diff --git a/cctk/parse_gaussian.py b/cctk/parse_gaussian.py index 336e1eb..47fcb84 100644 --- a/cctk/parse_gaussian.py +++ b/cctk/parse_gaussian.py @@ -127,7 +127,9 @@ def read_file_fast(file_text, filename, link1idx, max_len=20000, extended_opt_in # special geometry handling :/ if idx == 3: - if len(block_matches[3]) == len(word_matches[0]): + # ccw 10.8.2021 - changed "==" to "<=" to prevent issues where # geoms would get stuck. + # can't remember quite why this was needed. hopefully it is ok this way. tests pass. + if len(block_matches[3]) <= len(word_matches[0]): block_matches[3].append(match) else: block_matches[3][-1] = match diff --git a/test/static/cation_cl.out b/test/static/cation_cl.out new file mode 100644 index 0000000..67e2ecd --- /dev/null +++ b/test/static/cation_cl.out @@ -0,0 +1,157308 @@ + Entering Gaussian System, Link 0=g16 + Input=postts_210_210.gjf + Output=postts_210_210.out + AtFile(1): /n/home03/cwagen/basis_sets/pcseg1.bas + !---------------------------------------------------------------------- + ! Basis Set Exchange + ! Version v0.8.12 + ! https://www.basissetexchange.org + !---------------------------------------------------------------------- + ! Basis set: pcseg-1 + ! Description: Segmented contracted version of the pc-1 basis + ! Role: orbital + ! 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0.154474D+00 1.0000000 + D 6 1.00 + 0.168232D+03 0.110431D-01 + 0.494419D+02 0.780716D-01 + 0.180878D+02 0.264128D+00 + 0.719405D+01 0.485386D+00 + 0.282020D+01 0.500000D+00 + 0.101870D+01 0.227220D+00 + D 1 1.00 + 0.337000D+00 1.0000000 + **** + -Kr 0 + S 6 1.00 + 0.120331D+06 0.182528D-02 + 0.180679D+05 0.139974D-01 + 0.411152D+04 0.695845D-01 + 0.116136D+04 0.243471D+00 + 0.378605D+03 0.500000D+00 + 0.130886D+03 0.398923D+00 + S 4 1.00 + 0.249837D+03 -0.790662D-01 + 0.302557D+02 0.500000D+00 + 0.137065D+02 0.365371D+00 + 0.467780D+01 0.459156D-01 + S 2 1.00 + 0.375357D+01 0.500000D+00 + 0.157639D+01 0.209292D+00 + S 1 1.00 + 0.436357D+00 1.0000000 + S 1 1.00 + 0.159297D+00 1.0000000 + P 6 1.00 + 0.319862D+04 0.282945D-02 + 0.756666D+03 0.232762D-01 + 0.243943D+03 0.109451D+00 + 0.913837D+02 0.319847D+00 + 0.371244D+02 0.500000D+00 + 0.150593D+02 0.284531D+00 + P 3 1.00 + 0.956032D+01 0.288540D+00 + 0.401982D+01 0.500000D+00 + 0.169865D+01 0.235442D+00 + P 1 1.00 + 0.636321D+00 1.0000000 + P 1 1.00 + 0.180236D+00 1.0000000 + D 6 1.00 + 0.186382D+03 0.104609D-01 + 0.548882D+02 0.748792D-01 + 0.201773D+02 0.257087D+00 + 0.807921D+01 0.481565D+00 + 0.320673D+01 0.500000D+00 + 0.117886D+01 0.221870D+00 + D 1 1.00 + 0.393000D+00 1.0000000 + **** + Initial command: + /n/sw/g16_nehalem/g16/l1.exe "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62294.inp" -scrdir="/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/" + Entering Link 1 = /n/sw/g16_nehalem/g16/l1.exe PID= 62295. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision A.03, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 + 6-Oct-2021 + ****************************************** + %mem=32GB + %nprocshared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #p opt=modredundant freq=noraman b3lyp/gen empiricaldispersion=gd3bj p + op=hirshfeld scrf=(cpcm,solvent=toluene) + ---------------------------------------------------------------------- + 1/18=120,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,25=1,30=1,70=2101,71=1,72=13,74=-5,124=41/1,2,3; + 4//1; + 5/5=2,38=5,53=13/2; + 6/7=2,8=2,9=2,10=2,28=1,79=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,25=1,30=1,70=2105,71=1,72=13,74=-5,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=13/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1,79=1/1; + 99/9=1/99; + Leave Link 1 at Wed Oct 6 21:34:06 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + ----- + title + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + 6 4.40553 -4.16013 1.84338 + 6 3.99163 -3.61412 3.05704 + 6 2.94587 -2.69272 3.07794 + 6 2.31398 -2.30083 1.88745 + 6 2.76062 -2.83606 0.67216 + 6 3.79702 -3.76374 0.65031 + 1 5.2155 -4.88681 1.82966 + 1 4.46652 -3.88456 3.9971 + 1 2.27521 -2.53388 -0.24884 + 1 4.12375 -4.18301 -0.29882 + 8 2.56382 -2.15608 4.27931 + 6 2.51801 -0.7126 4.24906 + 1 3.48374 -0.33493 3.89155 + 1 2.39097 -0.40816 5.2918 + 17 0.7293 1.5803 3.43288 + 6 0.66967 2.95407 -0.34697 + 7 1.84695 2.59099 0.21925 + 1 1.90271 2.6792 1.24232 + 7 -0.33966 3.10447 0.54627 + 1 -0.0208 3.07279 1.52387 + 6 -1.53749 3.9242 0.35611 + 6 -1.5385 4.9752 1.48331 + 1 -1.44528 4.42626 -0.60818 + 6 -4.11756 3.85276 0.63711 + 6 -2.83528 5.76924 1.5958 + 1 -1.35506 4.46273 2.43914 + 1 -0.67561 5.63442 1.32796 + 6 -4.00942 4.81756 1.81321 + 1 -4.93014 3.13043 0.7874 + 1 -4.38294 4.4225 -0.26104 + 1 -2.75331 6.48641 2.42287 + 1 -3.00334 6.35988 0.68148 + 1 -4.95228 5.36931 1.92324 + 1 -3.85841 4.25824 2.75 + 6 3.07231 2.40783 -0.53208 + 1 3.09164 3.15485 -1.3284 + 6 3.07862 1.00665 -1.14574 + 6 4.33412 2.65823 0.35844 + 6 5.58857 2.42828 -0.49978 + 1 5.6801 1.38401 -0.82341 + 1 5.5882 3.06775 -1.39208 + 1 6.48421 2.67377 0.08429 + 6 4.38743 1.73829 1.5896 + 1 3.56148 1.94222 2.28132 + 1 4.36054 0.68058 1.30757 + 1 5.31872 1.92859 2.13965 + 6 4.30007 4.1274 0.81375 + 1 4.26625 4.80603 -0.04908 + 1 3.43444 4.33398 1.4531 + 1 5.20434 4.35727 1.39223 + 8 2.81437 0.01749 -0.4286 + 6 3.49628 -0.53466 -3.02633 + 6 3.61922 1.89802 -3.43525 + 6 3.76953 -0.22379 -4.52642 + 6 3.26611 1.20151 -4.74473 + 1 4.66809 2.22422 -3.42592 + 1 2.9673 2.74789 -3.22147 + 1 4.85132 -0.26997 -4.70913 + 1 3.289 -0.96328 -5.17392 + 1 3.73044 1.6894 -5.60845 + 1 2.17998 1.21721 -4.89454 + 7 3.41214 0.8379 -2.43148 + 6 4.67797 -1.28927 -2.40823 + 1 4.48727 -1.53923 -1.3615 + 1 4.88161 -2.20926 -2.9678 + 1 5.57436 -0.66108 -2.46732 + 6 2.15932 -1.25993 -2.86282 + 6 2.10225 -2.62748 -2.70198 + 6 0.94053 -0.52763 -2.91244 + 6 0.86576 -3.30961 -2.55064 + 1 3.01182 -3.2213 -2.66073 + 6 -0.27423 -1.1588 -2.80845 + 1 0.95954 0.55575 -2.99322 + 6 -0.3529 -2.56424 -2.61704 + 1 -1.19069 -0.57122 -2.84604 + 7 -3.01135 2.24941 -0.84116 + 6 -3.32753 0.90645 -0.81107 + 6 -3.19737 2.74058 -2.1413 + 6 -3.70711 0.53097 -2.10189 + 6 -3.60698 1.68991 -2.92441 + 1 -3.8402 1.73785 -3.9813 + 6 -2.96616 4.14671 -2.58741 + 1 -3.34201 4.24503 -3.61149 + 1 -3.48632 4.88978 -1.97254 + 1 -1.89773 4.39216 -2.59466 + 6 -4.27158 -0.73828 -2.56078 + 8 -4.55809 -1.58237 -1.54245 + 6 -5.15805 -2.85518 -1.86188 + 1 -6.19281 -2.68157 -2.18416 + 1 -4.622 -3.30842 -2.70368 + 6 -5.08305 -3.6981 -0.60861 + 1 -5.5475 -4.67589 -0.78669 + 1 -4.04158 -3.85269 -0.30447 + 1 -5.6066 -3.2081 0.22111 + 8 -4.49088 -1.01605 -3.72867 + 6 -3.24512 0.02682 0.37135 + 6 -2.36752 -1.03868 0.33789 + 6 -4.16107 0.13259 1.4538 + 6 -2.404 -2.05703 1.31792 + 1 -1.65542 -1.12563 -0.47496 + 6 -4.19326 -0.81865 2.44631 + 1 -4.86738 0.95935 1.47559 + 6 -1.57347 -3.20831 1.2308 + 6 -3.33188 -1.94772 2.40219 + 1 -4.90566 -0.73075 3.26527 + 6 -1.64126 -4.19568 2.18759 + 1 -0.89802 -3.30344 0.38302 + 6 -3.36873 -2.97918 3.3785 + 6 -2.54062 -4.07576 3.2757 + 1 -1.00308 -5.07371 2.10875 + 1 -4.07075 -2.89476 4.20706 + 1 -2.58151 -4.86084 4.02853 + 6 -2.8216 3.06042 0.37557 + 1 -2.68959 2.3417 1.19092 + 16 0.48807 3.17154 -2.02591 + 6 1.09213 -1.40787 1.96915 + 1 0.2333 -1.94953 2.36404 + 8 0.76635 -0.70446 0.89895 + 6 1.35964 -0.36425 3.15207 + 1 1.64146 0.48406 2.53132 + 6 0.02169 -0.3936 3.54686 + 6 -0.47894 -1.31027 4.59989 + 1 -0.94179 -0.70007 5.39043 + 1 -1.29046 -1.93006 4.19046 + 1 0.29151 -1.95291 5.02992 + 6 -0.94663 0.47658 2.85558 + 1 -1.98549 0.23855 3.0926 + 1 -1.32763 1.48206 3.02131 + 1 -0.78633 0.43974 1.76846 + 1 1.56461 -0.3741 0.36058 + 6 -1.58624 -3.24809 -2.4646 + 6 -1.61732 -4.60355 -2.22889 + 1 -2.50603 -2.67711 -2.525 + 1 -2.56997 -5.11421 -2.10321 + 6 0.80192 -4.70759 -2.30539 + 6 -0.41097 -5.33943 -2.14178 + 1 1.73101 -5.27277 -2.24171 + 1 -0.44613 -6.41006 -1.94831 + + Add virtual bond connecting atoms H130 and O51 Dist= 2.89D+00. + The following ModRedundant input section has been read: + B 116 119 F + B 15 128 F + B 15 121 F + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 138 NQM= 138 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 16 12 1 1 35 12 14 1 14 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 + NucSpn= 0 0 1 1 3 0 2 1 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.0000000 0.4037610 2.7928460 0.4037610 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 17.0000000 6.0000000 7.0000000 1.0000000 7.0000000 1.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 1 12 12 1 1 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 12 1 12 12 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 1 1 1 1 0 1 0 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 1 1 12 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 0 1 1 1 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 12 12 12 12 1 1 1 1 1 + AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 14 12 1 1 1 12 12 12 12 + AtmWgt= 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 2 0 1 1 1 0 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 12 1 12 1 14 12 12 12 12 + AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 0 1 0 1 2 0 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 12 1 1 1 12 16 12 1 1 + AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 1 0 1 1 1 0 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 12 1 1 1 16 12 12 12 12 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 1 1 0 0 0 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 12 1 12 12 1 12 1 12 12 1 + AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 0 0 1 0 1 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 12 1 32 12 1 16 12 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 + NucSpn= 1 1 0 1 0 0 1 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 16.0000000 6.0000000 1.0000000 8.0000000 6.0000000 1.0000000 + + Atom 121 122 123 124 125 126 127 128 129 130 + IAtWgt= 12 12 1 1 1 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 131 132 133 134 135 136 137 138 + IAtWgt= 12 12 1 1 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Wed Oct 6 21:34:06 2021, MaxMem= 4294967296 cpu: 3.2 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3937 estimate D2E/DX2 ! + ! R2 R(1,6) 1.3967 estimate D2E/DX2 ! + ! R3 R(1,7) 1.0883 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3939 estimate D2E/DX2 ! + ! R5 R(2,8) 1.0874 estimate D2E/DX2 ! + ! R6 R(3,4) 1.4036 estimate D2E/DX2 ! + ! R7 R(3,11) 1.3701 estimate D2E/DX2 ! + ! R8 R(4,5) 1.401 estimate D2E/DX2 ! + ! R9 R(4,116) 1.5156 estimate D2E/DX2 ! + ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! + ! R11 R(5,9) 1.0841 estimate D2E/DX2 ! + ! R12 R(6,10) 1.0878 estimate D2E/DX2 ! + ! R13 R(11,12) 1.4445 estimate D2E/DX2 ! + ! R14 R(12,13) 1.0968 estimate D2E/DX2 ! + ! R15 R(12,14) 1.0937 estimate D2E/DX2 ! + ! R16 R(12,119) 1.633 estimate D2E/DX2 ! + ! R17 R(15,119) 2.0634 estimate D2E/DX2 ! + ! R18 R(15,121) 2.1 Frozen ! + ! R19 R(15,126) 2.0881 estimate D2E/DX2 ! + ! R20 R(15,128) 2.1 Frozen ! + ! R21 R(16,17) 1.3559 estimate D2E/DX2 ! + ! R22 R(16,19) 1.3562 estimate D2E/DX2 ! + ! R23 R(16,115) 1.7027 estimate D2E/DX2 ! + ! R24 R(17,18) 1.0284 estimate D2E/DX2 ! + ! R25 R(17,35) 1.449 estimate D2E/DX2 ! + ! R26 R(19,20) 1.0288 estimate D2E/DX2 ! + ! R27 R(19,21) 1.4639 estimate D2E/DX2 ! + ! R28 R(21,22) 1.5412 estimate D2E/DX2 ! + ! R29 R(21,23) 1.0911 estimate D2E/DX2 ! + ! R30 R(21,113) 1.5477 estimate D2E/DX2 ! + ! R31 R(22,25) 1.5247 estimate D2E/DX2 ! + ! R32 R(22,26) 1.0999 estimate D2E/DX2 ! + ! R33 R(22,27) 1.0969 estimate D2E/DX2 ! + ! R34 R(24,28) 1.525 estimate D2E/DX2 ! + ! R35 R(24,29) 1.0976 estimate D2E/DX2 ! + ! R36 R(24,30) 1.0962 estimate D2E/DX2 ! + ! R37 R(24,113) 1.5413 estimate D2E/DX2 ! + ! R38 R(25,28) 1.5269 estimate D2E/DX2 ! + ! R39 R(25,31) 1.0978 estimate D2E/DX2 ! + ! R40 R(25,32) 1.1014 estimate D2E/DX2 ! + ! R41 R(28,33) 1.098 estimate D2E/DX2 ! + ! R42 R(28,34) 1.1015 estimate D2E/DX2 ! + ! R43 R(35,36) 1.092 estimate D2E/DX2 ! + ! R44 R(35,37) 1.5297 estimate D2E/DX2 ! + ! R45 R(35,38) 1.5646 estimate D2E/DX2 ! + ! R46 R(37,51) 1.25 estimate D2E/DX2 ! + ! R47 R(37,62) 1.339 estimate D2E/DX2 ! + ! R48 R(38,39) 1.5372 estimate D2E/DX2 ! + ! R49 R(38,43) 1.5378 estimate D2E/DX2 ! + ! R50 R(38,47) 1.5385 estimate D2E/DX2 ! + ! R51 R(39,40) 1.0971 estimate D2E/DX2 ! + ! R52 R(39,41) 1.0978 estimate D2E/DX2 ! + ! R53 R(39,42) 1.0971 estimate D2E/DX2 ! + ! R54 R(43,44) 1.0965 estimate D2E/DX2 ! + ! R55 R(43,45) 1.095 estimate D2E/DX2 ! + ! R56 R(43,46) 1.0982 estimate D2E/DX2 ! + ! R57 R(47,48) 1.0983 estimate D2E/DX2 ! + ! R58 R(47,49) 1.0958 estimate D2E/DX2 ! + ! R59 R(47,50) 1.0978 estimate D2E/DX2 ! + ! R60 R(51,130) 1.5291 estimate D2E/DX2 ! + ! R61 R(52,54) 1.5561 estimate D2E/DX2 ! + ! R62 R(52,62) 1.4983 estimate D2E/DX2 ! + ! R63 R(52,63) 1.5323 estimate D2E/DX2 ! + ! R64 R(52,67) 1.5298 estimate D2E/DX2 ! + ! R65 R(53,55) 1.5247 estimate D2E/DX2 ! + ! R66 R(53,56) 1.0985 estimate D2E/DX2 ! + ! R67 R(53,57) 1.0922 estimate D2E/DX2 ! + ! R68 R(53,62) 1.4745 estimate D2E/DX2 ! + ! R69 R(54,55) 1.5273 estimate D2E/DX2 ! + ! R70 R(54,58) 1.0981 estimate D2E/DX2 ! + ! R71 R(54,59) 1.0941 estimate D2E/DX2 ! + ! R72 R(55,60) 1.0953 estimate D2E/DX2 ! + ! R73 R(55,61) 1.0965 estimate D2E/DX2 ! + ! R74 R(63,64) 1.0929 estimate D2E/DX2 ! + ! R75 R(63,65) 1.0959 estimate D2E/DX2 ! + ! R76 R(63,66) 1.0962 estimate D2E/DX2 ! + ! R77 R(67,68) 1.3782 estimate D2E/DX2 ! + ! R78 R(67,69) 1.4227 estimate D2E/DX2 ! + ! R79 R(68,70) 1.4202 estimate D2E/DX2 ! + ! R80 R(68,71) 1.087 estimate D2E/DX2 ! + ! R81 R(69,72) 1.3729 estimate D2E/DX2 ! + ! R82 R(69,73) 1.0866 estimate D2E/DX2 ! + ! R83 R(70,74) 1.4301 estimate D2E/DX2 ! + ! R84 R(70,135) 1.4208 estimate D2E/DX2 ! + ! R85 R(72,74) 1.4206 estimate D2E/DX2 ! + ! R86 R(72,75) 1.0893 estimate D2E/DX2 ! + ! R87 R(74,131) 1.4185 estimate D2E/DX2 ! + ! R88 R(76,77) 1.38 estimate D2E/DX2 ! + ! R89 R(76,78) 1.4022 estimate D2E/DX2 ! + ! R90 R(76,113) 1.4745 estimate D2E/DX2 ! + ! R91 R(77,79) 1.3969 estimate D2E/DX2 ! + ! R92 R(77,96) 1.476 estimate D2E/DX2 ! + ! R93 R(78,80) 1.3729 estimate D2E/DX2 ! + ! R94 R(78,82) 1.4932 estimate D2E/DX2 ! + ! R95 R(79,80) 1.4247 estimate D2E/DX2 ! + ! R96 R(79,86) 1.4629 estimate D2E/DX2 ! + ! R97 R(80,81) 1.0834 estimate D2E/DX2 ! + ! R98 R(82,83) 1.0953 estimate D2E/DX2 ! + ! R99 R(82,84) 1.0958 estimate D2E/DX2 ! + ! R100 R(82,85) 1.0963 estimate D2E/DX2 ! + ! R101 R(86,87) 1.3534 estimate D2E/DX2 ! + ! R102 R(86,95) 1.2203 estimate D2E/DX2 ! + ! R103 R(87,88) 1.4429 estimate D2E/DX2 ! + ! R104 R(88,89) 1.0976 estimate D2E/DX2 ! + ! R105 R(88,90) 1.0961 estimate D2E/DX2 ! + ! R106 R(88,91) 1.5122 estimate D2E/DX2 ! + ! R107 R(91,92) 1.097 estimate D2E/DX2 ! + ! R108 R(91,93) 1.0959 estimate D2E/DX2 ! + ! R109 R(91,94) 1.0967 estimate D2E/DX2 ! + ! R110 R(96,97) 1.3808 estimate D2E/DX2 ! + ! R111 R(96,98) 1.4219 estimate D2E/DX2 ! + ! R112 R(97,99) 1.4138 estimate D2E/DX2 ! + ! R113 R(97,100) 1.0841 estimate D2E/DX2 ! + ! R114 R(98,101) 1.3751 estimate D2E/DX2 ! + ! R115 R(98,102) 1.0876 estimate D2E/DX2 ! + ! R116 R(99,103) 1.4223 estimate D2E/DX2 ! + ! R117 R(99,104) 1.4313 estimate D2E/DX2 ! + ! R118 R(101,104) 1.4208 estimate D2E/DX2 ! + ! R119 R(101,105) 1.089 estimate D2E/DX2 ! + ! R120 R(103,106) 1.3766 estimate D2E/DX2 ! + ! R121 R(103,107) 1.0881 estimate D2E/DX2 ! + ! R122 R(104,108) 1.4207 estimate D2E/DX2 ! + ! R123 R(106,109) 1.4168 estimate D2E/DX2 ! + ! R124 R(106,110) 1.0883 estimate D2E/DX2 ! + ! R125 R(108,109) 1.378 estimate D2E/DX2 ! + ! R126 R(108,111) 1.0892 estimate D2E/DX2 ! + ! R127 R(109,112) 1.0885 estimate D2E/DX2 ! + ! R128 R(113,114) 1.0949 estimate D2E/DX2 ! + ! R129 R(116,117) 1.0895 estimate D2E/DX2 ! + ! R130 R(116,118) 1.3215 estimate D2E/DX2 ! + ! R131 R(116,119) 1.6 Frozen ! + ! R132 R(118,130) 1.0179 estimate D2E/DX2 ! + ! R133 R(119,120) 1.0883 estimate D2E/DX2 ! + ! R134 R(119,121) 1.3953 estimate D2E/DX2 ! + ! R135 R(121,122) 1.4832 estimate D2E/DX2 ! + ! R136 R(121,126) 1.474 estimate D2E/DX2 ! + ! R137 R(122,123) 1.1007 estimate D2E/DX2 ! + ! R138 R(122,124) 1.1002 estimate D2E/DX2 ! + ! R139 R(122,125) 1.0916 estimate D2E/DX2 ! + ! R140 R(126,127) 1.0918 estimate D2E/DX2 ! + ! R141 R(126,128) 1.0879 estimate D2E/DX2 ! + ! R142 R(126,129) 1.0995 estimate D2E/DX2 ! + ! R143 R(131,132) 1.3762 estimate D2E/DX2 ! + ! R144 R(131,133) 1.0843 estimate D2E/DX2 ! + ! R145 R(132,134) 1.0882 estimate D2E/DX2 ! + ! R146 R(132,136) 1.4158 estimate D2E/DX2 ! + ! R147 R(135,136) 1.3773 estimate D2E/DX2 ! + ! R148 R(135,137) 1.0894 estimate D2E/DX2 ! + ! R149 R(136,138) 1.0885 estimate D2E/DX2 ! + ! A1 A(2,1,6) 120.2169 estimate D2E/DX2 ! + ! A2 A(2,1,7) 119.5792 estimate D2E/DX2 ! + ! A3 A(6,1,7) 120.1982 estimate D2E/DX2 ! + ! A4 A(1,2,3) 119.6582 estimate D2E/DX2 ! + ! A5 A(1,2,8) 121.7157 estimate D2E/DX2 ! + ! A6 A(3,2,8) 118.6256 estimate D2E/DX2 ! + ! A7 A(2,3,4) 120.6361 estimate D2E/DX2 ! + ! A8 A(2,3,11) 118.7664 estimate D2E/DX2 ! + ! A9 A(4,3,11) 120.5846 estimate D2E/DX2 ! + ! A10 A(3,4,5) 119.0473 estimate D2E/DX2 ! + ! A11 A(3,4,116) 118.7979 estimate D2E/DX2 ! + ! A12 A(5,4,116) 121.9284 estimate D2E/DX2 ! + ! A13 A(4,5,6) 120.3906 estimate D2E/DX2 ! + ! A14 A(4,5,9) 119.1906 estimate D2E/DX2 ! + ! A15 A(6,5,9) 120.4069 estimate D2E/DX2 ! + ! A16 A(1,6,5) 120.0277 estimate D2E/DX2 ! + ! A17 A(1,6,10) 120.3342 estimate D2E/DX2 ! + ! A18 A(5,6,10) 119.6363 estimate D2E/DX2 ! + ! A19 A(3,11,12) 112.4493 estimate D2E/DX2 ! + ! A20 A(11,12,13) 108.8435 estimate D2E/DX2 ! + ! A21 A(11,12,14) 105.1815 estimate D2E/DX2 ! + ! A22 A(11,12,119) 104.4616 estimate D2E/DX2 ! + ! A23 A(13,12,14) 108.4933 estimate D2E/DX2 ! + ! A24 A(13,12,119) 109.3993 estimate D2E/DX2 ! + ! A25 A(14,12,119) 119.9147 estimate D2E/DX2 ! + ! A26 A(119,15,126) 73.1075 estimate D2E/DX2 ! + ! A27 A(17,16,19) 113.6313 estimate D2E/DX2 ! + ! A28 A(17,16,115) 122.588 estimate D2E/DX2 ! + ! A29 A(19,16,115) 123.7737 estimate D2E/DX2 ! + ! A30 A(16,17,18) 116.0755 estimate D2E/DX2 ! + ! A31 A(16,17,35) 123.4757 estimate D2E/DX2 ! + ! A32 A(18,17,35) 118.7401 estimate D2E/DX2 ! + ! A33 A(16,19,20) 113.0662 estimate D2E/DX2 ! + ! A34 A(16,19,21) 125.84 estimate D2E/DX2 ! + ! A35 A(20,19,21) 113.2221 estimate D2E/DX2 ! + ! A36 A(19,21,22) 106.7026 estimate D2E/DX2 ! + ! A37 A(19,21,23) 107.6578 estimate D2E/DX2 ! + ! A38 A(19,21,113) 111.3915 estimate D2E/DX2 ! + ! A39 A(22,21,23) 109.4304 estimate D2E/DX2 ! + ! A40 A(22,21,113) 111.7684 estimate D2E/DX2 ! + ! A41 A(23,21,113) 109.7579 estimate D2E/DX2 ! + ! A42 A(21,22,25) 114.1837 estimate D2E/DX2 ! + ! A43 A(21,22,26) 108.5257 estimate D2E/DX2 ! + ! A44 A(21,22,27) 107.8019 estimate D2E/DX2 ! + ! A45 A(25,22,26) 108.6852 estimate D2E/DX2 ! + ! A46 A(25,22,27) 111.5006 estimate D2E/DX2 ! + ! A47 A(26,22,27) 105.7753 estimate D2E/DX2 ! + ! A48 A(28,24,29) 111.3 estimate D2E/DX2 ! + ! A49 A(28,24,30) 108.6757 estimate D2E/DX2 ! + ! A50 A(28,24,113) 113.3567 estimate D2E/DX2 ! + ! A51 A(29,24,30) 105.9625 estimate D2E/DX2 ! + ! A52 A(29,24,113) 107.903 estimate D2E/DX2 ! + ! A53 A(30,24,113) 109.3721 estimate D2E/DX2 ! + ! A54 A(22,25,28) 109.8716 estimate D2E/DX2 ! + ! A55 A(22,25,31) 109.4085 estimate D2E/DX2 ! + ! A56 A(22,25,32) 110.3536 estimate D2E/DX2 ! + ! A57 A(28,25,31) 110.9351 estimate D2E/DX2 ! + ! A58 A(28,25,32) 109.5784 estimate D2E/DX2 ! + ! A59 A(31,25,32) 106.6479 estimate D2E/DX2 ! + ! A60 A(24,28,25) 109.8168 estimate D2E/DX2 ! + ! A61 A(24,28,33) 109.5304 estimate D2E/DX2 ! + ! A62 A(24,28,34) 110.1429 estimate D2E/DX2 ! + ! A63 A(25,28,33) 111.186 estimate D2E/DX2 ! + ! A64 A(25,28,34) 109.4005 estimate D2E/DX2 ! + ! A65 A(33,28,34) 106.7188 estimate D2E/DX2 ! + ! A66 A(17,35,36) 107.855 estimate D2E/DX2 ! + ! A67 A(17,35,37) 109.1044 estimate D2E/DX2 ! + ! A68 A(17,35,38) 111.5096 estimate D2E/DX2 ! + ! A69 A(36,35,37) 109.5115 estimate D2E/DX2 ! + ! A70 A(36,35,38) 106.9355 estimate D2E/DX2 ! + ! A71 A(37,35,38) 111.8148 estimate D2E/DX2 ! + ! A72 A(35,37,51) 119.5922 estimate D2E/DX2 ! + ! A73 A(35,37,62) 120.1114 estimate D2E/DX2 ! + ! A74 A(51,37,62) 120.2533 estimate D2E/DX2 ! + ! A75 A(35,38,39) 108.4467 estimate D2E/DX2 ! + ! A76 A(35,38,43) 112.8234 estimate D2E/DX2 ! + ! A77 A(35,38,47) 107.6638 estimate D2E/DX2 ! + ! A78 A(39,38,43) 109.2195 estimate D2E/DX2 ! + ! A79 A(39,38,47) 109.0346 estimate D2E/DX2 ! + ! A80 A(43,38,47) 109.5784 estimate D2E/DX2 ! + ! A81 A(38,39,40) 112.034 estimate D2E/DX2 ! + ! A82 A(38,39,41) 111.4924 estimate D2E/DX2 ! + ! A83 A(38,39,42) 109.6034 estimate D2E/DX2 ! + ! A84 A(40,39,41) 108.3438 estimate D2E/DX2 ! + ! A85 A(40,39,42) 107.5744 estimate D2E/DX2 ! + ! A86 A(41,39,42) 107.6175 estimate D2E/DX2 ! + ! A87 A(38,43,44) 111.573 estimate D2E/DX2 ! + ! A88 A(38,43,45) 111.7644 estimate D2E/DX2 ! + ! A89 A(38,43,46) 109.0694 estimate D2E/DX2 ! + ! A90 A(44,43,45) 108.8831 estimate D2E/DX2 ! + ! A91 A(44,43,46) 106.8931 estimate D2E/DX2 ! + ! A92 A(45,43,46) 108.4943 estimate D2E/DX2 ! + ! A93 A(38,47,48) 110.9929 estimate D2E/DX2 ! + ! A94 A(38,47,49) 111.7273 estimate D2E/DX2 ! + ! A95 A(38,47,50) 109.7348 estimate D2E/DX2 ! + ! A96 A(48,47,49) 108.5162 estimate D2E/DX2 ! + ! A97 A(48,47,50) 108.0572 estimate D2E/DX2 ! + ! A98 A(49,47,50) 107.6842 estimate D2E/DX2 ! + ! A99 A(37,51,130) 132.1854 estimate D2E/DX2 ! + ! A100 A(54,52,62) 102.0972 estimate D2E/DX2 ! + ! A101 A(54,52,63) 110.5988 estimate D2E/DX2 ! + ! A102 A(54,52,67) 110.5612 estimate D2E/DX2 ! + ! A103 A(62,52,63) 109.5305 estimate D2E/DX2 ! + ! A104 A(62,52,67) 110.0479 estimate D2E/DX2 ! + ! A105 A(63,52,67) 113.4155 estimate D2E/DX2 ! + ! A106 A(55,53,56) 111.3524 estimate D2E/DX2 ! + ! A107 A(55,53,57) 112.6641 estimate D2E/DX2 ! + ! A108 A(55,53,62) 102.9266 estimate D2E/DX2 ! + ! A109 A(56,53,57) 109.7059 estimate D2E/DX2 ! + ! A110 A(56,53,62) 109.9873 estimate D2E/DX2 ! + ! A111 A(57,53,62) 110.0203 estimate D2E/DX2 ! + ! A112 A(52,54,55) 105.4471 estimate D2E/DX2 ! + ! A113 A(52,54,58) 108.9647 estimate D2E/DX2 ! + ! A114 A(52,54,59) 110.9994 estimate D2E/DX2 ! + ! A115 A(55,54,58) 109.8884 estimate D2E/DX2 ! + ! A116 A(55,54,59) 113.6659 estimate D2E/DX2 ! + ! A117 A(58,54,59) 107.8059 estimate D2E/DX2 ! + ! A118 A(53,55,54) 103.1332 estimate D2E/DX2 ! + ! A119 A(53,55,60) 112.062 estimate D2E/DX2 ! + ! A120 A(53,55,61) 109.8892 estimate D2E/DX2 ! + ! A121 A(54,55,60) 112.8731 estimate D2E/DX2 ! + ! A122 A(54,55,61) 111.0621 estimate D2E/DX2 ! + ! A123 A(60,55,61) 107.807 estimate D2E/DX2 ! + ! A124 A(37,62,52) 120.7086 estimate D2E/DX2 ! + ! A125 A(37,62,53) 126.7302 estimate D2E/DX2 ! + ! A126 A(52,62,53) 112.3628 estimate D2E/DX2 ! + ! A127 A(52,63,64) 111.3708 estimate D2E/DX2 ! + ! A128 A(52,63,65) 110.5338 estimate D2E/DX2 ! + ! A129 A(52,63,66) 109.0664 estimate D2E/DX2 ! + ! A130 A(64,63,65) 109.2354 estimate D2E/DX2 ! + ! A131 A(64,63,66) 108.9885 estimate D2E/DX2 ! + ! A132 A(65,63,66) 107.5547 estimate D2E/DX2 ! + ! A133 A(52,67,68) 121.2732 estimate D2E/DX2 ! + ! A134 A(52,67,69) 120.0613 estimate D2E/DX2 ! + ! A135 A(68,67,69) 118.6425 estimate D2E/DX2 ! + ! A136 A(67,68,70) 121.6736 estimate D2E/DX2 ! + ! A137 A(67,68,71) 120.787 estimate D2E/DX2 ! + ! A138 A(70,68,71) 117.5208 estimate D2E/DX2 ! + ! A139 A(67,69,72) 121.2459 estimate D2E/DX2 ! + ! A140 A(67,69,73) 120.0537 estimate D2E/DX2 ! + ! A141 A(72,69,73) 118.6532 estimate D2E/DX2 ! + ! A142 A(68,70,74) 119.1193 estimate D2E/DX2 ! + ! A143 A(68,70,135) 122.0122 estimate D2E/DX2 ! + ! A144 A(74,70,135) 118.8536 estimate D2E/DX2 ! + ! A145 A(69,72,74) 120.9332 estimate D2E/DX2 ! + ! A146 A(69,72,75) 119.5925 estimate D2E/DX2 ! + ! A147 A(74,72,75) 119.4534 estimate D2E/DX2 ! + ! A148 A(70,74,72) 118.3406 estimate D2E/DX2 ! + ! A149 A(70,74,131) 118.9918 estimate D2E/DX2 ! + ! A150 A(72,74,131) 122.6563 estimate D2E/DX2 ! + ! A151 A(77,76,78) 109.311 estimate D2E/DX2 ! + ! A152 A(77,76,113) 123.1438 estimate D2E/DX2 ! + ! A153 A(78,76,113) 126.1233 estimate D2E/DX2 ! + ! A154 A(76,77,79) 107.6794 estimate D2E/DX2 ! + ! A155 A(76,77,96) 125.7765 estimate D2E/DX2 ! + ! A156 A(79,77,96) 126.5296 estimate D2E/DX2 ! + ! A157 A(76,78,80) 107.4812 estimate D2E/DX2 ! + ! A158 A(76,78,82) 125.8958 estimate D2E/DX2 ! + ! A159 A(80,78,82) 126.6151 estimate D2E/DX2 ! + ! A160 A(77,79,80) 107.2022 estimate D2E/DX2 ! + ! A161 A(77,79,86) 128.8966 estimate D2E/DX2 ! + ! A162 A(80,79,86) 123.4899 estimate D2E/DX2 ! + ! A163 A(78,80,79) 108.3118 estimate D2E/DX2 ! + ! A164 A(78,80,81) 125.9305 estimate D2E/DX2 ! + ! A165 A(79,80,81) 125.7392 estimate D2E/DX2 ! + ! A166 A(78,82,83) 108.1028 estimate D2E/DX2 ! + ! A167 A(78,82,84) 113.4177 estimate D2E/DX2 ! + ! A168 A(78,82,85) 111.3286 estimate D2E/DX2 ! + ! A169 A(83,82,84) 107.5103 estimate D2E/DX2 ! + ! A170 A(83,82,85) 107.9474 estimate D2E/DX2 ! + ! A171 A(84,82,85) 108.3313 estimate D2E/DX2 ! + ! A172 A(79,86,87) 112.7547 estimate D2E/DX2 ! + ! A173 A(79,86,95) 124.5423 estimate D2E/DX2 ! + ! A174 A(87,86,95) 122.6905 estimate D2E/DX2 ! + ! A175 A(86,87,88) 118.1398 estimate D2E/DX2 ! + ! A176 A(87,88,89) 108.5102 estimate D2E/DX2 ! + ! A177 A(87,88,90) 109.3557 estimate D2E/DX2 ! + ! A178 A(87,88,91) 106.7145 estimate D2E/DX2 ! + ! A179 A(89,88,90) 107.5151 estimate D2E/DX2 ! + ! A180 A(89,88,91) 112.2261 estimate D2E/DX2 ! + ! A181 A(90,88,91) 112.441 estimate D2E/DX2 ! + ! A182 A(88,91,92) 109.9557 estimate D2E/DX2 ! + ! A183 A(88,91,93) 110.8398 estimate D2E/DX2 ! + ! A184 A(88,91,94) 110.7504 estimate D2E/DX2 ! + ! A185 A(92,91,93) 108.7629 estimate D2E/DX2 ! + ! A186 A(92,91,94) 108.5989 estimate D2E/DX2 ! + ! A187 A(93,91,94) 107.8627 estimate D2E/DX2 ! + ! A188 A(77,96,97) 118.4204 estimate D2E/DX2 ! + ! A189 A(77,96,98) 121.974 estimate D2E/DX2 ! + ! A190 A(97,96,98) 119.0299 estimate D2E/DX2 ! + ! A191 A(96,97,99) 121.5083 estimate D2E/DX2 ! + ! A192 A(96,97,100) 119.8363 estimate D2E/DX2 ! + ! A193 A(99,97,100) 118.6139 estimate D2E/DX2 ! + ! A194 A(96,98,101) 120.8682 estimate D2E/DX2 ! + ! A195 A(96,98,102) 119.3494 estimate D2E/DX2 ! + ! A196 A(101,98,102) 119.7478 estimate D2E/DX2 ! + ! A197 A(97,99,103) 121.7037 estimate D2E/DX2 ! + ! A198 A(97,99,104) 119.1334 estimate D2E/DX2 ! + ! A199 A(103,99,104) 119.1305 estimate D2E/DX2 ! + ! A200 A(98,101,104) 120.8711 estimate D2E/DX2 ! + ! A201 A(98,101,105) 120.1497 estimate D2E/DX2 ! + ! A202 A(104,101,105) 118.9524 estimate D2E/DX2 ! + ! A203 A(99,103,106) 120.6154 estimate D2E/DX2 ! + ! A204 A(99,103,107) 118.7499 estimate D2E/DX2 ! + ! A205 A(106,103,107) 120.6232 estimate D2E/DX2 ! + ! A206 A(99,104,101) 118.5053 estimate D2E/DX2 ! + ! A207 A(99,104,108) 118.8129 estimate D2E/DX2 ! + ! A208 A(101,104,108) 122.6752 estimate D2E/DX2 ! + ! A209 A(103,106,109) 120.2894 estimate D2E/DX2 ! + ! A210 A(103,106,110) 119.9635 estimate D2E/DX2 ! + ! A211 A(109,106,110) 119.747 estimate D2E/DX2 ! + ! A212 A(104,108,109) 120.7237 estimate D2E/DX2 ! + ! A213 A(104,108,111) 118.8925 estimate D2E/DX2 ! + ! A214 A(109,108,111) 120.3811 estimate D2E/DX2 ! + ! A215 A(106,109,108) 120.4077 estimate D2E/DX2 ! + ! A216 A(106,109,112) 119.6031 estimate D2E/DX2 ! + ! A217 A(108,109,112) 119.9869 estimate D2E/DX2 ! + ! A218 A(21,113,24) 114.3826 estimate D2E/DX2 ! + ! A219 A(21,113,76) 113.7885 estimate D2E/DX2 ! + ! A220 A(21,113,114) 106.0028 estimate D2E/DX2 ! + ! A221 A(24,113,76) 108.3342 estimate D2E/DX2 ! + ! A222 A(24,113,114) 108.2073 estimate D2E/DX2 ! + ! A223 A(76,113,114) 105.6032 estimate D2E/DX2 ! + ! A224 A(4,116,117) 111.2317 estimate D2E/DX2 ! + ! A225 A(4,116,118) 117.9511 estimate D2E/DX2 ! + ! A226 A(4,116,119) 106.8203 estimate D2E/DX2 ! + ! A227 A(117,116,118) 111.337 estimate D2E/DX2 ! + ! A228 A(117,116,119) 100.8426 estimate D2E/DX2 ! + ! A229 A(118,116,119) 107.0238 estimate D2E/DX2 ! + ! A230 A(116,118,130) 114.0639 estimate D2E/DX2 ! + ! A231 A(12,119,15) 109.0455 estimate D2E/DX2 ! + ! A232 A(12,119,116) 118.4325 estimate D2E/DX2 ! + ! A233 A(12,119,120) 111.4542 estimate D2E/DX2 ! + ! A234 A(12,119,121) 119.0553 estimate D2E/DX2 ! + ! A235 A(15,119,116) 131.6246 estimate D2E/DX2 ! + ! A236 A(15,119,120) 54.6994 estimate D2E/DX2 ! + ! A237 A(116,119,120) 97.471 estimate D2E/DX2 ! + ! A238 A(116,119,121) 92.0142 estimate D2E/DX2 ! + ! A239 A(120,119,121) 115.2206 estimate D2E/DX2 ! + ! A240 A(15,121,122) 137.1561 estimate D2E/DX2 ! + ! A241 A(119,121,122) 122.5173 estimate D2E/DX2 ! + ! A242 A(119,121,126) 119.0001 estimate D2E/DX2 ! + ! A243 A(122,121,126) 118.431 estimate D2E/DX2 ! + ! A244 A(121,122,123) 108.013 estimate D2E/DX2 ! + ! A245 A(121,122,124) 109.4474 estimate D2E/DX2 ! + ! A246 A(121,122,125) 113.9122 estimate D2E/DX2 ! + ! A247 A(123,122,124) 105.6295 estimate D2E/DX2 ! + ! A248 A(123,122,125) 109.8915 estimate D2E/DX2 ! + ! A249 A(124,122,125) 109.6083 estimate D2E/DX2 ! + ! A250 A(15,126,127) 144.9742 estimate D2E/DX2 ! + ! A251 A(15,126,128) 75.5492 estimate D2E/DX2 ! + ! A252 A(15,126,129) 100.0237 estimate D2E/DX2 ! + ! A253 A(121,126,127) 113.2374 estimate D2E/DX2 ! + ! A254 A(121,126,128) 134.7665 estimate D2E/DX2 ! + ! A255 A(121,126,129) 110.3741 estimate D2E/DX2 ! + ! A256 A(127,126,128) 80.5146 estimate D2E/DX2 ! + ! A257 A(127,126,129) 110.2466 estimate D2E/DX2 ! + ! A258 A(128,126,129) 103.4527 estimate D2E/DX2 ! + ! A259 A(74,131,132) 120.8572 estimate D2E/DX2 ! + ! A260 A(74,131,133) 118.5366 estimate D2E/DX2 ! + ! A261 A(132,131,133) 120.6015 estimate D2E/DX2 ! + ! A262 A(131,132,134) 120.118 estimate D2E/DX2 ! + ! A263 A(131,132,136) 120.2158 estimate D2E/DX2 ! + ! A264 A(134,132,136) 119.6654 estimate D2E/DX2 ! + ! A265 A(70,135,136) 120.7609 estimate D2E/DX2 ! + ! A266 A(70,135,137) 118.8332 estimate D2E/DX2 ! + ! A267 A(136,135,137) 120.4046 estimate D2E/DX2 ! + ! A268 A(132,136,135) 120.3042 estimate D2E/DX2 ! + ! A269 A(132,136,138) 119.6458 estimate D2E/DX2 ! + ! A270 A(135,136,138) 120.0496 estimate D2E/DX2 ! + ! A271 L(51,130,118,1,-1) 175.6849 estimate D2E/DX2 ! + ! A272 L(51,130,118,1,-2) 180.959 estimate D2E/DX2 ! + ! D1 D(6,1,2,3) 1.4741 estimate D2E/DX2 ! + ! D2 D(6,1,2,8) -178.2894 estimate D2E/DX2 ! + ! D3 D(7,1,2,3) -179.394 estimate D2E/DX2 ! + ! D4 D(7,1,2,8) 0.8425 estimate D2E/DX2 ! + ! D5 D(2,1,6,5) -0.9681 estimate D2E/DX2 ! + ! D6 D(2,1,6,10) 179.5293 estimate D2E/DX2 ! + ! D7 D(7,1,6,5) 179.9054 estimate D2E/DX2 ! + ! D8 D(7,1,6,10) 0.4028 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) -0.5722 estimate D2E/DX2 ! + ! D10 D(1,2,3,11) -179.2721 estimate D2E/DX2 ! + ! D11 D(8,2,3,4) 179.1986 estimate D2E/DX2 ! + ! D12 D(8,2,3,11) 0.4987 estimate D2E/DX2 ! + ! D13 D(2,3,4,5) -0.825 estimate D2E/DX2 ! + ! D14 D(2,3,4,116) 173.816 estimate D2E/DX2 ! + ! D15 D(11,3,4,5) 177.8512 estimate D2E/DX2 ! + ! D16 D(11,3,4,116) -7.5078 estimate D2E/DX2 ! + ! D17 D(2,3,11,12) 128.1304 estimate D2E/DX2 ! + ! D18 D(4,3,11,12) -50.5702 estimate D2E/DX2 ! + ! D19 D(3,4,5,6) 1.3367 estimate D2E/DX2 ! + ! D20 D(3,4,5,9) -179.9109 estimate D2E/DX2 ! + ! D21 D(116,4,5,6) -173.1294 estimate D2E/DX2 ! + ! D22 D(116,4,5,9) 5.623 estimate D2E/DX2 ! + ! D23 D(3,4,116,117) -71.0101 estimate D2E/DX2 ! + ! D24 D(3,4,116,118) 158.5954 estimate D2E/DX2 ! + ! D25 D(3,4,116,119) 38.1542 estimate D2E/DX2 ! + ! D26 D(5,4,116,117) 103.4694 estimate D2E/DX2 ! + ! D27 D(5,4,116,118) -26.9252 estimate D2E/DX2 ! + ! D28 D(5,4,116,119) -147.3663 estimate D2E/DX2 ! + ! D29 D(4,5,6,1) -0.452 estimate D2E/DX2 ! + ! D30 D(4,5,6,10) 179.0541 estimate D2E/DX2 ! + ! D31 D(9,5,6,1) -179.1891 estimate D2E/DX2 ! + ! D32 D(9,5,6,10) 0.317 estimate D2E/DX2 ! + ! D33 D(3,11,12,13) -53.5405 estimate D2E/DX2 ! + ! D34 D(3,11,12,14) -169.6367 estimate D2E/DX2 ! + ! D35 D(3,11,12,119) 63.2327 estimate D2E/DX2 ! + ! D36 D(11,12,119,15) 161.3181 estimate D2E/DX2 ! + ! D37 D(11,12,119,116) -28.2762 estimate D2E/DX2 ! + ! D38 D(11,12,119,120) -140.0931 estimate D2E/DX2 ! + ! D39 D(11,12,119,121) 81.9988 estimate D2E/DX2 ! + ! D40 D(13,12,119,15) -82.2938 estimate D2E/DX2 ! + ! D41 D(13,12,119,116) 88.1119 estimate D2E/DX2 ! + ! D42 D(13,12,119,120) -23.705 estimate D2E/DX2 ! + ! D43 D(13,12,119,121) -161.6131 estimate D2E/DX2 ! + ! D44 D(14,12,119,15) 43.9049 estimate D2E/DX2 ! + ! D45 D(14,12,119,116) -145.6895 estimate D2E/DX2 ! + ! D46 D(14,12,119,120) 102.4936 estimate D2E/DX2 ! + ! D47 D(14,12,119,121) -35.4145 estimate D2E/DX2 ! + ! D48 D(126,15,119,12) -144.5862 estimate D2E/DX2 ! + ! D49 D(126,15,119,116) 46.7212 estimate D2E/DX2 ! + ! D50 D(126,15,119,120) 112.1356 estimate D2E/DX2 ! + ! D51 D(119,15,126,127) 129.9587 estimate D2E/DX2 ! + ! D52 D(119,15,126,128) 178.3384 estimate D2E/DX2 ! + ! D53 D(119,15,126,129) -80.2172 estimate D2E/DX2 ! + ! D54 D(19,16,17,18) -13.3687 estimate D2E/DX2 ! + ! D55 D(19,16,17,35) -178.2506 estimate D2E/DX2 ! + ! D56 D(115,16,17,18) 167.566 estimate D2E/DX2 ! + ! D57 D(115,16,17,35) 2.6842 estimate D2E/DX2 ! + ! D58 D(17,16,19,20) 9.5419 estimate D2E/DX2 ! + ! D59 D(17,16,19,21) 156.2863 estimate D2E/DX2 ! + ! D60 D(115,16,19,20) -171.4056 estimate D2E/DX2 ! + ! D61 D(115,16,19,21) -24.6612 estimate D2E/DX2 ! + ! D62 D(16,17,35,36) 36.1053 estimate D2E/DX2 ! + ! D63 D(16,17,35,37) -82.7711 estimate D2E/DX2 ! + ! D64 D(16,17,35,38) 153.2277 estimate D2E/DX2 ! + ! D65 D(18,17,35,36) -128.3983 estimate D2E/DX2 ! + ! D66 D(18,17,35,37) 112.7253 estimate D2E/DX2 ! + ! D67 D(18,17,35,38) -11.2759 estimate D2E/DX2 ! + ! D68 D(16,19,21,22) -120.1138 estimate D2E/DX2 ! + ! D69 D(16,19,21,23) -2.7262 estimate D2E/DX2 ! + ! D70 D(16,19,21,113) 117.652 estimate D2E/DX2 ! + ! D71 D(20,19,21,22) 26.5869 estimate D2E/DX2 ! + ! D72 D(20,19,21,23) 143.9745 estimate D2E/DX2 ! + ! D73 D(20,19,21,113) -95.6473 estimate D2E/DX2 ! + ! D74 D(19,21,22,25) -169.9086 estimate D2E/DX2 ! + ! D75 D(19,21,22,26) -48.5183 estimate D2E/DX2 ! + ! D76 D(19,21,22,27) 65.6075 estimate D2E/DX2 ! + ! D77 D(23,21,22,25) 73.8811 estimate D2E/DX2 ! + ! D78 D(23,21,22,26) -164.7286 estimate D2E/DX2 ! + ! D79 D(23,21,22,27) -50.6028 estimate D2E/DX2 ! + ! D80 D(113,21,22,25) -47.9119 estimate D2E/DX2 ! + ! D81 D(113,21,22,26) 73.4784 estimate D2E/DX2 ! + ! D82 D(113,21,22,27) -172.3958 estimate D2E/DX2 ! + ! D83 D(19,21,113,24) 161.289 estimate D2E/DX2 ! + ! D84 D(19,21,113,76) -73.4551 estimate D2E/DX2 ! + ! D85 D(19,21,113,114) 42.1535 estimate D2E/DX2 ! + ! D86 D(22,21,113,24) 42.0275 estimate D2E/DX2 ! + ! D87 D(22,21,113,76) 167.2834 estimate D2E/DX2 ! + ! D88 D(22,21,113,114) -77.108 estimate D2E/DX2 ! + ! D89 D(23,21,113,24) -79.5768 estimate D2E/DX2 ! + ! D90 D(23,21,113,76) 45.6791 estimate D2E/DX2 ! + ! D91 D(23,21,113,114) 161.2877 estimate D2E/DX2 ! + ! D92 D(21,22,25,28) 57.605 estimate D2E/DX2 ! + ! D93 D(21,22,25,31) 179.6216 estimate D2E/DX2 ! + ! D94 D(21,22,25,32) -63.3339 estimate D2E/DX2 ! + ! D95 D(26,22,25,28) -63.6971 estimate D2E/DX2 ! + ! D96 D(26,22,25,31) 58.3195 estimate D2E/DX2 ! + ! D97 D(26,22,25,32) 175.3639 estimate D2E/DX2 ! + ! D98 D(27,22,25,28) -179.9082 estimate D2E/DX2 ! + ! D99 D(27,22,25,31) -57.8916 estimate D2E/DX2 ! + ! D100 D(27,22,25,32) 59.1529 estimate D2E/DX2 ! + ! D101 D(29,24,28,25) 177.7155 estimate D2E/DX2 ! + ! D102 D(29,24,28,33) -59.9121 estimate D2E/DX2 ! + ! D103 D(29,24,28,34) 57.1677 estimate D2E/DX2 ! + ! D104 D(30,24,28,25) -65.966 estimate D2E/DX2 ! + ! D105 D(30,24,28,33) 56.4063 estimate D2E/DX2 ! + ! D106 D(30,24,28,34) 173.4861 estimate D2E/DX2 ! + ! D107 D(113,24,28,25) 55.861 estimate D2E/DX2 ! + ! D108 D(113,24,28,33) 178.2334 estimate D2E/DX2 ! + ! D109 D(113,24,28,34) -64.6868 estimate D2E/DX2 ! + ! D110 D(28,24,113,21) -47.4097 estimate D2E/DX2 ! + ! D111 D(28,24,113,76) -175.4884 estimate D2E/DX2 ! + ! D112 D(28,24,113,114) 70.4768 estimate D2E/DX2 ! + ! D113 D(29,24,113,21) -171.1421 estimate D2E/DX2 ! + ! D114 D(29,24,113,76) 60.7792 estimate D2E/DX2 ! + ! D115 D(29,24,113,114) -53.2556 estimate D2E/DX2 ! + ! D116 D(30,24,113,21) 74.0275 estimate D2E/DX2 ! + ! D117 D(30,24,113,76) -54.0512 estimate D2E/DX2 ! + ! D118 D(30,24,113,114) -168.086 estimate D2E/DX2 ! + ! D119 D(22,25,28,24) -60.0819 estimate D2E/DX2 ! + ! D120 D(22,25,28,33) 178.5335 estimate D2E/DX2 ! + ! D121 D(22,25,28,34) 60.9141 estimate D2E/DX2 ! + ! D122 D(31,25,28,24) 178.8145 estimate D2E/DX2 ! + ! D123 D(31,25,28,33) 57.43 estimate D2E/DX2 ! + ! D124 D(31,25,28,34) -60.1895 estimate D2E/DX2 ! + ! D125 D(32,25,28,24) 61.3226 estimate D2E/DX2 ! + ! D126 D(32,25,28,33) -60.0619 estimate D2E/DX2 ! + ! D127 D(32,25,28,34) -177.6814 estimate D2E/DX2 ! + ! D128 D(17,35,37,51) -49.1125 estimate D2E/DX2 ! + ! D129 D(17,35,37,62) 133.2707 estimate D2E/DX2 ! + ! D130 D(36,35,37,51) -166.951 estimate D2E/DX2 ! + ! D131 D(36,35,37,62) 15.4322 estimate D2E/DX2 ! + ! D132 D(38,35,37,51) 74.7084 estimate D2E/DX2 ! + ! D133 D(38,35,37,62) -102.9084 estimate D2E/DX2 ! + ! D134 D(17,35,38,39) 179.2799 estimate D2E/DX2 ! + ! D135 D(17,35,38,43) 58.1572 estimate D2E/DX2 ! + ! D136 D(17,35,38,47) -62.878 estimate D2E/DX2 ! + ! D137 D(36,35,38,39) -63.0419 estimate D2E/DX2 ! + ! D138 D(36,35,38,43) 175.8354 estimate D2E/DX2 ! + ! D139 D(36,35,38,47) 54.8002 estimate D2E/DX2 ! + ! D140 D(37,35,38,39) 56.8225 estimate D2E/DX2 ! + ! D141 D(37,35,38,43) -64.3002 estimate D2E/DX2 ! + ! D142 D(37,35,38,47) 174.6646 estimate D2E/DX2 ! + ! D143 D(35,37,51,130) 61.4986 estimate D2E/DX2 ! + ! D144 D(62,37,51,130) -120.8879 estimate D2E/DX2 ! + ! D145 D(35,37,62,52) 176.6017 estimate D2E/DX2 ! + ! D146 D(35,37,62,53) -8.9223 estimate D2E/DX2 ! + ! D147 D(51,37,62,52) -0.9993 estimate D2E/DX2 ! + ! D148 D(51,37,62,53) 173.4767 estimate D2E/DX2 ! + ! D149 D(35,38,39,40) -64.9965 estimate D2E/DX2 ! + ! D150 D(35,38,39,41) 56.6211 estimate D2E/DX2 ! + ! D151 D(35,38,39,42) 175.6683 estimate D2E/DX2 ! + ! D152 D(43,38,39,40) 58.3241 estimate D2E/DX2 ! + ! D153 D(43,38,39,41) 179.9417 estimate D2E/DX2 ! + ! D154 D(43,38,39,42) -61.0111 estimate D2E/DX2 ! + ! D155 D(47,38,39,40) 178.0384 estimate D2E/DX2 ! + ! D156 D(47,38,39,41) -60.3439 estimate D2E/DX2 ! + ! D157 D(47,38,39,42) 58.7032 estimate D2E/DX2 ! + ! D158 D(35,38,43,44) -65.0699 estimate D2E/DX2 ! + ! D159 D(35,38,43,45) 57.1105 estimate D2E/DX2 ! + ! D160 D(35,38,43,46) 177.0711 estimate D2E/DX2 ! + ! D161 D(39,38,43,44) 174.2477 estimate D2E/DX2 ! + ! D162 D(39,38,43,45) -63.5718 estimate D2E/DX2 ! + ! D163 D(39,38,43,46) 56.3887 estimate D2E/DX2 ! + ! D164 D(47,38,43,44) 54.8694 estimate D2E/DX2 ! + ! D165 D(47,38,43,45) 177.0499 estimate D2E/DX2 ! + ! D166 D(47,38,43,46) -62.9895 estimate D2E/DX2 ! + ! D167 D(35,38,47,48) -57.2072 estimate D2E/DX2 ! + ! D168 D(35,38,47,49) 64.0631 estimate D2E/DX2 ! + ! D169 D(35,38,47,50) -176.5725 estimate D2E/DX2 ! + ! D170 D(39,38,47,48) 60.2542 estimate D2E/DX2 ! + ! D171 D(39,38,47,49) -178.4754 estimate D2E/DX2 ! + ! D172 D(39,38,47,50) -59.111 estimate D2E/DX2 ! + ! D173 D(43,38,47,48) 179.7461 estimate D2E/DX2 ! + ! D174 D(43,38,47,49) -58.9835 estimate D2E/DX2 ! + ! D175 D(43,38,47,50) 60.3809 estimate D2E/DX2 ! + ! D176 D(37,51,118,116) -149.2128 estimate D2E/DX2 ! + ! D177 D(62,52,54,55) -22.2171 estimate D2E/DX2 ! + ! D178 D(62,52,54,58) 95.6974 estimate D2E/DX2 ! + ! D179 D(62,52,54,59) -145.7312 estimate D2E/DX2 ! + ! D180 D(63,52,54,55) -138.6923 estimate D2E/DX2 ! + ! D181 D(63,52,54,58) -20.7777 estimate D2E/DX2 ! + ! D182 D(63,52,54,59) 97.7936 estimate D2E/DX2 ! + ! D183 D(67,52,54,55) 94.8376 estimate D2E/DX2 ! + ! D184 D(67,52,54,58) -147.2479 estimate D2E/DX2 ! + ! D185 D(67,52,54,59) -28.6765 estimate D2E/DX2 ! + ! D186 D(54,52,62,37) 174.7826 estimate D2E/DX2 ! + ! D187 D(54,52,62,53) -0.4319 estimate D2E/DX2 ! + ! D188 D(63,52,62,37) -67.9718 estimate D2E/DX2 ! + ! D189 D(63,52,62,53) 116.8137 estimate D2E/DX2 ! + ! D190 D(67,52,62,37) 57.359 estimate D2E/DX2 ! + ! D191 D(67,52,62,53) -117.8555 estimate D2E/DX2 ! + ! D192 D(54,52,63,64) -178.3808 estimate D2E/DX2 ! + ! D193 D(54,52,63,65) -56.7567 estimate D2E/DX2 ! + ! D194 D(54,52,63,66) 61.2925 estimate D2E/DX2 ! + ! D195 D(62,52,63,64) 69.8496 estimate D2E/DX2 ! + ! D196 D(62,52,63,65) -168.5262 estimate D2E/DX2 ! + ! D197 D(62,52,63,66) -50.4771 estimate D2E/DX2 ! + ! D198 D(67,52,63,64) -53.5167 estimate D2E/DX2 ! + ! D199 D(67,52,63,65) 68.1074 estimate D2E/DX2 ! + ! D200 D(67,52,63,66) -173.8434 estimate D2E/DX2 ! + ! D201 D(54,52,67,68) 99.762 estimate D2E/DX2 ! + ! D202 D(54,52,67,69) -78.472 estimate D2E/DX2 ! + ! D203 D(62,52,67,68) -148.2045 estimate D2E/DX2 ! + ! D204 D(62,52,67,69) 33.5615 estimate D2E/DX2 ! + ! D205 D(63,52,67,68) -25.1223 estimate D2E/DX2 ! + ! D206 D(63,52,67,69) 156.6437 estimate D2E/DX2 ! + ! D207 D(56,53,55,54) 82.2986 estimate D2E/DX2 ! + ! D208 D(56,53,55,60) -39.3848 estimate D2E/DX2 ! + ! D209 D(56,53,55,61) -159.2215 estimate D2E/DX2 ! + ! D210 D(57,53,55,54) -153.9505 estimate D2E/DX2 ! + ! D211 D(57,53,55,60) 84.3661 estimate D2E/DX2 ! + ! D212 D(57,53,55,61) -35.4706 estimate D2E/DX2 ! + ! D213 D(62,53,55,54) -35.4941 estimate D2E/DX2 ! + ! D214 D(62,53,55,60) -157.1775 estimate D2E/DX2 ! + ! D215 D(62,53,55,61) 82.9858 estimate D2E/DX2 ! + ! D216 D(55,53,62,37) -152.1749 estimate D2E/DX2 ! + ! D217 D(55,53,62,52) 22.6906 estimate D2E/DX2 ! + ! D218 D(56,53,62,37) 89.0748 estimate D2E/DX2 ! + ! D219 D(56,53,62,52) -96.0597 estimate D2E/DX2 ! + ! D220 D(57,53,62,37) -31.8831 estimate D2E/DX2 ! + ! D221 D(57,53,62,52) 142.9823 estimate D2E/DX2 ! + ! D222 D(52,54,55,53) 36.2968 estimate D2E/DX2 ! + ! D223 D(52,54,55,60) 157.4309 estimate D2E/DX2 ! + ! D224 D(52,54,55,61) -81.3618 estimate D2E/DX2 ! + ! D225 D(58,54,55,53) -80.9947 estimate D2E/DX2 ! + ! D226 D(58,54,55,60) 40.1394 estimate D2E/DX2 ! + ! D227 D(58,54,55,61) 161.3467 estimate D2E/DX2 ! + ! D228 D(59,54,55,53) 158.1018 estimate D2E/DX2 ! + ! D229 D(59,54,55,60) -80.7641 estimate D2E/DX2 ! + ! D230 D(59,54,55,61) 40.4432 estimate D2E/DX2 ! + ! D231 D(52,67,68,70) -179.9441 estimate D2E/DX2 ! + ! D232 D(52,67,68,71) 1.6635 estimate D2E/DX2 ! + ! D233 D(69,67,68,70) -1.6857 estimate D2E/DX2 ! + ! D234 D(69,67,68,71) 179.9219 estimate D2E/DX2 ! + ! D235 D(52,67,69,72) 178.0387 estimate D2E/DX2 ! + ! D236 D(52,67,69,73) -4.4952 estimate D2E/DX2 ! + ! D237 D(68,67,69,72) -0.2415 estimate D2E/DX2 ! + ! D238 D(68,67,69,73) 177.2246 estimate D2E/DX2 ! + ! D239 D(67,68,70,74) 2.3798 estimate D2E/DX2 ! + ! D240 D(67,68,70,135) -176.1998 estimate D2E/DX2 ! + ! D241 D(71,68,70,74) -179.1774 estimate D2E/DX2 ! + ! D242 D(71,68,70,135) 2.243 estimate D2E/DX2 ! + ! D243 D(67,69,72,74) 1.4411 estimate D2E/DX2 ! + ! D244 D(67,69,72,75) 179.7662 estimate D2E/DX2 ! + ! D245 D(73,69,72,74) -176.0596 estimate D2E/DX2 ! + ! D246 D(73,69,72,75) 2.2655 estimate D2E/DX2 ! + ! D247 D(68,70,74,72) -1.1463 estimate D2E/DX2 ! + ! D248 D(68,70,74,131) -179.9564 estimate D2E/DX2 ! + ! D249 D(135,70,74,72) 177.4786 estimate D2E/DX2 ! + ! D250 D(135,70,74,131) -1.3315 estimate D2E/DX2 ! + ! D251 D(68,70,135,136) 178.9678 estimate D2E/DX2 ! + ! D252 D(68,70,135,137) -0.614 estimate D2E/DX2 ! + ! D253 D(74,70,135,136) 0.3846 estimate D2E/DX2 ! + ! D254 D(74,70,135,137) -179.1973 estimate D2E/DX2 ! + ! D255 D(69,72,74,70) -0.7153 estimate D2E/DX2 ! + ! D256 D(69,72,74,131) 178.0485 estimate D2E/DX2 ! + ! D257 D(75,72,74,70) -179.0427 estimate D2E/DX2 ! + ! D258 D(75,72,74,131) -0.2789 estimate D2E/DX2 ! + ! D259 D(70,74,131,132) 1.3177 estimate D2E/DX2 ! + ! D260 D(70,74,131,133) -179.4654 estimate D2E/DX2 ! + ! D261 D(72,74,131,132) -177.4383 estimate D2E/DX2 ! + ! D262 D(72,74,131,133) 1.7785 estimate D2E/DX2 ! + ! D263 D(78,76,77,79) 0.5238 estimate D2E/DX2 ! + ! D264 D(78,76,77,96) 179.2092 estimate D2E/DX2 ! + ! D265 D(113,76,77,79) 167.6504 estimate D2E/DX2 ! + ! D266 D(113,76,77,96) -13.6643 estimate D2E/DX2 ! + ! D267 D(77,76,78,80) -1.0994 estimate D2E/DX2 ! + ! D268 D(77,76,78,82) 179.8728 estimate D2E/DX2 ! + ! D269 D(113,76,78,80) -167.7464 estimate D2E/DX2 ! + ! D270 D(113,76,78,82) 13.2258 estimate D2E/DX2 ! + ! D271 D(77,76,113,21) 132.0288 estimate D2E/DX2 ! + ! D272 D(77,76,113,24) -99.5555 estimate D2E/DX2 ! + ! D273 D(77,76,113,114) 16.1855 estimate D2E/DX2 ! + ! D274 D(78,76,113,21) -63.0595 estimate D2E/DX2 ! + ! D275 D(78,76,113,24) 65.3561 estimate D2E/DX2 ! + ! D276 D(78,76,113,114) -178.9029 estimate D2E/DX2 ! + ! D277 D(76,77,79,80) 0.232 estimate D2E/DX2 ! + ! D278 D(76,77,79,86) -172.501 estimate D2E/DX2 ! + ! D279 D(96,77,79,80) -178.4407 estimate D2E/DX2 ! + ! D280 D(96,77,79,86) 8.8263 estimate D2E/DX2 ! + ! D281 D(76,77,96,97) -117.2361 estimate D2E/DX2 ! + ! D282 D(76,77,96,98) 71.5522 estimate D2E/DX2 ! + ! D283 D(79,77,96,97) 61.2051 estimate D2E/DX2 ! + ! D284 D(79,77,96,98) -110.0066 estimate D2E/DX2 ! + ! D285 D(76,78,80,79) 1.2265 estimate D2E/DX2 ! + ! D286 D(76,78,80,81) 179.7281 estimate D2E/DX2 ! + ! D287 D(82,78,80,79) -179.7547 estimate D2E/DX2 ! + ! D288 D(82,78,80,81) -1.2531 estimate D2E/DX2 ! + ! D289 D(76,78,82,83) -171.5882 estimate D2E/DX2 ! + ! D290 D(76,78,82,84) -52.4745 estimate D2E/DX2 ! + ! D291 D(76,78,82,85) 70.0087 estimate D2E/DX2 ! + ! D292 D(80,78,82,83) 9.5671 estimate D2E/DX2 ! + ! D293 D(80,78,82,84) 128.6808 estimate D2E/DX2 ! + ! D294 D(80,78,82,85) -108.8359 estimate D2E/DX2 ! + ! D295 D(77,79,80,78) -0.916 estimate D2E/DX2 ! + ! D296 D(77,79,80,81) -179.4213 estimate D2E/DX2 ! + ! D297 D(86,79,80,78) 172.3047 estimate D2E/DX2 ! + ! D298 D(86,79,80,81) -6.2006 estimate D2E/DX2 ! + ! D299 D(77,79,86,87) 6.5624 estimate D2E/DX2 ! + ! D300 D(77,79,86,95) -174.7012 estimate D2E/DX2 ! + ! D301 D(80,79,86,87) -165.1068 estimate D2E/DX2 ! + ! D302 D(80,79,86,95) 13.6297 estimate D2E/DX2 ! + ! D303 D(79,86,87,88) 178.2029 estimate D2E/DX2 ! + ! D304 D(95,86,87,88) -0.5603 estimate D2E/DX2 ! + ! D305 D(86,87,88,89) -71.1818 estimate D2E/DX2 ! + ! D306 D(86,87,88,90) 45.8187 estimate D2E/DX2 ! + ! D307 D(86,87,88,91) 167.6849 estimate D2E/DX2 ! + ! D308 D(87,88,91,92) 178.7478 estimate D2E/DX2 ! + ! D309 D(87,88,91,93) -60.9627 estimate D2E/DX2 ! + ! D310 D(87,88,91,94) 58.7202 estimate D2E/DX2 ! + ! D311 D(89,88,91,92) 60.0107 estimate D2E/DX2 ! + ! D312 D(89,88,91,93) -179.6997 estimate D2E/DX2 ! + ! D313 D(89,88,91,94) -60.0169 estimate D2E/DX2 ! + ! D314 D(90,88,91,92) -61.3561 estimate D2E/DX2 ! + ! D315 D(90,88,91,93) 58.9334 estimate D2E/DX2 ! + ! D316 D(90,88,91,94) 178.6162 estimate D2E/DX2 ! + ! D317 D(77,96,97,99) -168.3556 estimate D2E/DX2 ! + ! D318 D(77,96,97,100) 9.2697 estimate D2E/DX2 ! + ! D319 D(98,96,97,99) 3.1202 estimate D2E/DX2 ! + ! D320 D(98,96,97,100) -179.2545 estimate D2E/DX2 ! + ! D321 D(77,96,98,101) 170.171 estimate D2E/DX2 ! + ! D322 D(77,96,98,102) -7.684 estimate D2E/DX2 ! + ! D323 D(97,96,98,101) -0.9889 estimate D2E/DX2 ! + ! D324 D(97,96,98,102) -178.8439 estimate D2E/DX2 ! + ! D325 D(96,97,99,103) 175.0304 estimate D2E/DX2 ! + ! D326 D(96,97,99,104) -2.8791 estimate D2E/DX2 ! + ! D327 D(100,97,99,103) -2.6231 estimate D2E/DX2 ! + ! D328 D(100,97,99,104) 179.4674 estimate D2E/DX2 ! + ! D329 D(96,98,101,104) -1.3531 estimate D2E/DX2 ! + ! D330 D(96,98,101,105) -179.451 estimate D2E/DX2 ! + ! D331 D(102,98,101,104) 176.4934 estimate D2E/DX2 ! + ! D332 D(102,98,101,105) -1.6044 estimate D2E/DX2 ! + ! D333 D(97,99,103,106) -179.0493 estimate D2E/DX2 ! + ! D334 D(97,99,103,107) -0.2717 estimate D2E/DX2 ! + ! D335 D(104,99,103,106) -1.1398 estimate D2E/DX2 ! + ! D336 D(104,99,103,107) 177.6378 estimate D2E/DX2 ! + ! D337 D(97,99,104,101) 0.5052 estimate D2E/DX2 ! + ! D338 D(97,99,104,108) 179.5995 estimate D2E/DX2 ! + ! D339 D(103,99,104,101) -177.4587 estimate D2E/DX2 ! + ! D340 D(103,99,104,108) 1.6356 estimate D2E/DX2 ! + ! D341 D(98,101,104,99) 1.5651 estimate D2E/DX2 ! + ! D342 D(98,101,104,108) -177.492 estimate D2E/DX2 ! + ! D343 D(105,101,104,99) 179.6854 estimate D2E/DX2 ! + ! D344 D(105,101,104,108) 0.6283 estimate D2E/DX2 ! + ! D345 D(99,103,106,109) -0.1052 estimate D2E/DX2 ! + ! D346 D(99,103,106,110) 179.8031 estimate D2E/DX2 ! + ! D347 D(107,103,106,109) -178.8598 estimate D2E/DX2 ! + ! D348 D(107,103,106,110) 1.0485 estimate D2E/DX2 ! + ! D349 D(99,104,108,109) -0.9191 estimate D2E/DX2 ! + ! D350 D(99,104,108,111) 179.6838 estimate D2E/DX2 ! + ! D351 D(101,104,108,109) 178.1353 estimate D2E/DX2 ! + ! D352 D(101,104,108,111) -1.2618 estimate D2E/DX2 ! + ! D353 D(103,106,109,108) 0.8555 estimate D2E/DX2 ! + ! D354 D(103,106,109,112) -179.6992 estimate D2E/DX2 ! + ! D355 D(110,106,109,108) -179.053 estimate D2E/DX2 ! + ! D356 D(110,106,109,112) 0.3923 estimate D2E/DX2 ! + ! D357 D(104,108,109,106) -0.3253 estimate D2E/DX2 ! + ! D358 D(104,108,109,112) -179.7685 estimate D2E/DX2 ! + ! D359 D(111,108,109,106) 179.0628 estimate D2E/DX2 ! + ! D360 D(111,108,109,112) -0.3804 estimate D2E/DX2 ! + ! D361 D(4,116,118,130) -35.0106 estimate D2E/DX2 ! + ! D362 D(117,116,118,130) -165.3569 estimate D2E/DX2 ! + ! D363 D(119,116,118,130) 85.3249 estimate D2E/DX2 ! + ! D364 D(4,116,119,12) -18.3099 estimate D2E/DX2 ! + ! D365 D(4,116,119,15) 149.5231 estimate D2E/DX2 ! + ! D366 D(4,116,119,120) 101.0628 estimate D2E/DX2 ! + ! D367 D(4,116,119,121) -143.1754 estimate D2E/DX2 ! + ! D368 D(117,116,119,12) 97.9922 estimate D2E/DX2 ! + ! D369 D(117,116,119,15) -94.1748 estimate D2E/DX2 ! + ! D370 D(117,116,119,120) -142.6351 estimate D2E/DX2 ! + ! D371 D(117,116,119,121) -26.8733 estimate D2E/DX2 ! + ! D372 D(118,116,119,12) -145.5149 estimate D2E/DX2 ! + ! D373 D(118,116,119,15) 22.3181 estimate D2E/DX2 ! + ! D374 D(118,116,119,120) -26.1421 estimate D2E/DX2 ! + ! D375 D(118,116,119,121) 89.6196 estimate D2E/DX2 ! + ! D376 D(12,119,121,122) -31.2106 estimate D2E/DX2 ! + ! D377 D(12,119,121,126) 151.443 estimate D2E/DX2 ! + ! D378 D(116,119,121,122) 93.16 estimate D2E/DX2 ! + ! D379 D(116,119,121,126) -84.1864 estimate D2E/DX2 ! + ! D380 D(120,119,121,122) -167.6111 estimate D2E/DX2 ! + ! D381 D(120,119,121,126) 15.0425 estimate D2E/DX2 ! + ! D382 D(15,121,122,123) 28.7157 estimate D2E/DX2 ! + ! D383 D(15,121,122,124) 143.2511 estimate D2E/DX2 ! + ! D384 D(15,121,122,125) -93.6653 estimate D2E/DX2 ! + ! D385 D(119,121,122,123) 122.3052 estimate D2E/DX2 ! + ! D386 D(119,121,122,124) -123.1594 estimate D2E/DX2 ! + ! D387 D(119,121,122,125) -0.0758 estimate D2E/DX2 ! + ! D388 D(126,121,122,123) -60.334 estimate D2E/DX2 ! + ! D389 D(126,121,122,124) 54.2014 estimate D2E/DX2 ! + ! D390 D(126,121,122,125) 177.2851 estimate D2E/DX2 ! + ! D391 D(119,121,126,127) 168.3544 estimate D2E/DX2 ! + ! D392 D(119,121,126,128) -91.6669 estimate D2E/DX2 ! + ! D393 D(119,121,126,129) 44.2151 estimate D2E/DX2 ! + ! D394 D(122,121,126,127) -9.1012 estimate D2E/DX2 ! + ! D395 D(122,121,126,128) 90.8775 estimate D2E/DX2 ! + ! D396 D(122,121,126,129) -133.2405 estimate D2E/DX2 ! + ! D397 D(74,131,132,134) 179.3421 estimate D2E/DX2 ! + ! D398 D(74,131,132,136) -0.3317 estimate D2E/DX2 ! + ! D399 D(133,131,132,134) 0.1414 estimate D2E/DX2 ! + ! D400 D(133,131,132,136) -179.5324 estimate D2E/DX2 ! + ! D401 D(131,132,136,135) -0.65 estimate D2E/DX2 ! + ! D402 D(131,132,136,138) 179.5868 estimate D2E/DX2 ! + ! D403 D(134,132,136,135) 179.6746 estimate D2E/DX2 ! + ! D404 D(134,132,136,138) -0.0885 estimate D2E/DX2 ! + ! D405 D(70,135,136,132) 0.6121 estimate D2E/DX2 ! + ! D406 D(70,135,136,138) -179.6258 estimate D2E/DX2 ! + ! D407 D(137,135,136,132) -179.8127 estimate D2E/DX2 ! + ! D408 D(137,135,136,138) -0.0505 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 828 maximum allowed number of steps= 828. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 21:34:06 2021, MaxMem= 4294967296 cpu: 0.4 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.656697 -4.003801 -1.446458 + 2 6 0 -4.185465 -3.641619 -2.707079 + 3 6 0 -3.080717 -2.798396 -2.814413 + 4 6 0 -2.446035 -2.301284 -1.665417 + 5 6 0 -2.949253 -2.650499 -0.405373 + 6 6 0 -4.045096 -3.500421 -0.296070 + 7 1 0 -5.513173 -4.670115 -1.364151 + 8 1 0 -4.660025 -3.997061 -3.618575 + 9 1 0 -2.461745 -2.266692 0.483559 + 10 1 0 -4.416142 -3.775813 0.688748 + 11 8 0 -2.642105 -2.441938 -4.062536 + 12 6 0 -2.501270 -1.011895 -4.210167 + 13 1 0 -3.446186 -0.531831 -3.927775 + 14 1 0 -2.335345 -0.849255 -5.278880 + 15 17 0 -0.579662 1.246986 -3.637513 + 16 6 0 -0.497987 3.077161 -0.056749 + 17 7 0 -1.686228 2.721455 -0.604446 + 18 1 0 -1.717364 2.684086 -1.631672 + 19 7 0 0.535206 3.049999 -0.934834 + 20 1 0 0.232818 2.916337 -1.909034 + 21 6 0 1.781079 3.809371 -0.816204 + 22 6 0 1.872304 4.708578 -2.064518 + 23 1 0 1.704797 4.433185 0.075681 + 24 6 0 4.355427 3.539586 -1.018095 + 25 6 0 3.220697 5.398298 -2.240303 + 26 1 0 1.672744 4.093024 -2.953979 + 27 1 0 1.052322 5.435523 -2.014836 + 28 6 0 4.332933 4.354254 -2.307113 + 29 1 0 5.120942 2.753980 -1.056268 + 30 1 0 4.641585 4.199406 -0.190783 + 31 1 0 3.201539 6.009882 -3.151732 + 32 1 0 3.410856 6.087021 -1.402106 + 33 1 0 5.312143 4.826861 -2.459775 + 34 1 0 4.162278 3.692638 -3.171035 + 35 6 0 -2.934524 2.712105 0.131237 + 36 1 0 -2.918796 3.552765 0.828077 + 37 6 0 -3.044891 1.402154 0.913386 + 38 6 0 -4.160522 2.928519 -0.816390 + 39 6 0 -5.442885 2.888086 0.030350 + 40 1 0 -5.609316 1.900560 0.478350 + 41 1 0 -5.416384 3.633041 0.836240 + 42 1 0 -6.309484 3.114804 -0.603034 + 43 6 0 -4.252251 1.866758 -1.925056 + 44 1 0 -3.402133 1.929506 -2.614703 + 45 1 0 -4.300681 0.853190 -1.513541 + 46 1 0 -5.158698 2.045359 -2.518790 + 47 6 0 -4.020857 4.323877 -1.449167 + 48 1 0 -3.957853 5.101785 -0.676478 + 49 1 0 -3.131936 4.393296 -2.086148 + 50 1 0 -4.897209 4.536370 -2.075297 + 51 8 0 -2.833770 0.316137 0.331552 + 52 6 0 -3.598008 0.138400 2.958794 + 53 6 0 -3.566842 2.606006 3.059771 + 54 6 0 -3.877336 0.651578 4.401080 + 55 6 0 -3.284600 2.058137 4.454310 + 56 1 0 -4.591430 2.994402 2.982459 + 57 1 0 -2.856229 3.379247 2.759595 + 58 1 0 -4.962956 0.697455 4.559535 + 59 1 0 -3.458765 -0.029925 5.147653 + 60 1 0 -3.731228 2.678942 5.238380 + 61 1 0 -2.202732 2.023484 4.629580 + 62 7 0 -3.412238 1.417437 2.200896 + 63 6 0 -4.815663 -0.611168 2.408028 + 64 1 0 -4.622905 -1.001969 1.405729 + 65 1 0 -5.090000 -1.438955 3.071710 + 66 1 0 -5.669359 0.075117 2.365188 + 67 6 0 -2.309306 -0.685069 2.921694 + 68 6 0 -2.340093 -2.062838 2.933094 + 69 6 0 -1.045759 -0.031210 2.912295 + 70 6 0 -1.148994 -2.835680 2.900072 + 71 1 0 -3.286124 -2.598179 2.941779 + 72 6 0 0.126178 -0.746284 2.919365 + 73 1 0 -0.994379 1.052755 2.857700 + 74 6 0 0.114984 -2.166768 2.905701 + 75 1 0 1.078733 -0.218019 2.907991 + 76 7 0 3.118606 2.207698 0.617766 + 77 6 0 3.345561 0.854208 0.762641 + 78 6 0 3.313054 2.845153 1.851487 + 79 6 0 3.675834 0.620159 2.099590 + 80 6 0 3.637778 1.877064 2.769259 + 81 1 0 3.854365 2.042209 3.817836 + 82 6 0 3.167479 4.307939 2.113683 + 83 1 0 3.530295 4.509784 3.127240 + 84 1 0 3.746868 4.933533 1.425408 + 85 1 0 2.117717 4.619706 2.062315 + 86 6 0 4.146459 -0.614816 2.726919 + 87 8 0 4.394897 -1.596376 1.828929 + 88 6 0 4.903240 -2.854607 2.319295 + 89 1 0 5.941187 -2.708037 2.644738 + 90 1 0 4.323070 -3.163798 3.196345 + 91 6 0 4.795373 -3.841510 1.178587 + 92 1 0 5.190660 -4.816765 1.488614 + 93 1 0 3.751665 -3.966558 0.868605 + 94 1 0 5.365286 -3.493624 0.308627 + 95 8 0 4.325543 -0.757353 3.925595 + 96 6 0 3.226582 -0.159683 -0.303436 + 97 6 0 2.279818 -1.154689 -0.161353 + 98 6 0 4.167107 -0.248812 -1.366133 + 99 6 0 2.266562 -2.288104 -1.006355 + 100 1 0 1.548826 -1.093664 0.636953 + 101 6 0 4.154241 -1.317070 -2.231941 + 102 1 0 4.926950 0.522161 -1.471572 + 103 6 0 1.360087 -3.364295 -0.799176 + 104 6 0 3.219253 -2.374713 -2.070988 + 105 1 0 4.885712 -1.377947 -3.036425 + 106 6 0 1.379702 -4.466115 -1.624139 + 107 1 0 0.664484 -3.309323 0.035757 + 108 6 0 3.205427 -3.520663 -2.910663 + 109 6 0 2.304710 -4.540888 -2.694642 + 110 1 0 0.683385 -5.285024 -1.453968 + 111 1 0 3.926482 -3.585516 -3.724503 + 112 1 0 2.307176 -5.415147 -3.343059 + 113 6 0 3.005239 2.870179 -0.694643 + 114 1 0 2.840759 2.064771 -1.417858 + 115 16 0 -0.332987 3.491397 1.586506 + 116 6 0 -1.166395 -1.505014 -1.824900 + 117 1 0 -0.338308 -2.145329 -2.126865 + 118 8 0 -0.814261 -0.695117 -0.841893 + 119 6 0 -1.342531 -0.603046 -3.134644 + 120 1 0 -1.578768 0.332560 -2.631425 + 121 6 0 -0.002497 -0.766551 -3.487363 + 122 6 0 0.455363 -1.837915 -4.405143 + 123 1 0 0.971980 -1.362258 -5.252718 + 124 1 0 1.216420 -2.451760 -3.900833 + 125 1 0 -0.348027 -2.479165 -4.772389 + 126 6 0 1.008612 0.120165 -2.883948 + 127 1 0 2.033553 -0.211187 -3.062191 + 128 1 0 1.458388 1.070699 -3.162881 + 129 1 0 0.826440 0.230144 -1.805248 + 130 1 0 -1.598537 -0.249853 -0.369828 + 131 6 0 1.302854 -2.941258 2.871721 + 132 6 0 1.248296 -4.314792 2.806664 + 133 1 0 2.257209 -2.426781 2.885126 + 134 1 0 2.167131 -4.896638 2.770375 + 135 6 0 -1.173507 -4.254594 2.831685 + 136 6 0 -0.002399 -4.977691 2.779642 + 137 1 0 -2.136707 -4.763145 2.814065 + 138 1 0 -0.034767 -6.064177 2.721313 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0390494 0.0350437 0.0314662 + Leave Link 202 at Wed Oct 6 21:34:06 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + General basis read from cards: (5D, 7F) + Centers: 7 8 9 10 13 14 18 20 23 26 + Centers: 27 29 30 31 32 33 34 36 40 41 + Centers: 42 44 45 46 48 49 50 56 57 58 + Centers: 59 60 61 64 65 66 71 73 75 81 + Centers: 83 84 85 89 90 92 93 94 100 102 + Centers: 105 107 110 111 112 114 117 120 123 124 + Centers: 125 127 128 129 130 133 134 137 138 + S 3 1.00 + Exponent= 1.2251800000D+01 Coefficients= 2.3337100000D-02 + Exponent= 1.8687100000D+00 Coefficients= 1.5915000000D-01 + Exponent= 4.1820800000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 1.0610000000D-01 Coefficients= 1.0000000000D+00 + P 1 1.00 + Exponent= 1.0000000000D+00 Coefficients= 1.0000000000D+00 + **** + Centers: 1 2 3 4 5 6 12 16 21 22 + Centers: 24 25 28 35 37 38 39 43 47 52 + Centers: 53 54 55 63 67 68 69 70 72 74 + Centers: 77 78 79 80 82 86 88 91 96 97 + Centers: 98 99 101 103 104 106 108 109 113 116 + Centers: 119 121 122 126 131 132 135 136 + S 5 1.00 + Exponent= 1.2432000000D+03 Coefficients= 6.0336600000D-03 + Exponent= 1.8714500000D+02 Coefficients= 4.4957600000D-02 + Exponent= 4.2512600000D+01 Coefficients= 1.9790100000D-01 + Exponent= 1.1739300000D+01 Coefficients= 5.0000000000D-01 + Exponent= 3.5054800000D+00 Coefficients= 4.8036400000D-01 + S 2 1.00 + Exponent= 5.3908900000D+00 Coefficients= -7.0398000000D-02 + Exponent= 4.9334100000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 1.4974100000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 9.1805600000D+00 Coefficients= 4.3170100000D-02 + Exponent= 1.9365800000D+00 Coefficients= 2.2499900000D-01 + Exponent= 5.2629600000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.3631900000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 8.0000000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 17 19 62 76 + S 5 1.00 + Exponent= 1.7263200000D+03 Coefficients= 5.9307700000D-03 + Exponent= 2.5982700000D+02 Coefficients= 4.4253900000D-02 + Exponent= 5.9033500000D+01 Coefficients= 1.9609600000D-01 + Exponent= 1.6350900000D+01 Coefficients= 5.0000000000D-01 + Exponent= 4.9108400000D+00 Coefficients= 4.8298700000D-01 + S 2 1.00 + Exponent= 7.7589400000D+00 Coefficients= -7.0335600000D-02 + Exponent= 7.0557300000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 2.0928600000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.3184400000D+01 Coefficients= 4.4074700000D-02 + Exponent= 2.8186000000D+00 Coefficients= 2.3047800000D-01 + Exponent= 7.6557100000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.9594900000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 9.0000000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 11 51 87 95 118 + S 5 1.00 + Exponent= 2.2886400000D+03 Coefficients= 5.8546800000D-03 + Exponent= 3.4441600000D+02 Coefficients= 4.3733300000D-02 + Exponent= 7.8253800000D+01 Coefficients= 1.9479600000D-01 + Exponent= 2.1719500000D+01 Coefficients= 5.0000000000D-01 + Exponent= 6.5590700000D+00 Coefficients= 4.8461400000D-01 + S 2 1.00 + Exponent= 1.0465600000D+01 Coefficients= -7.1334300000D-02 + Exponent= 9.6435100000D-01 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 2.8512700000D-01 Coefficients= 1.0000000000D+00 + P 3 1.00 + Exponent= 1.7059000000D+01 Coefficients= 4.7443900000D-02 + Exponent= 3.6899900000D+00 Coefficients= 2.4268900000D-01 + Exponent= 9.9299600000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 2.4492400000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 1.0000000000D+00 Coefficients= 1.0000000000D+00 + **** + Centers: 115 + S 7 1.00 + Exponent= 4.9299400000D+04 Coefficients= 7.4568000000D-04 + Exponent= 7.3958400000D+03 Coefficients= 5.7589300000D-03 + Exponent= 1.6833000000D+03 Coefficients= 2.9463700000D-02 + Exponent= 4.7614400000D+02 Coefficients= 1.1322300000D-01 + Exponent= 1.5432900000D+02 Coefficients= 3.1526700000D-01 + Exponent= 5.5028800000D+01 Coefficients= 5.0000000000D-01 + Exponent= 2.0502900000D+01 Coefficients= 2.9909300000D-01 + S 3 1.00 + Exponent= 4.5959600000D+01 Coefficients= -8.7474400000D-02 + Exponent= 4.9274000000D+00 Coefficients= 5.5830300000D-01 + Exponent= 1.9179900000D+00 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 3.6849800000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.2916500000D-01 Coefficients= 1.0000000000D+00 + P 6 1.00 + Exponent= 4.5166200000D+02 Coefficients= 4.0055400000D-03 + Exponent= 1.0609800000D+02 Coefficients= 3.1566500000D-02 + Exponent= 3.3699600000D+01 Coefficients= 1.3444100000D-01 + Exponent= 1.2305400000D+01 Coefficients= 3.4765900000D-01 + Exponent= 4.7141200000D+00 Coefficients= 5.0000000000D-01 + Exponent= 1.7810500000D+00 Coefficients= 2.8792200000D-01 + P 2 1.00 + Exponent= 8.7223500000D-01 Coefficients= 2.4352100000D-01 + Exponent= 3.1027800000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.0019400000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 5.5000000000D-01 Coefficients= 1.0000000000D+00 + **** + Centers: 15 + S 7 1.00 + Exponent= 5.6129500000D+04 Coefficients= 7.3904000000D-04 + Exponent= 8.4203200000D+03 Coefficients= 5.7082000000D-03 + Exponent= 1.9164600000D+03 Coefficients= 2.9214100000D-02 + Exponent= 5.4209900000D+02 Coefficients= 1.1241100000D-01 + Exponent= 1.7574000000D+02 Coefficients= 3.1399900000D-01 + Exponent= 6.2719100000D+01 Coefficients= 5.0000000000D-01 + Exponent= 2.3412300000D+01 Coefficients= 3.0207700000D-01 + S 3 1.00 + Exponent= 5.2206700000D+01 Coefficients= -8.9749600000D-02 + Exponent= 5.6602200000D+00 Coefficients= 5.7300700000D-01 + Exponent= 2.2423000000D+00 Coefficients= 5.0000000000D-01 + S 1 1.00 + Exponent= 4.5648800000D-01 Coefficients= 1.0000000000D+00 + S 1 1.00 + Exponent= 1.5969300000D-01 Coefficients= 1.0000000000D+00 + P 6 1.00 + Exponent= 5.3333300000D+02 Coefficients= 3.7969500000D-03 + Exponent= 1.2541500000D+02 Coefficients= 3.0091400000D-02 + Exponent= 3.9939400000D+01 Coefficients= 1.2973300000D-01 + Exponent= 1.4633400000D+01 Coefficients= 3.4151700000D-01 + Exponent= 5.6483700000D+00 Coefficients= 5.0000000000D-01 + Exponent= 2.1536000000D+00 Coefficients= 2.8933300000D-01 + P 2 1.00 + Exponent= 1.0881000000D+00 Coefficients= 2.5241700000D-01 + Exponent= 3.8716800000D-01 Coefficients= 5.0000000000D-01 + P 1 1.00 + Exponent= 1.2392900000D-01 Coefficients= 1.0000000000D+00 + D 1 1.00 + Exponent= 6.0000000000D-01 Coefficients= 1.0000000000D+00 + **** + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13412.1785043772 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4121491330 Hartrees. + Nuclear repulsion after empirical dispersion term = 13411.7663552442 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7214 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 625 + GePol: Fraction of low-weight points (<1% of avg) = 8.66% + GePol: Cavity surface area = 879.316 Ang**2 + GePol: Cavity volume = 1271.718 Ang**3 + Leave Link 301 at Wed Oct 6 21:34:06 2021, MaxMem= 4294967296 cpu: 4.7 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1243 1217 1226 1240 1243 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 21:34:17 2021, MaxMem= 4294967296 cpu: 168.6 elap: 10.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 21:34:18 2021, MaxMem= 4294967296 cpu: 8.9 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.79680155058 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Wed Oct 6 21:34:43 2021, MaxMem= 4294967296 cpu: 398.8 elap: 25.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156125388. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 7213. + Iteration 1 A*A^-1 deviation from orthogonality is 5.32D-15 for 7195 6739. + Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 7213. + Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 5382 732. + E= -3703.27099669525 + DIIS: error= 1.60D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3703.27099669525 IErMin= 1 ErrMin= 1.60D-02 + ErrMax= 1.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D+00 BMatP= 1.52D+00 + IDIUse=3 WtCom= 8.40D-01 WtEn= 1.60D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.236 Goal= None Shift= 0.000 + GapD= 0.236 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.83D-03 MaxDP=2.05D-01 OVMax= 3.37D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.38D-03 CP: 9.67D-01 + E= -3703.92895336995 Delta-E= -0.657956674564 Rises=F Damp=T + DIIS: error= 7.48D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3703.92895336995 IErMin= 2 ErrMin= 7.48D-03 + ErrMax= 7.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.52D+00 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.48D-02 + Coeff-Com: 0.121D+00 0.879D+00 + Coeff-En: 0.180D+00 0.820D+00 + Coeff: 0.126D+00 0.874D+00 + Gap= 0.163 Goal= None Shift= 0.000 + RMSDP=9.87D-04 MaxDP=7.70D-02 DE=-6.58D-01 OVMax= 2.02D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.78D-04 CP: 9.57D-01 9.41D-01 + E= -3704.75526943434 Delta-E= -0.826316064209 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3704.75526943434 IErMin= 2 ErrMin= 7.48D-03 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-01 BMatP= 1.30D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.000D+00 0.000D+00 0.100D+01 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=1.27D-03 MaxDP=1.82D-01 DE=-8.26D-01 OVMax= 2.44D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.66D-04 CP: 9.61D-01 1.28D+00 8.85D-02 + E= -3704.11051066773 Delta-E= 0.644758766615 Rises=F Damp=F + DIIS: error= 2.38D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= -3704.75526943434 IErMin= 2 ErrMin= 7.48D-03 + ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-01 BMatP= 1.30D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.790D+00 0.210D+00 + Coeff: 0.000D+00 0.000D+00 0.790D+00 0.210D+00 + Gap= 0.133 Goal= None Shift= 0.000 + RMSDP=6.59D-04 MaxDP=1.02D-01 DE= 6.45D-01 OVMax= 1.52D-01 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.53D-04 CP: 9.60D-01 1.09D+00 5.22D-01 4.77D-01 + E= -3704.84634207592 Delta-E= -0.735831408198 Rises=F Damp=F + DIIS: error= 6.37D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.84634207592 IErMin= 5 ErrMin= 6.37D-03 + ErrMax= 6.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-02 BMatP= 1.30D-01 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.37D-02 + Coeff-Com: 0.601D-02 0.212D-01 0.373D+00-0.342D-02 0.603D+00 + Coeff-En: 0.000D+00 0.000D+00 0.322D+00 0.000D+00 0.678D+00 + Coeff: 0.563D-02 0.198D-01 0.370D+00-0.320D-02 0.608D+00 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=2.77D-04 MaxDP=4.91D-02 DE=-7.36D-01 OVMax= 5.07D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.85D-05 CP: 9.58D-01 1.02D+00 7.20D-01 2.90D-01 5.96D-01 + E= -3704.90123789629 Delta-E= -0.054895820369 Rises=F Damp=F + DIIS: error= 7.50D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3704.90123789629 IErMin= 6 ErrMin= 7.50D-04 + ErrMax= 7.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 6.24D-02 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.50D-03 + Coeff-Com: -0.475D-03 0.217D-02 0.148D+00-0.439D-01 0.414D+00 0.480D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.471D-03 0.215D-02 0.147D+00-0.435D-01 0.411D+00 0.484D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.24D-05 MaxDP=1.35D-02 DE=-5.49D-02 OVMax= 1.48D-02 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.26D-05 CP: 9.58D-01 1.03D+00 7.02D-01 3.00D-01 7.47D-01 + CP: 5.34D-01 + E= -3704.90259164553 Delta-E= -0.001353749241 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3704.90259164553 IErMin= 7 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.47D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: -0.735D-03 0.108D-02 0.626D-01-0.281D-01 0.206D+00 0.297D+00 + Coeff-Com: 0.463D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D-01 + Coeff-En: 0.990D+00 + Coeff: -0.733D-03 0.108D-02 0.625D-01-0.281D-01 0.205D+00 0.296D+00 + Coeff: 0.464D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=1.34D-03 DE=-1.35D-03 OVMax= 2.56D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.93D-06 CP: 9.58D-01 1.03D+00 7.06D-01 2.98D-01 7.41D-01 + CP: 5.87D-01 6.40D-01 + E= -3704.90270046935 Delta-E= -0.000108823817 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3704.90270046935 IErMin= 8 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 1.09D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-03-0.156D-03 0.112D-01-0.681D-02 0.389D-01 0.796D-01 + Coeff-Com: 0.215D+00 0.662D+00 + Coeff: -0.109D-03-0.156D-03 0.112D-01-0.681D-02 0.389D-01 0.796D-01 + Coeff: 0.215D+00 0.662D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=3.88D-04 DE=-1.09D-04 OVMax= 6.96D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.96D-06 CP: 9.58D-01 1.03D+00 7.06D-01 2.98D-01 7.45D-01 + CP: 5.86D-01 7.13D-01 8.70D-01 + E= -3704.90270584097 Delta-E= -0.000005371614 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3704.90270584097 IErMin= 9 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.717D-04-0.452D-03-0.264D-03-0.390D-03-0.184D-02 0.156D-01 + Coeff-Com: 0.680D-01 0.399D+00 0.520D+00 + Coeff: 0.717D-04-0.452D-03-0.264D-03-0.390D-03-0.184D-02 0.156D-01 + Coeff: 0.680D-01 0.399D+00 0.520D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.32D-04 DE=-5.37D-06 OVMax= 3.70D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.06D-06 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.88D-01 7.29D-01 9.76D-01 8.09D-01 + E= -3704.90270747006 Delta-E= -0.000001629098 Rises=F Damp=F + DIIS: error= 4.62D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3704.90270747006 IErMin=10 ErrMin= 4.62D-06 + ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-04-0.255D-03-0.146D-02 0.526D-03-0.525D-02 0.230D-02 + Coeff-Com: 0.109D-01 0.138D+00 0.257D+00 0.598D+00 + Coeff: 0.487D-04-0.255D-03-0.146D-02 0.526D-03-0.525D-02 0.230D-02 + Coeff: 0.109D-01 0.138D+00 0.257D+00 0.598D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=5.49D-07 MaxDP=7.94D-05 DE=-1.63D-06 OVMax= 1.54D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.74D-07 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.90D-01 7.37D-01 1.00D+00 8.95D-01 9.71D-01 + E= -3704.90270759430 Delta-E= -0.000000124241 Rises=F Damp=F + DIIS: error= 2.70D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3704.90270759430 IErMin=11 ErrMin= 2.70D-06 + ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-04-0.550D-04-0.753D-03 0.343D-03-0.245D-02 0.978D-04 + Coeff-Com: -0.669D-02 0.652D-02 0.482D-01 0.309D+00 0.646D+00 + Coeff: 0.132D-04-0.550D-04-0.753D-03 0.343D-03-0.245D-02 0.978D-04 + Coeff: -0.669D-02 0.652D-02 0.482D-01 0.309D+00 0.646D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=3.32D-07 MaxDP=4.34D-05 DE=-1.24D-07 OVMax= 1.49D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.63D-07 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.91D-01 7.41D-01 1.02D+00 9.30D-01 1.13D+00 + CP: 9.18D-01 + E= -3704.90270762112 Delta-E= -0.000000026819 Rises=F Damp=F + DIIS: error= 7.96D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3704.90270762112 IErMin=12 ErrMin= 7.96D-07 + ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 2.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-06 0.114D-04-0.293D-03 0.145D-03-0.827D-03-0.255D-03 + Coeff-Com: -0.651D-02-0.191D-01-0.152D-01 0.655D-01 0.379D+00 0.597D+00 + Coeff: 0.323D-06 0.114D-04-0.293D-03 0.145D-03-0.827D-03-0.255D-03 + Coeff: -0.651D-02-0.191D-01-0.152D-01 0.655D-01 0.379D+00 0.597D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=1.65D-05 DE=-2.68D-08 OVMax= 6.27D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 6.37D-08 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.91D-01 7.42D-01 1.03D+00 9.55D-01 1.18D+00 + CP: 1.09D+00 9.24D-01 + E= -3704.90270762693 Delta-E= -0.000000005806 Rises=F Damp=F + DIIS: error= 4.31D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3704.90270762693 IErMin=13 ErrMin= 4.31D-07 + ErrMax= 4.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 4.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-05 0.146D-04-0.192D-04 0.119D-04 0.183D-04 0.396D-05 + Coeff-Com: -0.247D-02-0.117D-01-0.178D-01-0.278D-01 0.984D-01 0.332D+00 + Coeff-Com: 0.629D+00 + Coeff: -0.204D-05 0.146D-04-0.192D-04 0.119D-04 0.183D-04 0.396D-05 + Coeff: -0.247D-02-0.117D-01-0.178D-01-0.278D-01 0.984D-01 0.332D+00 + Coeff: 0.629D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=7.17D-08 MaxDP=1.11D-05 DE=-5.81D-09 OVMax= 3.73D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 3.09D-08 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.91D-01 7.43D-01 1.03D+00 9.62D-01 1.21D+00 + CP: 1.13D+00 1.07D+00 9.15D-01 + E= -3704.90270762888 Delta-E= -0.000000001946 Rises=F Damp=F + DIIS: error= 2.04D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -3704.90270762888 IErMin=14 ErrMin= 2.04D-07 + ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 6.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.845D-06 0.654D-05 0.340D-04-0.127D-04 0.127D-03 0.271D-04 + Coeff-Com: -0.589D-03-0.443D-02-0.864D-02-0.276D-01 0.318D-02 0.104D+00 + Coeff-Com: 0.376D+00 0.558D+00 + Coeff: -0.845D-06 0.654D-05 0.340D-04-0.127D-04 0.127D-03 0.271D-04 + Coeff: -0.589D-03-0.443D-02-0.864D-02-0.276D-01 0.318D-02 0.104D+00 + Coeff: 0.376D+00 0.558D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=3.45D-06 DE=-1.95D-09 OVMax= 1.18D-05 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 1.24D-08 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.91D-01 7.43D-01 1.04D+00 9.66D-01 1.22D+00 + CP: 1.16D+00 1.11D+00 1.07D+00 9.53D-01 + E= -3704.90270762859 Delta-E= 0.000000000287 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -3704.90270762888 IErMin=15 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-06 0.466D-06 0.260D-04-0.946D-05 0.726D-04 0.213D-04 + Coeff-Com: 0.774D-04-0.449D-03-0.160D-02-0.102D-01-0.135D-01 0.126D-02 + Coeff-Com: 0.114D+00 0.330D+00 0.581D+00 + Coeff: 0.104D-06 0.466D-06 0.260D-04-0.946D-05 0.726D-04 0.213D-04 + Coeff: 0.774D-04-0.449D-03-0.160D-02-0.102D-01-0.135D-01 0.126D-02 + Coeff: 0.114D+00 0.330D+00 0.581D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=9.92D-09 MaxDP=1.39D-06 DE= 2.87D-10 OVMax= 5.31D-06 + + Cycle 16 Pass 1 IDiag 1: + RMSU= 5.10D-09 CP: 9.58D-01 1.03D+00 7.07D-01 2.98D-01 7.45D-01 + CP: 5.91D-01 7.44D-01 1.04D+00 9.66D-01 1.22D+00 + CP: 1.16D+00 1.13D+00 1.11D+00 1.08D+00 9.40D-01 + E= -3704.90270762838 Delta-E= 0.000000000207 Rises=F Damp=F + DIIS: error= 4.44D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -3704.90270762888 IErMin=16 ErrMin= 4.44D-08 + ErrMax= 4.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 1.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.260D-06-0.811D-06 0.941D-05-0.334D-05 0.199D-04-0.291D-05 + Coeff-Com: 0.129D-03 0.398D-03 0.399D-03-0.160D-02-0.877D-02-0.165D-01 + Coeff-Com: 0.684D-02 0.992D-01 0.347D+00 0.573D+00 + Coeff: 0.260D-06-0.811D-06 0.941D-05-0.334D-05 0.199D-04-0.291D-05 + Coeff: 0.129D-03 0.398D-03 0.399D-03-0.160D-02-0.877D-02-0.165D-01 + Coeff: 0.684D-02 0.992D-01 0.347D+00 0.573D+00 + Gap= 0.101 Goal= None Shift= 0.000 + RMSDP=4.61D-09 MaxDP=7.69D-07 DE= 2.07D-10 OVMax= 2.31D-06 + + Error on total polarization charges = 0.01455 + SCF Done: E(RB3LYP) = -3704.90270763 A.U. after 16 cycles + NFock= 16 Conv=0.46D-08 -V/T= 2.0037 + KE= 3.691231578720D+03 PE=-3.548761583344D+04 EE= 1.467971519185D+04 + Leave Link 502 at Wed Oct 6 22:10:28 2021, MaxMem= 4294967296 cpu: 33752.9 elap: 2145.6 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital 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-10.19366 -10.19332 -10.19202 + Alpha occ. eigenvalues -- -10.19175 -10.18949 -10.18919 -10.18787 -10.18730 + Alpha occ. eigenvalues -- -10.18704 -10.18680 -10.18578 -10.18570 -10.18534 + Alpha occ. eigenvalues -- -10.18437 -10.18430 -10.18360 -10.18340 -10.18273 + Alpha occ. eigenvalues -- -10.18209 -10.18128 -10.18093 -10.18058 -10.18029 + Alpha occ. eigenvalues -- -10.17969 -10.17959 -10.17950 -10.17949 -10.17795 + Alpha occ. eigenvalues -- -10.17722 -10.17690 -10.17563 -10.17530 -10.17496 + Alpha occ. eigenvalues -- -10.17393 -10.17376 -10.17348 -10.17326 -10.17020 + Alpha occ. eigenvalues -- -10.16883 -10.16574 -10.15999 -10.15940 -9.37681 + Alpha occ. eigenvalues -- -7.88026 -7.14152 -7.13597 -7.13525 -5.85014 + Alpha occ. eigenvalues -- -5.84342 -5.84048 -1.09875 -1.07132 -1.06435 + Alpha occ. eigenvalues -- -1.04434 -1.00987 -1.00713 -0.99433 -0.96590 + Alpha occ. eigenvalues -- -0.93355 -0.91410 -0.88584 -0.88209 -0.85810 + Alpha occ. eigenvalues -- -0.85645 -0.84051 -0.83760 -0.83332 -0.81261 + Alpha occ. eigenvalues -- -0.81007 -0.79057 -0.78963 -0.78641 -0.77971 + Alpha occ. eigenvalues -- -0.77518 -0.77379 -0.77029 -0.76911 -0.75876 + Alpha occ. eigenvalues -- -0.74936 -0.74321 -0.74309 -0.74224 -0.73099 + Alpha occ. eigenvalues -- -0.72827 -0.72475 -0.72038 -0.70119 -0.69884 + Alpha occ. eigenvalues -- -0.69549 -0.69286 -0.68336 -0.68180 -0.66372 + Alpha occ. eigenvalues -- -0.65631 -0.64926 -0.63993 -0.63667 -0.63113 + Alpha occ. eigenvalues -- -0.62936 -0.61860 -0.61779 -0.61097 -0.60775 + Alpha occ. eigenvalues -- -0.60419 -0.59880 -0.59747 -0.59150 -0.58819 + Alpha occ. eigenvalues -- -0.58097 -0.57254 -0.56883 -0.55946 -0.55623 + Alpha occ. eigenvalues -- -0.55110 -0.54423 -0.53928 -0.53359 -0.52946 + Alpha occ. eigenvalues -- -0.52667 -0.52103 -0.52027 -0.51563 -0.51259 + Alpha occ. eigenvalues -- -0.50809 -0.50742 -0.50066 -0.49360 -0.49263 + Alpha occ. eigenvalues -- -0.48972 -0.48915 -0.48724 -0.47920 -0.47727 + Alpha occ. eigenvalues -- -0.47501 -0.46846 -0.46403 -0.46244 -0.46020 + Alpha occ. eigenvalues -- -0.45957 -0.45739 -0.45617 -0.45312 -0.45164 + Alpha occ. eigenvalues -- -0.45107 -0.44654 -0.44422 -0.44237 -0.44034 + Alpha occ. eigenvalues -- -0.43872 -0.43707 -0.43567 -0.43270 -0.43033 + Alpha occ. eigenvalues -- -0.42957 -0.42802 -0.42413 -0.42255 -0.42213 + Alpha occ. eigenvalues -- -0.42138 -0.41863 -0.41706 -0.41550 -0.41507 + Alpha occ. eigenvalues -- -0.41192 -0.41116 -0.40960 -0.40723 -0.40301 + Alpha occ. eigenvalues -- -0.39957 -0.39906 -0.39853 -0.39644 -0.39494 + Alpha occ. eigenvalues -- -0.39385 -0.39235 -0.38969 -0.38562 -0.38407 + Alpha occ. eigenvalues -- -0.38157 -0.38041 -0.37933 -0.37741 -0.37463 + Alpha occ. eigenvalues -- -0.37265 -0.37110 -0.36941 -0.36674 -0.36549 + Alpha occ. eigenvalues -- -0.36383 -0.36320 -0.36189 -0.35950 -0.35847 + Alpha occ. eigenvalues -- -0.35451 -0.34898 -0.34855 -0.34771 -0.34642 + Alpha occ. eigenvalues -- -0.34433 -0.34351 -0.33943 -0.33892 -0.33736 + Alpha occ. eigenvalues -- -0.33610 -0.33495 -0.33162 -0.32877 -0.32557 + Alpha occ. eigenvalues -- -0.32550 -0.32343 -0.30558 -0.30170 -0.29459 + Alpha occ. eigenvalues -- -0.28887 -0.28809 -0.28166 -0.27387 -0.26863 + Alpha occ. eigenvalues -- -0.26514 -0.25948 -0.25733 -0.25002 -0.24822 + Alpha occ. eigenvalues -- -0.24487 -0.23698 -0.23278 -0.22626 -0.22190 + Alpha occ. eigenvalues -- -0.22100 -0.21054 -0.19495 -0.17785 + Alpha virt. eigenvalues -- -0.07722 -0.05554 -0.04818 -0.03312 -0.02226 + Alpha virt. eigenvalues -- -0.01593 -0.01530 -0.01401 -0.01111 -0.00567 + Alpha virt. eigenvalues -- 0.01008 0.01582 0.02696 0.03176 0.03187 + Alpha virt. eigenvalues -- 0.04041 0.04222 0.04340 0.04894 0.05161 + Alpha virt. eigenvalues -- 0.05426 0.05881 0.05950 0.06427 0.06852 + Alpha virt. eigenvalues -- 0.06983 0.07185 0.07279 0.07400 0.07632 + Alpha virt. eigenvalues -- 0.07918 0.08100 0.08337 0.08406 0.08580 + Alpha virt. eigenvalues -- 0.08689 0.09071 0.09157 0.09592 0.09768 + Alpha virt. eigenvalues -- 0.09877 0.10033 0.10214 0.10473 0.10583 + Alpha virt. eigenvalues -- 0.10673 0.10897 0.11017 0.11324 0.11419 + Alpha virt. eigenvalues -- 0.11505 0.11842 0.12004 0.12233 0.12324 + Alpha virt. eigenvalues -- 0.12400 0.12606 0.12853 0.12907 0.12990 + Alpha virt. eigenvalues -- 0.13296 0.13303 0.13579 0.13749 0.13853 + Alpha virt. eigenvalues -- 0.13959 0.14093 0.14351 0.14505 0.14703 + Alpha virt. eigenvalues -- 0.14964 0.15217 0.15292 0.15488 0.15783 + Alpha virt. eigenvalues -- 0.15912 0.16274 0.16392 0.16616 0.16868 + Alpha virt. eigenvalues -- 0.16892 0.17337 0.17505 0.17519 0.17697 + Alpha virt. eigenvalues -- 0.17975 0.18247 0.18286 0.18548 0.18747 + Alpha virt. eigenvalues -- 0.18853 0.19010 0.19266 0.19408 0.19637 + Alpha virt. eigenvalues -- 0.19847 0.20106 0.20260 0.20769 0.20969 + Alpha virt. eigenvalues -- 0.21141 0.21226 0.21317 0.21480 0.21998 + Alpha virt. eigenvalues -- 0.22267 0.22320 0.22683 0.22780 0.23146 + Alpha virt. eigenvalues -- 0.23467 0.24139 0.24245 0.24484 0.24664 + Alpha virt. eigenvalues -- 0.24923 0.25010 0.25470 0.25880 0.25916 + Alpha virt. eigenvalues -- 0.26223 0.26257 0.26515 0.26631 0.26887 + Alpha virt. eigenvalues -- 0.27439 0.27528 0.27784 0.28008 0.28259 + Alpha virt. eigenvalues -- 0.28617 0.29018 0.29242 0.29603 0.29940 + Alpha virt. eigenvalues -- 0.30589 0.30988 0.31216 0.31685 0.31751 + Alpha virt. eigenvalues -- 0.32127 0.32470 0.32631 0.32889 0.33242 + Alpha virt. eigenvalues -- 0.33792 0.34100 0.34592 0.35065 0.35567 + Alpha virt. eigenvalues -- 0.35882 0.36307 0.36794 0.37180 0.37301 + Alpha virt. eigenvalues -- 0.37506 0.38058 0.38121 0.38395 0.38710 + Alpha virt. eigenvalues -- 0.38836 0.39166 0.39527 0.39700 0.39979 + Alpha virt. eigenvalues -- 0.40240 0.40341 0.40618 0.40849 0.41229 + Alpha virt. eigenvalues -- 0.41266 0.41481 0.41693 0.41822 0.42027 + Alpha virt. eigenvalues -- 0.42372 0.42629 0.42940 0.43124 0.43414 + Alpha virt. eigenvalues -- 0.43499 0.43740 0.43997 0.44143 0.44328 + Alpha virt. eigenvalues -- 0.44591 0.44748 0.45159 0.45226 0.45522 + Alpha virt. eigenvalues -- 0.45722 0.45908 0.46180 0.46335 0.46534 + Alpha virt. eigenvalues -- 0.46888 0.47073 0.47140 0.47364 0.47674 + Alpha virt. eigenvalues -- 0.47867 0.48107 0.48280 0.48592 0.48600 + Alpha virt. eigenvalues -- 0.48747 0.48826 0.49346 0.49563 0.49617 + Alpha virt. eigenvalues -- 0.50031 0.50286 0.50474 0.50630 0.50858 + Alpha virt. eigenvalues -- 0.50958 0.51201 0.51386 0.51493 0.51649 + Alpha virt. eigenvalues -- 0.51865 0.52182 0.52480 0.52725 0.52971 + Alpha virt. eigenvalues -- 0.53004 0.53177 0.53383 0.53565 0.53875 + Alpha virt. eigenvalues -- 0.54006 0.54111 0.54593 0.55123 0.55174 + Alpha virt. eigenvalues -- 0.55460 0.55552 0.55721 0.56084 0.56224 + Alpha virt. eigenvalues -- 0.56363 0.56511 0.56744 0.56936 0.57195 + Alpha virt. eigenvalues -- 0.57352 0.57657 0.57957 0.58210 0.58368 + Alpha virt. eigenvalues -- 0.58413 0.58701 0.58981 0.59016 0.59279 + Alpha virt. eigenvalues -- 0.59512 0.59571 0.59756 0.59794 0.60041 + Alpha virt. eigenvalues -- 0.60215 0.60420 0.60482 0.60777 0.61059 + Alpha virt. eigenvalues -- 0.61208 0.61321 0.61382 0.61563 0.61675 + Alpha virt. eigenvalues -- 0.61967 0.62174 0.62294 0.62413 0.62474 + Alpha virt. eigenvalues -- 0.62658 0.62817 0.62825 0.62914 0.63033 + Alpha virt. eigenvalues -- 0.63198 0.63484 0.63611 0.63673 0.63771 + Alpha virt. eigenvalues -- 0.63884 0.64155 0.64248 0.64494 0.64602 + Alpha virt. eigenvalues -- 0.64652 0.64949 0.65039 0.65122 0.65324 + Alpha virt. eigenvalues -- 0.65564 0.65847 0.66010 0.66048 0.66341 + Alpha virt. eigenvalues -- 0.66438 0.66566 0.66679 0.66849 0.66927 + Alpha virt. eigenvalues -- 0.67137 0.67260 0.67437 0.67672 0.67810 + Alpha virt. eigenvalues -- 0.67894 0.68059 0.68620 0.68808 0.68896 + Alpha virt. eigenvalues -- 0.69227 0.69291 0.69302 0.69357 0.69653 + Alpha virt. eigenvalues -- 0.69736 0.69976 0.70380 0.70523 0.70708 + Alpha virt. eigenvalues -- 0.70818 0.71161 0.71419 0.71606 0.71896 + Alpha virt. eigenvalues -- 0.71996 0.72102 0.72330 0.72461 0.72747 + Alpha virt. eigenvalues -- 0.73049 0.73363 0.73508 0.73662 0.73850 + Alpha virt. eigenvalues -- 0.74291 0.74483 0.74738 0.75004 0.75191 + Alpha virt. eigenvalues -- 0.75624 0.75840 0.76167 0.76256 0.76643 + Alpha virt. eigenvalues -- 0.76818 0.76914 0.77361 0.77756 0.78082 + Alpha virt. eigenvalues -- 0.78404 0.78674 0.79122 0.79226 0.79748 + Alpha virt. eigenvalues -- 0.80325 0.80620 0.81053 0.81239 0.81685 + Alpha virt. eigenvalues -- 0.81830 0.82200 0.82593 0.83052 0.83700 + Alpha virt. eigenvalues -- 0.84017 0.84219 0.84536 0.84810 0.85278 + Alpha virt. eigenvalues -- 0.85694 0.85929 0.86207 0.86788 0.87082 + Alpha virt. eigenvalues -- 0.87210 0.87669 0.87951 0.88467 0.88840 + Alpha virt. eigenvalues -- 0.89253 0.89615 0.90137 0.90246 0.90785 + Alpha virt. eigenvalues -- 0.91111 0.91489 0.91827 0.92633 0.93033 + Alpha virt. eigenvalues -- 0.93222 0.93497 0.93910 0.94242 0.94398 + Alpha virt. eigenvalues -- 0.95004 0.95155 0.95286 0.95644 0.96128 + Alpha virt. eigenvalues -- 0.96381 0.96911 0.97375 0.97799 0.98082 + Alpha virt. eigenvalues -- 0.98187 0.98817 0.99277 0.99783 0.99939 + Alpha virt. eigenvalues -- 1.00331 1.00485 1.00915 1.01465 1.01734 + Alpha virt. eigenvalues -- 1.02191 1.02692 1.02911 1.03195 1.03698 + Alpha virt. eigenvalues -- 1.04481 1.04783 1.05632 1.05778 1.06386 + Alpha virt. eigenvalues -- 1.06850 1.07342 1.07588 1.08055 1.08386 + Alpha virt. eigenvalues -- 1.08438 1.08931 1.09527 1.10406 1.11298 + Alpha virt. eigenvalues -- 1.11464 1.11636 1.12612 1.12960 1.13354 + Alpha virt. eigenvalues -- 1.13766 1.14231 1.14786 1.14933 1.15607 + Alpha virt. eigenvalues -- 1.16402 1.16536 1.17497 1.18572 1.19125 + Alpha virt. eigenvalues -- 1.19690 1.19932 1.20531 1.21314 1.21663 + Alpha virt. eigenvalues -- 1.22180 1.22348 1.22929 1.23180 1.23390 + Alpha virt. eigenvalues -- 1.24108 1.24685 1.25316 1.25656 1.25895 + Alpha virt. eigenvalues -- 1.26489 1.26941 1.27154 1.27790 1.27929 + Alpha virt. eigenvalues -- 1.28515 1.28708 1.29289 1.29665 1.30363 + Alpha virt. eigenvalues -- 1.30486 1.30567 1.30789 1.31089 1.31751 + Alpha virt. eigenvalues -- 1.32098 1.32156 1.32861 1.33054 1.33423 + Alpha virt. eigenvalues -- 1.33458 1.33669 1.33898 1.34520 1.34943 + Alpha virt. eigenvalues -- 1.35120 1.35627 1.35846 1.36055 1.36356 + Alpha virt. eigenvalues -- 1.36628 1.37136 1.37435 1.37672 1.37959 + Alpha virt. eigenvalues -- 1.38228 1.38442 1.38709 1.39258 1.39382 + Alpha virt. eigenvalues -- 1.39730 1.40151 1.40816 1.41073 1.41586 + Alpha virt. eigenvalues -- 1.41863 1.42319 1.42884 1.42962 1.43645 + Alpha virt. eigenvalues -- 1.44023 1.44889 1.45215 1.45325 1.45843 + Alpha virt. eigenvalues -- 1.46536 1.46861 1.47099 1.47786 1.48598 + Alpha virt. eigenvalues -- 1.48815 1.49222 1.49886 1.50437 1.50711 + Alpha virt. eigenvalues -- 1.51174 1.51497 1.52512 1.52727 1.53121 + Alpha virt. eigenvalues -- 1.53965 1.55132 1.55364 1.56099 1.56144 + Alpha virt. eigenvalues -- 1.56570 1.56680 1.57252 1.57791 1.57931 + Alpha virt. eigenvalues -- 1.58594 1.59063 1.59652 1.60455 1.61474 + Alpha virt. eigenvalues -- 1.61693 1.62110 1.62318 1.63063 1.63452 + Alpha virt. eigenvalues -- 1.63596 1.64225 1.64904 1.65156 1.65453 + Alpha virt. eigenvalues -- 1.66295 1.66918 1.67652 1.68069 1.68443 + Alpha virt. eigenvalues -- 1.68775 1.69143 1.69257 1.70271 1.70420 + Alpha virt. eigenvalues -- 1.70499 1.71259 1.71392 1.71698 1.72153 + Alpha virt. eigenvalues -- 1.72509 1.72662 1.73079 1.73372 1.73654 + Alpha virt. eigenvalues -- 1.74013 1.74522 1.75183 1.75254 1.75343 + Alpha virt. eigenvalues -- 1.75835 1.76076 1.76198 1.76526 1.76850 + Alpha virt. eigenvalues -- 1.76897 1.77198 1.77603 1.77749 1.78156 + Alpha virt. eigenvalues -- 1.78560 1.78988 1.79289 1.79377 1.79555 + Alpha virt. eigenvalues -- 1.79721 1.80186 1.80450 1.80716 1.80925 + Alpha virt. eigenvalues -- 1.81298 1.81504 1.81928 1.82235 1.82322 + Alpha virt. eigenvalues -- 1.82746 1.82966 1.83312 1.83485 1.83886 + Alpha virt. eigenvalues -- 1.84098 1.84305 1.84555 1.84691 1.85011 + Alpha virt. eigenvalues -- 1.85293 1.85766 1.85876 1.86162 1.86191 + Alpha virt. eigenvalues -- 1.86453 1.86713 1.87017 1.87108 1.87494 + Alpha virt. eigenvalues -- 1.87604 1.87868 1.88056 1.88221 1.88378 + Alpha virt. eigenvalues -- 1.88509 1.88606 1.88905 1.89034 1.89156 + Alpha virt. eigenvalues -- 1.89317 1.89633 1.89829 1.89983 1.90273 + Alpha virt. eigenvalues -- 1.90373 1.90445 1.90930 1.91328 1.91543 + Alpha virt. eigenvalues -- 1.91681 1.91837 1.91987 1.92287 1.92590 + Alpha virt. eigenvalues -- 1.93108 1.93273 1.93619 1.93694 1.93961 + Alpha virt. eigenvalues -- 1.94169 1.94325 1.94638 1.94748 1.95210 + Alpha virt. eigenvalues -- 1.95521 1.95728 1.95838 1.96120 1.96172 + Alpha virt. eigenvalues -- 1.96635 1.96831 1.96975 1.97431 1.97553 + Alpha virt. eigenvalues -- 1.97772 1.98140 1.98187 1.98979 1.99057 + Alpha virt. eigenvalues -- 1.99194 1.99254 1.99787 2.00316 2.00511 + Alpha virt. eigenvalues -- 2.00569 2.00653 2.00880 2.01037 2.01340 + Alpha virt. eigenvalues -- 2.01553 2.01885 2.02040 2.02470 2.02596 + Alpha virt. eigenvalues -- 2.02664 2.02889 2.03287 2.03731 2.04162 + Alpha virt. eigenvalues -- 2.04379 2.04772 2.05191 2.05451 2.05596 + Alpha virt. eigenvalues -- 2.05937 2.05998 2.06383 2.06845 2.07226 + Alpha virt. eigenvalues -- 2.07940 2.08038 2.08303 2.08565 2.09057 + Alpha virt. eigenvalues -- 2.09263 2.10030 2.10105 2.10546 2.10895 + Alpha virt. eigenvalues -- 2.11192 2.11530 2.12041 2.12481 2.12548 + Alpha virt. eigenvalues -- 2.12659 2.13034 2.13496 2.13849 2.14008 + Alpha virt. eigenvalues -- 2.14295 2.14779 2.15010 2.15268 2.15770 + Alpha virt. eigenvalues -- 2.16097 2.16170 2.16228 2.16709 2.16873 + Alpha virt. eigenvalues -- 2.17502 2.17940 2.18180 2.18873 2.19417 + Alpha virt. eigenvalues -- 2.19611 2.19926 2.20073 2.20592 2.20709 + Alpha virt. eigenvalues -- 2.21022 2.21252 2.21405 2.21775 2.21867 + Alpha virt. eigenvalues -- 2.22184 2.22264 2.22642 2.22801 2.23119 + Alpha virt. eigenvalues -- 2.23354 2.23475 2.23811 2.24222 2.24356 + Alpha virt. eigenvalues -- 2.24541 2.24815 2.25010 2.25310 2.25693 + Alpha virt. eigenvalues -- 2.25907 2.26185 2.26246 2.26749 2.26917 + Alpha virt. eigenvalues -- 2.27076 2.27296 2.27684 2.27972 2.28263 + Alpha virt. eigenvalues -- 2.28633 2.28780 2.28934 2.29294 2.29571 + Alpha virt. eigenvalues -- 2.30203 2.30244 2.30386 2.30750 2.31063 + Alpha virt. eigenvalues -- 2.31205 2.31668 2.31900 2.32161 2.32530 + Alpha virt. eigenvalues -- 2.32570 2.32742 2.33191 2.33422 2.33670 + Alpha virt. eigenvalues -- 2.33954 2.34083 2.34400 2.34613 2.35349 + Alpha virt. eigenvalues -- 2.35680 2.35824 2.35968 2.36439 2.36766 + Alpha virt. eigenvalues -- 2.36985 2.37098 2.37795 2.37935 2.38342 + Alpha virt. eigenvalues -- 2.39009 2.39246 2.39658 2.40172 2.40282 + Alpha virt. eigenvalues -- 2.40506 2.40732 2.41025 2.41985 2.42459 + Alpha virt. eigenvalues -- 2.42731 2.43329 2.43625 2.44198 2.44445 + Alpha virt. eigenvalues -- 2.44624 2.44738 2.45136 2.45654 2.46045 + Alpha virt. eigenvalues -- 2.46200 2.46344 2.47062 2.47257 2.47608 + Alpha virt. eigenvalues -- 2.48040 2.48254 2.49203 2.49395 2.49811 + Alpha virt. eigenvalues -- 2.49981 2.50387 2.50794 2.50839 2.51268 + Alpha virt. eigenvalues -- 2.51518 2.51556 2.52409 2.52576 2.53110 + Alpha virt. eigenvalues -- 2.53738 2.53785 2.54040 2.54833 2.55501 + Alpha virt. eigenvalues -- 2.55627 2.56072 2.56636 2.57105 2.57448 + Alpha virt. eigenvalues -- 2.57637 2.58268 2.58388 2.59037 2.59246 + Alpha virt. eigenvalues -- 2.59484 2.60026 2.60083 2.60655 2.60974 + Alpha virt. eigenvalues -- 2.61109 2.61870 2.62109 2.62323 2.62759 + Alpha virt. eigenvalues -- 2.62929 2.63256 2.63716 2.63945 2.64303 + Alpha virt. eigenvalues -- 2.64465 2.64826 2.65138 2.65232 2.65599 + Alpha virt. eigenvalues -- 2.66004 2.66246 2.66804 2.66916 2.67338 + Alpha virt. eigenvalues -- 2.67666 2.68092 2.68167 2.68638 2.69095 + Alpha virt. eigenvalues -- 2.69336 2.69495 2.69553 2.70034 2.70203 + Alpha virt. eigenvalues -- 2.70360 2.70947 2.71576 2.72109 2.72306 + Alpha virt. eigenvalues -- 2.73427 2.73723 2.74300 2.74881 2.75322 + Alpha virt. eigenvalues -- 2.75503 2.76106 2.76481 2.76733 2.77085 + Alpha virt. eigenvalues -- 2.77221 2.77554 2.77888 2.78220 2.78591 + Alpha virt. eigenvalues -- 2.78972 2.79480 2.79841 2.80566 2.81224 + Alpha virt. eigenvalues -- 2.81400 2.82034 2.82155 2.83215 2.83800 + Alpha virt. eigenvalues -- 2.84423 2.84864 2.85029 2.85977 2.86299 + Alpha virt. eigenvalues -- 2.87042 2.87099 2.87427 2.88353 2.88880 + Alpha virt. eigenvalues -- 2.90214 2.90642 2.91798 2.91984 2.93104 + Alpha virt. eigenvalues -- 2.93522 2.93591 2.94452 2.94735 2.95316 + Alpha virt. eigenvalues -- 2.95859 2.97132 2.97428 2.97893 2.98036 + Alpha virt. eigenvalues -- 3.00136 3.01466 3.02566 3.03276 3.03380 + Alpha virt. eigenvalues -- 3.03806 3.04081 3.04470 3.04625 3.05448 + Alpha virt. eigenvalues -- 3.05868 3.06076 3.06334 3.06351 3.06557 + Alpha virt. eigenvalues -- 3.07003 3.07104 3.07455 3.07656 3.08128 + Alpha virt. eigenvalues -- 3.08600 3.09196 3.10259 3.10818 3.11294 + Alpha virt. eigenvalues -- 3.11938 3.12125 3.12206 3.12489 3.12709 + Alpha virt. eigenvalues -- 3.13452 3.14074 3.14267 3.14937 3.15351 + Alpha virt. eigenvalues -- 3.16153 3.16402 3.17646 3.19067 3.19600 + Alpha virt. eigenvalues -- 3.19746 3.20638 3.20938 3.21425 3.21759 + Alpha virt. eigenvalues -- 3.22526 3.23027 3.23248 3.23525 3.24210 + Alpha virt. eigenvalues -- 3.24523 3.24589 3.24699 3.25523 3.25729 + Alpha virt. eigenvalues -- 3.26635 3.26846 3.26895 3.27638 3.28570 + Alpha virt. eigenvalues -- 3.28816 3.29174 3.29304 3.31520 3.32034 + Alpha virt. eigenvalues -- 3.32233 3.32612 3.33067 3.33408 3.33573 + Alpha virt. eigenvalues -- 3.33877 3.34286 3.34827 3.35009 3.35360 + Alpha virt. eigenvalues -- 3.36099 3.36575 3.37060 3.37604 3.38737 + Alpha virt. eigenvalues -- 3.38985 3.39670 3.41409 3.41700 3.43477 + Alpha virt. eigenvalues -- 3.44304 3.47095 3.47997 3.54696 3.66252 + Alpha virt. eigenvalues -- 3.66442 3.77481 3.78809 3.79264 3.82133 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.023281 + 2 C -0.071754 + 3 C 0.246379 + 4 C -0.259937 + 5 C 0.030112 + 6 C -0.077325 + 7 H 0.058157 + 8 H 0.055181 + 9 H 0.106944 + 10 H 0.050188 + 11 O -0.549742 + 12 C 0.301613 + 13 H 0.111177 + 14 H 0.106428 + 15 Cl -0.430716 + 16 C 0.368339 + 17 N -0.458794 + 18 H 0.227391 + 19 N -0.456052 + 20 H 0.232790 + 21 C 0.022524 + 22 C -0.134319 + 23 H 0.111616 + 24 C -0.096665 + 25 C -0.132135 + 26 H 0.094688 + 27 H 0.100230 + 28 C -0.140026 + 29 H 0.106015 + 30 H 0.098820 + 31 H 0.092563 + 32 H 0.090751 + 33 H 0.089388 + 34 H 0.087659 + 35 C 0.106306 + 36 H 0.101782 + 37 C 0.605338 + 38 C -0.626472 + 39 C -0.075570 + 40 H 0.107608 + 41 H 0.091925 + 42 H 0.093652 + 43 C -0.093536 + 44 H 0.093349 + 45 H 0.119599 + 46 H 0.084951 + 47 C -0.044917 + 48 H 0.085578 + 49 H 0.082484 + 50 H 0.092370 + 51 O -0.558941 + 52 C -0.259704 + 53 C 0.079560 + 54 C -0.027509 + 55 C -0.152856 + 56 H 0.106083 + 57 H 0.147189 + 58 H 0.089288 + 59 H 0.110518 + 60 H 0.101367 + 61 H 0.112171 + 62 N -0.628000 + 63 C -0.043854 + 64 H 0.139734 + 65 H 0.103926 + 66 H 0.099791 + 67 C -0.000820 + 68 C -0.031738 + 69 C 0.028062 + 70 C -0.114942 + 71 H 0.025717 + 72 C -0.025565 + 73 H 0.068968 + 74 C -0.171283 + 75 H 0.089585 + 76 N -0.673346 + 77 C 0.459060 + 78 C 0.023339 + 79 C -0.352001 + 80 C -0.030374 + 81 H 0.016690 + 82 C -0.031465 + 83 H 0.100864 + 84 H 0.099407 + 85 H 0.144131 + 86 C 0.511674 + 87 O -0.521147 + 88 C 0.053781 + 89 H 0.094226 + 90 H 0.095474 + 91 C -0.199532 + 92 H 0.090988 + 93 H 0.138119 + 94 H 0.104006 + 95 O -0.433435 + 96 C -0.211839 + 97 C 0.163141 + 98 C 0.048290 + 99 C -0.214143 + 100 H 0.052914 + 101 C 0.011101 + 102 H 0.043078 + 103 C -0.020121 + 104 C -0.143510 + 105 H 0.034616 + 106 C -0.029364 + 107 H 0.087788 + 108 C -0.027660 + 109 C -0.037947 + 110 H 0.060835 + 111 H 0.039144 + 112 H 0.063774 + 113 C 0.043496 + 114 H 0.126908 + 115 S -0.389294 + 116 C 0.261395 + 117 H 0.181049 + 118 O -0.500028 + 119 C -0.290604 + 120 H 0.138970 + 121 C -0.419849 + 122 C -0.034435 + 123 H 0.136153 + 124 H 0.193357 + 125 H 0.125979 + 126 C -0.083652 + 127 H 0.040964 + 128 H 0.097541 + 129 H 0.218903 + 130 H 0.342643 + 131 C 0.002484 + 132 C -0.064392 + 133 H 0.072000 + 134 H 0.058266 + 135 C -0.009634 + 136 C -0.028719 + 137 H 0.040506 + 138 H 0.060035 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.034877 + 2 C -0.016574 + 3 C 0.246379 + 4 C -0.259937 + 5 C 0.137055 + 6 C -0.027137 + 11 O -0.549742 + 12 C 0.519218 + 15 Cl -0.430716 + 16 C 0.368339 + 17 N -0.231403 + 19 N -0.223263 + 21 C 0.134141 + 22 C 0.060599 + 24 C 0.108171 + 25 C 0.051179 + 28 C 0.037021 + 35 C 0.208088 + 37 C 0.605338 + 38 C -0.626472 + 39 C 0.217616 + 43 C 0.204362 + 47 C 0.215516 + 51 O -0.558941 + 52 C -0.259704 + 53 C 0.332833 + 54 C 0.172297 + 55 C 0.060683 + 62 N -0.628000 + 63 C 0.299597 + 67 C -0.000820 + 68 C -0.006021 + 69 C 0.097030 + 70 C -0.114942 + 72 C 0.064020 + 74 C -0.171283 + 76 N -0.673346 + 77 C 0.459060 + 78 C 0.023339 + 79 C -0.352001 + 80 C -0.013685 + 82 C 0.312937 + 86 C 0.511674 + 87 O -0.521147 + 88 C 0.243481 + 91 C 0.133580 + 95 O -0.433435 + 96 C -0.211839 + 97 C 0.216055 + 98 C 0.091368 + 99 C -0.214143 + 101 C 0.045717 + 103 C 0.067667 + 104 C -0.143510 + 106 C 0.031471 + 108 C 0.011484 + 109 C 0.025827 + 113 C 0.170404 + 115 S -0.389294 + 116 C 0.442444 + 118 O -0.157385 + 119 C -0.151634 + 121 C -0.419849 + 122 C 0.421054 + 126 C 0.273755 + 131 C 0.074484 + 132 C -0.006126 + 135 C 0.030872 + 136 C 0.031316 + Electronic spatial extent (au): = 43512.3523 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -4.0827 Y= 2.6556 Z= -4.5534 Tot= 6.6674 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -397.5800 YY= -399.4193 ZZ= -441.2206 + XY= -4.5656 XZ= -44.1586 YZ= 4.4042 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 15.1600 YY= 13.3206 ZZ= -28.4806 + XY= -4.5656 XZ= -44.1586 YZ= 4.4042 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -136.2030 YYY= 22.7652 ZZZ= -105.5143 XYY= 46.4020 + XXY= 73.6331 XXZ= -52.1371 XZZ= -92.1711 YZZ= 10.0989 + YYZ= -11.0801 XYZ= -4.2271 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23631.1421 YYYY= -19863.6304 ZZZZ= -16039.3758 XXXY= -154.5607 + XXXZ= -555.9165 YYYX= 70.8098 YYYZ= -230.9029 ZZZX= -657.4209 + ZZZY= 614.6276 XXYY= -6784.7692 XXZZ= -6528.6622 YYZZ= -5951.4811 + XXYZ= -33.1310 YYXZ= -76.0940 ZZXY= -117.7505 + N-N= 1.341176635524D+04 E-N=-3.548761587582D+04 KE= 3.691231578720D+03 + There are a total of 3190550 grid points. + ElSum from density= 517.9999126809 + ElSum from atomic densities= 517.9999260031 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.023324 3.023324 -0.040119 -0.029954 0.004548 + 2 C 3.030332 3.030332 -0.022587 -0.019602 -0.030934 + 3 C 2.970444 2.970444 0.046050 0.040034 -0.099376 + 4 C 3.010560 3.010560 0.035867 0.043988 -0.008732 + 5 C 3.020615 3.020615 0.006629 0.020997 0.025484 + 6 C 3.026086 3.026086 -0.022463 -0.004410 0.042009 + 7 H 0.480256 0.480256 -0.119806 -0.093264 0.011624 + 8 H 0.479733 0.479733 -0.074926 -0.054948 -0.121903 + 9 H 0.487397 0.487397 0.046200 0.029888 0.084997 + 10 H 0.481966 0.481966 -0.053702 -0.038045 0.130605 + 11 O 4.075978 4.075978 -0.013284 0.124722 0.136285 + 12 C 2.977726 2.977726 0.005893 -0.043308 0.000451 + 13 H 0.481794 0.481794 -0.119677 0.063362 0.014637 + 14 H 0.476001 0.476001 -0.000344 0.014222 -0.151857 + 15 Cl 8.612145 8.612145 0.051729 -0.365793 0.377545 + 16 C 2.942782 2.942782 -0.010054 -0.028067 -0.087391 + 17 N 3.533065 3.533065 -0.042421 0.013592 0.006959 + 18 H 0.446751 0.446751 -0.009520 0.014134 -0.122347 + 19 N 3.535856 3.535856 0.021489 0.066341 -0.012578 + 20 H 0.452543 0.452543 -0.030466 0.007936 -0.098711 + 21 C 2.983604 2.983604 -0.015730 -0.033332 -0.039443 + 22 C 3.021987 3.021987 0.037846 0.014124 0.019736 + 23 H 0.486723 0.486723 0.013346 0.085181 0.070205 + 24 C 3.023627 3.023627 -0.017348 0.011515 -0.037319 + 25 C 3.019492 3.019492 -0.004837 -0.020398 -0.004224 + 26 H 0.488330 0.488330 -0.010367 -0.050575 -0.099470 + 27 H 0.483912 0.483912 -0.095785 0.100148 0.002285 + 28 C 3.020067 3.020067 -0.007490 0.008053 0.019234 + 29 H 0.484522 0.484522 0.103828 -0.084332 -0.013305 + 30 H 0.486591 0.486591 0.048263 0.082981 0.081895 + 31 H 0.483427 0.483427 -0.002749 0.074074 -0.116194 + 32 H 0.485996 0.485996 0.022883 0.084089 0.096883 + 33 H 0.483589 0.483589 0.122242 0.060686 -0.016270 + 34 H 0.486620 0.486620 -0.016447 -0.075753 -0.102864 + 35 C 2.987164 2.987164 0.021062 -0.031815 -0.050684 + 36 H 0.487905 0.487905 -0.030626 0.093687 0.059805 + 37 C 2.913617 2.913617 -0.021044 0.016081 0.015046 + 38 C 2.984908 2.984908 -0.000630 -0.001784 0.002006 + 39 C 3.040703 3.040703 0.005643 0.004651 -0.017795 + 40 H 0.486469 0.486469 -0.038406 -0.113079 0.043029 + 41 H 0.485575 0.485575 -0.005709 0.094130 0.093208 + 42 H 0.483070 0.483070 -0.112227 0.027233 -0.074854 + 43 C 3.044966 3.044966 -0.014179 0.019491 0.007035 + 44 H 0.491366 0.491366 0.069022 0.007844 -0.067980 + 45 H 0.488933 0.488933 -0.030635 -0.108711 0.025905 + 46 H 0.484588 0.484588 -0.110700 0.017437 -0.076452 + 47 C 3.040670 3.040670 -0.011383 -0.008766 0.002046 + 48 H 0.484620 0.484620 0.004490 0.100757 0.090915 + 49 H 0.486517 0.486517 0.098603 0.019071 -0.084932 + 50 H 0.483535 0.483535 -0.106835 0.031027 -0.079504 + 51 O 4.110097 4.110097 0.032218 0.057810 0.022781 + 52 C 2.962726 2.962726 0.005368 0.025574 -0.016340 + 53 C 2.997609 2.997609 -0.005337 -0.029259 -0.001409 + 54 C 3.021493 3.021493 0.005167 0.012384 0.006406 + 55 C 3.020081 3.020081 -0.016414 0.007649 0.008921 + 56 H 0.484206 0.484206 -0.121089 0.055705 0.006916 + 57 H 0.486383 0.486383 0.042137 0.095251 -0.001391 + 58 H 0.484094 0.484094 -0.131575 0.009406 0.028727 + 59 H 0.482486 0.482486 0.042839 -0.075818 0.107273 + 60 H 0.480104 0.480104 -0.058590 0.080714 0.101654 + 61 H 0.483589 0.483589 0.126636 0.004410 0.035091 + 62 N 3.505938 3.505938 -0.005920 0.001416 0.040795 + 63 C 3.043913 3.043913 0.000840 -0.008641 0.017888 + 64 H 0.488036 0.488036 -0.004911 -0.050476 -0.098903 + 65 H 0.482479 0.482479 -0.045177 -0.104433 0.081149 + 66 H 0.485107 0.485107 -0.115212 0.073325 -0.005594 + 67 C 2.999038 2.999038 -0.043698 0.045026 0.001096 + 68 C 3.019911 3.019911 -0.023786 -0.036794 -0.030393 + 69 C 3.022224 3.022224 -0.023288 0.021788 -0.004654 + 70 C 3.001021 3.001021 0.000496 0.003252 -0.027820 + 71 H 0.480285 0.480285 -0.116485 -0.077251 -0.001278 + 72 C 3.016531 3.016531 0.048808 -0.007691 -0.019117 + 73 H 0.490132 0.490132 0.012745 0.094905 0.015937 + 74 C 3.001558 3.001558 0.001105 0.000170 -0.026603 + 75 H 0.482846 0.482846 0.097046 0.057157 0.004908 + 76 N 3.497753 3.497753 0.019294 0.036558 -0.043230 + 77 C 2.983044 2.983044 -0.030675 0.020534 -0.084310 + 78 C 2.988052 2.988052 -0.021337 0.077135 -0.080940 + 79 C 3.032727 3.032727 -0.009646 -0.068344 0.041401 + 80 C 3.043133 3.043133 0.002788 -0.007781 0.077574 + 81 H 0.478890 0.478890 0.027184 0.035586 0.147644 + 82 C 3.042014 3.042014 0.015694 -0.005811 0.006323 + 83 H 0.479115 0.479115 0.044208 0.033238 0.133967 + 84 H 0.484803 0.484803 0.066126 0.088007 -0.070296 + 85 H 0.490408 0.490408 -0.078081 0.059437 0.009037 + 86 C 2.905419 2.905419 0.004319 -0.054974 -0.055994 + 87 O 4.055611 4.055611 0.012102 -0.045541 0.132710 + 88 C 2.981045 2.981045 -0.013269 0.025435 -0.044020 + 89 H 0.482312 0.482312 0.135818 0.000423 0.036708 + 90 H 0.484741 0.484741 -0.054738 -0.068224 0.096542 + 91 C 3.041818 3.041818 0.020897 -0.003525 0.036608 + 92 H 0.481955 0.481955 0.051370 -0.122554 0.041865 + 93 H 0.489254 0.489254 -0.100788 -0.025073 -0.021744 + 94 H 0.486475 0.486475 0.081460 0.030615 -0.093137 + 95 O 4.153683 4.153683 -0.025471 0.007225 -0.166581 + 96 C 3.000454 3.000454 0.003371 0.061633 0.006053 + 97 C 3.008260 3.008260 -0.035191 -0.016429 -0.002640 + 98 C 3.015591 3.015591 0.004105 0.048550 -0.002476 + 99 C 2.994922 2.994922 -0.006694 0.004248 -0.007198 + 100 H 0.483913 0.483913 -0.069931 0.003943 0.083789 + 101 C 3.016413 3.016413 0.005979 -0.016053 -0.046957 + 102 H 0.480120 0.480120 0.104577 0.093493 -0.024425 + 103 C 3.011294 3.011294 -0.020071 0.034421 0.020463 + 104 C 2.997372 2.997372 -0.011957 0.007513 -0.005502 + 105 H 0.478917 0.478917 0.100658 -0.004190 -0.109970 + 106 C 3.017928 3.017928 -0.029133 -0.038120 -0.021756 + 107 H 0.482211 0.482211 -0.083569 0.007225 0.081126 + 108 C 3.017731 3.017731 0.017562 0.031347 -0.039670 + 109 C 3.017348 3.017348 -0.034023 -0.035348 -0.028442 + 110 H 0.478257 0.478257 -0.096809 -0.115081 0.020189 + 111 H 0.479032 0.479032 0.095388 -0.010435 -0.114772 + 112 H 0.478549 0.478549 -0.002496 -0.122298 -0.091854 + 113 C 2.982684 2.982684 0.016327 0.021283 0.058112 + 114 H 0.485005 0.485005 -0.012132 -0.072725 -0.090662 + 115 S 8.127739 8.127739 0.003939 -0.081652 -0.000310 + 116 C 2.976897 2.976897 0.000418 0.049617 0.071435 + 117 H 0.491162 0.491162 0.070017 -0.054791 -0.038589 + 118 O 4.096505 4.096505 -0.105793 -0.021893 -0.087179 + 119 C 3.031956 3.031956 -0.022251 -0.053447 -0.048557 + 120 H 0.490974 0.490974 -0.045834 0.071422 0.070064 + 121 C 2.927078 2.927078 0.046587 -0.051782 -0.031503 + 122 C 3.034131 3.034131 -0.007502 0.006270 -0.004590 + 123 H 0.470050 0.470050 0.075893 0.053311 -0.120771 + 124 H 0.479404 0.479404 0.067829 -0.060301 0.033076 + 125 H 0.480084 0.480084 -0.066874 -0.085091 -0.063946 + 126 C 3.060022 3.060022 -0.057412 -0.034519 -0.051699 + 127 H 0.501878 0.501878 0.093806 0.010647 -0.045810 + 128 H 0.494429 0.494429 0.095320 0.076043 -0.009455 + 129 H 0.488478 0.488478 -0.004732 0.025103 0.092804 + 130 H 0.451167 0.451167 -0.037038 0.020232 0.023284 + 131 C 3.017148 3.017148 0.017101 0.038669 -0.024169 + 132 C 3.019081 3.019081 0.024778 -0.044376 -0.022754 + 133 H 0.485024 0.485024 0.094541 0.051324 0.002345 + 134 H 0.479401 0.479401 0.120638 -0.084578 -0.004590 + 135 C 3.020003 3.020003 -0.048840 0.003737 -0.012024 + 136 C 3.020067 3.020067 0.025677 -0.047959 -0.016728 + 137 H 0.479564 0.479564 -0.129379 -0.073182 -0.001685 + 138 H 0.479132 0.479132 -0.003148 -0.152469 -0.009484 + Tot 258.999956 258.999956 -0.446533 -0.103202 -0.422001 + + Dip from Atomic Chgs -1.159155 1.148065 -1.368345 + Total Dipole -1.605688 1.044863 -1.790346 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.046647 0.000000 -0.040119 -0.029954 0.004548 -0.101425 + 2 C -0.060664 0.000000 -0.022587 -0.019602 -0.030934 -0.110618 + 3 C 0.059113 0.000000 0.046050 0.040034 -0.099376 0.077370 + 4 C -0.021119 0.000000 0.035867 0.043988 -0.008732 -0.026965 + 5 C -0.041230 0.000000 0.006629 0.020997 0.025484 -0.094378 + 6 C -0.052172 0.000000 -0.022463 -0.004410 0.042009 -0.107758 + 7 H 0.039488 0.000000 -0.119806 -0.093264 0.011624 0.094719 + 8 H 0.040534 0.000000 -0.074926 -0.054948 -0.121903 0.098901 + 9 H 0.025206 0.000000 0.046200 0.029888 0.084997 0.090963 + 10 H 0.036067 0.000000 -0.053702 -0.038045 0.130605 0.091696 + 11 O -0.151956 0.000000 -0.013284 0.124722 0.136285 -0.236217 + 12 C 0.044547 0.000000 0.005893 -0.043308 0.000451 -0.033550 + 13 H 0.036412 0.000000 -0.119677 0.063362 0.014637 0.099573 + 14 H 0.047998 0.000000 -0.000344 0.014222 -0.151857 0.110995 + 15 Cl -0.224289 0.000000 0.051729 -0.365793 0.377545 -0.259008 + 16 C 0.114437 0.000000 -0.010054 -0.028067 -0.087391 0.260436 + 17 N -0.066130 0.000000 -0.042421 0.013592 0.006959 -0.421247 + 18 H 0.106498 0.000000 -0.009520 0.014134 -0.122347 0.302235 + 19 N -0.071711 0.000000 0.021489 0.066341 -0.012578 -0.424982 + 20 H 0.094915 0.000000 -0.030466 0.007936 -0.098711 0.291971 + 21 C 0.032792 0.000000 -0.015730 -0.033332 -0.039443 0.027755 + 22 C -0.043973 0.000000 0.037846 0.014124 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0.008205 0.007220 + 113 C 0.064623 0.140239 + 115 S -0.255478 -0.272374 + 116 C 0.063880 0.113061 + 118 O -0.095343 -0.113412 + 119 C -0.045860 -0.010907 + 121 C 0.145844 0.116527 + 122 C 0.072664 0.095332 + 126 C -0.089613 -0.048058 + 131 C -0.004345 0.005383 + 132 C 0.003036 0.002801 + 135 C 0.000867 0.003998 + 136 C 0.001601 0.001551 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.537584926415E-02 + EQQ+QD+DD= 0.537584926415E-02 + + Leave Link 601 at Wed Oct 6 22:10:48 2021, MaxMem= 4294967296 cpu: 294.1 elap: 19.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 232 + Leave Link 701 at Wed Oct 6 22:11:12 2021, MaxMem= 4294967296 cpu: 378.7 elap: 24.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 22:11:12 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 22:15:28 2021, MaxMem= 4294967296 cpu: 4053.0 elap: 256.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.60626200D+00 1.04479407D+00-1.79143241D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000923397 -0.001256170 -0.000704504 + 2 6 0.000226688 -0.000136516 0.000648138 + 3 6 0.003498612 -0.000966129 -0.006785199 + 4 6 -0.012675565 -0.012646829 -0.008841829 + 5 6 -0.002577084 -0.000792531 0.005540561 + 6 6 0.002036495 -0.000060071 -0.000658085 + 7 1 0.000222665 -0.000255362 0.000001678 + 8 1 0.000386258 -0.000387542 0.000259778 + 9 1 -0.000639202 0.000505693 0.000506209 + 10 1 0.000806076 -0.000449038 -0.000380721 + 11 8 0.008343572 -0.001769844 0.010990631 + 12 6 -0.029237981 -0.014661679 -0.039254096 + 13 1 -0.001664468 0.001906496 -0.002034003 + 14 1 -0.010871202 0.004899076 -0.004456881 + 15 17 0.042418261 0.252105252 0.106889330 + 16 6 -0.001901453 -0.000088062 -0.004582266 + 17 7 0.000131774 0.005308706 0.009008176 + 18 1 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-0.004858130 0.004283648 + 130 1 -0.009980736 -0.004487744 0.013752272 + 131 6 0.000016664 -0.000014628 -0.000067001 + 132 6 0.000061941 0.000077845 -0.000095193 + 133 1 0.000004991 -0.000022046 0.000070518 + 134 1 0.000001134 0.000006165 0.000051425 + 135 6 0.000029665 0.000018977 -0.000149843 + 136 6 0.000035851 0.000077322 -0.000114170 + 137 1 -0.000034757 0.000067313 0.000129636 + 138 1 0.000015332 0.000016167 0.000060292 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.252105252 RMS 0.018820276 + Leave Link 716 at Wed Oct 6 22:15:29 2021, MaxMem= 4294967296 cpu: 2.4 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.157267244 RMS 0.012436190 + Search for a local minimum. + Step number 1 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11929D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00230 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00299 0.00339 0.00372 0.00373 0.00386 + Eigenvalues --- 0.00400 0.00496 0.00604 0.00636 0.00695 + Eigenvalues --- 0.00706 0.00791 0.00791 0.00847 0.00856 + Eigenvalues --- 0.00989 0.01010 0.01044 0.01083 0.01124 + Eigenvalues --- 0.01140 0.01256 0.01382 0.01424 0.01425 + Eigenvalues --- 0.01489 0.01599 0.01632 0.01640 0.01661 + Eigenvalues --- 0.01751 0.01770 0.01777 0.01782 0.01792 + Eigenvalues --- 0.01801 0.01801 0.01818 0.01827 0.01906 + Eigenvalues --- 0.01921 0.01976 0.01979 0.01997 0.02001 + Eigenvalues --- 0.02003 0.02012 0.02013 0.02046 0.02063 + Eigenvalues --- 0.02066 0.02082 0.02103 0.02117 0.02123 + Eigenvalues --- 0.02124 0.02126 0.02135 0.02137 0.02149 + Eigenvalues --- 0.02149 0.02155 0.02156 0.02161 0.02164 + Eigenvalues --- 0.02164 0.02171 0.02178 0.02178 0.02189 + Eigenvalues --- 0.02218 0.02227 0.02253 0.02263 0.02271 + Eigenvalues --- 0.02274 0.02275 0.02309 0.02314 0.02499 + Eigenvalues --- 0.02597 0.02685 0.02731 0.03084 0.03106 + Eigenvalues --- 0.03496 0.03584 0.03676 0.03720 0.03782 + Eigenvalues --- 0.03988 0.04267 0.04382 0.04388 0.04411 + Eigenvalues --- 0.04430 0.04551 0.04583 0.04641 0.04717 + Eigenvalues --- 0.04741 0.04866 0.05001 0.05133 0.05134 + Eigenvalues --- 0.05162 0.05301 0.05304 0.05318 0.05343 + Eigenvalues --- 0.05368 0.05386 0.05452 0.05477 0.05590 + Eigenvalues --- 0.05595 0.05596 0.05637 0.05644 0.05666 + Eigenvalues --- 0.05672 0.05697 0.05742 0.05773 0.05798 + Eigenvalues --- 0.05873 0.05951 0.06092 0.06112 0.06234 + Eigenvalues --- 0.06380 0.06537 0.06628 0.06676 0.06846 + Eigenvalues --- 0.06878 0.06987 0.07019 0.07159 0.07506 + Eigenvalues --- 0.07579 0.07910 0.07922 0.07932 0.08112 + Eigenvalues --- 0.08228 0.08457 0.08596 0.08907 0.09441 + Eigenvalues --- 0.09504 0.09965 0.10509 0.10612 0.10813 + Eigenvalues --- 0.11217 0.11373 0.11780 0.11997 0.12904 + Eigenvalues --- 0.13155 0.13237 0.13290 0.13543 0.14116 + Eigenvalues --- 0.14562 0.14657 0.14770 0.15667 0.15715 + Eigenvalues --- 0.15985 0.15986 0.15988 0.15991 0.15994 + Eigenvalues --- 0.15994 0.15995 0.15996 0.15996 0.15998 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.17061 0.17154 0.17649 + Eigenvalues --- 0.17658 0.17705 0.18075 0.18359 0.19649 + Eigenvalues --- 0.20168 0.21324 0.21404 0.21900 0.21998 + Eigenvalues --- 0.21999 0.22000 0.22085 0.22283 0.22284 + Eigenvalues --- 0.22465 0.22596 0.22677 0.22681 0.22980 + Eigenvalues --- 0.23424 0.23501 0.23736 0.23982 0.24338 + Eigenvalues --- 0.24357 0.24544 0.24671 0.24691 0.24732 + Eigenvalues --- 0.24734 0.24823 0.24834 0.24983 0.24988 + Eigenvalues --- 0.24990 0.24992 0.24994 0.24997 0.24997 + Eigenvalues --- 0.25000 0.25000 0.25000 0.25554 0.26448 + Eigenvalues --- 0.26784 0.27419 0.27608 0.28255 0.28547 + Eigenvalues --- 0.28653 0.28713 0.28766 0.29057 0.29214 + Eigenvalues --- 0.29341 0.29444 0.29451 0.29453 0.29868 + Eigenvalues --- 0.31128 0.31759 0.32890 0.33100 0.33521 + Eigenvalues --- 0.33528 0.33606 0.33665 0.33689 0.33739 + Eigenvalues --- 0.33853 0.33868 0.33876 0.33881 0.33895 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33930 0.33949 + Eigenvalues --- 0.33953 0.34006 0.34008 0.34012 0.34022 + Eigenvalues --- 0.34033 0.34055 0.34070 0.34075 0.34096 + Eigenvalues --- 0.34104 0.34108 0.34118 0.34137 0.34141 + Eigenvalues --- 0.34151 0.34153 0.34208 0.34209 0.34210 + Eigenvalues --- 0.34242 0.34254 0.34345 0.34391 0.34477 + Eigenvalues --- 0.34508 0.34556 0.34578 0.34603 0.34633 + Eigenvalues --- 0.34690 0.34876 0.34888 0.34895 0.34900 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35008 0.35010 + Eigenvalues --- 0.35015 0.35025 0.35029 0.35031 0.35064 + Eigenvalues --- 0.35091 0.35118 0.35158 0.35207 0.35214 + Eigenvalues --- 0.35482 0.35498 0.35509 0.35570 0.35590 + Eigenvalues --- 0.36484 0.36592 0.36599 0.36665 0.36768 + Eigenvalues --- 0.38378 0.38940 0.39188 0.39557 0.39806 + Eigenvalues --- 0.39865 0.40327 0.40436 0.40893 0.40931 + Eigenvalues --- 0.41691 0.41827 0.41972 0.42066 0.42077 + Eigenvalues --- 0.42312 0.42566 0.42775 0.42799 0.42968 + Eigenvalues --- 0.43028 0.44603 0.44669 0.44775 0.45921 + Eigenvalues --- 0.46525 0.46934 0.46982 0.47565 0.47836 + Eigenvalues --- 0.47848 0.48041 0.48403 0.49036 0.49099 + Eigenvalues --- 0.49134 0.49495 0.49674 0.53725 0.53789 + Eigenvalues --- 0.54314 0.57435 0.61571 0.83232 0.95236 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.85074272D-01 EMin= 2.30000000D-03 + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.436 + Iteration 1 RMS(Cart)= 0.13541649 RMS(Int)= 0.00965772 + Iteration 2 RMS(Cart)= 0.13057397 RMS(Int)= 0.00680475 + Iteration 3 RMS(Cart)= 0.14286485 RMS(Int)= 0.00412878 + Iteration 4 RMS(Cart)= 0.14719647 RMS(Int)= 0.00178187 + Iteration 5 RMS(Cart)= 0.00473975 RMS(Int)= 0.00012204 + Iteration 6 RMS(Cart)= 0.00000554 RMS(Int)= 0.00012202 + Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012202 + Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00001343 + Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00001492 + Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00001630 + Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001702 + Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001736 + ITry= 1 IFail=0 DXMaxC= 3.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63371 -0.00010 0.00000 0.00006 0.00007 2.63378 + R2 2.63943 -0.00025 0.00000 0.00026 0.00025 2.63968 + R3 2.05651 0.00034 0.00000 0.00023 0.00023 2.05674 + R4 2.63413 0.00175 0.00000 0.00073 0.00073 2.63486 + R5 2.05483 0.00049 0.00000 0.00033 0.00033 2.05516 + R6 2.65245 -0.00496 0.00000 -0.00473 -0.00471 2.64774 + R7 2.58917 0.00048 0.00000 -0.00198 -0.00188 2.58729 + R8 2.64757 -0.00308 0.00000 -0.00192 -0.00193 2.64564 + R9 2.86402 -0.00031 0.00000 0.00096 0.00087 2.86489 + R10 2.62882 0.00330 0.00000 0.00219 0.00218 2.63099 + R11 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 + R12 2.05571 0.00075 0.00000 0.00051 0.00051 2.05622 + R13 2.72976 0.00210 0.00000 -0.00036 -0.00035 2.72941 + R14 2.07274 -0.00015 0.00000 -0.00010 -0.00010 2.07264 + R15 2.06675 -0.00162 0.00000 -0.00112 -0.00112 2.06563 + R16 3.08586 -0.04043 0.00000 -0.03344 -0.03342 3.05245 + R17 3.89919 0.15727 0.00000 0.14234 0.14298 4.04217 + R18 3.96842 0.05615 0.00000 0.00000 -0.00001 3.96841 + R19 3.94595 0.09827 0.00000 0.07506 0.07513 4.02109 + R20 3.96843 0.01823 0.00000 0.00000 0.00000 3.96842 + R21 2.56225 0.00855 0.00000 0.00452 0.00452 2.56677 + R22 2.56283 0.00491 0.00000 0.00260 0.00260 2.56544 + R23 3.21759 -0.00413 0.00000 -0.00280 -0.00280 3.21479 + R24 1.94335 -0.01066 0.00000 -0.00649 -0.00649 1.93686 + R25 2.73819 0.00474 0.00000 0.00309 0.00309 2.74128 + R26 1.94410 -0.00586 0.00000 -0.00357 -0.00357 1.94052 + R27 2.76631 0.00359 0.00000 0.00241 0.00241 2.76872 + R28 2.91238 -0.00082 0.00000 -0.00034 -0.00035 2.91203 + R29 2.06181 -0.00015 0.00000 -0.00010 -0.00010 2.06171 + R30 2.92476 0.00898 0.00000 0.00699 0.00699 2.93175 + R31 2.88131 -0.00038 0.00000 -0.00057 -0.00058 2.88072 + R32 2.07859 0.00144 0.00000 0.00101 0.00101 2.07960 + R33 2.07293 0.00073 0.00000 0.00051 0.00051 2.07344 + R34 2.88191 0.00090 0.00000 0.00034 0.00034 2.88226 + R35 2.07410 -0.00028 0.00000 -0.00020 -0.00020 2.07390 + R36 2.07155 -0.00001 0.00000 -0.00001 -0.00001 2.07154 + R37 2.91271 0.00017 0.00000 0.00037 0.00038 2.91309 + R38 2.88551 -0.00079 0.00000 -0.00052 -0.00052 2.88499 + R39 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 + R40 2.08134 -0.00029 0.00000 -0.00020 -0.00020 2.08114 + R41 2.07484 -0.00016 0.00000 -0.00011 -0.00011 2.07473 + R42 2.08146 -0.00006 0.00000 -0.00004 -0.00004 2.08142 + R43 2.06365 0.00003 0.00000 0.00002 0.00002 2.06367 + R44 2.89067 -0.00874 0.00000 -0.00657 -0.00657 2.88410 + R45 2.95662 -0.00058 0.00000 -0.00046 -0.00046 2.95617 + R46 2.36218 -0.01233 0.00000 -0.00481 -0.00481 2.35738 + R47 2.53030 0.00232 0.00000 0.00117 0.00117 2.53147 + R48 2.90493 -0.00035 0.00000 -0.00027 -0.00027 2.90466 + R49 2.90606 0.00048 0.00000 0.00036 0.00036 2.90642 + R50 2.90732 0.00044 0.00000 0.00034 0.00034 2.90765 + R51 2.07320 -0.00039 0.00000 -0.00027 -0.00027 2.07293 + R52 2.07450 -0.00011 0.00000 -0.00007 -0.00007 2.07443 + R53 2.07317 -0.00002 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 22:15:33 2021, MaxMem= 4294967296 cpu: 65.1 elap: 4.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 5.38D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.909039 -4.758342 -0.932521 + 2 6 0 -4.327298 -4.042221 -2.052667 + 3 6 0 -3.693367 -2.844345 -2.380264 + 4 6 0 -2.649822 -2.343779 -1.590586 + 5 6 0 -2.259913 -3.059670 -0.452385 + 6 6 0 -2.881822 -4.261936 -0.126531 + 7 1 0 -4.396816 -5.698483 -0.681971 + 8 1 0 -5.142710 -4.390429 -2.682438 + 9 1 0 -1.453781 -2.674736 0.161737 + 10 1 0 -2.558274 -4.814732 0.753075 + 11 8 0 -4.125343 -2.142333 -3.473472 + 12 6 0 -4.389982 -0.759931 -3.149351 + 13 1 0 -5.076724 -0.731114 -2.294653 + 14 1 0 -4.899729 -0.356226 -4.027991 + 15 17 0 -3.109874 2.004819 -2.920448 + 16 6 0 -0.904416 2.799784 0.515232 + 17 7 0 -2.147786 2.310789 0.270639 + 18 1 0 -2.490286 2.384812 -0.692541 + 19 7 0 -0.148996 3.038292 -0.587243 + 20 1 0 -0.657994 2.939619 -1.473623 + 21 6 0 0.945922 4.008874 -0.663197 + 22 6 0 0.557219 4.993566 -1.782978 + 23 1 0 0.984400 4.534307 0.292180 + 24 6 0 3.397006 4.310107 -1.467463 + 25 6 0 1.667561 5.959868 -2.179513 + 26 1 0 0.260252 4.412197 -2.668907 + 27 1 0 -0.343941 5.530910 -1.461960 + 28 6 0 2.907470 5.184272 -2.617464 + 29 1 0 4.267663 3.710994 -1.763161 + 30 1 0 3.740747 4.961580 -0.655608 + 31 1 0 1.309104 6.615251 -2.983929 + 32 1 0 1.925602 6.612936 -1.331129 + 33 1 0 3.710071 5.865308 -2.929570 + 34 1 0 2.663371 4.560968 -3.492152 + 35 6 0 -3.078462 2.005508 1.340662 + 36 1 0 -2.927819 2.740888 2.133812 + 37 6 0 -2.735980 0.604109 1.838737 + 38 6 0 -4.574427 2.122497 0.898455 + 39 6 0 -5.466046 1.743572 2.091791 + 40 1 0 -5.342753 0.692276 2.379658 + 41 1 0 -5.252378 2.369199 2.968131 + 42 1 0 -6.519906 1.892984 1.826065 + 43 6 0 -4.914155 1.215705 -0.296449 + 44 1 0 -4.372102 1.517402 -1.201082 + 45 1 0 -4.690297 0.165095 -0.085249 + 46 1 0 -5.985159 1.305316 -0.521938 + 47 6 0 -4.837652 3.591241 0.522970 + 48 1 0 -4.605907 4.260011 1.362561 + 49 1 0 -4.242531 3.902593 -0.343053 + 50 1 0 -5.896230 3.724064 0.264530 + 51 8 0 -2.636550 -0.278379 0.962661 + 52 6 0 -2.335900 -1.067016 3.611131 + 53 6 0 -2.561617 1.308674 4.247740 + 54 6 0 -2.119151 -0.864688 5.138759 + 55 6 0 -1.719517 0.600157 5.302845 + 56 1 0 -3.579919 1.500868 4.612228 + 57 1 0 -2.110134 2.242865 3.906593 + 58 1 0 -3.065876 -1.054296 5.661811 + 59 1 0 -1.376284 -1.568509 5.525735 + 60 1 0 -1.913594 0.984167 6.310103 + 61 1 0 -0.653867 0.744469 5.088562 + 62 7 0 -2.597428 0.332409 3.143155 + 63 6 0 -3.573221 -1.932788 3.351670 + 64 1 0 -3.720498 -2.106777 2.282771 + 65 1 0 -3.482369 -2.896651 3.865110 + 66 1 0 -4.456754 -1.424939 3.755659 + 67 6 0 -1.064788 -1.611612 2.956833 + 68 6 0 -0.926863 -2.952232 2.669209 + 69 6 0 0.019525 -0.737155 2.667815 + 70 6 0 0.249761 -3.467874 2.063824 + 71 1 0 -1.732704 -3.651580 2.876796 + 72 6 0 1.186617 -1.207204 2.118463 + 73 1 0 -0.080851 0.330295 2.843419 + 74 6 0 1.338320 -2.581323 1.791857 + 75 1 0 1.998485 -0.513196 1.904601 + 76 7 0 2.874880 2.647032 0.247700 + 77 6 0 3.417933 1.373639 0.227973 + 78 6 0 3.207211 3.267561 1.461765 + 79 6 0 4.083531 1.180982 1.441598 + 80 6 0 3.930164 2.371120 2.205719 + 81 1 0 4.338570 2.546869 3.193668 + 82 6 0 2.815845 4.649267 1.871354 + 83 1 0 3.348260 4.893550 2.796820 + 84 1 0 3.075744 5.413390 1.130121 + 85 1 0 1.740307 4.716303 2.072903 + 86 6 0 4.940740 0.068249 1.851006 + 87 8 0 5.187110 -0.801413 0.844048 + 88 6 0 6.054243 -1.923440 1.110732 + 89 1 0 7.081506 -1.552046 1.218347 + 90 1 0 5.768814 -2.384835 2.063131 + 91 6 0 5.908589 -2.872861 -0.057242 + 92 1 0 6.566118 -3.740079 0.081015 + 93 1 0 4.874701 -3.225042 -0.146830 + 94 1 0 6.177399 -2.376371 -0.997381 + 95 8 0 5.412827 -0.066079 2.968330 + 96 6 0 3.311369 0.373554 -0.851942 + 97 6 0 2.679599 -0.823738 -0.580232 + 98 6 0 4.003153 0.525281 -2.084801 + 99 6 0 2.763345 -1.920627 -1.468516 + 100 1 0 2.139489 -0.950202 0.351227 + 101 6 0 4.066592 -0.508055 -2.989731 + 102 1 0 4.520036 1.458926 -2.294941 + 103 6 0 2.205049 -3.187680 -1.145288 + 104 6 0 3.467632 -1.764387 -2.704572 + 105 1 0 4.608677 -0.382821 -3.925920 + 106 6 0 2.318253 -4.246763 -2.017299 + 107 1 0 1.704314 -3.309703 -0.187141 + 108 6 0 3.557138 -2.874068 -3.586821 + 109 6 0 2.992899 -4.086179 -3.252685 + 110 1 0 1.889623 -5.212814 -1.757662 + 111 1 0 4.088552 -2.755002 -4.530181 + 112 1 0 3.071633 -4.929786 -3.936044 + 113 6 0 2.321969 3.344283 -0.930964 + 114 1 0 2.153173 2.572367 -1.688892 + 115 16 0 -0.341486 3.067207 2.098156 + 116 6 0 -1.901149 -1.112391 -2.061260 + 117 1 0 -1.262138 -1.358411 -2.912052 + 118 8 0 -1.233181 -0.407723 -1.144832 + 119 6 0 -2.971318 -0.119985 -2.716904 + 120 1 0 -3.074441 0.538819 -1.868873 + 121 6 0 -2.106328 0.348343 -3.732210 + 122 6 0 -2.080672 -0.304229 -5.063967 + 123 1 0 -2.300379 0.460115 -5.824474 + 124 1 0 -1.059856 -0.650307 -5.277631 + 125 1 0 -2.780343 -1.136428 -5.160465 + 126 6 0 -1.139231 1.439857 -3.490713 + 127 1 0 -0.377150 1.526176 -4.277636 + 128 1 0 -1.197545 2.520375 -3.618444 + 129 1 0 -0.650905 1.311301 -2.516068 + 130 1 0 -1.725985 -0.361256 -0.261933 + 131 6 0 2.511869 -3.099081 1.186329 + 132 6 0 2.599030 -4.427505 0.837887 + 133 1 0 3.336084 -2.422093 0.991390 + 134 1 0 3.501043 -4.809691 0.364148 + 135 6 0 0.368683 -4.833910 1.692034 + 136 6 0 1.514040 -5.302161 1.087162 + 137 1 0 -0.465999 -5.506087 1.887297 + 138 1 0 1.590359 -6.349772 0.801536 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0393016 0.0335740 0.0295744 + Leave Link 202 at Wed Oct 6 22:15:33 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13281.3265977231 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4104240131 Hartrees. + Nuclear repulsion after empirical dispersion term = 13280.9161737100 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7284 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 616 + GePol: Fraction of low-weight points (<1% of avg) = 8.46% + GePol: Cavity surface area = 909.996 Ang**2 + GePol: Cavity volume = 1261.802 Ang**3 + Leave Link 301 at Wed Oct 6 22:15:34 2021, MaxMem= 4294967296 cpu: 3.2 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.32D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1201 1201 1201 1201 1201 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 22:15:42 2021, MaxMem= 4294967296 cpu: 131.9 elap: 8.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 22:15:43 2021, MaxMem= 4294967296 cpu: 10.5 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.982025 -0.083692 -0.142009 -0.091951 Ang= -21.76 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.74277150932 + Leave Link 401 at Wed Oct 6 22:16:00 2021, MaxMem= 4294967296 cpu: 262.1 elap: 16.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159169968. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.47D-14 for 911. + Iteration 1 A*A^-1 deviation from orthogonality is 5.67D-15 for 4575 1818. + Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 911. + Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1769 127. + E= -3704.05187288592 + DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.05187288592 IErMin= 1 ErrMin= 1.20D-02 + ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-01 BMatP= 4.63D-01 + IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=2.11D-03 MaxDP=1.09D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.11D-03 CP: 1.00D+00 + E= -3703.22276868910 Delta-E= 0.829104196822 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.55D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.05187288592 IErMin= 1 ErrMin= 1.20D-02 + ErrMax= 1.55D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+00 BMatP= 4.63D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D+00 0.231D+00 + Coeff: 0.769D+00 0.231D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.26D-03 MaxDP=7.54D-02 DE= 8.29D-01 OVMax= 1.90D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.14D-03 CP: 9.88D-01 2.58D-01 + E= -3704.71548857701 Delta-E= -1.492719887912 Rises=F Damp=F + DIIS: error= 7.80D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3704.71548857701 IErMin= 3 ErrMin= 7.80D-03 + ErrMax= 7.80D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-01 BMatP= 4.63D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.950D-02 0.215D+00 0.775D+00 + Coeff: 0.950D-02 0.215D+00 0.775D+00 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=4.50D-04 MaxDP=5.10D-02 DE=-1.49D+00 OVMax= 5.28D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.57D-04 CP: 9.87D-01 3.47D-01 8.25D-01 + E= -3704.81655611906 Delta-E= -0.101067542048 Rises=F Damp=F + DIIS: error= 6.00D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3704.81655611906 IErMin= 4 ErrMin= 6.00D-03 + ErrMax= 6.00D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-02 BMatP= 1.35D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-01 0.108D+00 0.466D+00 0.444D+00 + Coeff: -0.181D-01 0.108D+00 0.466D+00 0.444D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.12D-04 MaxDP=2.73D-02 DE=-1.01D-01 OVMax= 3.45D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.30D-04 CP: 9.89D-01 3.51D-01 8.65D-01 5.50D-01 + E= -3704.84350272785 Delta-E= -0.026946608785 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.84350272785 IErMin= 5 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-03 BMatP= 3.31D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.887D-02 0.277D-01 0.149D+00 0.263D+00 0.570D+00 + Coeff: -0.887D-02 0.277D-01 0.149D+00 0.263D+00 0.570D+00 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=6.40D-05 MaxDP=7.42D-03 DE=-2.69D-02 OVMax= 1.21D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.81D-05 CP: 9.88D-01 3.52D-01 8.64D-01 6.10D-01 6.42D-01 + E= -3704.84596359091 Delta-E= -0.002460863067 Rises=F Damp=F + DIIS: error= 4.54D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3704.84596359091 IErMin= 6 ErrMin= 4.54D-04 + ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.18D-04 BMatP= 3.07D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-02 0.557D-02 0.414D-01 0.114D+00 0.343D+00 0.499D+00 + Coeff: -0.305D-02 0.557D-02 0.414D-01 0.114D+00 0.343D+00 0.499D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=2.27D-05 MaxDP=2.35D-03 DE=-2.46D-03 OVMax= 3.77D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.61D-05 CP: 9.88D-01 3.51D-01 8.65D-01 6.14D-01 6.78D-01 + CP: 6.03D-01 + E= -3704.84630981436 Delta-E= -0.000346223449 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3704.84630981436 IErMin= 7 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.36D-05 BMatP= 4.18D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.692D-03-0.615D-04 0.554D-02 0.317D-01 0.120D+00 0.272D+00 + Coeff-Com: 0.572D+00 + Coeff: -0.692D-03-0.615D-04 0.554D-02 0.317D-01 0.120D+00 0.272D+00 + Coeff: 0.572D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=8.17D-06 MaxDP=1.05D-03 DE=-3.46D-04 OVMax= 1.77D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.50D-06 CP: 9.88D-01 3.51D-01 8.65D-01 6.16D-01 6.77D-01 + CP: 6.52D-01 6.59D-01 + E= -3704.84633706579 Delta-E= -0.000027251426 Rises=F Damp=F + DIIS: error= 6.20D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3704.84633706579 IErMin= 8 ErrMin= 6.20D-05 + ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-06 BMatP= 3.36D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-03-0.520D-03-0.336D-03 0.964D-02 0.445D-01 0.125D+00 + Coeff-Com: 0.360D+00 0.462D+00 + Coeff: -0.201D-03-0.520D-03-0.336D-03 0.964D-02 0.445D-01 0.125D+00 + Coeff: 0.360D+00 0.462D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=3.11D-06 MaxDP=2.69D-04 DE=-2.73D-05 OVMax= 6.92D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.58D-06 CP: 9.88D-01 3.51D-01 8.65D-01 6.16D-01 6.82D-01 + CP: 6.52D-01 7.09D-01 5.62D-01 + E= -3704.84634265274 Delta-E= -0.000005586953 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3704.84634265274 IErMin= 9 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-07 BMatP= 5.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.430D-04-0.278D-03-0.710D-03 0.237D-02 0.134D-01 0.435D-01 + Coeff-Com: 0.148D+00 0.259D+00 0.535D+00 + Coeff: -0.430D-04-0.278D-03-0.710D-03 0.237D-02 0.134D-01 0.435D-01 + Coeff: 0.148D+00 0.259D+00 0.535D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=8.64D-07 MaxDP=7.81D-05 DE=-5.59D-06 OVMax= 2.33D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.43D-07 CP: 9.88D-01 3.51D-01 8.65D-01 6.17D-01 6.82D-01 + CP: 6.54D-01 7.06D-01 6.05D-01 6.77D-01 + E= -3704.84634297998 Delta-E= -0.000000327240 Rises=F Damp=F + DIIS: error= 4.45D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3704.84634297998 IErMin=10 ErrMin= 4.45D-06 + ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.46D-08 BMatP= 3.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D-05-0.724D-04-0.403D-03-0.353D-03-0.222D-03 0.317D-02 + Coeff-Com: 0.235D-01 0.679D-01 0.331D+00 0.576D+00 + Coeff: 0.485D-05-0.724D-04-0.403D-03-0.353D-03-0.222D-03 0.317D-02 + Coeff: 0.235D-01 0.679D-01 0.331D+00 0.576D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=3.39D-05 DE=-3.27D-07 OVMax= 6.30D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.36D-07 CP: 9.88D-01 3.51D-01 8.65D-01 6.16D-01 6.83D-01 + CP: 6.55D-01 7.10D-01 6.08D-01 7.75D-01 6.84D-01 + E= -3704.84634304829 Delta-E= -0.000000068314 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3704.84634304829 IErMin=11 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.27D-09 BMatP= 7.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-05-0.170D-04-0.177D-03-0.465D-03-0.161D-02-0.283D-02 + Coeff-Com: -0.165D-02 0.118D-01 0.144D+00 0.345D+00 0.506D+00 + Coeff: 0.854D-05-0.170D-04-0.177D-03-0.465D-03-0.161D-02-0.283D-02 + Coeff: -0.165D-02 0.118D-01 0.144D+00 0.345D+00 0.506D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.35D-05 DE=-6.83D-08 OVMax= 2.48D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 7.91D-08 CP: 9.88D-01 3.51D-01 8.65D-01 6.17D-01 6.82D-01 + CP: 6.55D-01 7.11D-01 6.11D-01 7.82D-01 7.62D-01 + CP: 6.78D-01 + E= -3704.84634305873 Delta-E= -0.000000010437 Rises=F Damp=F + DIIS: error= 3.96D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3704.84634305873 IErMin=12 ErrMin= 3.96D-07 + ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.28D-10 BMatP= 9.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D-05 0.143D-05-0.369D-04-0.188D-03-0.820D-03-0.192D-02 + Coeff-Com: -0.377D-02-0.334D-02 0.333D-01 0.105D+00 0.269D+00 0.603D+00 + Coeff: 0.349D-05 0.143D-05-0.369D-04-0.188D-03-0.820D-03-0.192D-02 + Coeff: -0.377D-02-0.334D-02 0.333D-01 0.105D+00 0.269D+00 0.603D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=4.02D-08 MaxDP=5.50D-06 DE=-1.04D-08 OVMax= 9.66D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 2.67D-08 CP: 9.88D-01 3.51D-01 8.65D-01 6.17D-01 6.82D-01 + CP: 6.55D-01 7.11D-01 6.12D-01 7.89D-01 7.68D-01 + CP: 7.59D-01 7.65D-01 + E= -3704.84634305854 Delta-E= 0.000000000193 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -3704.84634305873 IErMin=13 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 8.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D-05 0.267D-05-0.202D-05-0.592D-04-0.311D-03-0.848D-03 + Coeff-Com: -0.204D-02-0.355D-02 0.347D-02 0.218D-01 0.958D-01 0.350D+00 + Coeff-Com: 0.536D+00 + Coeff: 0.107D-05 0.267D-05-0.202D-05-0.592D-04-0.311D-03-0.848D-03 + Coeff: -0.204D-02-0.355D-02 0.347D-02 0.218D-01 0.958D-01 0.350D+00 + Coeff: 0.536D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=1.66D-06 DE= 1.93D-10 OVMax= 2.66D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 9.75D-09 CP: 9.88D-01 3.51D-01 8.65D-01 6.17D-01 6.82D-01 + CP: 6.55D-01 7.11D-01 6.12D-01 7.91D-01 7.74D-01 + CP: 7.67D-01 8.33D-01 7.85D-01 + E= -3704.84634305914 Delta-E= -0.000000000600 Rises=F Damp=F + DIIS: error= 5.84D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -3704.84634305914 IErMin=14 ErrMin= 5.84D-08 + ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-06 0.119D-05 0.325D-05-0.805D-05-0.644D-04-0.217D-03 + Coeff-Com: -0.570D-03-0.148D-02-0.205D-02-0.139D-02 0.155D-01 0.109D+00 + Coeff-Com: 0.272D+00 0.609D+00 + Coeff: 0.179D-06 0.119D-05 0.325D-05-0.805D-05-0.644D-04-0.217D-03 + Coeff: -0.570D-03-0.148D-02-0.205D-02-0.139D-02 0.155D-01 0.109D+00 + Coeff: 0.272D+00 0.609D+00 + Gap= 0.115 Goal= None Shift= 0.000 + RMSDP=6.06D-09 MaxDP=7.08D-07 DE=-6.00D-10 OVMax= 2.19D-06 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3704.84634306 A.U. after 14 cycles + NFock= 14 Conv=0.61D-08 -V/T= 2.0036 + KE= 3.691597378558D+03 PE=-3.522587643716D+04 EE= 1.454851654183D+04 + Leave Link 502 at Wed Oct 6 22:45:51 2021, MaxMem= 4294967296 cpu: 28206.6 elap: 1791.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 221 + Leave Link 701 at Wed Oct 6 22:46:12 2021, MaxMem= 4294967296 cpu: 333.0 elap: 21.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 22:46:12 2021, MaxMem= 4294967296 cpu: 0.2 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 22:50:12 2021, MaxMem= 4294967296 cpu: 3785.4 elap: 240.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.80681680D+00 7.38471279D-01-1.36865759D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000139100 -0.000858577 -0.000787615 + 2 6 0.000279311 0.000055806 0.000908232 + 3 6 0.001524129 -0.003736033 -0.007302781 + 4 6 -0.014120666 -0.010165048 -0.005548631 + 5 6 -0.001084911 -0.000098413 0.005027521 + 6 6 0.001320814 0.000219540 -0.001219283 + 7 1 0.000081747 -0.000156814 -0.000024519 + 8 1 0.000246825 -0.000370422 0.000152248 + 9 1 -0.000254306 0.000378461 0.000159488 + 10 1 0.000633065 -0.000065314 0.000548826 + 11 8 0.008422766 0.001055554 0.007808347 + 12 6 -0.034508322 -0.009399564 -0.021434884 + 13 1 -0.002253322 0.002448844 -0.000539704 + 14 1 -0.008564355 0.006190998 -0.001970644 + 15 17 0.093057910 0.188507153 0.064272948 + 16 6 0.004083506 -0.000494101 -0.004928678 + 17 7 -0.006033910 0.011129542 0.004228749 + 18 1 0.001913770 -0.004545811 -0.005675465 + 19 7 0.003893354 0.000446785 0.007035558 + 20 1 -0.003297386 -0.001667842 -0.009010976 + 21 6 -0.002601857 0.001177875 0.002208517 + 22 6 -0.000272991 0.001293118 -0.001968152 + 23 1 0.001281951 0.000097006 0.002121284 + 24 6 -0.000434531 0.000444404 0.000131457 + 25 6 -0.000584940 0.000712309 0.001440635 + 26 1 -0.001412740 -0.000872976 0.001221017 + 27 1 0.000054048 0.000505681 -0.000632200 + 28 6 0.000238332 -0.000666118 -0.000193270 + 29 1 0.000316870 0.000003140 0.000156299 + 30 1 -0.000155421 -0.000328032 0.000261879 + 31 1 -0.000088101 0.000160763 -0.000076386 + 32 1 0.000681689 -0.000055755 0.000301537 + 33 1 0.000225001 0.000019130 -0.000025875 + 34 1 0.000062632 -0.000003021 0.000003185 + 35 6 0.003841718 0.001995694 -0.004709528 + 36 1 -0.000533878 0.000442855 -0.000154198 + 37 6 0.001815221 -0.001582141 0.007143695 + 38 6 -0.000955995 -0.001855489 0.001860939 + 39 6 -0.000760706 0.000503751 -0.000884732 + 40 1 -0.000289204 -0.000004649 0.000097666 + 41 1 0.000009168 0.000012112 -0.000530196 + 42 1 -0.000133727 -0.000056850 0.000089355 + 43 6 0.003058238 0.001090519 -0.003763836 + 44 1 0.008547114 0.001284513 -0.004902877 + 45 1 0.000754547 0.001144272 -0.000679232 + 46 1 0.000194142 0.000259343 0.000294921 + 47 6 0.000811823 -0.001007484 -0.000438977 + 48 1 -0.000390871 0.000204366 0.000318058 + 49 1 -0.000377638 0.000502464 0.000055122 + 50 1 -0.000339420 0.000080810 0.000233951 + 51 8 0.005530150 -0.006464626 -0.013773117 + 52 6 0.000146113 -0.000237803 0.000565708 + 53 6 0.000682345 0.000447136 0.000670078 + 54 6 -0.000051673 0.000070386 -0.000040380 + 55 6 0.000049914 0.000069942 0.000104482 + 56 1 0.000328905 -0.000074934 0.000062651 + 57 1 0.000340470 0.000050792 0.000479533 + 58 1 -0.000016746 -0.000017958 0.000047766 + 59 1 0.000001304 -0.000001102 -0.000024935 + 60 1 -0.000010163 0.000009114 -0.000019332 + 61 1 -0.000069016 -0.000012411 -0.000021347 + 62 7 -0.000529128 -0.000383617 0.000972063 + 63 6 -0.000061938 0.000039734 0.000268790 + 64 1 -0.000717290 -0.000464448 0.000403614 + 65 1 -0.000014645 -0.000009246 0.000126657 + 66 1 -0.000034261 0.000116540 -0.000162347 + 67 6 0.001161075 -0.001699326 0.000757293 + 68 6 0.000595103 0.000964633 -0.001051668 + 69 6 -0.002144253 0.000099850 0.000359674 + 70 6 0.001608510 -0.002521043 0.001264328 + 71 1 -0.000299397 0.000503470 0.000398914 + 72 6 0.005314714 0.002241644 -0.006346250 + 73 1 -0.000192030 -0.000044380 -0.000440379 + 74 6 -0.003210636 -0.004451038 -0.009471706 + 75 1 0.005528976 0.001207169 -0.007344095 + 76 7 -0.000278115 0.000271270 -0.000973189 + 77 6 -0.000198753 0.000516493 -0.000494307 + 78 6 0.000395474 0.001339504 -0.000294979 + 79 6 0.000136065 0.000199037 0.000860119 + 80 6 0.000102941 0.000633919 -0.000543506 + 81 1 0.000093225 0.000001946 0.000002224 + 82 6 -0.000839843 0.000386582 -0.000661941 + 83 1 -0.000015394 0.000054846 0.000000333 + 84 1 -0.000102958 0.000168700 -0.000500646 + 85 1 -0.000626009 0.000221028 -0.000928522 + 86 6 0.000663198 -0.001623563 -0.002140328 + 87 8 -0.000121888 -0.000921605 -0.000392058 + 88 6 0.000344688 -0.000517515 -0.001373682 + 89 1 -0.000229735 -0.000022887 0.000237941 + 90 1 0.000743596 0.000170255 0.000301134 + 91 6 -0.001115042 0.000216577 0.000212436 + 92 1 0.000299874 0.000020616 0.000015856 + 93 1 -0.003581597 -0.000367290 0.000338949 + 94 1 0.000425558 -0.000217436 0.000079982 + 95 8 -0.000551718 0.000765621 0.001041353 + 96 6 0.001093495 0.002211533 0.003613718 + 97 6 0.000183088 0.005176400 0.007697712 + 98 6 -0.000026295 0.001076125 0.000480676 + 99 6 -0.001757919 -0.000425118 0.006993885 + 100 1 -0.009548713 0.005309106 0.015613340 + 101 6 0.000490562 -0.000010635 -0.000058201 + 102 1 -0.000179925 0.000334498 -0.000067114 + 103 6 0.012632983 0.017126125 0.053704030 + 104 6 -0.001204838 -0.001003858 -0.000287267 + 105 1 -0.000175078 0.000049782 0.000056157 + 106 6 -0.003008124 0.002445417 0.006742920 + 107 1 0.000925761 0.013015102 0.066444116 + 108 6 -0.001109616 0.000524601 0.000957050 + 109 6 -0.000547865 -0.000743414 -0.002780645 + 110 1 0.000478507 -0.000072310 0.000708937 + 111 1 0.000012025 0.000089116 0.000131372 + 112 1 0.000007058 -0.000186869 0.000400512 + 113 6 0.001123743 -0.004259716 -0.000437673 + 114 1 0.000655466 -0.001521678 -0.000247625 + 115 16 -0.002044777 -0.000734421 0.002352855 + 116 6 0.055425909 -0.031887246 0.032697326 + 117 1 -0.010724353 -0.014942470 -0.008703705 + 118 8 -0.025408803 0.008862914 -0.044155727 + 119 6 0.039034227 -0.111480268 -0.050608888 + 120 1 0.009940944 -0.033293693 -0.000988109 + 121 6 -0.001936231 0.057658292 0.039540664 + 122 6 0.003159434 0.006633650 0.010600898 + 123 1 -0.000230039 -0.001524957 0.000691941 + 124 1 -0.000205780 0.001729617 -0.002375574 + 125 1 0.000285193 0.000415226 -0.001026465 + 126 6 -0.127494658 -0.019956730 -0.014926503 + 127 1 -0.019330947 -0.043155989 -0.001129148 + 128 1 0.022217716 0.008571201 0.001858072 + 129 1 -0.005569612 -0.007475590 0.002641039 + 130 1 -0.005314510 0.000899639 0.014219972 + 131 6 0.000812915 -0.005496155 -0.072787346 + 132 6 0.003438358 -0.031405779 -0.054469754 + 133 1 0.001568209 -0.003416611 -0.002609530 + 134 1 0.002299375 0.000998488 -0.001497269 + 135 6 0.003669192 0.004811327 0.000552642 + 136 6 -0.010121398 -0.000506507 -0.002770392 + 137 1 -0.000654331 0.000007927 -0.000318855 + 138 1 -0.000379914 0.000443001 0.000294006 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.188507153 RMS 0.017106084 + Leave Link 716 at Wed Oct 6 22:50:12 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 1.007391255 RMS 0.119541102 + Search for a local minimum. + Step number 2 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11973D+00 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 + DE= 5.64D-02 DEPred=-1.17D-01 R=-4.82D-01 + Trust test=-4.82D-01 RLast= 3.72D-01 DXMaxT set to 1.50D-01 + ITU= -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00296 0.00302 0.00339 0.00372 0.00381 + Eigenvalues --- 0.00398 0.00496 0.00585 0.00604 0.00652 + Eigenvalues --- 0.00695 0.00721 0.00791 0.00856 0.00913 + Eigenvalues --- 0.00962 0.00989 0.01050 0.01079 0.01124 + Eigenvalues --- 0.01133 0.01256 0.01303 0.01423 0.01427 + Eigenvalues --- 0.01486 0.01531 0.01599 0.01634 0.01661 + Eigenvalues --- 0.01708 0.01760 0.01772 0.01784 0.01790 + Eigenvalues --- 0.01794 0.01803 0.01809 0.01824 0.01873 + Eigenvalues --- 0.01931 0.01958 0.01979 0.02000 0.02002 + Eigenvalues --- 0.02005 0.02008 0.02013 0.02017 0.02054 + Eigenvalues --- 0.02066 0.02071 0.02081 0.02103 0.02117 + Eigenvalues --- 0.02124 0.02126 0.02132 0.02135 0.02137 + Eigenvalues --- 0.02142 0.02149 0.02151 0.02155 0.02157 + Eigenvalues --- 0.02164 0.02171 0.02171 0.02178 0.02178 + Eigenvalues --- 0.02194 0.02219 0.02232 0.02253 0.02263 + Eigenvalues --- 0.02274 0.02279 0.02309 0.02347 0.02499 + Eigenvalues --- 0.02581 0.02681 0.02793 0.03106 0.03201 + Eigenvalues --- 0.03485 0.03573 0.03771 0.03800 0.03902 + Eigenvalues --- 0.04008 0.04173 0.04268 0.04386 0.04428 + Eigenvalues --- 0.04488 0.04549 0.04582 0.04633 0.04707 + Eigenvalues --- 0.04739 0.04865 0.04985 0.04999 0.05118 + Eigenvalues --- 0.05160 0.05247 0.05295 0.05306 0.05361 + Eigenvalues --- 0.05375 0.05446 0.05452 0.05478 0.05515 + Eigenvalues --- 0.05590 0.05596 0.05644 0.05653 0.05664 + Eigenvalues --- 0.05666 0.05707 0.05743 0.05774 0.05798 + Eigenvalues --- 0.05841 0.05938 0.06087 0.06122 0.06387 + Eigenvalues --- 0.06465 0.06610 0.06677 0.06799 0.06849 + Eigenvalues --- 0.06874 0.06984 0.07037 0.07160 0.07578 + Eigenvalues --- 0.07695 0.07878 0.07896 0.07961 0.08226 + Eigenvalues --- 0.08341 0.08468 0.08601 0.08909 0.09395 + Eigenvalues --- 0.09652 0.09956 0.10066 0.10611 0.10932 + Eigenvalues --- 0.10979 0.11217 0.11470 0.11855 0.12000 + Eigenvalues --- 0.13214 0.13278 0.13394 0.13543 0.14126 + Eigenvalues --- 0.14647 0.14651 0.14856 0.15654 0.15771 + Eigenvalues --- 0.15807 0.15984 0.15985 0.15986 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16488 0.17069 0.17449 + Eigenvalues --- 0.17639 0.17649 0.18070 0.19333 0.19646 + Eigenvalues --- 0.20200 0.21294 0.21362 0.21900 0.21998 + Eigenvalues --- 0.21999 0.22000 0.22091 0.22284 0.22287 + Eigenvalues --- 0.22494 0.22595 0.22677 0.22682 0.22982 + Eigenvalues --- 0.23413 0.23501 0.23733 0.23871 0.24264 + Eigenvalues --- 0.24337 0.24357 0.24548 0.24661 0.24688 + Eigenvalues --- 0.24729 0.24732 0.24832 0.24904 0.24987 + Eigenvalues --- 0.24993 0.24995 0.24997 0.24998 0.24998 + Eigenvalues --- 0.25000 0.25000 0.25553 0.26448 0.26766 + Eigenvalues --- 0.27419 0.27610 0.28233 0.28545 0.28653 + Eigenvalues --- 0.28713 0.28766 0.29055 0.29214 0.29340 + Eigenvalues --- 0.29440 0.29444 0.29452 0.29853 0.31128 + Eigenvalues --- 0.31733 0.32961 0.33100 0.33521 0.33528 + Eigenvalues --- 0.33605 0.33661 0.33688 0.33732 0.33853 + Eigenvalues --- 0.33865 0.33876 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33929 0.33930 0.33949 0.33953 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34022 0.34033 + Eigenvalues --- 0.34055 0.34070 0.34075 0.34096 0.34104 + Eigenvalues --- 0.34108 0.34118 0.34137 0.34141 0.34151 + Eigenvalues --- 0.34153 0.34208 0.34209 0.34210 0.34242 + Eigenvalues --- 0.34254 0.34345 0.34389 0.34468 0.34477 + Eigenvalues --- 0.34556 0.34578 0.34633 0.34643 0.34690 + Eigenvalues --- 0.34842 0.34888 0.34895 0.34900 0.34910 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35008 0.35015 + Eigenvalues --- 0.35015 0.35025 0.35031 0.35064 0.35091 + Eigenvalues --- 0.35118 0.35158 0.35174 0.35214 0.35482 + Eigenvalues --- 0.35498 0.35509 0.35567 0.35590 0.36481 + Eigenvalues --- 0.36524 0.36599 0.36662 0.36768 0.38351 + Eigenvalues --- 0.38853 0.39188 0.39564 0.39799 0.39863 + Eigenvalues --- 0.40326 0.40407 0.40893 0.40929 0.41478 + Eigenvalues --- 0.41827 0.41972 0.42027 0.42073 0.42312 + Eigenvalues --- 0.42565 0.42775 0.42792 0.42958 0.43009 + Eigenvalues --- 0.44554 0.44620 0.44750 0.45920 0.46524 + Eigenvalues --- 0.46912 0.46934 0.47564 0.47835 0.47847 + Eigenvalues --- 0.48041 0.48387 0.49036 0.49097 0.49134 + Eigenvalues --- 0.49495 0.49671 0.53672 0.53756 0.54314 + Eigenvalues --- 0.57347 0.60353 0.83151 0.95236 24.83102 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.14754754D-01 EMin= 2.29209667D-03 + Quartic linear search produced a step of -0.54002. + Maximum step size ( 0.150) exceeded in Quadratic search. + -- Step size scaled by 0.192 + Iteration 1 RMS(Cart)= 0.16466888 RMS(Int)= 0.00132417 + Iteration 2 RMS(Cart)= 0.05677332 RMS(Int)= 0.00013733 + Iteration 3 RMS(Cart)= 0.00047393 RMS(Int)= 0.00006514 + Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006514 + Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000643 + Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000714 + Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000777 + Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000809 + ITry= 1 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63378 0.00146 -0.00004 0.00004 0.00000 2.63377 + R2 2.63968 -0.00004 -0.00014 0.00010 -0.00003 2.63965 + R3 2.05674 0.00018 -0.00012 0.00014 0.00002 2.05675 + R4 2.63486 0.00110 -0.00040 0.00049 0.00009 2.63496 + R5 2.05516 0.00036 -0.00018 0.00020 0.00002 2.05519 + R6 2.64774 -0.00239 0.00254 -0.00309 -0.00056 2.64718 + R7 2.58729 0.00807 0.00102 -0.00115 -0.00019 2.58710 + R8 2.64564 -0.00352 0.00104 -0.00122 -0.00018 2.64546 + R9 2.86489 -0.00306 -0.00047 0.00029 -0.00014 2.86475 + R10 2.63099 0.00170 -0.00118 0.00136 0.00019 2.63118 + R11 2.04856 0.00015 0.00000 0.00000 0.00000 2.04856 + R12 2.05622 -0.00045 -0.00028 0.00029 0.00002 2.05624 + R13 2.72941 0.00225 0.00019 -0.00030 -0.00013 2.72928 + R14 2.07264 -0.00111 0.00006 -0.00008 -0.00003 2.07261 + R15 2.06563 -0.00101 0.00061 -0.00068 -0.00007 2.06555 + R16 3.05245 -0.03608 0.01805 -0.01877 -0.00073 3.05171 + R17 4.04217 0.12092 -0.07721 0.07473 -0.00279 4.03938 + R18 3.96841 0.04008 0.00001 0.00000 0.00002 3.96843 + R19 4.02109 0.08946 -0.04057 0.04072 0.00013 4.02122 + R20 3.96842 0.01929 0.00000 0.00000 0.00000 3.96843 + R21 2.56677 -0.04909 -0.00244 0.00211 -0.00033 2.56644 + R22 2.56544 0.10852 -0.00141 0.00335 0.00195 2.56738 + R23 3.21479 -0.00222 0.00151 -0.00170 -0.00019 3.21460 + R24 1.93686 -0.00582 0.00351 -0.00408 -0.00057 1.93629 + R25 2.74128 0.09536 -0.00167 0.00358 0.00191 2.74318 + R26 1.94052 -0.00942 0.00193 -0.00235 -0.00042 1.94010 + R27 2.76872 0.00821 -0.00130 0.00158 0.00028 2.76900 + R28 2.91203 0.03300 0.00019 0.00030 0.00049 2.91252 + R29 2.06171 -0.00159 0.00005 -0.00009 -0.00003 2.06168 + R30 2.93175 0.04446 -0.00377 0.00482 0.00105 2.93279 + R31 2.88072 -0.01494 0.00032 -0.00045 -0.00013 2.88059 + R32 2.07960 0.00131 -0.00055 0.00062 0.00007 2.07967 + R33 2.07344 0.00039 -0.00028 0.00031 0.00003 2.07347 + R34 2.88226 -0.03239 -0.00019 -0.00025 -0.00044 2.88182 + R35 2.07390 -0.00023 0.00011 -0.00012 -0.00001 2.07388 + R36 2.07154 -0.00037 0.00000 -0.00001 -0.00001 2.07154 + R37 2.91309 0.01526 -0.00020 0.00038 0.00017 2.91326 + R38 2.88499 -0.07546 0.00028 -0.00179 -0.00152 2.88347 + R39 2.07449 0.00003 0.00000 0.00000 0.00000 2.07449 + R40 2.08114 -0.00035 0.00011 -0.00013 -0.00002 2.08112 + R41 2.07473 -0.00019 0.00006 -0.00007 -0.00001 2.07472 + R42 2.08142 0.00001 0.00002 -0.00002 0.00000 2.08142 + R43 2.06367 0.00044 -0.00001 0.00002 0.00001 2.06368 + R44 2.88410 0.10192 0.00355 -0.00176 0.00179 2.88589 + R45 2.95617 0.00451 0.00025 -0.00017 0.00008 2.95625 + R46 2.35738 0.01396 0.00260 -0.00311 -0.00051 2.35687 + R47 2.53147 0.15548 -0.00063 0.00311 0.00248 2.53395 + R48 2.90466 -0.00025 0.00015 -0.00016 -0.00001 2.90465 + R49 2.90642 -0.00829 -0.00020 0.00004 -0.00015 2.90627 + R50 2.90765 -0.00015 -0.00018 0.00019 0.00001 2.90766 + R51 2.07293 -0.00005 0.00015 -0.00016 -0.00001 2.07292 + R52 2.07443 0.00044 0.00004 -0.00004 0.00000 2.07443 + R53 2.07316 -0.00008 0.00001 -0.00001 0.00000 2.07316 + R54 2.07285 -0.00925 -0.00044 0.00031 -0.00013 2.07272 + R55 2.06880 -0.00094 0.00024 -0.00028 -0.00004 2.06876 + R56 2.07520 0.00035 0.00006 -0.00006 0.00000 2.07520 + R57 2.07515 -0.00009 0.00013 -0.00015 -0.00001 2.07514 + R58 2.07104 0.00041 -0.00017 0.00019 0.00002 2.07107 + R59 2.07442 -0.00016 0.00008 -0.00009 -0.00001 2.07441 + R60 2.88802 0.02859 0.00082 -0.00004 0.00078 2.88880 + R61 2.94067 0.00139 0.00000 0.00010 0.00009 2.94077 + R62 2.83193 0.18256 -0.00032 0.00393 0.00362 2.83555 + R63 2.89557 -0.00029 0.00001 -0.00002 -0.00001 2.89556 + R64 2.89098 -0.01900 -0.00006 -0.00031 -0.00037 2.89061 + R65 2.88106 -0.06872 0.00006 -0.00159 -0.00152 2.87953 + R66 2.07589 0.00028 -0.00006 0.00007 0.00001 2.07590 + R67 2.06399 -0.00006 0.00002 -0.00003 0.00000 2.06398 + R68 2.78661 0.05071 -0.00008 0.00102 0.00095 2.78756 + R69 2.88603 -0.07104 0.00006 -0.00145 -0.00140 2.88463 + R70 2.07511 -0.00003 -0.00002 0.00002 0.00000 2.07511 + R71 2.06747 0.00001 0.00002 -0.00003 0.00000 2.06747 + R72 2.06983 0.00002 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-0.00120 2.14598 + D386 -2.13722 0.00594 -0.00665 0.00530 -0.00119 -2.13841 + D387 0.01033 0.00503 -0.00629 0.00497 -0.00117 0.00916 + D388 -1.05959 -0.00418 0.00355 -0.00293 0.00050 -1.05910 + D389 0.93918 -0.00428 0.00368 -0.00305 0.00051 0.93969 + D390 3.08674 -0.00519 0.00403 -0.00338 0.00053 3.08727 + D391 2.89274 -0.02931 0.02463 -0.02213 0.00272 2.89545 + D392 -1.60636 -0.00394 0.00349 -0.00277 0.00108 -1.60528 + D393 0.73803 -0.01628 0.01818 -0.01604 0.00222 0.74025 + D394 -0.18284 -0.01717 0.01296 -0.01190 0.00097 -0.18187 + D395 1.60125 0.00821 -0.00818 0.00747 -0.00067 1.60058 + D396 -2.33754 -0.00414 0.00651 -0.00580 0.00047 -2.33707 + D397 3.13005 0.00449 0.00003 0.00010 0.00013 3.13018 + D398 -0.00577 0.01430 -0.00001 0.00041 0.00040 -0.00537 + D399 0.00246 -0.00649 0.00000 -0.00019 -0.00018 0.00228 + D400 -3.13336 0.00332 -0.00004 0.00012 0.00008 -3.13327 + D401 -0.01136 -0.01902 0.00001 -0.00054 -0.00054 -0.01189 + D402 3.13429 -0.00430 0.00005 -0.00016 -0.00011 3.13418 + D403 3.13598 -0.00925 -0.00004 -0.00023 -0.00027 3.13571 + D404 -0.00156 0.00547 0.00001 0.00015 0.00016 -0.00140 + D405 0.01068 0.00239 0.00000 0.00007 0.00007 0.01075 + D406 -3.13499 -0.01239 -0.00004 -0.00032 -0.00036 -3.13535 + D407 -3.13842 0.02893 0.00005 0.00078 0.00083 -3.13759 + D408 -0.00090 0.01415 0.00001 0.00039 0.00040 -0.00050 + Item Value Threshold Converged? + Maximum Force 1.007391 0.000450 NO + RMS Force 0.119733 0.000300 NO + Maximum Displacement 1.251092 0.001800 NO + RMS Displacement 0.221069 0.001200 NO + Predicted change in Energy=-1.476809D-01 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 22:50:16 2021, MaxMem= 4294967296 cpu: 56.6 elap: 4.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.49D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.006851 -4.588631 -1.330537 + 2 6 0 -4.205276 -3.861376 -2.502808 + 3 6 0 -3.454457 -2.709359 -2.733813 + 4 6 0 -2.512370 -2.265267 -1.797026 + 5 6 0 -2.344533 -2.990173 -0.611231 + 6 6 0 -3.083358 -4.147455 -0.379909 + 7 1 0 -4.585423 -5.493475 -1.154198 + 8 1 0 -4.936870 -4.165675 -3.247763 + 9 1 0 -1.617349 -2.648738 0.116641 + 10 1 0 -2.931650 -4.708630 0.539906 + 11 8 0 -3.670997 -1.995207 -3.881574 + 12 6 0 -3.892657 -0.595106 -3.604963 + 13 1 0 -4.697272 -0.513305 -2.864135 + 14 1 0 -4.237240 -0.171667 -4.551907 + 15 17 0 -2.489756 2.086187 -3.192390 + 16 6 0 -0.839172 2.835570 0.502833 + 17 7 0 -2.068705 2.401295 0.123243 + 18 1 0 -2.306679 2.507845 -0.867665 + 19 7 0 0.024015 3.081706 -0.517029 + 20 1 0 -0.406583 3.039987 -1.448088 + 21 6 0 1.156969 4.007901 -0.441762 + 22 6 0 0.916371 5.069351 -1.533026 + 23 1 0 1.124978 4.479718 0.541412 + 24 6 0 3.682921 4.237127 -1.004079 + 25 6 0 2.097294 6.003907 -1.768924 + 26 1 0 0.679970 4.551942 -2.475118 + 27 1 0 0.011997 5.629522 -1.264262 + 28 6 0 3.338562 5.196889 -2.138044 + 29 1 0 4.550862 3.615367 -1.258039 + 30 1 0 3.978337 4.823408 -0.126196 + 31 1 0 1.843036 6.718658 -2.562390 + 32 1 0 2.301388 6.596483 -0.863375 + 33 1 0 4.194518 5.855468 -2.335500 + 34 1 0 3.150141 4.635598 -3.066818 + 35 6 0 -3.124116 2.113290 1.077387 + 36 1 0 -3.040378 2.832144 1.895196 + 37 6 0 -2.907179 0.695402 1.601516 + 38 6 0 -4.549231 2.296499 0.458708 + 39 6 0 -5.593853 1.943232 1.529486 + 40 1 0 -5.548646 0.884964 1.814619 + 41 1 0 -5.463558 2.550845 2.434400 + 42 1 0 -6.600723 2.138839 1.140249 + 43 6 0 -4.777257 1.416364 -0.781694 + 44 1 0 -4.117674 1.704116 -1.609460 + 45 1 0 -4.623086 0.355360 -0.560439 + 46 1 0 -5.808447 1.552667 -1.133824 + 47 6 0 -4.705760 3.778505 0.075751 + 48 1 0 -4.551318 4.428854 0.946986 + 49 1 0 -3.997680 4.073283 -0.707103 + 50 1 0 -5.718840 3.957703 -0.307086 + 51 8 0 -2.734169 -0.195234 0.745747 + 52 6 0 -2.826997 -0.958119 3.451762 + 53 6 0 -3.028782 1.441917 3.994526 + 54 6 0 -2.816161 -0.717661 4.989222 + 55 6 0 -2.374479 0.731876 5.173359 + 56 1 0 -4.077769 1.686459 4.210318 + 57 1 0 -2.493108 2.346101 3.697152 + 58 1 0 -3.834452 -0.849350 5.378536 + 59 1 0 -2.168774 -1.441303 5.493400 + 60 1 0 -2.688937 1.153930 6.133925 + 61 1 0 -1.283840 0.824396 5.107791 + 62 7 0 -2.956970 0.437623 2.916472 + 63 6 0 -4.055408 -1.775761 3.039084 + 64 1 0 -4.057183 -1.977183 1.964865 + 65 1 0 -4.085686 -2.725759 3.584510 + 66 1 0 -4.961694 -1.216343 3.298804 + 67 6 0 -1.501840 -1.580442 3.008495 + 68 6 0 -1.390176 -2.935705 2.785834 + 69 6 0 -0.343891 -0.767363 2.861120 + 70 6 0 -0.163197 -3.527400 2.385117 + 71 1 0 -2.252252 -3.589447 2.890674 + 72 6 0 0.867629 -1.310863 2.512069 + 73 1 0 -0.415311 0.309316 2.987649 + 74 6 0 0.997677 -2.702428 2.256855 + 75 1 0 1.736790 -0.663227 2.404593 + 76 7 0 2.933977 2.498844 0.547371 + 77 6 0 3.415716 1.204858 0.466981 + 78 6 0 3.184359 3.004632 1.831797 + 79 6 0 3.959561 0.879089 1.712160 + 80 6 0 3.794308 2.012843 2.557237 + 81 1 0 4.120237 2.087289 3.587750 + 82 6 0 2.823815 4.369237 2.319592 + 83 1 0 3.281958 4.510700 3.304334 + 84 1 0 3.185206 5.173857 1.669331 + 85 1 0 1.738928 4.478858 2.433134 + 86 6 0 4.722919 -0.307688 2.098914 + 87 8 0 5.017896 -1.106816 1.047564 + 88 6 0 5.803722 -2.291831 1.293027 + 89 1 0 6.833379 -1.986360 1.519480 + 90 1 0 5.412068 -2.811095 2.175293 + 91 6 0 5.719846 -3.136411 0.041446 + 92 1 0 6.320772 -4.046184 0.162800 + 93 1 0 4.682958 -3.423903 -0.166207 + 94 1 0 6.095540 -2.582259 -0.827107 + 95 8 0 5.085575 -0.555675 3.237469 + 96 6 0 3.352534 0.314085 -0.708884 + 97 6 0 2.636945 -0.863538 -0.618604 + 98 6 0 4.161310 0.543462 -1.855702 + 99 6 0 2.744402 -1.869556 -1.607726 + 100 1 0 2.006779 -1.048153 0.243808 + 101 6 0 4.254679 -0.396468 -2.854320 + 102 1 0 4.742473 1.460405 -1.922774 + 103 6 0 2.092082 -3.125330 -1.470989 + 104 6 0 3.567072 -1.634994 -2.755190 + 105 1 0 4.886346 -0.211971 -3.722049 + 106 6 0 2.229192 -4.096619 -2.436776 + 107 1 0 1.498469 -3.311547 -0.579044 + 108 6 0 3.679260 -2.653788 -3.738629 + 109 6 0 3.023174 -3.855696 -3.584829 + 110 1 0 1.727300 -5.055043 -2.318796 + 111 1 0 4.301289 -2.473701 -4.614505 + 112 1 0 3.120015 -4.629691 -4.344050 + 113 6 0 2.523174 3.294814 -0.625055 + 114 1 0 2.391394 2.576191 -1.440553 + 115 16 0 -0.421973 3.034717 2.139902 + 116 6 0 -1.624964 -1.088650 -2.152308 + 117 1 0 -0.882310 -1.383392 -2.897131 + 118 8 0 -1.058679 -0.414904 -1.145830 + 119 6 0 -2.518212 -0.039039 -2.964975 + 120 1 0 -2.705336 0.635509 -2.145023 + 121 6 0 -1.480844 0.361887 -3.839625 + 122 6 0 -1.296123 -0.306765 -5.150716 + 123 1 0 -1.350311 0.460606 -5.937499 + 124 1 0 -0.278658 -0.717792 -5.206958 + 125 1 0 -2.024275 -1.095160 -5.349772 + 126 6 0 -0.494798 1.394842 -3.457543 + 127 1 0 0.381096 1.426171 -4.121222 + 128 1 0 -0.465972 2.475357 -3.595934 + 129 1 0 -0.166923 1.248244 -2.420372 + 130 1 0 -1.672646 -0.329718 -0.346025 + 131 6 0 2.222317 -3.296757 1.858214 + 132 6 0 2.294187 -4.640758 1.570863 + 133 1 0 3.100205 -2.666300 1.772110 + 134 1 0 3.237641 -5.082045 1.255867 + 135 6 0 -0.058565 -4.911065 2.080389 + 136 6 0 1.140670 -5.454590 1.676258 + 137 1 0 -0.946437 -5.536392 2.165691 + 138 1 0 1.206476 -6.515138 1.440050 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0383445 0.0332849 0.0300364 + Leave Link 202 at Wed Oct 6 22:50:17 2021, MaxMem= 4294967296 cpu: 2.7 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13215.7129190408 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4000385379 Hartrees. + Nuclear repulsion after empirical dispersion term = 13215.3128805029 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7540 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.22D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 644 + GePol: Fraction of low-weight points (<1% of avg) = 8.54% + GePol: Cavity surface area = 928.010 Ang**2 + GePol: Cavity volume = 1282.047 Ang**3 + Leave Link 301 at Wed Oct 6 22:50:17 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.43D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1238 1217 1225 1238 1238 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 22:50:36 2021, MaxMem= 4294967296 cpu: 286.3 elap: 19.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 22:50:37 2021, MaxMem= 4294967296 cpu: 8.8 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.988525 -0.091192 -0.093642 -0.075721 Ang= -17.38 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998693 -0.008874 0.045633 0.021258 Ang= -5.86 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.60D-01 + Max alpha theta= 13.514 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Oct 6 22:50:50 2021, MaxMem= 4294967296 cpu: 196.5 elap: 13.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 170554800. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 2809. + Iteration 1 A*A^-1 deviation from orthogonality is 1.12D-14 for 3770 530. + Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 2809. + Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1866 399. + E= -3704.84791437553 + DIIS: error= 4.70D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.84791437553 IErMin= 1 ErrMin= 4.70D-03 + ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-02 BMatP= 6.18D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 77.788 Goal= None Shift= 0.000 + GapD= 77.788 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.26D-04 MaxDP=2.64D-02 OVMax= 3.97D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.26D-04 CP: 9.99D-01 + E= -3704.94665133400 Delta-E= -0.098736958473 Rises=F Damp=F + DIIS: error= 7.65D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3704.94665133400 IErMin= 2 ErrMin= 7.65D-04 + ErrMax= 7.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 6.18D-02 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03 + Coeff-Com: -0.211D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.209D-01 0.102D+01 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.50D-02 DE=-9.87D-02 OVMax= 1.89D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.07D-04 CP: 9.98D-01 1.01D+00 + E= -3704.94570128470 Delta-E= 0.000950049300 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3704.94665133400 IErMin= 2 ErrMin= 7.65D-04 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-03 BMatP= 1.48D-03 + IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 + Coeff-Com: -0.348D-01 0.622D+00 0.412D+00 + Coeff-En: 0.000D+00 0.604D+00 0.396D+00 + Coeff: -0.828D-02 0.608D+00 0.400D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=6.72D-05 MaxDP=1.14D-02 DE= 9.50D-04 OVMax= 1.41D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.03D-05 CP: 9.98D-01 1.04D+00 4.52D-01 + E= -3704.94861184097 Delta-E= -0.002910556264 Rises=F Damp=F + DIIS: error= 1.61D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3704.94861184097 IErMin= 4 ErrMin= 1.61D-04 + ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-05 BMatP= 1.48D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 + Coeff-Com: -0.158D-01 0.223D+00 0.209D+00 0.584D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.223D+00 0.208D+00 0.585D+00 + Gap= 0.119 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=2.77D-03 DE=-2.91D-03 OVMax= 3.17D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.12D-05 CP: 9.99D-01 1.04D+00 5.01D-01 7.03D-01 + E= -3704.94870445617 Delta-E= -0.000092615202 Rises=F Damp=F + DIIS: error= 7.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.94870445617 IErMin= 5 ErrMin= 7.19D-05 + ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 9.95D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-02 0.326D-01 0.584D-01 0.332D+00 0.580D+00 + Coeff: -0.365D-02 0.326D-01 0.584D-01 0.332D+00 0.580D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=5.93D-06 MaxDP=9.92D-04 DE=-9.26D-05 OVMax= 1.38D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.92D-06 CP: 9.98D-01 1.04D+00 4.95D-01 8.00D-01 7.10D-01 + E= -3704.94871947847 Delta-E= -0.000015022302 Rises=F Damp=F + DIIS: error= 4.58D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3704.94871947847 IErMin= 6 ErrMin= 4.58D-05 + ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 1.69D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-04-0.130D-01 0.608D-02 0.118D+00 0.360D+00 0.529D+00 + Coeff: 0.520D-04-0.130D-01 0.608D-02 0.118D+00 0.360D+00 0.529D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=3.36D-04 DE=-1.50D-05 OVMax= 3.89D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.23D-06 CP: 9.98D-01 1.04D+00 5.03D-01 7.97D-01 7.69D-01 + CP: 6.46D-01 + E= -3704.94872231969 Delta-E= -0.000002841214 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3704.94872231969 IErMin= 7 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 3.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D-03-0.107D-01-0.157D-02 0.386D-01 0.159D+00 0.306D+00 + Coeff-Com: 0.508D+00 + Coeff: 0.363D-03-0.107D-01-0.157D-02 0.386D-01 0.159D+00 0.306D+00 + Coeff: 0.508D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=6.17D-07 MaxDP=8.16D-05 DE=-2.84D-06 OVMax= 1.10D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.21D-07 CP: 9.98D-01 1.04D+00 5.03D-01 8.02D-01 7.73D-01 + CP: 6.64D-01 6.59D-01 + E= -3704.94872255584 Delta-E= -0.000000236159 Rises=F Damp=F + DIIS: error= 6.84D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3704.94872255584 IErMin= 8 ErrMin= 6.84D-06 + ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 2.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-03-0.500D-02-0.146D-02 0.102D-01 0.573D-01 0.124D+00 + Coeff-Com: 0.306D+00 0.509D+00 + Coeff: 0.210D-03-0.500D-02-0.146D-02 0.102D-01 0.573D-01 0.124D+00 + Coeff: 0.306D+00 0.509D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=3.38D-05 DE=-2.36D-07 OVMax= 4.36D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.75D-07 CP: 9.98D-01 1.04D+00 5.03D-01 8.03D-01 7.72D-01 + CP: 6.71D-01 6.95D-01 6.96D-01 + E= -3704.94872258255 Delta-E= -0.000000026703 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3704.94872258255 IErMin= 9 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 3.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.614D-04-0.107D-02-0.530D-03-0.119D-02 0.599D-02 0.170D-01 + Coeff-Com: 0.898D-01 0.305D+00 0.585D+00 + Coeff: 0.614D-04-0.107D-02-0.530D-03-0.119D-02 0.599D-02 0.170D-01 + Coeff: 0.898D-01 0.305D+00 0.585D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=9.11D-08 MaxDP=1.55D-05 DE=-2.67D-08 OVMax= 1.60D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.16D-08 CP: 9.98D-01 1.04D+00 5.03D-01 8.03D-01 7.75D-01 + CP: 6.72D-01 7.08D-01 7.83D-01 7.84D-01 + E= -3704.94872258816 Delta-E= -0.000000005613 Rises=F Damp=F + DIIS: error= 3.74D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3704.94872258816 IErMin=10 ErrMin= 3.74D-07 + ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-05 0.809D-04-0.510D-04-0.195D-02-0.374D-02-0.729D-02 + Coeff-Com: 0.836D-02 0.970D-01 0.300D+00 0.607D+00 + Coeff: 0.555D-05 0.809D-04-0.510D-04-0.195D-02-0.374D-02-0.729D-02 + Coeff: 0.836D-02 0.970D-01 0.300D+00 0.607D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.20D-08 MaxDP=3.42D-06 DE=-5.61D-09 OVMax= 7.86D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.19D-08 CP: 9.98D-01 1.04D+00 5.03D-01 8.03D-01 7.75D-01 + CP: 6.73D-01 7.14D-01 8.02D-01 8.55D-01 7.49D-01 + E= -3704.94872258910 Delta-E= -0.000000000935 Rises=F Damp=F + DIIS: error= 9.92D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3704.94872258910 IErMin=11 ErrMin= 9.92D-08 + ErrMax= 9.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-11 BMatP= 4.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.295D-05 0.152D-03 0.320D-04-0.100D-02-0.263D-02-0.596D-02 + Coeff-Com: -0.429D-02 0.239D-01 0.102D+00 0.339D+00 0.549D+00 + Coeff: -0.295D-05 0.152D-03 0.320D-04-0.100D-02-0.263D-02-0.596D-02 + Coeff: -0.429D-02 0.239D-01 0.102D+00 0.339D+00 0.549D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.18D-06 DE=-9.35D-10 OVMax= 2.23D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 7.27D-09 CP: 9.98D-01 1.04D+00 5.03D-01 8.03D-01 7.75D-01 + CP: 6.73D-01 7.15D-01 8.08D-01 8.63D-01 8.14D-01 + CP: 7.70D-01 + E= -3704.94872258914 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 5.08D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3704.94872258914 IErMin=12 ErrMin= 5.08D-08 + ErrMax= 5.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-12 BMatP= 6.47D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-05 0.736D-04 0.272D-04-0.353D-03-0.994D-03-0.257D-02 + Coeff-Com: -0.302D-02 0.382D-02 0.231D-01 0.129D+00 0.300D+00 0.551D+00 + Coeff: -0.214D-05 0.736D-04 0.272D-04-0.353D-03-0.994D-03-0.257D-02 + Coeff: -0.302D-02 0.382D-02 0.231D-01 0.129D+00 0.300D+00 0.551D+00 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=3.84D-09 MaxDP=3.95D-07 DE=-4.73D-11 OVMax= 1.07D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3704.94872259 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0038 + KE= 3.691035058508D+03 PE=-3.509458284064D+04 EE= 1.448328617904D+04 + Leave Link 502 at Wed Oct 6 23:15:31 2021, MaxMem= 4294967296 cpu: 23059.9 elap: 1481.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 217 + Leave Link 701 at Wed Oct 6 23:15:54 2021, MaxMem= 4294967296 cpu: 362.3 elap: 22.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 23:15:55 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 23:19:52 2021, MaxMem= 4294967296 cpu: 3753.8 elap: 237.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.69074187D+00 1.00164017D+00-1.59600019D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000214617 -0.000819342 -0.000692899 + 2 6 0.000219931 0.000024315 0.000900375 + 3 6 0.002079779 -0.003573452 -0.007063355 + 4 6 -0.013926275 -0.010044719 -0.006691914 + 5 6 -0.001272599 -0.000654930 0.004462223 + 6 6 0.001287841 0.000177032 -0.001347990 + 7 1 0.000085481 -0.000154876 -0.000029156 + 8 1 0.000254357 -0.000371525 0.000149337 + 9 1 -0.000456690 0.000434596 -0.000976219 + 10 1 0.000408386 -0.000111408 0.000063776 + 11 8 0.007912810 0.000923002 0.008264167 + 12 6 -0.033005743 -0.009397538 -0.023442130 + 13 1 -0.002180304 0.002510477 -0.000702656 + 14 1 -0.008542371 0.006096163 -0.002274080 + 15 17 0.088156786 0.190078155 0.071990677 + 16 6 0.004264697 -0.000688454 -0.004275375 + 17 7 -0.004861481 0.008908519 0.003885427 + 18 1 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0.001777458 + 130 1 -0.005986242 0.000170310 0.013889750 + 131 6 0.000402423 -0.000945559 -0.003156746 + 132 6 0.000168156 -0.000466817 -0.002190485 + 133 1 -0.001222289 0.000384005 0.000508582 + 134 1 -0.000040197 0.000180686 0.000219935 + 135 6 -0.000089119 0.000127795 -0.000080657 + 136 6 -0.000223461 -0.000003851 -0.000142690 + 137 1 -0.000188028 -0.000086920 -0.000117895 + 138 1 0.000002473 0.000049510 0.000073296 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.190078155 RMS 0.015782986 + Leave Link 716 at Wed Oct 6 23:19:52 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.120590719 RMS 0.010952881 + Search for a local minimum. + Step number 3 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10690D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 3 + DE= -4.60D-02 DEPred=-1.48D-01 R= 3.12D-01 + Trust test= 3.12D-01 RLast= 3.38D-01 DXMaxT set to 1.50D-01 + ITU= 0 -1 0 + Use linear search instead of GDIIS. + Linear search step of 0.220 exceeds DXMaxT= 0.150 but not scaled. + Quartic linear search produced a step of 0.77764. + Iteration 1 RMS(Cart)= 0.14224481 RMS(Int)= 0.00494476 + Iteration 2 RMS(Cart)= 0.13261087 RMS(Int)= 0.00229085 + Iteration 3 RMS(Cart)= 0.02780633 RMS(Int)= 0.00018339 + Iteration 4 RMS(Cart)= 0.00024605 RMS(Int)= 0.00016349 + Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016349 + Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00001513 + Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00001678 + Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00001823 + Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001894 + Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001928 + ITry= 1 IFail=0 DXMaxC= 2.06D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63377 0.00174 0.00005 0.00000 0.00006 2.63383 + R2 2.63965 0.00043 0.00017 0.00000 0.00017 2.63982 + R3 2.05675 0.00018 0.00019 0.00000 0.00019 2.05694 + R4 2.63496 0.00119 0.00064 0.00000 0.00066 2.63561 + R5 2.05519 0.00036 0.00028 0.00000 0.00028 2.05547 + R6 2.64718 -0.00268 -0.00410 0.00000 -0.00408 2.64310 + R7 2.58710 0.00795 -0.00161 0.00000 -0.00147 2.58563 + R8 2.64546 -0.00188 -0.00164 0.00000 -0.00165 2.64381 + R9 2.86475 -0.00321 0.00057 0.00000 0.00044 2.86520 + R10 2.63118 0.00156 0.00184 0.00000 0.00183 2.63301 + R11 2.04856 0.00113 0.00000 0.00000 0.00000 2.04857 + R12 2.05624 0.00002 0.00041 0.00000 0.00041 2.05665 + R13 2.72928 0.00276 -0.00037 0.00000 -0.00034 2.72895 + R14 2.07261 -0.00095 -0.00010 0.00000 -0.00010 2.07251 + R15 2.06555 -0.00100 -0.00093 0.00000 -0.00093 2.06462 + R16 3.05171 -0.03579 -0.02656 0.00000 -0.02652 3.02519 + R17 4.03938 0.12059 0.10902 0.00000 0.10973 4.14911 + R18 3.96843 0.04116 0.00001 0.00000 -0.00002 3.96841 + R19 4.02122 0.08980 0.05853 0.00000 0.05853 4.07975 + R20 3.96843 0.01926 0.00000 0.00000 0.00000 3.96842 + R21 2.56644 -0.00818 0.00326 0.00000 0.00326 2.56969 + R22 2.56738 0.00393 0.00354 0.00000 0.00354 2.57092 + R23 3.21460 -0.00280 -0.00233 0.00000 -0.00233 3.21227 + R24 1.93629 -0.00602 -0.00549 0.00000 -0.00549 1.93079 + R25 2.74318 0.00077 0.00389 0.00000 0.00389 2.74707 + R26 1.94010 -0.00858 -0.00311 0.00000 -0.00311 1.93700 + R27 2.76900 -0.00077 0.00209 0.00000 0.00209 2.77110 + R28 2.91252 0.00120 0.00011 0.00000 0.00011 2.91263 + R29 2.06168 -0.00102 -0.00011 0.00000 -0.00011 2.06157 + R30 2.93279 -0.00705 0.00625 0.00000 0.00624 2.93904 + R31 2.88059 -0.00037 -0.00056 0.00000 -0.00056 2.88003 + R32 2.07967 0.00127 0.00084 0.00000 0.00084 2.08052 + R33 2.07347 0.00043 0.00042 0.00000 0.00042 2.07389 + R34 2.88182 -0.00079 -0.00007 0.00000 -0.00007 2.88175 + R35 2.07388 -0.00031 -0.00016 0.00000 -0.00016 2.07372 + R36 2.07154 0.00003 -0.00001 0.00000 -0.00001 2.07152 + R37 2.91326 -0.00002 0.00043 0.00000 0.00043 2.91369 + R38 2.88347 0.00094 -0.00158 0.00000 -0.00158 2.88190 + R39 2.07449 0.00003 0.00000 0.00000 0.00000 2.07449 + R40 2.08112 -0.00028 -0.00017 0.00000 -0.00017 2.08095 + R41 2.07472 -0.00017 -0.00009 0.00000 -0.00009 2.07463 + R42 2.08142 0.00002 -0.00003 0.00000 -0.00003 2.08139 + R43 2.06368 0.00000 0.00002 0.00000 0.00002 2.06370 + R44 2.88589 0.01033 -0.00372 0.00000 -0.00372 2.88218 + R45 2.95625 0.00352 -0.00029 0.00000 -0.00029 2.95595 + R46 2.35687 0.00768 -0.00414 0.00000 -0.00414 2.35273 + R47 2.53395 0.00094 0.00284 0.00000 0.00284 2.53679 + R48 2.90465 -0.00024 -0.00022 0.00000 -0.00022 2.90443 + R49 2.90627 -0.00547 0.00016 0.00000 0.00016 2.90643 + R50 2.90766 -0.00002 0.00027 0.00000 0.00027 2.90793 + R51 2.07292 -0.00017 -0.00022 0.00000 -0.00022 2.07269 + R52 2.07443 0.00019 -0.00005 0.00000 -0.00005 2.07438 + R53 2.07316 -0.00004 -0.00001 0.00000 -0.00001 2.07314 + R54 2.07272 -0.00586 0.00053 0.00000 0.00053 2.07325 + R55 2.06876 -0.00086 -0.00038 0.00000 -0.00038 2.06838 + R56 2.07520 0.00025 -0.00009 0.00000 -0.00009 2.07510 + R57 2.07514 -0.00012 -0.00020 0.00000 -0.00020 2.07493 + R58 2.07107 0.00041 0.00026 0.00000 0.00026 2.07133 + R59 2.07441 -0.00014 -0.00012 0.00000 -0.00012 2.07429 + R60 2.88880 0.02221 -0.00057 0.00000 -0.00057 2.88823 + R61 2.94077 0.00014 0.00007 0.00000 0.00007 2.94083 + R62 2.83555 0.00312 0.00327 0.00000 0.00327 2.83882 + R63 2.89556 -0.00035 -0.00002 0.00000 -0.00002 2.89554 + R64 2.89061 -0.00063 -0.00020 0.00000 -0.00020 2.89041 + R65 2.87953 -0.00221 -0.00127 0.00000 -0.00126 2.87827 + R66 2.07590 0.00019 0.00009 0.00000 0.00009 2.07598 + R67 2.06398 -0.00034 -0.00003 0.00000 -0.00003 2.06395 + R68 2.78756 0.00141 0.00085 0.00000 0.00085 2.78842 + R69 2.88463 -0.00113 -0.00117 0.00000 -0.00118 2.88345 + R70 2.07511 0.00007 0.00003 0.00000 0.00003 2.07514 + R71 2.06747 -0.00003 -0.00004 0.00000 -0.00004 2.06743 + R72 2.06983 0.00003 0.00004 0.00000 0.00004 2.06987 + R73 2.07212 0.00003 0.00000 0.00000 0.00000 2.07212 + R74 2.06536 0.00072 0.00003 0.00000 0.00003 2.06539 + R75 2.07087 -0.00007 -0.00004 0.00000 -0.00004 2.07083 + R76 2.07161 0.00005 0.00009 0.00000 0.00009 2.07170 + R77 2.60397 0.00000 -0.00029 0.00000 -0.00029 2.60369 + R78 2.68824 -0.00059 -0.00026 0.00000 -0.00026 2.68798 + R79 2.68325 0.00047 -0.00049 0.00000 -0.00049 2.68276 + R80 2.05411 -0.00024 -0.00007 0.00000 -0.00007 2.05405 + R81 2.59451 -0.00046 0.00010 0.00000 0.00010 2.59461 + R82 2.05307 0.00009 -0.00017 0.00000 -0.00017 2.05290 + R83 2.70215 0.00065 -0.00024 0.00000 -0.00024 2.70191 + R84 2.68470 0.00005 -0.00013 0.00000 -0.00013 2.68456 + R85 2.68481 -0.00001 0.00021 0.00000 0.00021 2.68502 + R86 2.05835 -0.00035 -0.00009 0.00000 -0.00009 2.05826 + R87 2.68041 0.00050 -0.00007 0.00000 -0.00007 2.68034 + R88 2.61366 -0.01469 0.00452 0.00000 0.00452 2.61818 + R89 2.65119 -0.00166 0.00107 0.00000 0.00107 2.65225 + R90 2.78817 -0.01039 0.00137 0.00000 0.00137 2.78954 + R91 2.64046 -0.00095 0.00056 0.00000 0.00057 2.64102 + R92 2.79023 0.00386 0.00073 0.00000 0.00073 2.79096 + R93 2.59240 0.00596 -0.00161 0.00000 -0.00161 2.59079 + R94 2.82202 0.00046 0.00020 0.00000 0.00020 2.82221 + R95 2.69036 0.00778 -0.00147 0.00000 -0.00147 2.68889 + R96 2.76490 0.00178 0.00027 0.00000 0.00027 2.76518 + R97 2.04731 -0.00001 0.00002 0.00000 0.00002 2.04733 + R98 2.06977 0.00003 -0.00004 0.00000 -0.00004 2.06973 + R99 2.07083 0.00020 0.00005 0.00000 0.00005 2.07088 + R100 2.07172 -0.00074 0.00003 0.00000 0.00003 2.07175 + R101 2.55704 -0.00029 -0.00033 0.00000 -0.00033 2.55671 + R102 2.30618 -0.00034 0.00007 0.00000 0.00007 2.30625 + R103 2.72673 0.00041 0.00001 0.00000 0.00001 2.72674 + R104 2.07422 0.00013 0.00004 0.00000 0.00004 2.07426 + R105 2.07132 0.00018 0.00000 0.00000 0.00000 2.07132 + R106 2.85768 0.00024 -0.00001 0.00000 -0.00001 2.85767 + R107 2.07313 -0.00002 0.00002 0.00000 0.00002 2.07315 + R108 2.07087 -0.00026 -0.00010 0.00000 -0.00010 2.07078 + R109 2.07235 -0.00009 -0.00003 0.00000 -0.00003 2.07232 + R110 2.60961 0.00040 0.00023 0.00000 0.00023 2.60984 + R111 2.68709 0.00089 0.00004 0.00000 0.00004 2.68712 + R112 2.67380 0.00266 0.00164 0.00000 0.00164 2.67544 + R113 2.04837 -0.00109 -0.00028 0.00000 -0.00028 2.04808 + R114 2.59755 -0.00104 -0.00082 0.00000 -0.00082 2.59673 + R115 2.05541 0.00014 0.00010 0.00000 0.00010 2.05551 + R116 2.68659 -0.00029 -0.00084 0.00000 -0.00084 2.68576 + R117 2.70467 0.00042 -0.00004 0.00000 -0.00005 2.70462 + R118 2.68353 -0.00133 -0.00111 0.00000 -0.00111 2.68242 + R119 2.05798 0.00009 0.00003 0.00000 0.00003 2.05801 + R120 2.60134 -0.00083 -0.00001 0.00000 -0.00001 2.60134 + R121 2.05505 -0.00216 -0.00093 0.00000 -0.00093 2.05411 + R122 2.68426 -0.00013 -0.00040 0.00000 -0.00040 2.68387 + R123 2.67680 -0.00010 -0.00038 0.00000 -0.00038 2.67642 + R124 2.05659 0.00011 -0.00002 0.00000 -0.00002 2.05656 + R125 2.60391 -0.00121 -0.00007 0.00000 -0.00007 2.60384 + R126 2.05842 0.00007 0.00003 0.00000 0.00003 2.05845 + R127 2.05699 0.00015 0.00006 0.00000 0.00006 2.05705 + R128 2.06908 0.00069 0.00003 0.00000 0.00003 2.06911 + R129 2.06419 0.00756 0.00421 0.00000 0.00421 2.06841 + R130 2.52659 0.04223 0.02287 0.00000 0.02287 2.54947 + R131 3.02356 0.03538 0.00000 0.00000 0.00000 3.02356 + R132 1.91217 0.00802 -0.00890 0.00000 -0.00890 1.90327 + R133 2.03736 -0.01764 -0.01495 0.00000 -0.01495 2.02241 + R134 2.67374 0.04821 0.02879 0.00000 0.02974 2.70348 + R135 2.80303 0.00253 0.00020 0.00000 0.00020 2.80323 + R136 2.79352 0.00693 0.00625 0.00000 0.00651 2.80003 + R137 2.07940 -0.00051 -0.00047 0.00000 -0.00047 2.07893 + R138 2.07642 -0.00041 -0.00200 0.00000 -0.00200 2.07441 + R139 2.06266 -0.00030 -0.00008 0.00000 -0.00008 2.06258 + R140 2.07753 0.01774 0.01111 0.00000 0.01111 2.08864 + R141 2.05928 0.00137 0.00262 0.00000 0.00276 2.06204 + R142 2.07416 -0.00036 -0.00278 0.00000 -0.00278 2.07138 + R143 2.60074 -0.00020 0.00014 0.00000 0.00014 2.60089 + R144 2.04892 0.00123 -0.00005 0.00000 -0.00005 2.04886 + R145 2.05630 -0.00003 -0.00004 0.00000 -0.00004 2.05626 + R146 2.67517 -0.00020 -0.00019 0.00000 -0.00019 2.67497 + R147 2.60269 0.00012 -0.00009 0.00000 -0.00009 2.60260 + R148 2.05853 -0.00013 -0.00004 0.00000 -0.00004 2.05848 + R149 2.05701 -0.00004 -0.00001 0.00000 -0.00001 2.05701 + A1 2.09640 -0.00043 -0.00139 0.00000 -0.00137 2.09502 + A2 2.08794 0.00024 0.00069 0.00000 0.00069 2.08863 + A3 2.09874 0.00020 0.00069 0.00000 0.00069 2.09943 + A4 2.08725 -0.00090 -0.00092 0.00000 -0.00089 2.08635 + A5 2.12458 0.00015 0.00018 0.00000 0.00017 2.12475 + A6 2.07135 0.00075 0.00074 0.00000 0.00072 2.07208 + A7 2.10978 0.00084 0.00333 0.00000 0.00327 2.11305 + A8 2.07682 0.00400 0.00308 0.00000 0.00299 2.07982 + A9 2.09630 -0.00482 -0.00645 0.00000 -0.00631 2.09000 + A10 2.07478 0.00064 -0.00232 0.00000 -0.00227 2.07251 + A11 2.07488 -0.00544 0.00114 0.00000 0.00104 2.07592 + A12 2.12968 0.00495 0.00127 0.00000 0.00132 2.13101 + A13 2.10308 0.00020 0.00145 0.00000 0.00144 2.10452 + A14 2.07838 -0.00003 -0.00147 0.00000 -0.00146 2.07692 + A15 2.10155 -0.00014 0.00004 0.00000 0.00005 2.10159 + A16 2.09470 -0.00032 -0.00014 0.00000 -0.00015 2.09455 + A17 2.09969 -0.00022 -0.00042 0.00000 -0.00041 2.09928 + A18 2.08876 0.00055 0.00056 0.00000 0.00056 2.08933 + A19 1.94916 0.00354 -0.01046 0.00000 -0.01028 1.93888 + A20 1.89047 -0.00597 -0.00716 0.00000 -0.00732 1.88315 + A21 1.83175 -0.00152 -0.00312 0.00000 -0.00274 1.82901 + A22 1.85363 0.01986 0.02367 0.00000 0.02376 1.87739 + A23 1.90182 0.00676 0.00642 0.00000 0.00626 1.90807 + A24 1.90818 -0.00187 -0.00093 0.00000 -0.00095 1.90723 + A25 2.06946 -0.01656 -0.01824 0.00000 -0.01832 2.05114 + A26 1.26895 -0.01210 -0.00545 0.00000 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Wed Oct 6 23:20:14 2021, MaxMem= 4294967296 cpu: 334.8 elap: 22.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.44D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.361781 -4.984251 -1.343636 + 2 6 0 -4.020726 -4.215480 -2.301425 + 3 6 0 -3.603409 -2.905866 -2.537983 + 4 6 0 -2.542675 -2.345302 -1.819032 + 5 6 0 -1.909020 -3.119657 -0.841185 + 6 6 0 -2.311516 -4.432685 -0.605979 + 7 1 0 -3.679169 -6.009906 -1.164466 + 8 1 0 -4.859493 -4.607924 -2.872006 + 9 1 0 -1.087226 -2.688827 -0.280638 + 10 1 0 -1.799431 -5.026888 0.148447 + 11 8 0 -4.266983 -2.152182 -3.467369 + 12 6 0 -4.650861 -0.872084 -2.920191 + 13 1 0 -5.203842 -1.054934 -1.990898 + 14 1 0 -5.325804 -0.441874 -3.663854 + 15 17 0 -3.821065 2.066984 -2.526112 + 16 6 0 -1.042768 2.628459 0.663529 + 17 7 0 -2.260618 2.087097 0.393552 + 18 1 0 -2.620422 2.206262 -0.555276 + 19 7 0 -0.301515 3.003886 -0.413728 + 20 1 0 -0.792901 2.952072 -1.311787 + 21 6 0 0.721919 4.053067 -0.367541 + 22 6 0 0.274496 5.118327 -1.387658 + 23 1 0 0.701105 4.474372 0.638547 + 24 6 0 3.154596 4.639438 -1.070275 + 25 6 0 1.307413 6.207407 -1.651668 + 26 1 0 0.040229 4.611890 -2.336741 + 27 1 0 -0.672128 5.547133 -1.034905 + 28 6 0 2.614967 5.588781 -2.134716 + 29 1 0 4.078116 4.149911 -1.404471 + 30 1 0 3.426885 5.225012 -0.184486 + 31 1 0 0.909491 6.913998 -2.391593 + 32 1 0 1.494828 6.784086 -0.732463 + 33 1 0 3.362224 6.363453 -2.350958 + 34 1 0 2.441394 5.045001 -3.076686 + 35 6 0 -3.160097 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7.286508 -1.152541 1.040424 + 90 1 0 6.033563 -2.195783 1.727643 + 91 6 0 6.272928 -2.400785 -0.429822 + 92 1 0 7.003066 -3.217694 -0.374035 + 93 1 0 5.278338 -2.827943 -0.600472 + 94 1 0 6.519855 -1.769045 -1.291516 + 95 8 0 5.445001 -0.048473 2.895364 + 96 6 0 3.416323 0.691368 -0.923001 + 97 6 0 2.890618 -0.584021 -0.856925 + 98 6 0 4.138497 1.080046 -2.084629 + 99 6 0 3.114466 -1.527283 -1.888711 + 100 1 0 2.327927 -0.892787 0.016381 + 101 6 0 4.338464 0.200437 -3.121223 + 102 1 0 4.572123 2.076426 -2.133089 + 103 6 0 2.665328 -2.871582 -1.783537 + 104 6 0 3.851721 -1.131056 -3.049687 + 105 1 0 4.903990 0.508858 -3.999341 + 106 6 0 2.915192 -3.777017 -2.789864 + 107 1 0 2.137244 -3.176711 -0.883775 + 108 6 0 4.084157 -2.086087 -4.074856 + 109 6 0 3.624121 -3.378853 -3.949514 + 110 1 0 2.568483 -4.804235 -2.695087 + 111 1 0 4.641141 -1.782749 -4.960464 + 112 1 0 3.811387 -4.102530 -4.740811 + 113 6 0 2.156737 3.534446 -0.669532 + 114 1 0 2.072074 2.838853 -1.510866 + 115 16 0 -0.488939 2.808623 2.260505 + 116 6 0 -2.041549 -0.967438 -2.205320 + 117 1 0 -1.486122 -1.027103 -3.146589 + 118 8 0 -1.346834 -0.279667 -1.275554 + 119 6 0 -3.308029 -0.066998 -2.586418 + 120 1 0 -3.376173 0.449360 -1.651494 + 121 6 0 -2.696563 0.685514 -3.638323 + 122 6 0 -2.802841 0.195864 -5.034546 + 123 1 0 -3.259424 0.989589 -5.644304 + 124 1 0 -1.793504 0.052592 -5.441639 + 125 1 0 -3.377760 -0.726571 -5.133992 + 126 6 0 -1.863832 1.891515 -3.420169 + 127 1 0 -1.256131 2.169620 -4.300489 + 128 1 0 -2.127343 2.950183 -3.398616 + 129 1 0 -1.203622 1.751785 -2.556405 + 130 1 0 -1.744658 -0.407471 -0.359153 + 131 6 0 2.769722 -3.247956 1.255475 + 132 6 0 2.929983 -4.566413 0.894543 + 133 1 0 3.567877 -2.531511 1.096830 + 134 1 0 3.864034 -4.900347 0.447268 + 135 6 0 0.693934 -5.086002 1.667368 + 136 6 0 1.879018 -5.493071 1.095835 + 137 1 0 -0.114515 -5.798386 1.827054 + 138 1 0 2.013234 -6.532111 0.800441 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0387298 0.0318972 0.0284490 + Leave Link 202 at Wed Oct 6 23:20:14 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13112.8469883255 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4002635124 Hartrees. + Nuclear repulsion after empirical dispersion term = 13112.4467248131 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7465 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.29D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 647 + GePol: Fraction of low-weight points (<1% of avg) = 8.67% + GePol: Cavity surface area = 929.988 Ang**2 + GePol: Cavity volume = 1274.821 Ang**3 + Leave Link 301 at Wed Oct 6 23:20:15 2021, MaxMem= 4294967296 cpu: 1.2 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.40D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1219 1195 1203 1203 1219 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 23:20:23 2021, MaxMem= 4294967296 cpu: 122.9 elap: 7.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 23:20:24 2021, MaxMem= 4294967296 cpu: 13.6 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996281 -0.033273 -0.053423 -0.058851 Ang= -9.89 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.84525229882 + Leave Link 401 at Wed Oct 6 23:20:43 2021, MaxMem= 4294967296 cpu: 288.3 elap: 18.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 920000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 167178675. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.77D-14 for 4356. + Iteration 1 A*A^-1 deviation from orthogonality is 6.02D-15 for 5919 928. + Iteration 1 A^-1*A deviation from unit magnitude is 1.77D-14 for 4356. + Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 4824 457. + E= -3704.67673742683 + DIIS: error= 8.00D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.67673742683 IErMin= 1 ErrMin= 8.00D-03 + ErrMax= 8.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-01 BMatP= 1.49D-01 + IDIUse=3 WtCom= 9.20D-01 WtEn= 8.00D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.556 Goal= None Shift= 0.000 + GapD= 0.556 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.18D-04 MaxDP=5.69D-02 OVMax= 6.74D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.17D-04 CP: 9.97D-01 + E= -3704.93115895087 Delta-E= -0.254421524038 Rises=F Damp=F + DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3704.93115895087 IErMin= 2 ErrMin= 1.12D-03 + ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 1.49D-01 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 + Coeff-Com: -0.439D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.434D-01 0.104D+01 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.40D-04 MaxDP=1.24D-02 DE=-2.54D-01 OVMax= 1.89D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.39D-04 CP: 9.96D-01 1.03D+00 + E= -3704.93189605106 Delta-E= -0.000737100192 Rises=F Damp=F + DIIS: error= 7.75D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3704.93189605106 IErMin= 3 ErrMin= 7.75D-04 + ErrMax= 7.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 2.64D-03 + IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 + Coeff-Com: -0.379D-01 0.586D+00 0.452D+00 + Coeff-En: 0.000D+00 0.431D+00 0.569D+00 + Coeff: -0.100D-01 0.472D+00 0.538D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=9.56D-05 MaxDP=9.10D-03 DE=-7.37D-04 OVMax= 1.64D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.56D-05 CP: 9.97D-01 1.06D+00 4.13D-01 + E= -3704.93463047461 Delta-E= -0.002734423557 Rises=F Damp=F + DIIS: error= 4.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3704.93463047461 IErMin= 4 ErrMin= 4.60D-04 + ErrMax= 4.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-04 BMatP= 2.64D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.60D-03 + Coeff-Com: -0.169D-01 0.224D+00 0.346D+00 0.447D+00 + Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00 + Coeff: -0.169D-01 0.223D+00 0.346D+00 0.448D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=3.29D-05 MaxDP=3.63D-03 DE=-2.73D-03 OVMax= 7.31D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.56D-05 CP: 9.96D-01 1.06D+00 5.73D-01 5.97D-01 + E= -3704.93541576745 Delta-E= -0.000785292839 Rises=F Damp=F + DIIS: error= 9.37D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.93541576745 IErMin= 5 ErrMin= 9.37D-05 + ErrMax= 9.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-05 BMatP= 8.14D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-02 0.148D-01 0.117D+00 0.267D+00 0.604D+00 + Coeff: -0.246D-02 0.148D-01 0.117D+00 0.267D+00 0.604D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=8.23D-06 MaxDP=9.16D-04 DE=-7.85D-04 OVMax= 1.45D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.60D-06 CP: 9.96D-01 1.06D+00 5.68D-01 6.85D-01 7.19D-01 + E= -3704.93545179652 Delta-E= -0.000036029061 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3704.93545179652 IErMin= 6 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 4.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D-03-0.153D-01 0.349D-01 0.115D+00 0.378D+00 0.487D+00 + Coeff: 0.291D-03-0.153D-01 0.349D-01 0.115D+00 0.378D+00 0.487D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=3.05D-06 MaxDP=3.69D-04 DE=-3.60D-05 OVMax= 6.20D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.59D-06 CP: 9.96D-01 1.06D+00 5.76D-01 6.86D-01 7.52D-01 + CP: 5.96D-01 + E= -3704.93545794195 Delta-E= -0.000006145434 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3704.93545794195 IErMin= 7 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 6.81D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.419D-03-0.107D-01 0.916D-02 0.408D-01 0.164D+00 0.284D+00 + Coeff-Com: 0.512D+00 + Coeff: 0.419D-03-0.107D-01 0.916D-02 0.408D-01 0.164D+00 0.284D+00 + Coeff: 0.512D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=8.29D-07 MaxDP=1.10D-04 DE=-6.15D-06 OVMax= 1.94D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.65D-07 CP: 9.96D-01 1.06D+00 5.77D-01 6.87D-01 7.57D-01 + CP: 6.08D-01 6.47D-01 + E= -3704.93545841038 Delta-E= -0.000000468433 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3704.93545841038 IErMin= 8 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 5.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-03-0.403D-02 0.687D-03 0.790D-02 0.428D-01 0.937D-01 + Coeff-Com: 0.289D+00 0.570D+00 + Coeff: 0.197D-03-0.403D-02 0.687D-03 0.790D-02 0.428D-01 0.937D-01 + Coeff: 0.289D+00 0.570D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.99D-07 MaxDP=3.85D-05 DE=-4.68D-07 OVMax= 6.42D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.26D-07 CP: 9.96D-01 1.06D+00 5.77D-01 6.88D-01 7.58D-01 + CP: 6.20D-01 7.09D-01 7.58D-01 + E= -3704.93545846058 Delta-E= -0.000000050200 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3704.93545846058 IErMin= 9 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 6.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.664D-04-0.109D-02-0.705D-03-0.416D-03 0.524D-02 0.205D-01 + Coeff-Com: 0.111D+00 0.347D+00 0.518D+00 + Coeff: 0.664D-04-0.109D-02-0.705D-03-0.416D-03 0.524D-02 0.205D-01 + Coeff: 0.111D+00 0.347D+00 0.518D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=1.89D-05 DE=-5.02D-08 OVMax= 2.12D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.07D-08 CP: 9.96D-01 1.06D+00 5.77D-01 6.88D-01 7.60D-01 + CP: 6.21D-01 7.16D-01 8.19D-01 7.13D-01 + E= -3704.93545847001 Delta-E= -0.000000009426 Rises=F Damp=F + DIIS: error= 5.58D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3704.93545847001 IErMin=10 ErrMin= 5.58D-07 + ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-10 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-05 0.730D-04-0.434D-03-0.144D-02-0.397D-02-0.451D-02 + Coeff-Com: 0.121D-01 0.929D-01 0.269D+00 0.636D+00 + Coeff: 0.412D-05 0.730D-04-0.434D-03-0.144D-02-0.397D-02-0.451D-02 + Coeff: 0.121D-01 0.929D-01 0.269D+00 0.636D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.53D-08 MaxDP=5.01D-06 DE=-9.43D-09 OVMax= 1.21D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.75D-08 CP: 9.96D-01 1.06D+00 5.77D-01 6.88D-01 7.60D-01 + CP: 6.22D-01 7.23D-01 8.42D-01 7.86D-01 7.26D-01 + E= -3704.93545846980 Delta-E= 0.000000000207 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3704.93545847001 IErMin=11 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 8.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-05 0.127D-03-0.198D-03-0.820D-03-0.273D-02-0.431D-02 + Coeff-Com: -0.152D-02 0.275D-01 0.113D+00 0.370D+00 0.499D+00 + Coeff: -0.269D-05 0.127D-03-0.198D-03-0.820D-03-0.273D-02-0.431D-02 + Coeff: -0.152D-02 0.275D-01 0.113D+00 0.370D+00 0.499D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.42D-08 MaxDP=2.32D-06 DE= 2.07D-10 OVMax= 2.79D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.87D-09 CP: 9.96D-01 1.06D+00 5.77D-01 6.88D-01 7.60D-01 + CP: 6.22D-01 7.24D-01 8.45D-01 7.90D-01 7.88D-01 + CP: 7.18D-01 + E= -3704.93545847110 Delta-E= -0.000000001302 Rises=F Damp=F + DIIS: error= 5.39D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3704.93545847110 IErMin=12 ErrMin= 5.39D-08 + ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-05 0.588D-04-0.464D-04-0.256D-03-0.952D-03-0.180D-02 + Coeff-Com: -0.238D-02 0.300D-02 0.245D-01 0.120D+00 0.268D+00 0.589D+00 + Coeff: -0.200D-05 0.588D-04-0.464D-04-0.256D-03-0.952D-03-0.180D-02 + Coeff: -0.238D-02 0.300D-02 0.245D-01 0.120D+00 0.268D+00 0.589D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=5.15D-09 MaxDP=5.63D-07 DE=-1.30D-09 OVMax= 1.63D-06 + + Error on total polarization charges = 0.01470 + SCF Done: E(RB3LYP) = -3704.93545847 A.U. after 12 cycles + NFock= 12 Conv=0.52D-08 -V/T= 2.0037 + KE= 3.691203544984D+03 PE=-3.488883297204D+04 EE= 1.438024724377D+04 + Leave Link 502 at Wed Oct 6 23:45:08 2021, MaxMem= 4294967296 cpu: 22994.5 elap: 1465.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 210 + Leave Link 701 at Wed Oct 6 23:45:31 2021, MaxMem= 4294967296 cpu: 361.3 elap: 22.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Wed Oct 6 23:45:31 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Wed Oct 6 23:49:23 2021, MaxMem= 4294967296 cpu: 3678.5 elap: 231.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.69693384D+00 9.47032830D-01-1.68222380D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000217145 -0.000332476 -0.000511636 + 2 6 0.000296111 0.000149098 0.001090849 + 3 6 0.000741254 -0.005388866 -0.006300048 + 4 6 -0.014980633 -0.007739977 -0.004848219 + 5 6 -0.000148847 -0.001079226 0.003410135 + 6 6 0.000832342 -0.000087132 -0.001712979 + 7 1 -0.000001445 -0.000067595 -0.000037838 + 8 1 0.000151588 -0.000294551 0.000119957 + 9 1 -0.000929403 0.000359375 -0.001988270 + 10 1 0.000151516 0.000383485 0.000549023 + 11 8 0.007484010 0.002363294 0.006180410 + 12 6 -0.031324246 -0.005152918 -0.012431455 + 13 1 -0.002266416 0.002826846 0.000771344 + 14 1 -0.006347022 0.006549688 -0.001355714 + 15 17 0.080027446 0.149398372 0.073322770 + 16 6 0.006891798 -0.000861040 -0.003128888 + 17 7 -0.009460033 0.012186358 0.001132539 + 18 1 0.002608738 -0.003368851 -0.004322420 + 19 7 0.003836327 0.000069787 0.002429764 + 20 1 -0.003140121 -0.001355968 -0.008728396 + 21 6 -0.004164073 0.001351684 0.004151558 + 22 6 0.000189153 0.001073228 -0.001757118 + 23 1 0.000431630 0.000335481 0.002297436 + 24 6 -0.000314295 0.000275243 -0.000467437 + 25 6 -0.000315825 0.001270789 0.001468846 + 26 1 -0.001616208 -0.000685625 0.001071359 + 27 1 0.000117495 0.000325196 -0.000723720 + 28 6 -0.000000426 -0.001064557 -0.000148357 + 29 1 0.000282576 0.000136091 0.000011841 + 30 1 0.000006395 -0.000132604 -0.000132289 + 31 1 -0.000086545 0.000241186 -0.000055955 + 32 1 0.000735766 0.000030917 0.000285600 + 33 1 0.000148290 -0.000036011 -0.000067261 + 34 1 0.000058815 -0.000014882 0.000020896 + 35 6 0.003703814 0.005377945 -0.005402023 + 36 1 -0.000745392 0.000944299 0.001108918 + 37 6 0.002389424 0.003852478 0.007971154 + 38 6 0.000763181 -0.003601821 0.002065470 + 39 6 -0.001000091 0.001345635 -0.001636994 + 40 1 -0.000345864 -0.000040564 0.000207863 + 41 1 0.000365905 0.000233791 -0.000887034 + 42 1 -0.000241994 -0.000092675 0.000203024 + 43 6 0.012617650 -0.002012358 -0.019384423 + 44 1 0.031558383 0.003180875 -0.024514635 + 45 1 0.003714394 0.002021965 -0.003586579 + 46 1 0.000486885 0.000639027 0.000738395 + 47 6 0.000542248 -0.000847582 -0.000511607 + 48 1 -0.000367929 0.000348315 0.000061120 + 49 1 -0.000047739 0.000720229 -0.000123118 + 50 1 -0.000334919 0.000020089 0.000326203 + 51 8 0.006032631 -0.015531324 -0.020904464 + 52 6 -0.000104558 0.000898371 0.001822993 + 53 6 0.001080004 0.001336010 0.000211185 + 54 6 0.001095760 -0.000474653 -0.000457480 + 55 6 -0.000155503 -0.000054092 0.000609741 + 56 1 0.000283824 -0.000097539 0.000236993 + 57 1 0.000571361 -0.000234247 -0.000338480 + 58 1 0.000106863 -0.000039281 -0.000021978 + 59 1 0.000175616 -0.000067713 -0.000044262 + 60 1 0.000066588 0.000010708 0.000038408 + 61 1 -0.000064243 -0.000118697 0.000074342 + 62 7 -0.002570711 -0.002888253 0.002171434 + 63 6 -0.000422132 -0.000076408 -0.000376505 + 64 1 -0.000625896 -0.000277032 0.000648151 + 65 1 0.000074327 -0.000089138 0.000280929 + 66 1 -0.000140556 0.000079080 -0.000014301 + 67 6 0.000581165 0.000498727 0.002382343 + 68 6 0.000404726 -0.000400084 0.000935780 + 69 6 0.000052721 0.000572975 0.000745526 + 70 6 0.000922024 0.000113315 0.000752101 + 71 1 -0.000149513 0.000256287 0.000764068 + 72 6 0.000450444 -0.000295026 -0.000974902 + 73 1 0.000124932 0.000419452 -0.000058529 + 74 6 -0.000753991 -0.000210228 -0.001048248 + 75 1 0.001475363 0.000360699 -0.001935737 + 76 7 -0.001170960 -0.000798671 -0.000574522 + 77 6 0.001659633 -0.000502271 -0.002009238 + 78 6 0.000902349 0.001783031 0.000207441 + 79 6 -0.000018997 0.000236784 0.001104305 + 80 6 -0.000027838 0.000309550 -0.000366700 + 81 1 0.000059313 0.000007091 0.000041228 + 82 6 -0.001913152 0.000976098 -0.000691365 + 83 1 -0.000265338 0.000025559 -0.000070607 + 84 1 -0.000564930 0.000158869 -0.000288907 + 85 1 -0.001517668 0.000127860 -0.000879657 + 86 6 0.000406612 -0.002334740 -0.001090038 + 87 8 0.000211612 -0.000281955 -0.000659072 + 88 6 0.000572188 -0.000323994 -0.000665203 + 89 1 -0.000220841 0.000074565 0.000082282 + 90 1 0.000618344 0.000118378 0.000177875 + 91 6 -0.000527098 0.000066517 -0.000321084 + 92 1 0.000087807 0.000009875 -0.000029418 + 93 1 -0.000698250 -0.000492431 0.000261911 + 94 1 0.000333632 -0.000109556 0.000129935 + 95 8 -0.000325349 0.000771791 0.000484479 + 96 6 -0.000001274 0.003226156 0.002783135 + 97 6 0.000256539 0.001311457 0.002891370 + 98 6 -0.000214243 0.000859300 0.000543182 + 99 6 0.000691192 -0.000136863 0.001214725 + 100 1 -0.001454478 0.001372170 0.002709793 + 101 6 -0.000080491 0.000156304 0.000180908 + 102 1 0.000044513 0.000130237 -0.000130085 + 103 6 0.003202667 0.001641699 0.005600928 + 104 6 -0.000168345 -0.000256135 0.000459734 + 105 1 -0.000076625 0.000049371 0.000059520 + 106 6 -0.000210133 0.001262970 -0.000418581 + 107 1 -0.001455333 0.001059339 0.007946631 + 108 6 0.000189378 -0.000718945 -0.000058646 + 109 6 -0.000960747 0.000311323 -0.000310812 + 110 1 0.000238951 -0.000129553 -0.000110492 + 111 1 0.000023272 0.000091992 0.000067624 + 112 1 -0.000103774 -0.000080793 0.000099002 + 113 6 0.003155435 -0.003424555 -0.000241932 + 114 1 0.001194648 -0.001125587 0.000074936 + 115 16 -0.000648224 -0.001916097 0.001504658 + 116 6 0.048099074 -0.025320696 0.024214602 + 117 1 -0.010546014 -0.011136474 -0.006845034 + 118 8 -0.028023148 0.002482980 -0.029159618 + 119 6 0.005901334 -0.102799665 -0.040079842 + 120 1 0.003789555 -0.026866876 -0.000895500 + 121 6 0.016740282 0.056180559 0.033136304 + 122 6 0.004585255 0.006959720 0.009236558 + 123 1 -0.000411918 -0.001535846 0.001056378 + 124 1 -0.001203201 0.000777488 -0.001936930 + 125 1 -0.000267791 0.000237524 -0.000680037 + 126 6 -0.125253313 -0.005831798 0.003052790 + 127 1 -0.017129165 -0.038351901 -0.000632764 + 128 1 0.019380479 0.001804219 -0.002694525 + 129 1 -0.005168084 -0.007723182 0.002884685 + 130 1 -0.002875642 0.002891801 0.012757294 + 131 6 0.001860321 -0.001590394 -0.008448245 + 132 6 0.001205660 -0.002035023 -0.005878588 + 133 1 -0.001844697 0.000208845 -0.000289086 + 134 1 -0.000040319 0.000275467 0.000403189 + 135 6 0.000044075 0.000552790 -0.000125630 + 136 6 -0.001075801 0.000006025 -0.000159084 + 137 1 -0.000205002 -0.000198576 -0.000446295 + 138 1 -0.000033705 0.000061471 0.000088966 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.149398372 RMS 0.013996501 + Leave Link 716 at Wed Oct 6 23:49:23 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.440648744 RMS 0.028014037 + Search for a local minimum. + Step number 4 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .28015D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 4 3 + ITU= 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00221 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00293 0.00331 0.00339 0.00372 0.00393 + Eigenvalues --- 0.00405 0.00472 0.00496 0.00604 0.00638 + Eigenvalues --- 0.00694 0.00718 0.00791 0.00856 0.00887 + Eigenvalues --- 0.00989 0.01017 0.01078 0.01119 0.01124 + Eigenvalues --- 0.01127 0.01256 0.01401 0.01421 0.01428 + Eigenvalues --- 0.01492 0.01600 0.01636 0.01659 0.01731 + Eigenvalues --- 0.01758 0.01771 0.01782 0.01787 0.01792 + Eigenvalues --- 0.01801 0.01806 0.01826 0.01848 0.01915 + Eigenvalues --- 0.01971 0.01978 0.01984 0.02001 0.02002 + Eigenvalues --- 0.02004 0.02012 0.02013 0.02048 0.02063 + Eigenvalues --- 0.02067 0.02077 0.02102 0.02103 0.02117 + Eigenvalues --- 0.02124 0.02125 0.02129 0.02135 0.02137 + Eigenvalues --- 0.02149 0.02149 0.02155 0.02157 0.02164 + Eigenvalues --- 0.02167 0.02171 0.02178 0.02178 0.02191 + Eigenvalues --- 0.02218 0.02227 0.02232 0.02253 0.02263 + Eigenvalues --- 0.02273 0.02274 0.02309 0.02459 0.02499 + Eigenvalues --- 0.02559 0.02675 0.02970 0.03115 0.03222 + Eigenvalues --- 0.03487 0.03544 0.03689 0.03838 0.03856 + Eigenvalues --- 0.03958 0.04264 0.04374 0.04420 0.04459 + Eigenvalues --- 0.04526 0.04559 0.04618 0.04682 0.04734 + Eigenvalues --- 0.04811 0.04867 0.04979 0.05024 0.05145 + Eigenvalues --- 0.05158 0.05290 0.05307 0.05320 0.05356 + Eigenvalues --- 0.05387 0.05436 0.05451 0.05478 0.05586 + Eigenvalues --- 0.05596 0.05642 0.05659 0.05665 0.05666 + Eigenvalues --- 0.05730 0.05742 0.05756 0.05774 0.05798 + Eigenvalues --- 0.05917 0.06027 0.06108 0.06207 0.06393 + Eigenvalues --- 0.06551 0.06640 0.06690 0.06706 0.06846 + Eigenvalues --- 0.06897 0.06982 0.07084 0.07184 0.07577 + Eigenvalues --- 0.07746 0.07871 0.07950 0.07979 0.08265 + Eigenvalues --- 0.08462 0.08477 0.08615 0.08916 0.09464 + Eigenvalues --- 0.09985 0.10067 0.10414 0.10583 0.11094 + Eigenvalues --- 0.11218 0.11540 0.11875 0.12005 0.12899 + Eigenvalues --- 0.13136 0.13239 0.13543 0.14077 0.14608 + Eigenvalues --- 0.14707 0.15034 0.15066 0.15666 0.15786 + Eigenvalues --- 0.15942 0.15983 0.15986 0.15988 0.15989 + Eigenvalues --- 0.15993 0.15996 0.15997 0.15997 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16217 0.17050 0.17612 0.17647 + Eigenvalues --- 0.17654 0.17685 0.18861 0.19714 0.20210 + Eigenvalues --- 0.21291 0.21346 0.21901 0.21978 0.21998 + Eigenvalues --- 0.21999 0.22000 0.22284 0.22285 0.22450 + Eigenvalues --- 0.22592 0.22676 0.22682 0.22855 0.23412 + Eigenvalues --- 0.23475 0.23501 0.23741 0.24171 0.24338 + Eigenvalues --- 0.24358 0.24550 0.24645 0.24677 0.24727 + Eigenvalues --- 0.24735 0.24831 0.24858 0.24913 0.24978 + Eigenvalues --- 0.24992 0.24997 0.24997 0.25000 0.25000 + Eigenvalues --- 0.25000 0.25543 0.26440 0.26765 0.27421 + Eigenvalues --- 0.27609 0.28229 0.28535 0.28647 0.28654 + Eigenvalues --- 0.28766 0.29057 0.29214 0.29341 0.29422 + Eigenvalues --- 0.29443 0.29452 0.29839 0.31128 0.31717 + Eigenvalues --- 0.32995 0.33100 0.33521 0.33528 0.33605 + Eigenvalues --- 0.33659 0.33687 0.33729 0.33853 0.33857 + Eigenvalues --- 0.33876 0.33881 0.33895 0.33909 0.33925 + Eigenvalues --- 0.33929 0.33930 0.33949 0.33953 0.33961 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34022 0.34033 + Eigenvalues --- 0.34055 0.34070 0.34096 0.34104 0.34108 + Eigenvalues --- 0.34118 0.34137 0.34141 0.34151 0.34152 + Eigenvalues --- 0.34208 0.34209 0.34209 0.34241 0.34254 + Eigenvalues --- 0.34345 0.34359 0.34399 0.34477 0.34556 + Eigenvalues --- 0.34578 0.34633 0.34690 0.34732 0.34820 + Eigenvalues --- 0.34888 0.34895 0.34900 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34989 0.35008 0.35009 0.35015 + Eigenvalues --- 0.35025 0.35031 0.35064 0.35091 0.35118 + Eigenvalues --- 0.35158 0.35169 0.35214 0.35482 0.35498 + Eigenvalues --- 0.35509 0.35566 0.35590 0.36463 0.36479 + Eigenvalues --- 0.36599 0.36661 0.36768 0.38317 0.38850 + Eigenvalues --- 0.39188 0.39562 0.39793 0.39860 0.40323 + Eigenvalues --- 0.40377 0.40893 0.40926 0.41337 0.41828 + Eigenvalues --- 0.41972 0.42023 0.42067 0.42312 0.42565 + Eigenvalues --- 0.42774 0.42789 0.42956 0.43008 0.44026 + Eigenvalues --- 0.44602 0.44741 0.45919 0.46523 0.46914 + Eigenvalues --- 0.46930 0.47565 0.47834 0.47847 0.48040 + Eigenvalues --- 0.48357 0.49036 0.49094 0.49134 0.49495 + Eigenvalues --- 0.49671 0.53581 0.53760 0.54313 0.57187 + Eigenvalues --- 0.59435 0.82563 0.95236 3.90471 23.03805 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.45064451D-01 EMin= 2.21165569D-03 + Quartic linear search produced a step of -0.64111. + Maximum step size ( 0.150) exceeded in Quadratic search. + -- Step size scaled by 0.197 + Iteration 1 RMS(Cart)= 0.12655894 RMS(Int)= 0.00267328 + Iteration 2 RMS(Cart)= 0.12131964 RMS(Int)= 0.00117197 + Iteration 3 RMS(Cart)= 0.00462089 RMS(Int)= 0.00004438 + Iteration 4 RMS(Cart)= 0.00000693 RMS(Int)= 0.00004436 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004436 + Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000331 + Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000366 + Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000395 + ITry= 1 IFail=0 DXMaxC= 1.61D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63383 0.00542 -0.00004 0.00041 0.00037 2.63420 + R2 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--------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.442329 -4.890634 -1.434354 + 2 6 0 -3.834173 -4.125975 -2.532023 + 3 6 0 -3.264724 -2.868574 -2.732139 + 4 6 0 -2.317175 -2.355412 -1.840993 + 5 6 0 -1.954110 -3.122167 -0.728664 + 6 6 0 -2.508930 -4.384291 -0.526587 + 7 1 0 -3.877675 -5.876510 -1.281560 + 8 1 0 -4.578660 -4.481668 -3.240820 + 9 1 0 -1.220811 -2.727479 -0.034344 + 10 1 0 -2.206263 -4.974768 0.336040 + 11 8 0 -3.665677 -2.115506 -3.802795 + 12 6 0 -4.029541 -0.778636 -3.394446 + 13 1 0 -4.765853 -0.862405 -2.586156 + 14 1 0 -4.504764 -0.337962 -4.273923 + 15 17 0 -3.037986 2.109320 -2.975681 + 16 6 0 -1.083033 2.698549 0.640947 + 17 7 0 -2.284146 2.157648 0.308761 + 18 1 0 -2.583830 2.265713 -0.661675 + 19 7 0 -0.292493 3.050295 -0.408321 + 20 1 0 -0.753849 2.991725 -1.320639 + 21 6 0 0.755345 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2.055948 + 75 1 0 1.956405 -0.512864 2.259986 + 76 7 0 2.689789 2.702397 0.527850 + 77 6 0 3.273106 1.454505 0.395850 + 78 6 0 2.944688 3.196083 1.816585 + 79 6 0 3.884967 1.144722 1.613515 + 80 6 0 3.658619 2.240616 2.493639 + 81 1 0 4.013985 2.316675 3.514263 + 82 6 0 2.492968 4.514212 2.354210 + 83 1 0 2.973898 4.668067 3.326134 + 84 1 0 2.764359 5.361711 1.714618 + 85 1 0 1.407800 4.532373 2.508263 + 86 6 0 4.755675 0.016178 1.945397 + 87 8 0 5.079846 -0.733144 0.866572 + 88 6 0 5.967838 -1.854018 1.059759 + 89 1 0 6.975785 -1.469048 1.261538 + 90 1 0 5.648946 -2.422061 1.941312 + 91 6 0 5.913274 -2.676603 -0.208028 + 92 1 0 6.590644 -3.535677 -0.126157 + 93 1 0 4.897527 -3.044854 -0.390830 + 94 1 0 6.213805 -2.075395 -1.074510 + 95 8 0 5.175624 -0.225467 3.065480 + 96 6 0 3.241684 0.589746 -0.800988 + 97 6 0 2.625660 -0.643862 -0.725169 + 98 6 0 3.993710 0.914643 -1.963288 + 99 6 0 2.783105 -1.610962 -1.746435 + 100 1 0 2.038537 -0.901951 0.148478 + 101 6 0 4.132426 0.012402 -2.990747 + 102 1 0 4.497194 1.877177 -2.019964 + 103 6 0 2.237006 -2.917987 -1.629137 + 104 6 0 3.550047 -1.279949 -2.908640 + 105 1 0 4.720907 0.270723 -3.869963 + 106 6 0 2.422901 -3.848583 -2.626122 + 107 1 0 1.686324 -3.175391 -0.727875 + 108 6 0 3.714645 -2.259319 -3.923986 + 109 6 0 3.161529 -3.513887 -3.787522 + 110 1 0 2.002487 -4.847063 -2.522683 + 111 1 0 4.294212 -2.005967 -4.810823 + 112 1 0 3.297573 -4.256906 -4.571347 + 113 6 0 2.170267 3.488764 -0.607004 + 114 1 0 2.068856 2.781240 -1.436610 + 115 16 0 -0.605223 2.890334 2.260723 + 116 6 0 -1.634030 -1.044439 -2.175777 + 117 1 0 -0.915511 -1.199507 -2.987953 + 118 8 0 -1.069977 -0.364316 -1.152332 + 119 6 0 -2.713927 -0.065740 -2.836057 + 120 1 0 -2.914943 0.506061 -1.955556 + 121 6 0 -1.844787 0.578703 -3.777868 + 122 6 0 -1.725162 0.021049 -5.147697 + 123 1 0 -1.982140 0.812831 -5.866893 + 124 1 0 -0.673195 -0.226173 -5.341730 + 125 1 0 -2.351314 -0.855928 -5.321087 + 126 6 0 -0.959403 1.722045 -3.452356 + 127 1 0 -0.169017 1.895066 -4.208112 + 128 1 0 -1.132022 2.796489 -3.528047 + 129 1 0 -0.491040 1.580001 -2.471221 + 130 1 0 -1.632775 -0.416448 -0.317502 + 131 6 0 2.710082 -3.047843 1.570522 + 132 6 0 2.919557 -4.361792 1.219008 + 133 1 0 3.504186 -2.316225 1.469610 + 134 1 0 3.888745 -4.677059 0.837777 + 135 6 0 0.644399 -4.924842 1.831414 + 136 6 0 1.874242 -5.308168 1.344123 + 137 1 0 -0.159924 -5.652525 1.931865 + 138 1 0 2.048078 -6.343580 1.056768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0385188 0.0335116 0.0302943 + Leave Link 202 at Wed Oct 6 23:49:28 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13249.9040304645 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4037389066 Hartrees. + Nuclear repulsion after empirical dispersion term = 13249.5002915580 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7366 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.20D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 581 + GePol: Fraction of low-weight points (<1% of avg) = 7.89% + GePol: Cavity surface area = 919.335 Ang**2 + GePol: Cavity volume = 1279.890 Ang**3 + Leave Link 301 at Wed Oct 6 23:49:28 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.37D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1215 1211 1211 1214 1215 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Wed Oct 6 23:49:39 2021, MaxMem= 4294967296 cpu: 161.0 elap: 10.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Oct 6 23:49:40 2021, MaxMem= 4294967296 cpu: 12.3 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998349 -0.022019 -0.023825 -0.047409 Ang= -6.59 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999416 0.010024 0.030245 0.012380 Ang= 3.92 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.59D-01 + Max alpha theta= 8.264 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Wed Oct 6 23:49:49 2021, MaxMem= 4294967296 cpu: 133.8 elap: 8.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 162773868. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.54D-14 for 3682. + Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 4313 1822. + Iteration 1 A^-1*A deviation from unit magnitude is 1.54D-14 for 3682. + Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 5569 1380. + E= -3704.97241151510 + DIIS: error= 2.54D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.97241151510 IErMin= 1 ErrMin= 2.54D-03 + ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.08D-02 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.934 Goal= None Shift= 0.000 + GapD= 78.934 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.28D-04 MaxDP=1.63D-02 OVMax= 1.95D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.28D-04 CP: 1.00D+00 + E= -3704.98855054500 Delta-E= -0.016139029900 Rises=F Damp=F + DIIS: error= 2.74D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3704.98855054500 IErMin= 2 ErrMin= 2.74D-04 + ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 1.08D-02 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 + Coeff-Com: -0.135D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.135D-01 0.101D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=4.03D-05 MaxDP=6.01D-03 DE=-1.61D-02 OVMax= 5.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.01D-05 CP: 1.00D+00 1.02D+00 + E= -3704.98837812342 Delta-E= 0.000172421587 Rises=F Damp=F + DIIS: error= 4.94D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3704.98855054500 IErMin= 2 ErrMin= 2.74D-04 + ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 2.81D-04 + IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 + Coeff-Com: -0.316D-01 0.610D+00 0.422D+00 + Coeff-En: 0.000D+00 0.603D+00 0.397D+00 + Coeff: -0.981D-02 0.605D+00 0.405D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.55D-05 MaxDP=4.66D-03 DE= 1.72D-04 OVMax= 5.07D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.24D-05 CP: 1.00D+00 1.03D+00 4.54D-01 + E= -3704.98888967283 Delta-E= -0.000511549413 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3704.98888967283 IErMin= 4 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 2.81D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.168D-01 0.263D+00 0.230D+00 0.523D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.168D-01 0.263D+00 0.230D+00 0.524D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.04D-06 MaxDP=6.72D-04 DE=-5.12D-04 OVMax= 1.04D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.70D-06 CP: 1.00D+00 1.04D+00 5.10D-01 7.60D-01 + E= -3704.98890986769 Delta-E= -0.000020194864 Rises=F Damp=F + DIIS: error= 4.01D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3704.98890986769 IErMin= 5 ErrMin= 4.01D-05 + ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.30D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-02 0.416D-01 0.563D-01 0.278D+00 0.628D+00 + Coeff: -0.371D-02 0.416D-01 0.563D-01 0.278D+00 0.628D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.92D-06 MaxDP=2.81D-04 DE=-2.02D-05 OVMax= 4.16D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.61D-06 CP: 1.00D+00 1.04D+00 5.09D-01 8.21D-01 8.51D-01 + E= -3704.98891206331 Delta-E= -0.000002195618 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3704.98891206331 IErMin= 6 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 2.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.182D-03-0.741D-02 0.587D-02 0.960D-01 0.360D+00 0.546D+00 + Coeff: -0.182D-03-0.741D-02 0.587D-02 0.960D-01 0.360D+00 0.546D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=7.66D-07 MaxDP=1.03D-04 DE=-2.20D-06 OVMax= 1.34D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.14D-07 CP: 1.00D+00 1.04D+00 5.10D-01 8.41D-01 8.80D-01 + CP: 6.95D-01 + E= -3704.98891236857 Delta-E= -0.000000305259 Rises=F Damp=F + DIIS: error= 6.87D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3704.98891236857 IErMin= 7 ErrMin= 6.87D-06 + ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 4.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.318D-03-0.975D-02-0.255D-02 0.287D-01 0.159D+00 0.343D+00 + Coeff-Com: 0.481D+00 + Coeff: 0.318D-03-0.975D-02-0.255D-02 0.287D-01 0.159D+00 0.343D+00 + Coeff: 0.481D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=3.76D-05 DE=-3.05D-07 OVMax= 4.84D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.06D-07 CP: 1.00D+00 1.04D+00 5.12D-01 8.41D-01 8.90D-01 + CP: 7.24D-01 6.66D-01 + E= -3704.98891242309 Delta-E= -0.000000054519 Rises=F Damp=F + DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3704.98891242309 IErMin= 8 ErrMin= 1.74D-06 + ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 6.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.199D-03-0.465D-02-0.182D-02 0.521D-02 0.515D-01 0.131D+00 + Coeff-Com: 0.264D+00 0.554D+00 + Coeff: 0.199D-03-0.465D-02-0.182D-02 0.521D-02 0.515D-01 0.131D+00 + Coeff: 0.264D+00 0.554D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=1.51D-05 DE=-5.45D-08 OVMax= 3.30D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.93D-08 CP: 1.00D+00 1.04D+00 5.12D-01 8.44D-01 8.93D-01 + CP: 7.38D-01 7.50D-01 7.84D-01 + E= -3704.98891242720 Delta-E= -0.000000004107 Rises=F Damp=F + DIIS: error= 5.95D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3704.98891242720 IErMin= 9 ErrMin= 5.95D-07 + ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.614D-04-0.101D-02-0.500D-03-0.225D-02 0.245D-02 0.149D-01 + Coeff-Com: 0.628D-01 0.342D+00 0.581D+00 + Coeff: 0.614D-04-0.101D-02-0.500D-03-0.225D-02 0.245D-02 0.149D-01 + Coeff: 0.628D-01 0.342D+00 0.581D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=4.76D-08 MaxDP=6.01D-06 DE=-4.11D-09 OVMax= 1.18D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.10D-08 CP: 1.00D+00 1.04D+00 5.12D-01 8.44D-01 8.96D-01 + CP: 7.45D-01 7.60D-01 8.94D-01 8.22D-01 + E= -3704.98891242821 Delta-E= -0.000000001015 Rises=F Damp=F + DIIS: error= 1.50D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3704.98891242821 IErMin=10 ErrMin= 1.50D-07 + ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 1.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.248D-05 0.175D-03 0.565D-04-0.203D-02-0.641D-02-0.130D-01 + Coeff-Com: -0.993D-02 0.101D+00 0.296D+00 0.634D+00 + Coeff: 0.248D-05 0.175D-03 0.565D-04-0.203D-02-0.641D-02-0.130D-01 + Coeff: -0.993D-02 0.101D+00 0.296D+00 0.634D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.70D-08 MaxDP=1.90D-06 DE=-1.01D-09 OVMax= 5.38D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.06D-08 CP: 1.00D+00 1.04D+00 5.12D-01 8.44D-01 8.97D-01 + CP: 7.47D-01 7.72D-01 9.25D-01 9.05D-01 8.15D-01 + E= -3704.98891242840 Delta-E= -0.000000000189 Rises=F Damp=F + DIIS: error= 6.58D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3704.98891242840 IErMin=11 ErrMin= 6.58D-08 + ErrMax= 6.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 9.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-05 0.184D-03 0.937D-04-0.785D-03-0.334D-02-0.819D-02 + Coeff-Com: -0.118D-01 0.227D-01 0.102D+00 0.354D+00 0.545D+00 + Coeff: -0.455D-05 0.184D-03 0.937D-04-0.785D-03-0.334D-02-0.819D-02 + Coeff: -0.118D-01 0.227D-01 0.102D+00 0.354D+00 0.545D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.53D-09 MaxDP=1.27D-06 DE=-1.89D-10 OVMax= 2.80D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.37D-09 CP: 1.00D+00 1.04D+00 5.12D-01 8.44D-01 8.97D-01 + CP: 7.47D-01 7.75D-01 9.35D-01 9.18D-01 8.99D-01 + CP: 7.52D-01 + E= -3704.98891242877 Delta-E= -0.000000000371 Rises=F Damp=F + DIIS: error= 1.99D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3704.98891242877 IErMin=12 ErrMin= 1.99D-08 + ErrMax= 1.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-05 0.899D-04 0.513D-04-0.184D-03-0.115D-02-0.333D-02 + Coeff-Com: -0.645D-02-0.223D-02 0.139D-01 0.107D+00 0.312D+00 0.581D+00 + Coeff: -0.326D-05 0.899D-04 0.513D-04-0.184D-03-0.115D-02-0.333D-02 + Coeff: -0.645D-02-0.223D-02 0.139D-01 0.107D+00 0.312D+00 0.581D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.63D-09 MaxDP=4.96D-07 DE=-3.71D-10 OVMax= 7.10D-07 + + Error on total polarization charges = 0.01457 + SCF Done: E(RB3LYP) = -3704.98891243 A.U. after 12 cycles + NFock= 12 Conv=0.26D-08 -V/T= 2.0038 + KE= 3.690901353167D+03 PE=-3.516295436216D+04 EE= 1.451756380501D+04 + Leave Link 502 at Thu Oct 7 00:14:49 2021, MaxMem= 4294967296 cpu: 23615.9 elap: 1499.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 209 + Leave Link 701 at Thu Oct 7 00:15:11 2021, MaxMem= 4294967296 cpu: 350.3 elap: 22.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 00:15:12 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 00:19:15 2021, MaxMem= 4294967296 cpu: 3834.6 elap: 243.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.76619493D+00 9.47775860D-01-1.56657049D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000020926 -0.000421160 -0.000525848 + 2 6 0.000106138 0.000099001 0.001197130 + 3 6 0.001882774 -0.004571680 -0.005765736 + 4 6 -0.013544101 -0.007514288 -0.006769155 + 5 6 -0.001110845 -0.001161363 0.003090178 + 6 6 0.000736414 0.000414191 -0.001246170 + 7 1 0.000033891 -0.000063619 -0.000011115 + 8 1 0.000144341 -0.000324799 0.000089825 + 9 1 -0.000364659 0.000338177 -0.001345833 + 10 1 0.000244071 0.000073584 0.000148195 + 11 8 0.006732116 0.001967368 0.006752259 + 12 6 -0.028629678 -0.005736570 -0.016238991 + 13 1 -0.001870810 0.003061608 0.000059624 + 14 1 -0.006118466 0.006027645 -0.001979287 + 15 17 0.092675392 0.145373852 0.060065046 + 16 6 0.004121184 -0.001341035 -0.003567742 + 17 7 -0.005477829 0.010795478 0.002262796 + 18 1 0.001483145 -0.003942800 -0.003287770 + 19 7 0.004688109 0.002167113 0.002849385 + 20 1 -0.002816568 -0.001070358 -0.007679884 + 21 6 -0.003227235 0.000438723 0.003111677 + 22 6 0.000832367 0.000677818 -0.001562799 + 23 1 0.000634832 0.000302883 0.001317403 + 24 6 -0.000082301 0.000156624 -0.000641690 + 25 6 -0.000411239 0.000696185 0.001217395 + 26 1 -0.001334470 -0.000611709 0.000884793 + 27 1 -0.000022186 0.000347776 -0.000530196 + 28 6 0.000094373 -0.000751946 -0.000138642 + 29 1 0.000232504 0.000065313 0.000093202 + 30 1 -0.000021591 -0.000086936 -0.000086875 + 31 1 -0.000041446 0.000161392 -0.000077019 + 32 1 0.000615454 -0.000050120 0.000160685 + 33 1 0.000162157 0.000011044 -0.000029471 + 34 1 -0.000007132 -0.000007967 0.000033822 + 35 6 0.002476324 0.003191710 -0.004224783 + 36 1 -0.000983500 0.000821328 0.000731173 + 37 6 0.002140028 0.001244286 0.006635335 + 38 6 -0.001181635 -0.001582137 0.001289295 + 39 6 -0.000464952 0.000625589 -0.000669863 + 40 1 -0.000263902 -0.000026042 0.000070906 + 41 1 0.000045687 -0.000021877 -0.000289074 + 42 1 -0.000086454 -0.000050258 0.000081647 + 43 6 0.002325979 0.001248764 -0.002764841 + 44 1 0.007903076 0.001141752 -0.004535722 + 45 1 0.000652196 0.000788894 -0.000743303 + 46 1 0.000192414 0.000181683 0.000221963 + 47 6 0.000776033 -0.000916651 -0.000334198 + 48 1 -0.000367700 0.000197797 0.000225132 + 49 1 -0.000258659 0.000413896 -0.000038870 + 50 1 -0.000262647 0.000084688 0.000246942 + 51 8 0.006268325 -0.009339969 -0.015971691 + 52 6 -0.000238647 0.000330352 0.001381953 + 53 6 0.000502069 0.000685665 0.000513681 + 54 6 0.000863129 -0.000308055 -0.000164655 + 55 6 -0.000186873 -0.000033692 0.000254759 + 56 1 0.000163458 0.000030452 0.000142066 + 57 1 0.000278947 0.000019720 -0.000204329 + 58 1 0.000090001 -0.000003798 -0.000043505 + 59 1 0.000108587 -0.000039499 0.000002472 + 60 1 0.000061377 0.000018153 0.000020187 + 61 1 -0.000027437 -0.000075215 0.000032321 + 62 7 -0.001640706 -0.001390633 0.001079030 + 63 6 -0.000363566 -0.000064109 -0.000128305 + 64 1 -0.000638411 -0.000390133 0.000494990 + 65 1 0.000012182 -0.000088385 0.000193216 + 66 1 -0.000042089 0.000097865 -0.000076507 + 67 6 0.000307792 0.000370565 0.001818081 + 68 6 0.000297995 -0.000250554 0.000666634 + 69 6 0.000165173 0.000207724 0.000502294 + 70 6 0.000458470 0.000493088 0.000473450 + 71 1 -0.000029846 0.000214682 0.000637810 + 72 6 0.000377349 -0.000204667 -0.001210999 + 73 1 0.000016462 0.000048254 -0.000049217 + 74 6 0.000069032 -0.000798232 -0.001188300 + 75 1 0.001438403 0.000063874 -0.001094545 + 76 7 -0.001166257 -0.000821115 -0.000164643 + 77 6 0.001097451 -0.000635986 -0.001275732 + 78 6 0.000455383 0.001069630 -0.000122385 + 79 6 -0.000664014 0.000200511 0.001066236 + 80 6 -0.000000615 0.000434881 -0.000373307 + 81 1 0.000075423 0.000008090 0.000027817 + 82 6 -0.001156861 0.000415286 -0.000126052 + 83 1 -0.000117579 0.000024239 -0.000012096 + 84 1 -0.000375105 0.000133604 -0.000171377 + 85 1 -0.000753286 0.000079508 -0.000492277 + 86 6 -0.000394807 -0.000127440 -0.001360626 + 87 8 -0.000426909 0.000055575 0.000057463 + 88 6 -0.001201737 -0.000490594 -0.000715099 + 89 1 0.000004499 0.000062652 0.000060637 + 90 1 0.000023446 0.000126566 -0.000007629 + 91 6 -0.000390320 0.000141926 0.000321237 + 92 1 0.000057924 0.000064741 -0.000069478 + 93 1 -0.001446226 0.000107748 0.000587325 + 94 1 0.000170147 -0.000038138 0.000028833 + 95 8 -0.000105662 0.000402212 0.000595175 + 96 6 -0.000078426 0.001863296 0.001901818 + 97 6 0.000480807 0.001402684 0.001891116 + 98 6 -0.000316243 0.000691829 0.000404573 + 99 6 0.000877419 0.000074555 0.000776489 + 100 1 -0.000972238 0.001130113 0.002819396 + 101 6 0.000047016 0.000329466 0.000220915 + 102 1 -0.000053735 0.000124850 -0.000111330 + 103 6 0.003011879 0.001094595 0.002551235 + 104 6 0.000154553 -0.000261299 0.000395315 + 105 1 -0.000080838 0.000040004 0.000058791 + 106 6 0.000134259 0.000960266 -0.000389056 + 107 1 0.000178644 0.000627175 0.004102442 + 108 6 0.000158259 -0.000662902 0.000121639 + 109 6 -0.000793869 0.000441777 -0.000227184 + 110 1 0.000153588 0.000001443 -0.000089387 + 111 1 -0.000005630 0.000056235 0.000070553 + 112 1 -0.000066319 -0.000094359 0.000063138 + 113 6 0.002235744 -0.002390664 -0.000355346 + 114 1 0.000658225 -0.000732260 0.000056818 + 115 16 -0.000259493 -0.000826528 0.001760552 + 116 6 0.043680642 -0.022348779 0.027799445 + 117 1 -0.008775747 -0.011423518 -0.009620493 + 118 8 -0.021644626 0.003076954 -0.030972400 + 119 6 0.017790226 -0.100876480 -0.045547511 + 120 1 0.009116315 -0.018048034 -0.002324923 + 121 6 0.010077201 0.056813672 0.034397556 + 122 6 0.003828963 0.006748633 0.010514459 + 123 1 -0.000485544 -0.001570996 0.000921642 + 124 1 -0.000611694 0.000866550 -0.002337357 + 125 1 -0.000278303 0.000115520 -0.000591368 + 126 6 -0.122033721 -0.016639179 -0.014169783 + 127 1 -0.012795095 -0.038158388 -0.004932317 + 128 1 0.019354824 0.002799775 0.000585057 + 129 1 -0.004895337 -0.007239816 0.001718838 + 130 1 -0.005098432 0.000990837 0.012589078 + 131 6 -0.000010838 -0.001282322 -0.004999636 + 132 6 0.000677654 -0.000603053 -0.003472660 + 133 1 0.001732778 -0.000675614 0.000823791 + 134 1 0.000609448 0.000035634 0.000077648 + 135 6 -0.000065962 0.000050714 0.000136405 + 136 6 -0.000470998 -0.000125029 -0.000281211 + 137 1 -0.000128111 -0.000105290 -0.000139077 + 138 1 0.000006615 0.000057735 0.000116484 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.145373852 RMS 0.013579111 + Leave Link 716 at Thu Oct 7 00:19:16 2021, MaxMem= 4294967296 cpu: 15.9 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.102672353 RMS 0.012924142 + Search for a local minimum. + Step number 5 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12802D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 1 4 3 5 + DE= -4.02D-02 DEPred=-5.17D-02 R= 7.77D-01 + TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 2.5227D-01 7.4275D-01 + Trust test= 7.77D-01 RLast= 2.48D-01 DXMaxT set to 2.52D-01 + ITU= 1 0 0 -1 0 + Use linear search instead of GDIIS. + Linear search step of 0.374 exceeds DXMaxT= 0.252 but not scaled. + Quartic linear search produced a step of 1.74748. + Iteration 1 RMS(Cart)= 0.16734536 RMS(Int)= 0.00305394 + Iteration 2 RMS(Cart)= 0.02302143 RMS(Int)= 0.00044756 + Iteration 3 RMS(Cart)= 0.00020994 RMS(Int)= 0.00044139 + Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00044139 + Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00002705 + Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00002971 + Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00003137 + Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003192 + Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003209 + ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63420 0.00199 0.00075 0.00000 0.00077 2.63497 + R2 2.63998 0.00068 0.00058 0.00000 0.00057 2.64055 + R3 2.05696 0.00007 0.00036 0.00000 0.00036 2.05732 + R4 2.63573 0.00060 0.00135 0.00000 0.00138 2.63711 + R5 2.05552 0.00024 0.00059 0.00000 0.00059 2.05611 + R6 2.64246 -0.00057 -0.00825 0.00000 -0.00821 2.63425 + R7 2.58705 0.00913 -0.00010 0.00000 0.00026 2.58730 + R8 2.64360 -0.00088 -0.00326 0.00000 -0.00328 2.64031 + R9 2.86430 -0.00383 -0.00079 0.00000 -0.00113 2.86317 + R10 2.63318 0.00052 0.00349 0.00000 0.00346 2.63664 + R11 2.04893 0.00132 0.00063 0.00000 0.00063 2.04956 + R12 2.05659 -0.00016 0.00061 0.00000 0.00061 2.05720 + R13 2.72957 0.00182 0.00050 0.00000 0.00061 2.73018 + R14 2.07225 -0.00115 -0.00063 0.00000 -0.00063 2.07162 + R15 2.06449 -0.00053 -0.00186 0.00000 -0.00186 2.06263 + R16 3.01816 -0.03013 -0.05864 0.00000 -0.05853 2.95963 + R17 4.16400 0.09261 0.21778 0.00000 0.21823 4.38223 + R18 3.96843 0.03201 0.00000 0.00000 -0.00001 3.96842 + R19 4.09583 0.08047 0.13038 0.00000 0.12982 4.22565 + R20 3.96843 0.01816 0.00000 0.00000 -0.00001 3.96842 + R21 2.56724 -0.00441 0.00141 0.00000 0.00141 2.56865 + R22 2.57006 0.00858 0.00468 0.00000 0.00468 2.57473 + R23 3.21185 -0.00184 -0.00481 0.00000 -0.00481 3.20704 + R24 1.93014 -0.00339 -0.01073 0.00000 -0.01073 1.91941 + R25 2.74496 0.00677 0.00311 0.00000 0.00311 2.74807 + R26 1.93511 -0.00806 -0.00873 0.00000 -0.00873 1.92637 + R27 2.77005 0.00429 0.00182 0.00000 0.00182 2.77187 + R28 2.91236 0.00290 -0.00028 0.00000 -0.00028 2.91208 + R29 2.06128 -0.00089 -0.00069 0.00000 -0.00069 2.06059 + R30 2.93344 0.00279 0.00114 0.00000 0.00113 2.93458 + R31 2.88045 -0.00123 -0.00024 0.00000 -0.00024 2.88021 + R32 2.08075 0.00091 0.00189 0.00000 0.00189 2.08264 + R33 2.07394 0.00023 0.00082 0.00000 0.00082 2.07475 + R34 2.88217 -0.00259 0.00061 0.00000 0.00061 2.88278 + R35 2.07365 -0.00021 -0.00041 0.00000 -0.00041 2.07325 + R36 2.07154 0.00002 0.00001 0.00000 0.00001 2.07155 + R37 2.91316 0.00092 -0.00018 0.00000 -0.00018 2.91297 + R38 2.88389 -0.00649 0.00072 0.00000 0.00072 2.88461 + R39 2.07450 0.00004 0.00001 0.00000 0.00001 2.07451 + R40 2.08090 -0.00022 -0.00039 0.00000 -0.00039 2.08051 + R41 2.07460 -0.00014 -0.00022 0.00000 -0.00022 2.07437 + R42 2.08140 0.00003 -0.00003 0.00000 -0.00003 2.08137 + R43 2.06369 0.00007 0.00003 0.00000 0.00003 2.06372 + R44 2.88638 0.01652 0.00085 0.00000 0.00085 2.88723 + R45 2.95685 0.00389 0.00106 0.00000 0.00106 2.95791 + R46 2.35376 0.01511 -0.00542 0.00000 -0.00542 2.34835 + R47 2.53499 0.00496 0.00181 0.00000 0.00181 2.53680 + R48 2.90438 -0.00020 -0.00047 0.00000 -0.00047 2.90391 + R49 2.90576 -0.00735 -0.00089 0.00000 -0.00089 2.90486 + R50 2.90784 -0.00017 0.00031 0.00000 0.00031 2.90814 + R51 2.07268 -0.00002 -0.00041 0.00000 -0.00041 2.07228 + R52 2.07443 0.00022 -0.00001 0.00000 -0.00001 2.07442 + R53 2.07314 -0.00004 -0.00003 0.00000 -0.00003 2.07311 + R54 2.07261 -0.00860 -0.00019 0.00000 -0.00019 2.07243 + R55 2.06818 -0.00057 -0.00101 0.00000 -0.00101 2.06717 + R56 2.07519 0.00030 -0.00002 0.00000 -0.00002 2.07516 + R57 2.07493 -0.00002 -0.00036 0.00000 -0.00036 2.07456 + R58 2.07142 0.00024 0.00062 0.00000 0.00062 2.07204 + R59 2.07427 -0.00008 -0.00024 0.00000 -0.00024 2.07402 + R60 2.89668 0.02758 0.01376 0.00000 0.01376 2.91044 + R61 2.94078 0.00030 0.00002 0.00000 0.00002 2.94080 + R62 2.83635 0.00913 0.00140 0.00000 0.00140 2.83775 + R63 2.89542 -0.00042 -0.00025 0.00000 -0.00025 2.89517 + R64 2.89061 -0.00441 -0.00001 0.00000 -0.00001 2.89060 + R65 2.87900 -0.00266 -0.00093 0.00000 -0.00093 2.87807 + R66 2.07603 0.00016 0.00022 0.00000 0.00022 2.07625 + R67 2.06385 -0.00020 -0.00024 0.00000 -0.00024 2.06361 + R68 2.78798 0.00224 0.00073 0.00000 0.00073 2.78872 + R69 2.88444 -0.00356 -0.00034 0.00000 -0.00034 2.88410 + R70 2.07515 0.00010 0.00008 0.00000 0.00008 2.07523 + R71 2.06743 -0.00002 -0.00007 0.00000 -0.00007 2.06736 + R72 2.06987 0.00002 0.00007 0.00000 0.00007 2.06994 + R73 2.07213 0.00002 0.00001 0.00000 0.00001 2.07214 + R74 2.06563 0.00066 0.00047 0.00000 0.00047 2.06610 + R75 2.07081 -0.00003 -0.00010 0.00000 -0.00010 2.07071 + R76 2.07170 0.00003 0.00016 0.00000 0.00016 2.07185 + R77 2.60385 -0.00111 -0.00021 0.00000 -0.00021 2.60364 + R78 2.68798 -0.00230 -0.00045 0.00000 -0.00045 2.68753 + R79 2.68340 -0.00459 0.00027 0.00000 0.00027 2.68368 + R80 2.05398 -0.00014 -0.00023 0.00000 -0.00023 2.05376 + R81 2.59436 0.00088 -0.00026 0.00000 -0.00026 2.59410 + R82 2.05296 0.00005 -0.00019 0.00000 -0.00019 2.05277 + R83 2.70232 -0.00213 0.00030 0.00000 0.00030 2.70262 + R84 2.68466 -0.00008 -0.00007 0.00000 -0.00007 2.68459 + R85 2.68463 0.00326 -0.00031 0.00000 -0.00031 2.68432 + R86 2.05824 -0.00118 -0.00019 0.00000 -0.00019 2.05805 + R87 2.68056 -0.00066 0.00026 0.00000 0.00026 2.68082 + R88 2.61501 -0.01954 0.00237 0.00000 0.00237 2.61738 + R89 2.65205 -0.00298 0.00150 0.00000 0.00150 2.65355 + R90 2.78769 -0.01497 -0.00083 0.00000 -0.00083 2.78686 + R91 2.64092 -0.00180 0.00081 0.00000 0.00081 2.64173 + R92 2.79093 0.00577 0.00122 0.00000 0.00122 2.79215 + R93 2.59176 0.00813 -0.00112 0.00000 -0.00112 2.59064 + R94 2.82231 0.00036 0.00052 0.00000 0.00052 2.82283 + R95 2.69035 0.01016 -0.00003 0.00000 -0.00003 2.69031 + R96 2.76565 0.00132 0.00131 0.00000 0.00131 2.76696 + R97 2.04732 -0.00004 0.00002 0.00000 0.00002 2.04734 + R98 2.06975 0.00005 -0.00003 0.00000 -0.00003 2.06972 + R99 2.07094 0.00018 0.00019 0.00000 0.00019 2.07113 + R100 2.07152 -0.00076 -0.00035 0.00000 -0.00035 2.07117 + R101 2.55668 0.00106 -0.00064 0.00000 -0.00064 2.55604 + R102 2.30619 -0.00064 0.00001 0.00000 0.00001 2.30620 + R103 2.72685 0.00109 0.00020 0.00000 0.00020 2.72705 + R104 2.07429 -0.00001 0.00013 0.00000 0.00013 2.07442 + R105 2.07139 -0.00003 0.00012 0.00000 0.00012 2.07150 + R106 2.85774 0.00055 0.00011 0.00000 0.00011 2.85785 + R107 2.07314 -0.00006 0.00002 0.00000 0.00002 2.07317 + R108 2.07075 -0.00115 -0.00021 0.00000 -0.00021 2.07054 + R109 2.07230 -0.00008 -0.00008 0.00000 -0.00008 2.07221 + R110 2.60962 0.00015 0.00001 0.00000 0.00001 2.60962 + R111 2.68716 0.00136 0.00014 0.00000 0.00014 2.68730 + R112 2.67452 0.00390 0.00125 0.00000 0.00125 2.67577 + R113 2.04805 -0.00268 -0.00055 0.00000 -0.00055 2.04750 + R114 2.59722 -0.00146 -0.00057 0.00000 -0.00057 2.59666 + R115 2.05553 0.00013 0.00022 0.00000 0.00022 2.05575 + R116 2.68600 0.00009 -0.00103 0.00000 -0.00103 2.68497 + R117 2.70468 0.00039 0.00001 0.00000 0.00001 2.70469 + R118 2.68320 -0.00202 -0.00058 0.00000 -0.00058 2.68262 + R119 2.05803 0.00010 0.00010 0.00000 0.00010 2.05813 + R120 2.60107 -0.00079 -0.00048 0.00000 -0.00048 2.60058 + R121 2.05432 -0.00283 -0.00127 0.00000 -0.00127 2.05304 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 00:19:21 2021, MaxMem= 4294967296 cpu: 73.9 elap: 5.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 2.74D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.418774 -5.270337 -1.552101 + 2 6 0 -3.139673 -4.556530 -2.508680 + 3 6 0 -2.910632 -3.188175 -2.658867 + 4 6 0 -1.987659 -2.514624 -1.860341 + 5 6 0 -1.291278 -3.236747 -0.887847 + 6 6 0 -1.500183 -4.607648 -0.733852 + 7 1 0 -2.585619 -6.340062 -1.437667 + 8 1 0 -3.881405 -5.037054 -3.143327 + 9 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7.113857 -0.483479 0.879311 + 90 1 0 5.979019 -1.621533 1.619948 + 91 6 0 6.163762 -1.833218 -0.542501 + 92 1 0 6.963429 -2.583253 -0.503134 + 93 1 0 5.205163 -2.346941 -0.675519 + 94 1 0 6.326401 -1.193878 -1.418432 + 95 8 0 5.254006 0.478965 2.785923 + 96 6 0 3.002335 1.019564 -0.959476 + 97 6 0 2.572796 -0.290293 -0.876985 + 98 6 0 3.638913 1.462390 -2.151500 + 99 6 0 2.813675 -1.212955 -1.923697 + 100 1 0 2.073414 -0.640011 0.018706 + 101 6 0 3.853369 0.601328 -3.200649 + 102 1 0 3.996419 2.487871 -2.214808 + 103 6 0 2.464267 -2.585111 -1.806039 + 104 6 0 3.466870 -0.761919 -3.114668 + 105 1 0 4.353762 0.951691 -4.102327 + 106 6 0 2.731036 -3.467405 -2.827917 + 107 1 0 2.000389 -2.929283 -0.885886 + 108 6 0 3.719027 -1.695074 -4.154839 + 109 6 0 3.357257 -3.017205 -4.016006 + 110 1 0 2.461670 -4.516705 -2.723735 + 111 1 0 4.211970 -1.350702 -5.063178 + 112 1 0 3.558615 -3.723869 -4.819267 + 113 6 0 1.525233 3.727914 -0.658050 + 114 1 0 1.479291 3.017333 -1.490279 + 115 16 0 -0.882464 2.673531 2.374959 + 116 6 0 -1.696762 -1.057336 -2.155802 + 117 1 0 -1.073528 -1.003616 -3.061629 + 118 8 0 -1.133535 -0.325877 -1.132149 + 119 6 0 -3.048050 -0.302795 -2.561621 + 120 1 0 -3.223399 0.119913 -1.613367 + 121 6 0 -2.581845 0.662801 -3.567015 + 122 6 0 -2.609876 0.205808 -4.979384 + 123 1 0 -3.202916 0.920889 -5.567662 + 124 1 0 -1.592122 0.260257 -5.383397 + 125 1 0 -3.011235 -0.801249 -5.104502 + 126 6 0 -1.947071 1.994817 -3.361360 + 127 1 0 -1.369144 2.360168 -4.249409 + 128 1 0 -2.451712 2.963487 -3.321516 + 129 1 0 -1.267388 1.969271 -2.503983 + 130 1 0 -1.558498 -0.568863 -0.258236 + 131 6 0 3.438629 -2.402878 1.130626 + 132 6 0 3.872466 -3.635107 0.698182 + 133 1 0 4.056978 -1.521696 0.996323 + 134 1 0 4.844202 -3.734187 0.218649 + 135 6 0 1.825049 -4.668846 1.478174 + 136 6 0 3.054635 -4.778076 0.867362 + 137 1 0 1.196384 -5.548151 1.612373 + 138 1 0 3.404114 -5.746994 0.515367 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0392428 0.0336458 0.0305576 + Leave Link 202 at Thu Oct 7 00:19:21 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13314.5294218946 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4115061229 Hartrees. + Nuclear repulsion after empirical dispersion term = 13314.1179157717 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7298 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.29D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 620 + GePol: Fraction of low-weight points (<1% of avg) = 8.50% + GePol: Cavity surface area = 899.359 Ang**2 + GePol: Cavity volume = 1263.118 Ang**3 + Leave Link 301 at Thu Oct 7 00:19:21 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.29D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1230 1230 1230 1230 1230 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 00:19:32 2021, MaxMem= 4294967296 cpu: 174.9 elap: 11.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 00:19:33 2021, MaxMem= 4294967296 cpu: 11.4 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.995350 -0.020138 -0.043267 -0.083669 Ang= -11.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.90994771026 + Leave Link 401 at Thu Oct 7 00:19:53 2021, MaxMem= 4294967296 cpu: 304.6 elap: 19.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159782412. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.38D-14 for 5024. + Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 5615 2728. + Iteration 1 A^-1*A deviation from unit magnitude is 2.38D-14 for 5024. + Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 6833 1370. + E= -3704.92073728916 + DIIS: error= 4.42D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.92073728916 IErMin= 1 ErrMin= 4.42D-03 + ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-02 BMatP= 5.64D-02 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + GapD= 0.520 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.84D-04 MaxDP=3.24D-02 OVMax= 4.00D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.84D-04 CP: 9.99D-01 + E= -3705.01562535989 Delta-E= -0.094888070736 Rises=F Damp=F + DIIS: error= 4.69D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.01562535989 IErMin= 2 ErrMin= 4.69D-04 + ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-04 BMatP= 5.64D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.69D-03 + Coeff-Com: -0.430D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.428D-01 0.104D+01 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=7.74D-05 MaxDP=5.50D-03 DE=-9.49D-02 OVMax= 8.15D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.62D-05 CP: 9.99D-01 1.03D+00 + E= -3705.01588966271 Delta-E= -0.000264302817 Rises=F Damp=F + DIIS: error= 9.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.01588966271 IErMin= 2 ErrMin= 4.69D-04 + ErrMax= 9.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 8.82D-04 + IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 + Coeff-Com: -0.358D-01 0.601D+00 0.435D+00 + Coeff-En: 0.000D+00 0.425D+00 0.575D+00 + Coeff: -0.888D-02 0.468D+00 0.540D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=5.47D-05 MaxDP=4.69D-03 DE=-2.64D-04 OVMax= 8.04D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.38D-05 CP: 9.99D-01 1.04D+00 4.46D-01 + E= -3705.01670405880 Delta-E= -0.000814396088 Rises=F Damp=F + DIIS: error= 6.65D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.01670405880 IErMin= 2 ErrMin= 4.69D-04 + ErrMax= 6.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 8.82D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.65D-03 + Coeff-Com: -0.147D-01 0.198D+00 0.369D+00 0.448D+00 + Coeff-En: 0.000D+00 0.000D+00 0.287D+00 0.713D+00 + Coeff: -0.146D-01 0.196D+00 0.369D+00 0.449D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=2.69D-03 DE=-8.14D-04 OVMax= 3.80D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.94D-06 CP: 9.99D-01 1.04D+00 6.07D-01 5.99D-01 + E= -3705.01711073943 Delta-E= -0.000406680636 Rises=F Damp=F + DIIS: error= 1.18D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.01711073943 IErMin= 5 ErrMin= 1.18D-04 + ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 4.53D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 + Coeff-Com: -0.295D-02 0.217D-01 0.145D+00 0.257D+00 0.580D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.294D-02 0.216D-01 0.145D+00 0.256D+00 0.580D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=4.42D-06 MaxDP=6.71D-04 DE=-4.07D-04 OVMax= 8.30D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.60D-06 CP: 9.99D-01 1.04D+00 6.20D-01 6.31D-01 7.90D-01 + E= -3705.01712155561 Delta-E= -0.000010816173 Rises=F Damp=F + DIIS: error= 4.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.01712155561 IErMin= 6 ErrMin= 4.49D-05 + ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 1.50D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-03-0.131D-01 0.409D-01 0.100D+00 0.363D+00 0.508D+00 + Coeff: 0.108D-03-0.131D-01 0.409D-01 0.100D+00 0.363D+00 0.508D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.12D-06 MaxDP=2.28D-04 DE=-1.08D-05 OVMax= 2.90D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.10D-06 CP: 9.99D-01 1.04D+00 6.25D-01 6.51D-01 7.93D-01 + CP: 5.46D-01 + E= -3705.01712386770 Delta-E= -0.000002312092 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.01712386770 IErMin= 7 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-03-0.107D-01 0.928D-02 0.337D-01 0.157D+00 0.301D+00 + Coeff-Com: 0.509D+00 + Coeff: 0.406D-03-0.107D-01 0.928D-02 0.337D-01 0.157D+00 0.301D+00 + Coeff: 0.509D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=6.32D-07 MaxDP=4.55D-05 DE=-2.31D-06 OVMax= 1.20D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.12D-07 CP: 9.99D-01 1.04D+00 6.25D-01 6.51D-01 8.05D-01 + CP: 6.14D-01 6.43D-01 + E= -3705.01712411429 Delta-E= -0.000000246586 Rises=F Damp=F + DIIS: error= 2.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.01712411429 IErMin= 8 ErrMin= 2.34D-06 + ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 2.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-03-0.446D-02 0.598D-03 0.741D-02 0.456D-01 0.107D+00 + Coeff-Com: 0.286D+00 0.557D+00 + Coeff: 0.212D-03-0.446D-02 0.598D-03 0.741D-02 0.456D-01 0.107D+00 + Coeff: 0.286D+00 0.557D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.29D-07 MaxDP=2.13D-05 DE=-2.47D-07 OVMax= 5.21D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.75D-07 CP: 9.99D-01 1.04D+00 6.25D-01 6.52D-01 8.06D-01 + CP: 6.12D-01 7.11D-01 7.07D-01 + E= -3705.01712413817 Delta-E= -0.000000023883 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.01712413817 IErMin= 9 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-09 BMatP= 2.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.672D-04-0.107D-02-0.106D-02-0.703D-03 0.335D-02 0.172D-01 + Coeff-Com: 0.942D-01 0.342D+00 0.546D+00 + Coeff: 0.672D-04-0.107D-02-0.106D-02-0.703D-03 0.335D-02 0.172D-01 + Coeff: 0.942D-01 0.342D+00 0.546D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=8.85D-06 DE=-2.39D-08 OVMax= 2.00D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.18D-08 CP: 9.99D-01 1.04D+00 6.25D-01 6.52D-01 8.08D-01 + CP: 6.17D-01 7.14D-01 7.99D-01 6.93D-01 + E= -3705.01712414246 Delta-E= -0.000000004289 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.01712414246 IErMin=10 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 4.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.721D-05 0.421D-04-0.615D-03-0.132D-02-0.430D-02-0.598D-02 + Coeff-Com: 0.106D-01 0.107D+00 0.288D+00 0.607D+00 + Coeff: 0.721D-05 0.421D-04-0.615D-03-0.132D-02-0.430D-02-0.598D-02 + Coeff: 0.106D-01 0.107D+00 0.288D+00 0.607D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=2.39D-06 DE=-4.29D-09 OVMax= 5.82D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.03D-08 CP: 9.99D-01 1.04D+00 6.25D-01 6.52D-01 8.08D-01 + CP: 6.16D-01 7.23D-01 8.10D-01 7.59D-01 7.43D-01 + E= -3705.01712414403 Delta-E= -0.000000001572 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.01712414403 IErMin=11 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 4.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-05 0.127D-03-0.216D-03-0.619D-03-0.261D-02-0.500D-02 + Coeff-Com: -0.385D-02 0.241D-01 0.102D+00 0.349D+00 0.536D+00 + Coeff: -0.259D-05 0.127D-03-0.216D-03-0.619D-03-0.261D-02-0.500D-02 + Coeff: -0.385D-02 0.241D-01 0.102D+00 0.349D+00 0.536D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.03D-08 MaxDP=9.64D-07 DE=-1.57D-09 OVMax= 2.10D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.85D-09 CP: 9.99D-01 1.04D+00 6.25D-01 6.52D-01 8.08D-01 + CP: 6.17D-01 7.23D-01 8.16D-01 7.66D-01 7.97D-01 + CP: 6.95D-01 + E= -3705.01712414360 Delta-E= 0.000000000429 Rises=F Damp=F + DIIS: error= 2.83D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -3705.01712414403 IErMin=12 ErrMin= 2.83D-08 + ErrMax= 2.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 6.76D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D-05 0.686D-04-0.599D-04-0.218D-03-0.106D-02-0.229D-02 + Coeff-Com: -0.344D-02 0.236D-02 0.269D-01 0.133D+00 0.295D+00 0.550D+00 + Coeff: -0.228D-05 0.686D-04-0.599D-04-0.218D-03-0.106D-02-0.229D-02 + Coeff: -0.344D-02 0.236D-02 0.269D-01 0.133D+00 0.295D+00 0.550D+00 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=3.44D-09 MaxDP=2.24D-07 DE= 4.29D-10 OVMax= 5.51D-07 + + Error on total polarization charges = 0.01445 + SCF Done: E(RB3LYP) = -3705.01712414 A.U. after 12 cycles + NFock= 12 Conv=0.34D-08 -V/T= 2.0038 + KE= 3.690860836135D+03 PE=-3.529228043218D+04 EE= 1.458228455613D+04 + Leave Link 502 at Thu Oct 7 00:45:36 2021, MaxMem= 4294967296 cpu: 24111.8 elap: 1543.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 202 + Leave Link 701 at Thu Oct 7 00:46:00 2021, MaxMem= 4294967296 cpu: 375.0 elap: 23.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 00:46:00 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 00:50:05 2021, MaxMem= 4294967296 cpu: 3896.6 elap: 245.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.86093447D+00 8.06155631D-01-1.52439955D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000364866 0.000346732 -0.000222592 + 2 6 -0.000095268 0.000304862 0.001652922 + 3 6 0.001822249 -0.006308178 -0.002978381 + 4 6 -0.012183259 -0.003599949 -0.007161478 + 5 6 -0.001074109 -0.001926763 0.000768011 + 6 6 -0.000146136 0.000961338 -0.000936742 + 7 1 -0.000034177 0.000115200 -0.000003379 + 8 1 -0.000056204 -0.000227477 -0.000023566 + 9 1 -0.000033619 0.000132000 -0.001580351 + 10 1 -0.000044370 0.000449494 0.000263016 + 11 8 0.004600343 0.003504525 0.004260022 + 12 6 -0.017496749 -0.000417437 -0.004498321 + 13 1 -0.001127147 0.004002286 0.001311426 + 14 1 -0.001767233 0.005314253 -0.001717700 + 15 17 0.088580356 0.083950768 0.042761682 + 16 6 0.003178932 -0.002520413 -0.002083609 + 17 7 -0.006317450 0.014786628 -0.000297557 + 18 1 0.001822717 -0.002155059 0.000389204 + 19 7 0.005695122 0.004297476 -0.003056245 + 20 1 -0.001330801 -0.000116594 -0.007691735 + 21 6 -0.002831353 -0.000628585 0.003485096 + 22 6 0.001437042 0.000157800 -0.000665905 + 23 1 0.000471810 0.000580163 0.001254055 + 24 6 -0.000004021 0.000014271 -0.001269822 + 25 6 -0.000521707 0.000559263 0.001239369 + 26 1 -0.001525150 0.000157878 0.000075366 + 27 1 -0.000211810 0.000147783 -0.000470468 + 28 6 0.000351736 -0.000828493 -0.000262282 + 29 1 0.000044918 0.000023665 0.000187011 + 30 1 -0.000025317 -0.000074310 -0.000146680 + 31 1 -0.000085492 0.000169434 -0.000075769 + 32 1 0.000498431 0.000017117 0.000070532 + 33 1 0.000084753 0.000006742 -0.000067300 + 34 1 0.000059829 -0.000004015 0.000027517 + 35 6 0.001902493 0.004366772 -0.006344623 + 36 1 -0.001774852 0.000996262 0.000893472 + 37 6 0.004696994 0.005881655 0.006880862 + 38 6 -0.001931837 -0.001976233 0.001594227 + 39 6 -0.000643121 0.000792256 -0.000802265 + 40 1 -0.000294865 -0.000261248 -0.000036837 + 41 1 0.000060014 0.000015223 -0.000338046 + 42 1 -0.000088550 -0.000052875 0.000094834 + 43 6 0.002839541 0.001130228 -0.003619008 + 44 1 0.012834248 0.002034478 -0.008780804 + 45 1 0.001177807 0.000480669 -0.001459269 + 46 1 0.000338771 0.000160933 0.000185775 + 47 6 0.000269127 -0.000666644 -0.000178785 + 48 1 -0.000258080 0.000231544 0.000007207 + 49 1 -0.000040131 0.000208115 -0.000287388 + 50 1 -0.000147591 0.000045037 0.000283264 + 51 8 0.006022021 -0.017404109 -0.017929127 + 52 6 -0.000398521 0.000492085 0.001730172 + 53 6 0.000703036 0.000960146 0.000938568 + 54 6 0.001259011 -0.000445589 -0.000255050 + 55 6 -0.000382308 -0.000115146 0.000314562 + 56 1 0.000085099 0.000048419 0.000255017 + 57 1 0.000319864 0.000108848 -0.000125157 + 58 1 0.000106887 0.000016827 -0.000083174 + 59 1 0.000148695 -0.000082602 -0.000000774 + 60 1 0.000105720 0.000000462 0.000068912 + 61 1 0.000008878 -0.000139527 0.000029615 + 62 7 -0.002035090 -0.002341976 0.002221765 + 63 6 -0.000543416 -0.000171816 -0.000337355 + 64 1 -0.000522029 -0.000239265 0.000369575 + 65 1 0.000005654 -0.000187776 0.000207066 + 66 1 -0.000090392 0.000098038 0.000039674 + 67 6 0.000562377 0.000439048 0.002387104 + 68 6 0.000561205 -0.000261009 0.001180588 + 69 6 0.000096229 0.000080788 0.000202294 + 70 6 0.000168147 0.001334196 0.000612080 + 71 1 0.000155445 0.000102342 0.000706240 + 72 6 0.001924246 -0.000124485 -0.003678871 + 73 1 -0.000158971 -0.000094975 0.000047178 + 74 6 0.001937925 -0.003769689 -0.003669661 + 75 1 0.004533108 -0.000600026 -0.001763994 + 76 7 -0.002645393 -0.001935630 -0.000688087 + 77 6 0.001254810 0.000211243 -0.001148511 + 78 6 0.000642698 0.001060475 0.000344373 + 79 6 -0.002992951 0.000095524 0.001382004 + 80 6 -0.000100112 0.000466940 -0.000847821 + 81 1 0.000109850 -0.000079018 0.000041717 + 82 6 -0.001596685 0.000502239 0.000052032 + 83 1 -0.000142332 -0.000012027 -0.000035812 + 84 1 -0.000361881 0.000038418 -0.000149123 + 85 1 -0.000727442 -0.000048739 -0.000535990 + 86 6 -0.002919388 0.004715261 -0.003897118 + 87 8 -0.008054203 0.003696142 0.001011747 + 88 6 -0.006789251 -0.001828829 -0.002761955 + 89 1 0.000330858 0.000266973 0.000353088 + 90 1 -0.001104089 0.000340125 0.000174586 + 91 6 -0.003280932 0.002112105 0.003969660 + 92 1 -0.000073636 0.000081663 -0.000085814 + 93 1 -0.010300438 0.003149971 0.002714326 + 94 1 -0.000698383 0.000128858 -0.000411429 + 95 8 0.000160594 -0.000067753 0.001915306 + 96 6 -0.001056884 0.001945160 0.002572391 + 97 6 0.000686740 0.002907535 0.003868928 + 98 6 -0.000827965 0.000699753 0.000345072 + 99 6 0.000394414 0.000797458 0.001578328 + 100 1 -0.002789112 0.002211521 0.006947389 + 101 6 -0.000196913 0.000430025 0.000362356 + 102 1 -0.000028731 0.000131640 -0.000097944 + 103 6 0.003269067 0.001238482 0.003615739 + 104 6 0.000441379 -0.000499863 0.000075202 + 105 1 -0.000049757 0.000025631 0.000076396 + 106 6 0.000300093 0.000978150 -0.000100240 + 107 1 0.000565995 0.000548564 0.005491154 + 108 6 -0.000040354 -0.000835570 0.000322274 + 109 6 -0.000741498 0.000402481 -0.000360233 + 110 1 0.000124917 0.000065446 -0.000141368 + 111 1 -0.000013563 0.000054246 0.000051217 + 112 1 -0.000043125 -0.000072957 0.000018689 + 113 6 0.003358073 -0.002039946 -0.000171066 + 114 1 0.000765215 -0.000664517 -0.000143869 + 115 16 -0.000164523 0.000015789 0.000002591 + 116 6 0.026375174 -0.010028297 0.017719241 + 117 1 -0.006385566 -0.005948329 -0.009334791 + 118 8 -0.019364908 -0.005630859 -0.010719009 + 119 6 -0.021581417 -0.085952873 -0.029611615 + 120 1 0.008913203 0.001230780 -0.007221476 + 121 6 0.032139584 0.050279579 0.023881150 + 122 6 0.005490516 0.006788048 0.010457963 + 123 1 -0.000765042 -0.001641894 0.001452497 + 124 1 -0.001422021 -0.000628476 -0.001787111 + 125 1 -0.001395273 -0.000169151 0.000422051 + 126 6 -0.111702007 -0.005472763 -0.001059201 + 127 1 -0.004661937 -0.030473081 -0.008870695 + 128 1 0.013103688 -0.005541511 -0.003565847 + 129 1 -0.004599910 -0.007669111 0.004464274 + 130 1 -0.003145991 0.001907151 0.009747463 + 131 6 0.002500632 -0.002974689 -0.008385318 + 132 6 0.005983291 -0.003664646 -0.007206323 + 133 1 0.013744605 -0.005113729 0.002808854 + 134 1 0.007376387 -0.001931333 -0.002320250 + 135 6 -0.000007390 -0.000703658 0.000493090 + 136 6 -0.000261977 -0.000084547 -0.001257674 + 137 1 0.000048951 -0.000109629 -0.000118901 + 138 1 0.000067453 0.000018267 0.000206235 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.111702007 RMS 0.010887624 + Leave Link 716 at Thu Oct 7 00:50:05 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.322857574 RMS 0.035297820 + Search for a local minimum. + Step number 6 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .35338D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 5 6 + ITU= 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00129 0.00228 0.00243 0.00257 0.00266 + Eigenvalues --- 0.00274 0.00311 0.00339 0.00372 0.00384 + Eigenvalues --- 0.00395 0.00415 0.00496 0.00604 0.00636 + Eigenvalues --- 0.00695 0.00745 0.00797 0.00856 0.00883 + Eigenvalues --- 0.00989 0.01031 0.01086 0.01104 0.01120 + Eigenvalues --- 0.01175 0.01232 0.01325 0.01416 0.01430 + Eigenvalues --- 0.01454 0.01504 0.01608 0.01668 0.01690 + Eigenvalues --- 0.01755 0.01771 0.01785 0.01786 0.01791 + Eigenvalues --- 0.01794 0.01804 0.01806 0.01830 0.01852 + Eigenvalues --- 0.01927 0.01978 0.01983 0.01993 0.02000 + Eigenvalues --- 0.02001 0.02003 0.02012 0.02013 0.02033 + Eigenvalues --- 0.02063 0.02067 0.02081 0.02090 0.02103 + Eigenvalues --- 0.02117 0.02124 0.02126 0.02130 0.02135 + Eigenvalues --- 0.02137 0.02149 0.02151 0.02154 0.02156 + Eigenvalues --- 0.02164 0.02166 0.02171 0.02178 0.02178 + Eigenvalues --- 0.02189 0.02212 0.02220 0.02234 0.02253 + Eigenvalues --- 0.02263 0.02275 0.02308 0.02422 0.02476 + Eigenvalues --- 0.02660 0.02831 0.02979 0.03113 0.03290 + Eigenvalues --- 0.03523 0.03625 0.03893 0.03902 0.03932 + Eigenvalues --- 0.04258 0.04288 0.04337 0.04361 0.04561 + Eigenvalues --- 0.04602 0.04616 0.04652 0.04742 0.04810 + Eigenvalues --- 0.04865 0.04947 0.04954 0.05144 0.05176 + Eigenvalues --- 0.05241 0.05278 0.05311 0.05347 0.05351 + Eigenvalues --- 0.05376 0.05443 0.05483 0.05577 0.05597 + Eigenvalues --- 0.05633 0.05657 0.05666 0.05685 0.05694 + Eigenvalues --- 0.05738 0.05772 0.05774 0.05798 0.05892 + Eigenvalues --- 0.05961 0.06084 0.06141 0.06299 0.06347 + Eigenvalues --- 0.06395 0.06408 0.06672 0.06825 0.06858 + Eigenvalues --- 0.06975 0.07074 0.07180 0.07341 0.07577 + Eigenvalues --- 0.07802 0.07859 0.07890 0.07961 0.08259 + Eigenvalues --- 0.08460 0.08598 0.08686 0.08871 0.09180 + Eigenvalues --- 0.09639 0.10443 0.10555 0.10771 0.11224 + Eigenvalues --- 0.11410 0.11693 0.11904 0.11992 0.12041 + Eigenvalues --- 0.13152 0.13538 0.13644 0.14094 0.14646 + Eigenvalues --- 0.14668 0.15357 0.15489 0.15729 0.15811 + Eigenvalues --- 0.15904 0.15979 0.15984 0.15988 0.15988 + Eigenvalues --- 0.15991 0.15993 0.15996 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16003 0.16073 0.16317 0.17342 0.17625 + Eigenvalues --- 0.17743 0.18294 0.18953 0.19897 0.20208 + Eigenvalues --- 0.21326 0.21360 0.21901 0.21996 0.21998 + Eigenvalues --- 0.22000 0.22195 0.22282 0.22304 0.22585 + Eigenvalues --- 0.22667 0.22677 0.22794 0.23080 0.23418 + Eigenvalues --- 0.23496 0.23669 0.23813 0.24242 0.24342 + Eigenvalues --- 0.24412 0.24557 0.24652 0.24697 0.24728 + Eigenvalues --- 0.24734 0.24787 0.24844 0.24911 0.24991 + Eigenvalues --- 0.24992 0.24994 0.24996 0.24999 0.25000 + Eigenvalues --- 0.25546 0.26440 0.26617 0.27421 0.27583 + Eigenvalues --- 0.28225 0.28537 0.28640 0.28654 0.28766 + Eigenvalues --- 0.29040 0.29214 0.29339 0.29371 0.29430 + Eigenvalues --- 0.29452 0.29818 0.31128 0.31709 0.32987 + Eigenvalues --- 0.33100 0.33521 0.33528 0.33605 0.33658 + Eigenvalues --- 0.33686 0.33728 0.33853 0.33858 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33925 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33952 0.33953 0.34005 + Eigenvalues --- 0.34008 0.34012 0.34021 0.34032 0.34055 + Eigenvalues --- 0.34070 0.34095 0.34104 0.34107 0.34118 + Eigenvalues --- 0.34126 0.34134 0.34141 0.34151 0.34155 + Eigenvalues --- 0.34208 0.34209 0.34217 0.34244 0.34255 + Eigenvalues --- 0.34345 0.34392 0.34477 0.34556 0.34578 + Eigenvalues --- 0.34633 0.34690 0.34798 0.34888 0.34893 + Eigenvalues --- 0.34894 0.34900 0.34925 0.34927 0.34983 + Eigenvalues --- 0.34989 0.35006 0.35008 0.35015 0.35023 + Eigenvalues --- 0.35030 0.35064 0.35091 0.35118 0.35158 + Eigenvalues --- 0.35160 0.35214 0.35473 0.35498 0.35508 + Eigenvalues --- 0.35565 0.35590 0.36369 0.36413 0.36597 + Eigenvalues --- 0.36661 0.36757 0.38276 0.38816 0.39187 + Eigenvalues --- 0.39597 0.39764 0.39792 0.40286 0.40361 + Eigenvalues --- 0.40890 0.40919 0.40950 0.41828 0.41964 + Eigenvalues --- 0.42014 0.42064 0.42303 0.42562 0.42766 + Eigenvalues --- 0.42783 0.42953 0.43012 0.43999 0.44613 + Eigenvalues --- 0.44726 0.45920 0.46523 0.46875 0.46929 + Eigenvalues --- 0.47563 0.47827 0.47834 0.48041 0.48312 + Eigenvalues --- 0.49035 0.49093 0.49131 0.49493 0.49663 + Eigenvalues --- 0.53462 0.53670 0.54312 0.57166 0.58775 + Eigenvalues --- 0.82508 0.95235 3.82313 8.47123 32.03124 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.43522243D-01 EMin= 1.29072831D-03 + Quartic linear search produced a step of -0.09390. + Maximum step size ( 0.252) exceeded in Quadratic search. + -- Step size scaled by 0.366 + Iteration 1 RMS(Cart)= 0.18227230 RMS(Int)= 0.00219117 + Iteration 2 RMS(Cart)= 0.02511683 RMS(Int)= 0.00006670 + Iteration 3 RMS(Cart)= 0.00017023 RMS(Int)= 0.00005122 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005122 + Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000375 + Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000416 + Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000455 + Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000475 + ITry= 1 IFail=0 DXMaxC= 7.98D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63497 0.00246 -0.00007 0.00115 0.00108 2.63605 + R2 2.64055 0.00089 -0.00005 0.00074 0.00069 2.64124 + R3 2.05732 -0.00011 -0.00003 0.00017 0.00014 2.05746 + R4 2.63711 -0.00036 -0.00013 0.00068 0.00055 2.63766 + R5 2.05611 0.00001 -0.00006 0.00037 0.00032 2.05643 + R6 2.63425 0.00342 0.00077 -0.00453 -0.00375 2.63050 + R7 2.58730 0.01073 -0.00002 0.00387 0.00387 2.59117 + R8 2.64031 0.00039 0.00031 -0.00170 -0.00139 2.63892 + R9 2.86317 -0.00446 0.00011 -0.00265 -0.00256 2.86061 + R10 2.63664 -0.00149 -0.00033 0.00173 0.00141 2.63805 + R11 2.04956 0.00121 -0.00006 0.00119 0.00113 2.05069 + R12 2.05720 -0.00045 -0.00006 0.00014 0.00008 2.05728 + R13 2.73018 -0.00034 -0.00006 0.00102 0.00098 2.73116 + R14 2.07162 -0.00157 0.00006 -0.00095 -0.00089 2.07073 + R15 2.06263 0.00031 0.00017 -0.00102 -0.00084 2.06179 + R16 2.95963 -0.01820 0.00550 -0.04155 -0.03605 2.92358 + R17 4.38223 0.05449 -0.02049 0.12053 0.09992 4.48216 + R18 3.96842 0.02135 0.00000 0.00000 0.00001 3.96843 + R19 4.22565 0.06551 -0.01219 0.09348 0.08116 4.30681 + R20 3.96842 0.01650 0.00000 0.00000 0.00000 3.96842 + R21 2.56865 0.02612 -0.00013 -0.00247 -0.00260 2.56605 + R22 2.57473 0.03811 -0.00044 0.00094 0.00050 2.57523 + R23 3.20704 0.00002 0.00045 -0.00298 -0.00253 3.20451 + R24 1.91941 0.00047 0.00101 -0.00582 -0.00482 1.91460 + R25 2.74807 0.04062 -0.00029 -0.00130 -0.00159 2.74647 + R26 1.92637 -0.00773 0.00082 -0.00869 -0.00787 1.91850 + R27 2.77187 0.03852 -0.00017 0.00180 0.00163 2.77350 + R28 2.91208 0.01315 0.00003 0.00047 0.00050 2.91258 + R29 2.06059 -0.00069 0.00006 -0.00086 -0.00080 2.05979 + R30 2.93458 0.06308 -0.00011 -0.00475 -0.00486 2.92972 + R31 2.88021 -0.00708 0.00002 -0.00032 -0.00029 2.87992 + R32 2.08264 -0.00020 -0.00018 0.00129 0.00112 2.08376 + R33 2.07475 -0.00006 -0.00008 0.00042 0.00034 2.07509 + R34 2.88278 -0.01222 -0.00006 -0.00020 -0.00026 2.88252 + R35 2.07325 -0.00004 0.00004 -0.00030 -0.00027 2.07298 + R36 2.07155 0.00008 0.00000 0.00005 0.00005 2.07159 + R37 2.91297 0.00806 0.00002 -0.00023 -0.00022 2.91276 + R38 2.88461 -0.05170 -0.00007 0.00130 0.00124 2.88584 + R39 2.07451 0.00004 0.00000 0.00002 0.00002 2.07453 + R40 2.08051 -0.00010 0.00004 -0.00029 -0.00025 2.08025 + R41 2.07437 -0.00008 0.00002 -0.00018 -0.00016 2.07421 + R42 2.08137 0.00003 0.00000 0.00003 0.00003 2.08140 + R43 2.06372 0.00011 0.00000 0.00005 0.00005 2.06377 + R44 2.88723 0.03781 -0.00008 0.01286 0.01278 2.90002 + R45 2.95791 0.00512 -0.00010 0.00158 0.00148 2.95939 + R46 2.34835 0.03262 0.00051 0.00075 0.00126 2.34960 + R47 2.53680 0.02368 -0.00017 -0.00397 -0.00414 2.53266 + R48 2.90391 -0.00016 0.00004 -0.00037 -0.00032 2.90358 + R49 2.90486 -0.01153 0.00008 -0.00061 -0.00053 2.90433 + R50 2.90814 -0.00022 -0.00003 -0.00015 -0.00018 2.90797 + R51 2.07228 0.00024 0.00004 -0.00015 -0.00011 2.07217 + R52 2.07442 0.00028 0.00000 0.00006 0.00006 2.07448 + R53 2.07311 -0.00004 0.00000 -0.00003 -0.00002 2.07308 + R54 2.07243 -0.01482 0.00002 -0.00055 -0.00053 2.07189 + R55 2.06717 -0.00009 0.00009 -0.00078 -0.00068 2.06649 + R56 2.07516 0.00041 0.00000 0.00015 0.00015 2.07531 + R57 2.07456 0.00016 0.00003 -0.00017 -0.00014 2.07443 + R58 2.07204 -0.00012 -0.00006 0.00045 0.00039 2.07243 + R59 2.07402 0.00002 0.00002 -0.00014 -0.00011 2.07391 + R60 2.91044 0.04020 -0.00129 0.01809 0.01680 2.92724 + R61 2.94080 0.00216 0.00000 0.00004 0.00004 2.94084 + R62 2.83775 0.03660 -0.00013 -0.00420 -0.00433 2.83342 + R63 2.89517 -0.00054 0.00002 -0.00042 -0.00040 2.89477 + R64 2.89060 -0.02909 0.00000 -0.00202 -0.00202 2.88858 + R65 2.87807 -0.00132 0.00009 0.00211 0.00219 2.88027 + R66 2.07625 0.00008 -0.00002 0.00019 0.00017 2.07642 + R67 2.06361 -0.00013 0.00002 -0.00024 -0.00022 2.06339 + R68 2.78872 0.00499 -0.00007 -0.00107 -0.00114 2.78757 + R69 2.88410 -0.01779 0.00003 0.00177 0.00180 2.88591 + R70 2.07523 0.00012 -0.00001 0.00010 0.00009 2.07532 + R71 2.06736 -0.00002 0.00001 -0.00004 -0.00004 2.06732 + R72 2.06994 -0.00001 -0.00001 0.00003 0.00003 2.06997 + R73 2.07214 -0.00002 0.00000 0.00002 0.00002 2.07216 + R74 2.06610 0.00048 -0.00004 0.00075 0.00070 2.06681 + R75 2.07071 0.00005 0.00001 -0.00006 -0.00005 2.07067 + R76 2.07185 -0.00002 -0.00001 0.00008 0.00006 2.07192 + R77 2.60364 -0.01312 0.00002 -0.00033 -0.00031 2.60333 + R78 2.68753 -0.01045 0.00004 -0.00100 -0.00096 2.68656 + R79 2.68368 -0.04389 -0.00003 -0.00128 -0.00130 2.68238 + R80 2.05376 0.00007 0.00002 -0.00019 -0.00016 2.05359 + R81 2.59410 0.01557 0.00002 0.00009 0.00011 2.59421 + R82 2.05277 -0.00010 0.00002 -0.00002 0.00000 2.05277 + R83 2.70262 -0.01999 -0.00003 -0.00065 -0.00068 2.70194 + R84 2.68459 -0.00338 0.00001 0.00011 0.00012 2.68470 + R85 2.68432 0.02672 0.00003 0.00062 0.00065 2.68497 + R86 2.05805 -0.00411 0.00002 -0.00060 -0.00058 2.05747 + R87 2.68082 -0.00653 -0.00002 -0.00002 -0.00004 2.68078 + R88 2.61738 -0.03615 -0.00022 -0.00534 -0.00557 2.61182 + R89 2.65355 -0.00604 -0.00014 0.00062 0.00048 2.65402 + R90 2.78686 -0.03244 0.00008 -0.00430 -0.00422 2.78264 + R91 2.64173 -0.00383 -0.00008 0.00029 0.00021 2.64194 + R92 2.79215 0.01056 -0.00011 -0.00003 -0.00015 2.79200 + R93 2.59064 0.01351 0.00011 0.00086 0.00097 2.59161 + R94 2.82283 0.00014 -0.00005 0.00041 0.00036 2.82319 + R95 2.69031 0.01568 0.00000 0.00219 0.00219 2.69250 + R96 2.76696 -0.00083 -0.00012 0.00135 0.00122 2.76818 + R97 2.04734 -0.00006 0.00000 -0.00002 -0.00002 2.04732 + R98 2.06972 0.00007 0.00000 0.00002 0.00002 2.06974 + R99 2.07113 0.00013 -0.00002 0.00022 0.00021 2.07134 + R100 2.07117 -0.00077 0.00003 -0.00064 -0.00061 2.07055 + R101 2.55604 0.00598 0.00006 0.00026 0.00032 2.55636 + R102 2.30620 -0.00190 0.00000 -0.00024 -0.00024 2.30596 + R103 2.72705 0.00313 -0.00002 0.00074 0.00072 2.72777 + R104 2.07442 -0.00038 -0.00001 0.00004 0.00003 2.07445 + R105 2.07150 -0.00088 -0.00001 0.00006 0.00005 2.07155 + R106 2.85785 0.00161 -0.00001 0.00043 0.00042 2.85827 + R107 2.07317 -0.00002 0.00000 -0.00003 -0.00004 2.07313 + R108 2.07054 -0.00899 0.00002 -0.00079 -0.00077 2.06976 + R109 2.07221 0.00013 0.00001 -0.00008 -0.00007 2.07214 + R110 2.60962 -0.00140 0.00000 -0.00107 -0.00107 2.60856 + R111 2.68730 0.00260 -0.00001 0.00011 0.00009 2.68739 + R112 2.67577 0.00598 -0.00012 -0.00292 -0.00303 2.67274 + R113 2.04750 -0.00668 0.00005 -0.00100 -0.00095 2.04655 + R114 2.59666 -0.00216 0.00005 0.00165 0.00170 2.59836 + R115 2.05575 0.00012 -0.00002 0.00016 0.00014 2.05589 + R116 2.68497 0.00080 0.00010 0.00047 0.00056 2.68553 + R117 2.70469 -0.00021 0.00000 -0.00008 -0.00008 2.70461 + R118 2.68262 -0.00348 0.00005 0.00252 0.00257 2.68519 + R119 2.05813 0.00009 -0.00001 0.00011 0.00010 2.05823 + R120 2.60058 -0.00078 0.00005 -0.00094 -0.00090 2.59968 + R121 2.05304 -0.00337 0.00012 0.00048 0.00060 2.05364 + R122 2.68336 0.00021 0.00005 -0.00005 0.00000 2.68336 + R123 2.67674 -0.00080 0.00000 0.00116 0.00116 2.67790 + R124 2.05663 0.00003 0.00000 0.00007 0.00007 2.05670 + R125 2.60356 -0.00176 0.00002 0.00008 0.00010 2.60366 + R126 2.05856 0.00004 -0.00001 0.00008 0.00007 2.05863 + R127 2.05724 0.00007 -0.00001 0.00014 0.00012 2.05737 + R128 2.06978 0.00043 -0.00004 0.00065 0.00061 2.07039 + R129 2.08027 0.00079 -0.00096 0.00756 0.00660 2.08687 + R130 2.60489 0.02436 -0.00468 0.03590 0.03122 2.63611 + R131 3.02356 0.01329 0.00000 0.00000 0.00000 3.02356 + R132 1.89290 0.03172 0.00115 -0.00257 -0.00142 1.89148 + R133 1.98971 0.00852 0.00285 -0.01530 -0.01246 1.97725 + R134 2.77767 0.02065 -0.00628 0.04699 0.04087 2.81853 + R135 2.80573 0.00722 -0.00016 0.00342 0.00326 2.80899 + R136 2.81531 -0.00153 -0.00134 0.00776 0.00659 2.82190 + R137 2.07793 -0.00017 0.00009 -0.00055 -0.00046 2.07747 + R138 2.07183 0.00144 0.00027 -0.00045 -0.00017 2.07166 + R139 2.06223 -0.00069 0.00003 -0.00037 -0.00035 2.06189 + R140 2.11794 -0.00163 -0.00241 0.01729 0.01488 2.13281 + R141 2.06540 -0.00695 -0.00037 -0.00065 -0.00101 2.06439 + R142 2.06812 -0.00194 0.00036 -0.00056 -0.00020 2.06792 + R143 2.60042 0.00747 0.00002 -0.00071 -0.00069 2.59973 + R144 2.05005 -0.01435 -0.00007 -0.00067 -0.00074 2.04931 + R145 2.05628 -0.00592 0.00000 -0.00028 -0.00028 2.05600 + R146 2.67505 -0.01106 0.00001 -0.00017 -0.00016 2.67488 + R147 2.60269 -0.01494 0.00000 -0.00054 -0.00054 2.60215 + R148 2.05833 0.00010 0.00001 -0.00008 -0.00007 2.05826 + R149 2.05697 0.00001 0.00000 -0.00002 -0.00002 2.05695 + A1 2.09304 0.00153 0.00020 -0.00052 -0.00031 2.09273 + A2 2.08965 -0.00076 -0.00010 0.00026 0.00016 2.08981 + A3 2.10040 -0.00075 -0.00010 0.00025 0.00015 2.10055 + A4 2.08397 -0.00114 0.00019 -0.00176 -0.00156 2.08241 + A5 2.12530 0.00039 -0.00004 0.00048 0.00044 2.12574 + A6 2.07392 0.00075 -0.00015 0.00128 0.00112 2.07504 + A7 2.11859 -0.00153 -0.00052 0.00260 0.00207 2.12067 + A8 2.08867 0.00435 -0.00070 0.00593 0.00521 2.09388 + A9 2.07558 -0.00274 0.00123 -0.00854 -0.00729 2.06829 + A10 2.07030 0.00232 0.00026 -0.00013 0.00014 2.07045 + A11 2.07163 -0.00688 0.00020 -0.00492 -0.00474 2.06689 + A12 2.13785 0.00460 -0.00049 0.00521 0.00473 2.14258 + A13 2.10600 -0.00132 -0.00017 0.00000 -0.00018 2.10582 + A14 2.07562 0.00146 0.00016 0.00028 0.00044 2.07607 + A15 2.10145 -0.00011 0.00000 -0.00025 -0.00024 2.10121 + A16 2.09414 0.00018 0.00003 -0.00018 -0.00015 2.09399 + A17 2.09853 0.00015 0.00007 -0.00032 -0.00025 2.09827 + A18 2.09050 -0.00034 -0.00010 0.00051 0.00041 2.09090 + A19 1.92714 0.01008 0.00130 -0.00407 -0.00273 1.92442 + A20 1.86858 0.00046 0.00132 -0.00779 -0.00648 1.86210 + A21 1.82513 0.00233 0.00036 -0.00066 -0.00021 1.82492 + A22 1.92684 0.00371 -0.00438 0.02635 0.02200 1.94884 + A23 1.92204 0.00143 -0.00119 0.00769 0.00645 1.92849 + A24 1.90365 -0.00292 0.00027 -0.00255 -0.00230 1.90135 + A25 2.01160 -0.00442 0.00346 -0.02188 -0.01844 1.99316 + A26 1.25235 -0.01106 0.00095 -0.00660 -0.00541 1.24693 + A27 2.02282 -0.08216 -0.00089 -0.02667 -0.02757 1.99525 + A28 2.12125 0.04178 0.00038 0.01395 0.01432 2.13557 + A29 2.13871 0.04441 0.00054 0.01296 0.01349 2.15219 + A30 2.04158 -0.05643 -0.00042 -0.01044 -0.01086 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 00:50:22 2021, MaxMem= 4294967296 cpu: 244.4 elap: 16.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.17D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.385438 -4.742236 -1.568321 + 2 6 0 -3.758918 -3.935281 -2.643116 + 3 6 0 -3.167692 -2.679788 -2.792833 + 4 6 0 -2.226545 -2.205810 -1.883298 + 5 6 0 -1.880021 -3.012617 -0.797445 + 6 6 0 -2.451572 -4.276306 -0.638631 + 7 1 0 -3.834306 -5.727195 -1.450939 + 8 1 0 -4.502176 -4.256492 -3.370165 + 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6.928360 -1.767481 1.124435 + 90 1 0 5.585580 -2.682855 1.824991 + 91 6 0 5.775143 -2.895339 -0.338362 + 92 1 0 6.420367 -3.781635 -0.297213 + 93 1 0 4.741615 -3.219588 -0.500548 + 94 1 0 6.073571 -2.284779 -1.198908 + 95 8 0 5.246878 -0.494529 3.011930 + 96 6 0 3.177957 0.521805 -0.761201 + 97 6 0 2.476371 -0.664836 -0.689545 + 98 6 0 3.895597 0.827934 -1.950177 + 99 6 0 2.510800 -1.610554 -1.740651 + 100 1 0 1.912239 -0.903944 0.203451 + 101 6 0 3.918387 -0.052728 -3.005885 + 102 1 0 4.465561 1.752914 -2.006264 + 103 6 0 1.871701 -2.874897 -1.628496 + 104 6 0 3.246101 -1.302218 -2.929200 + 105 1 0 4.482439 0.187734 -3.906056 + 106 6 0 1.941180 -3.786776 -2.656202 + 107 1 0 1.344850 -3.116445 -0.709208 + 108 6 0 3.289589 -2.261509 -3.975234 + 109 6 0 2.650018 -3.474672 -3.842907 + 110 1 0 1.451294 -4.753689 -2.558152 + 111 1 0 3.844881 -2.026692 -4.882570 + 112 1 0 2.693328 -4.203234 -4.650752 + 113 6 0 2.300873 3.445758 -0.453889 + 114 1 0 2.134089 2.759093 -1.291156 + 115 16 0 -0.460889 2.830249 2.477381 + 116 6 0 -1.542686 -0.887260 -2.175288 + 117 1 0 -0.799643 -1.060970 -2.973563 + 118 8 0 -0.948478 -0.257516 -1.081540 + 119 6 0 -2.572486 0.164653 -2.802178 + 120 1 0 -2.761827 0.668655 -1.905010 + 121 6 0 -1.759782 0.957390 -3.769474 + 122 6 0 -1.734025 0.426764 -5.157752 + 123 1 0 -2.061069 1.218643 -5.846619 + 124 1 0 -0.692195 0.212544 -5.423298 + 125 1 0 -2.350713 -0.462684 -5.295908 + 126 6 0 -0.829505 2.106245 -3.558230 + 127 1 0 -0.070263 2.237306 -4.382969 + 128 1 0 -1.118186 3.157344 -3.630737 + 129 1 0 -0.274963 1.987907 -2.622299 + 130 1 0 -1.543670 -0.332043 -0.280260 + 131 6 0 2.571522 -3.245422 1.401634 + 132 6 0 2.727294 -4.528275 0.929797 + 133 1 0 3.399673 -2.545586 1.381208 + 134 1 0 3.687847 -4.851442 0.534049 + 135 6 0 0.417981 -5.038740 1.451888 + 136 6 0 1.638032 -5.432014 0.948964 + 137 1 0 -0.420361 -5.733849 1.470058 + 138 1 0 1.769913 -6.442610 0.566710 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0382180 0.0342140 0.0305883 + Leave Link 202 at Thu Oct 7 00:50:22 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13268.7138543416 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4044134845 Hartrees. + Nuclear repulsion after empirical dispersion term = 13268.3094408572 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7333 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.41D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.63% + GePol: Cavity surface area = 902.507 Ang**2 + GePol: Cavity volume = 1281.508 Ang**3 + Leave Link 301 at Thu Oct 7 00:50:22 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.41D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1232 1220 1220 1220 1232 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 00:50:33 2021, MaxMem= 4294967296 cpu: 166.5 elap: 10.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 00:50:33 2021, MaxMem= 4294967296 cpu: 6.7 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.993812 -0.002796 0.039770 0.103675 Ang= -12.75 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.96578972575 + Leave Link 401 at Thu Oct 7 00:50:54 2021, MaxMem= 4294967296 cpu: 316.3 elap: 20.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 161318667. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.13D-14 for 2741. + Iteration 1 A*A^-1 deviation from orthogonality is 7.43D-15 for 7309 4094. + Iteration 1 A^-1*A deviation from unit magnitude is 2.13D-14 for 2741. + Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 7329 7182. + E= -3704.95550083496 + DIIS: error= 4.22D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.95550083496 IErMin= 1 ErrMin= 4.22D-03 + ErrMax= 4.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-02 BMatP= 6.94D-02 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.509 Goal= None Shift= 0.000 + GapD= 0.509 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.36D-04 MaxDP=3.64D-02 OVMax= 3.39D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.35D-04 CP: 9.97D-01 + E= -3705.07147791508 Delta-E= -0.115977080121 Rises=F Damp=F + DIIS: error= 5.98D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.07147791508 IErMin= 2 ErrMin= 5.98D-04 + ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 6.94D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 + Coeff-Com: -0.375D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.373D-01 0.104D+01 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=8.90D-05 MaxDP=8.73D-03 DE=-1.16D-01 OVMax= 1.39D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.85D-05 CP: 9.96D-01 1.02D+00 + E= -3705.07142966411 Delta-E= 0.000048250964 Rises=F Damp=F + DIIS: error= 1.63D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.07147791508 IErMin= 2 ErrMin= 5.98D-04 + ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 1.27D-03 + IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 + Coeff-Com: -0.369D-01 0.624D+00 0.413D+00 + Coeff-En: 0.000D+00 0.508D+00 0.492D+00 + Coeff: -0.733D-02 0.531D+00 0.476D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=5.78D-05 MaxDP=8.76D-03 DE= 4.83D-05 OVMax= 1.03D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.44D-05 CP: 9.96D-01 1.03D+00 4.86D-01 + E= -3705.07310918535 Delta-E= -0.001679521232 Rises=F Damp=F + DIIS: error= 9.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.07310918535 IErMin= 2 ErrMin= 5.98D-04 + ErrMax= 9.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-04 BMatP= 1.27D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.29D-03 + Coeff-Com: -0.173D-01 0.237D+00 0.320D+00 0.461D+00 + Coeff-En: 0.000D+00 0.000D+00 0.171D+00 0.829D+00 + Coeff: -0.171D-01 0.235D+00 0.319D+00 0.464D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.93D-05 MaxDP=3.43D-03 DE=-1.68D-03 OVMax= 4.82D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.18D-05 CP: 9.96D-01 1.04D+00 5.85D-01 6.41D-01 + E= -3705.07346924699 Delta-E= -0.000360061647 Rises=F Damp=F + DIIS: error= 1.81D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.07346924699 IErMin= 5 ErrMin= 1.81D-04 + ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 4.53D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 + Coeff-Com: -0.351D-02 0.282D-01 0.112D+00 0.270D+00 0.594D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.350D-02 0.281D-01 0.111D+00 0.269D+00 0.595D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=5.43D-06 MaxDP=1.08D-03 DE=-3.60D-04 OVMax= 9.50D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.49D-06 CP: 9.96D-01 1.04D+00 5.92D-01 6.88D-01 7.88D-01 + E= -3705.07348492818 Delta-E= -0.000015681188 Rises=F Damp=F + DIIS: error= 5.16D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.07348492818 IErMin= 6 ErrMin= 5.16D-05 + ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 2.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-03-0.153D-01 0.249D-01 0.103D+00 0.370D+00 0.517D+00 + Coeff: 0.184D-03-0.153D-01 0.249D-01 0.103D+00 0.370D+00 0.517D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.49D-06 MaxDP=2.75D-04 DE=-1.57D-05 OVMax= 4.33D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.17D-06 CP: 9.96D-01 1.04D+00 5.99D-01 7.06D-01 8.06D-01 + CP: 5.61D-01 + E= -3705.07348820734 Delta-E= -0.000003279161 Rises=F Damp=F + DIIS: error= 1.10D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.07348820734 IErMin= 7 ErrMin= 1.10D-05 + ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 3.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D-03-0.114D-01 0.567D-02 0.389D-01 0.169D+00 0.300D+00 + Coeff-Com: 0.498D+00 + Coeff: 0.397D-03-0.114D-01 0.567D-02 0.389D-01 0.169D+00 0.300D+00 + Coeff: 0.498D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=6.87D-07 MaxDP=7.31D-05 DE=-3.28D-06 OVMax= 1.58D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.22D-07 CP: 9.96D-01 1.04D+00 5.99D-01 7.07D-01 8.10D-01 + CP: 6.16D-01 5.91D-01 + E= -3705.07348850266 Delta-E= -0.000000295313 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.07348850266 IErMin= 8 ErrMin= 3.35D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 3.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-03-0.454D-02 0.522D-03 0.100D-01 0.524D-01 0.107D+00 + Coeff-Com: 0.276D+00 0.559D+00 + Coeff: 0.193D-03-0.454D-02 0.522D-03 0.100D-01 0.524D-01 0.107D+00 + Coeff: 0.276D+00 0.559D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.27D-07 MaxDP=2.85D-05 DE=-2.95D-07 OVMax= 5.14D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.59D-07 CP: 9.96D-01 1.04D+00 6.00D-01 7.07D-01 8.12D-01 + CP: 6.07D-01 6.67D-01 7.09D-01 + E= -3705.07348852800 Delta-E= -0.000000025342 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.07348852800 IErMin= 9 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 2.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D-04-0.880D-03-0.511D-03-0.648D-04 0.478D-02 0.156D-01 + Coeff-Com: 0.837D-01 0.330D+00 0.568D+00 + Coeff: 0.508D-04-0.880D-03-0.511D-03-0.648D-04 0.478D-02 0.156D-01 + Coeff: 0.837D-01 0.330D+00 0.568D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=8.59D-08 MaxDP=6.69D-06 DE=-2.53D-08 OVMax= 1.63D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.65D-08 CP: 9.96D-01 1.04D+00 6.00D-01 7.07D-01 8.13D-01 + CP: 6.13D-01 6.69D-01 7.83D-01 6.96D-01 + E= -3705.07348853225 Delta-E= -0.000000004256 Rises=F Damp=F + DIIS: error= 3.01D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.07348853225 IErMin=10 ErrMin= 3.01D-07 + ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 4.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-05 0.695D-04-0.334D-03-0.122D-02-0.372D-02-0.458D-02 + Coeff-Com: 0.114D-01 0.109D+00 0.299D+00 0.591D+00 + Coeff: 0.447D-05 0.695D-04-0.334D-03-0.122D-02-0.372D-02-0.458D-02 + Coeff: 0.114D-01 0.109D+00 0.299D+00 0.591D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.70D-08 MaxDP=2.17D-06 DE=-4.26D-09 OVMax= 5.60D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.78D-08 CP: 9.96D-01 1.04D+00 6.00D-01 7.07D-01 8.13D-01 + CP: 6.12D-01 6.75D-01 7.96D-01 7.59D-01 7.37D-01 + E= -3705.07348853156 Delta-E= 0.000000000691 Rises=F Damp=F + DIIS: error= 1.40D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.07348853225 IErMin=11 ErrMin= 1.40D-07 + ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 3.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-05 0.124D-03-0.142D-03-0.684D-03-0.260D-02-0.414D-02 + Coeff-Com: -0.168D-02 0.316D-01 0.119D+00 0.340D+00 0.519D+00 + Coeff: -0.223D-05 0.124D-03-0.142D-03-0.684D-03-0.260D-02-0.414D-02 + Coeff: -0.168D-02 0.316D-01 0.119D+00 0.340D+00 0.519D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=8.96D-09 MaxDP=9.92D-07 DE= 6.91D-10 OVMax= 2.42D-06 + + Error on total polarization charges = 0.01449 + SCF Done: E(RB3LYP) = -3705.07348853 A.U. after 11 cycles + NFock= 11 Conv=0.90D-08 -V/T= 2.0040 + KE= 3.690442790394D+03 PE=-3.520015842844D+04 EE= 1.453633270865D+04 + Leave Link 502 at Thu Oct 7 01:14:54 2021, MaxMem= 4294967296 cpu: 22518.2 elap: 1440.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 221 + Leave Link 701 at Thu Oct 7 01:15:18 2021, MaxMem= 4294967296 cpu: 362.5 elap: 22.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 01:15:18 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 01:19:24 2021, MaxMem= 4294967296 cpu: 3875.5 elap: 246.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.88458068D+00 1.16431417D+00-1.42994736D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000499791 0.000679269 -0.000174960 + 2 6 -0.000324881 0.000249820 0.001915502 + 3 6 0.002657069 -0.005528685 -0.000719004 + 4 6 -0.010180608 -0.002204772 -0.007838446 + 5 6 -0.001464545 -0.001945552 -0.000003341 + 6 6 -0.000247686 0.001492009 0.000004781 + 7 1 -0.000044410 0.000165193 0.000016044 + 8 1 -0.000117349 -0.000235285 -0.000141866 + 9 1 0.000911902 0.000035410 0.000549913 + 10 1 0.000426735 0.000696031 0.001870716 + 11 8 0.003365059 0.002485033 0.003001568 + 12 6 -0.010474955 0.000465341 -0.000309465 + 13 1 -0.000352752 0.004504062 0.001528133 + 14 1 0.000307628 0.004469795 -0.001310313 + 15 17 0.077579474 0.064484895 0.042384364 + 16 6 0.000260702 -0.000809228 -0.001747021 + 17 7 -0.002283087 0.009458568 -0.000774322 + 18 1 0.001978275 -0.003927290 0.002582453 + 19 7 0.003275779 0.003487318 -0.002551264 + 20 1 -0.000929091 -0.003240188 0.000230055 + 21 6 -0.001391294 -0.000751375 0.001836220 + 22 6 0.002104056 0.000294471 -0.000333743 + 23 1 0.000761668 0.000418112 -0.000115460 + 24 6 0.000223669 0.000544781 -0.000364521 + 25 6 -0.000691161 -0.000086068 0.000840792 + 26 1 -0.001127650 -0.000017763 -0.000194954 + 27 1 -0.000335872 0.000162718 -0.000274796 + 28 6 0.000100087 -0.000346183 -0.000216968 + 29 1 0.000053184 -0.000054837 0.000171844 + 30 1 -0.000002691 -0.000070723 -0.000077978 + 31 1 0.000051039 0.000033345 -0.000059414 + 32 1 0.000316637 -0.000026033 -0.000064867 + 33 1 0.000032092 0.000062849 0.000027351 + 34 1 -0.000007412 0.000039474 0.000063499 + 35 6 0.000554250 0.000102242 -0.004271767 + 36 1 -0.001942846 0.000368172 -0.000152793 + 37 6 0.002821147 0.002815755 0.006742109 + 38 6 -0.001247501 -0.001139072 0.000449399 + 39 6 -0.000136520 0.000803572 -0.000481705 + 40 1 -0.000215457 -0.000172699 0.000000538 + 41 1 0.000032658 -0.000040418 -0.000234474 + 42 1 -0.000009369 -0.000054794 0.000015563 + 43 6 0.001033533 0.001734575 -0.002407986 + 44 1 0.005849900 0.000251737 -0.003618276 + 45 1 0.000522873 0.000037748 -0.000985861 + 46 1 0.000023709 -0.000020660 0.000107476 + 47 6 0.000609634 -0.000524620 -0.000385720 + 48 1 -0.000324886 0.000275086 0.000041906 + 49 1 -0.000060276 0.000200170 -0.000248162 + 50 1 -0.000133373 0.000021697 0.000229385 + 51 8 0.006698767 -0.006832768 -0.010657179 + 52 6 0.000390400 0.000484236 0.000814330 + 53 6 -0.000232856 -0.000005889 0.001004851 + 54 6 0.000715776 -0.000127146 0.000013829 + 55 6 -0.000101480 -0.000074042 -0.000013624 + 56 1 -0.000044323 0.000169316 0.000120537 + 57 1 0.000063984 0.000502978 0.000139842 + 58 1 0.000021972 -0.000101234 0.000032501 + 59 1 0.000026008 0.000077480 -0.000119862 + 60 1 0.000001820 -0.000028781 -0.000002597 + 61 1 -0.000003542 -0.000098911 0.000058050 + 62 7 -0.001312199 0.000113573 -0.000691919 + 63 6 0.000266181 -0.000121242 0.000215457 + 64 1 -0.000536083 -0.000310311 -0.000133758 + 65 1 0.000083797 -0.000034644 0.000127695 + 66 1 -0.000043262 0.000021957 -0.000084437 + 67 6 0.000564769 -0.000100906 0.001101713 + 68 6 0.000123625 -0.000184349 -0.000837566 + 69 6 -0.000247344 0.000117855 0.000396093 + 70 6 0.000129907 0.000350923 -0.000566980 + 71 1 -0.000262546 0.000536380 0.000262456 + 72 6 0.000586604 -0.000254607 -0.001385227 + 73 1 0.000110548 0.000234796 -0.000100088 + 74 6 -0.000150479 -0.000912536 -0.002011320 + 75 1 0.000606880 0.000076976 -0.001126652 + 76 7 -0.000746941 -0.000292004 -0.000346559 + 77 6 0.000620182 -0.000913587 -0.001820571 + 78 6 0.000206503 0.000004510 0.000339258 + 79 6 -0.000106332 -0.000362342 0.000939333 + 80 6 -0.000218936 0.000009144 0.000023533 + 81 1 0.000054058 -0.000057801 -0.000009155 + 82 6 -0.000414063 -0.000286801 0.000789555 + 83 1 0.000054078 -0.000004616 0.000040326 + 84 1 -0.000066176 0.000074787 -0.000056987 + 85 1 0.000353167 0.000230717 -0.000162814 + 86 6 -0.000559138 0.000546381 -0.000610399 + 87 8 0.000668609 0.000026486 0.001165352 + 88 6 -0.000803202 -0.000140887 -0.000506388 + 89 1 0.000065595 0.000076654 -0.000050577 + 90 1 0.000093809 -0.000024629 0.000121661 + 91 6 -0.000553463 0.000399510 0.000372467 + 92 1 0.000050458 0.000053766 -0.000013880 + 93 1 -0.001141273 0.000480608 0.000794997 + 94 1 -0.000039187 0.000010046 -0.000022182 + 95 8 0.000154150 0.000058420 0.000080894 + 96 6 -0.000608212 0.000603169 0.000431921 + 97 6 0.000424679 0.001331454 0.000835978 + 98 6 -0.000520643 -0.000111386 0.000404366 + 99 6 0.000519144 0.000108349 0.000800536 + 100 1 -0.000955046 0.001302461 0.002770230 + 101 6 0.000210399 0.000456710 0.000214487 + 102 1 -0.000040467 -0.000006139 -0.000056917 + 103 6 0.002898813 0.001472099 0.003314807 + 104 6 0.000229325 0.000002421 0.000146321 + 105 1 -0.000029855 0.000012505 0.000065472 + 106 6 0.000070501 0.000598786 0.000238413 + 107 1 -0.000012782 0.001040641 0.006241806 + 108 6 -0.000022166 -0.000570600 0.000435596 + 109 6 -0.000325545 0.000243603 -0.000334626 + 110 1 0.000143663 0.000108839 -0.000088388 + 111 1 -0.000004905 -0.000000435 0.000058117 + 112 1 -0.000028259 -0.000062816 0.000014217 + 113 6 0.001610242 -0.000891034 -0.000297464 + 114 1 0.000186321 -0.000266552 -0.000386762 + 115 16 -0.000252403 -0.000612746 0.000707299 + 116 6 0.015597985 -0.002357547 0.012379297 + 117 1 -0.004075230 -0.003407209 -0.011154605 + 118 8 -0.013840759 -0.009106596 -0.004534070 + 119 6 -0.027570866 -0.077689582 -0.031777673 + 120 1 0.012385515 0.013951867 -0.010794867 + 121 6 0.034385152 0.046708360 0.024829753 + 122 6 0.005004425 0.005574041 0.010827136 + 123 1 -0.000827168 -0.001714306 0.001229055 + 124 1 -0.001067088 -0.001287036 -0.001742408 + 125 1 -0.001788494 -0.000627283 0.000912964 + 126 6 -0.104744447 -0.011084680 -0.008248838 + 127 1 0.003881093 -0.025841669 -0.012888526 + 128 1 0.009804958 -0.006330939 -0.004598705 + 129 1 -0.003433021 -0.002499003 -0.001532132 + 130 1 -0.004436319 0.000933888 0.010148506 + 131 6 -0.000195659 -0.001328269 -0.006231894 + 132 6 0.000684988 -0.001261899 -0.004284168 + 133 1 0.001118899 -0.000100310 0.000881248 + 134 1 0.000805404 -0.000013956 0.000066314 + 135 6 -0.000378674 -0.000015003 -0.000285607 + 136 6 -0.000649880 -0.000170390 -0.000496467 + 137 1 -0.000598996 -0.000238397 -0.000557308 + 138 1 0.000009262 0.000116125 0.000163416 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.104744447 RMS 0.009668030 + Leave Link 716 at Thu Oct 7 01:19:24 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.113465976 RMS 0.013361206 + Search for a local minimum. + Step number 7 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13336D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 6 7 + DE= -5.64D-02 DEPred=-8.24D-02 R= 6.84D-01 + TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.2426D-01 7.7403D-01 + Trust test= 6.84D-01 RLast= 2.58D-01 DXMaxT set to 4.24D-01 + ITU= 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Linear search step of 0.447 exceeds DXMaxT= 0.424 but not scaled. + Quartic linear search produced a step of 2.00000. + Iteration 1 RMS(Cart)= 0.29025730 RMS(Int)= 0.00683895 + Iteration 2 RMS(Cart)= 0.11736596 RMS(Int)= 0.00105885 + Iteration 3 RMS(Cart)= 0.00365553 RMS(Int)= 0.00047436 + Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00047436 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047436 + Iteration 1 RMS(Cart)= 0.00011788 RMS(Int)= 0.00006063 + Iteration 2 RMS(Cart)= 0.00005117 RMS(Int)= 0.00006769 + Iteration 3 RMS(Cart)= 0.00002500 RMS(Int)= 0.00007529 + Iteration 4 RMS(Cart)= 0.00001241 RMS(Int)= 0.00007971 + Iteration 5 RMS(Cart)= 0.00000616 RMS(Int)= 0.00008203 + Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00008320 + Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00008379 + Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00008408 + ITry= 1 IFail=0 DXMaxC= 1.77D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63605 -0.00009 0.00215 0.00000 0.00217 2.63822 + R2 2.64124 0.00014 0.00138 0.00000 0.00138 2.64262 + R3 2.05746 -0.00016 0.00028 0.00000 0.00028 2.05774 + R4 2.63766 -0.00185 0.00110 0.00000 0.00112 2.63878 + R5 2.05643 -0.00011 0.00063 0.00000 0.00063 2.05706 + R6 2.63050 0.00598 -0.00750 0.00000 -0.00747 2.62303 + R7 2.59117 0.00682 0.00774 0.00000 0.00804 2.59921 + R8 2.63892 -0.00187 -0.00279 0.00000 -0.00281 2.63612 + R9 2.86061 -0.00290 -0.00513 0.00000 -0.00541 2.85520 + R10 2.63805 -0.00138 0.00281 0.00000 0.00279 2.64084 + R11 2.05069 -0.00093 0.00227 0.00000 0.00227 2.05296 + R12 2.05728 -0.00198 0.00016 0.00000 0.00016 2.05743 + R13 2.73116 0.00167 0.00196 0.00000 0.00208 2.73324 + R14 2.07073 -0.00068 -0.00179 0.00000 -0.00179 2.06894 + R15 2.06179 0.00061 -0.00169 0.00000 -0.00169 2.06010 + R16 2.92358 -0.01102 -0.07210 0.00000 -0.07200 2.85157 + R17 4.48216 0.03782 0.19985 0.00000 0.19743 4.67958 + R18 3.96843 0.01957 0.00002 0.00000 0.00000 3.96843 + R19 4.30681 0.05605 0.16233 0.00000 0.15987 4.46668 + R20 3.96842 0.01458 0.00000 0.00000 0.00000 3.96842 + R21 2.56605 -0.00789 -0.00520 0.00000 -0.00520 2.56086 + R22 2.57523 0.00708 0.00099 0.00000 0.00099 2.57622 + R23 3.20451 -0.00077 -0.00507 0.00000 -0.00507 3.19944 + R24 1.91460 0.00247 -0.00963 0.00000 -0.00963 1.90496 + R25 2.74647 0.00607 -0.00319 0.00000 -0.00319 2.74328 + R26 1.91850 0.00024 -0.01574 0.00000 -0.01574 1.90276 + R27 2.77350 -0.00009 0.00326 0.00000 0.00326 2.77676 + R28 2.91258 0.00322 0.00100 0.00000 0.00102 2.91360 + R29 2.05979 0.00039 -0.00159 0.00000 -0.00159 2.05820 + R30 2.92972 0.00220 -0.00971 0.00000 -0.00972 2.92000 + R31 2.87992 -0.00135 -0.00059 0.00000 -0.00058 2.87934 + R32 2.08376 -0.00032 0.00223 0.00000 0.00223 2.08599 + R33 2.07509 -0.00014 0.00068 0.00000 0.00068 2.07578 + R34 2.88252 -0.00335 -0.00052 0.00000 -0.00053 2.88199 + R35 2.07298 0.00001 -0.00053 0.00000 -0.00053 2.07245 + R36 2.07159 0.00002 0.00009 0.00000 0.00009 2.07169 + R37 2.91276 0.00139 -0.00043 0.00000 -0.00044 2.91231 + R38 2.88584 -0.00771 0.00248 0.00000 0.00248 2.88833 + R39 2.07453 -0.00002 0.00005 0.00000 0.00005 2.07458 + R40 2.08025 -0.00001 -0.00051 0.00000 -0.00051 2.07974 + R41 2.07421 0.00001 -0.00032 0.00000 -0.00032 2.07390 + R42 2.08140 0.00003 0.00006 0.00000 0.00006 2.08146 + R43 2.06377 0.00034 0.00009 0.00000 0.00009 2.06386 + R44 2.90002 0.01222 0.02557 0.00000 0.02557 2.92558 + R45 2.95939 0.00081 0.00296 0.00000 0.00296 2.96235 + R46 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0.00149 0.00481 + D400 -3.13172 0.00053 0.00147 0.00000 0.00147 -3.13024 + D401 -0.01118 -0.00110 0.00136 0.00000 0.00136 -0.00982 + D402 3.13399 -0.00020 0.00001 0.00000 0.00001 3.13400 + D403 3.13693 -0.00039 0.00134 0.00000 0.00134 3.13827 + D404 -0.00108 0.00052 0.00000 0.00000 0.00000 -0.00109 + D405 0.01058 0.00022 -0.00039 0.00000 -0.00039 0.01019 + D406 -3.13461 -0.00069 0.00096 0.00000 0.00096 -3.13365 + D407 -3.13843 0.00223 -0.00179 0.00000 -0.00179 -3.14022 + D408 -0.00043 0.00133 -0.00044 0.00000 -0.00043 -0.00087 + Item Value Threshold Converged? + Maximum Force 0.113466 0.000450 NO + RMS Force 0.013336 0.000300 NO + Maximum Displacement 1.765864 0.001800 NO + RMS Displacement 0.401789 0.001200 NO + Predicted change in Energy=-5.596186D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 01:20:13 2021, MaxMem= 4294967296 cpu: 735.2 elap: 49.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 7.70D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.397304 -2.693356 -1.222075 + 2 6 0 -5.057815 -2.223013 -2.491948 + 3 6 0 -3.815685 -1.613939 -2.681754 + 4 6 0 -2.918146 -1.444770 -1.636536 + 5 6 0 -3.277326 -1.896932 -0.366699 + 6 6 0 -4.509406 -2.521650 -0.155440 + 7 1 0 -6.358730 -3.179953 -1.065198 + 8 1 0 -5.734848 -2.316920 -3.339146 + 9 1 0 -2.580068 -1.765462 0.455959 + 10 1 0 -4.772529 -2.878562 0.838918 + 11 8 0 -3.456735 -1.127816 -3.917345 + 12 6 0 -2.930207 0.212957 -3.786680 + 13 1 0 -3.679689 0.776401 -3.221463 + 14 1 0 -2.851950 0.578181 -4.810855 + 15 17 0 -0.583077 2.310764 -4.051543 + 16 6 0 0.528160 3.058377 0.634936 + 17 7 0 -0.700820 3.130129 0.068467 + 18 1 0 -0.704193 3.271324 -0.929653 + 19 7 0 1.496863 2.895524 -0.310379 + 20 1 0 1.130264 2.974976 -1.244798 + 21 6 0 2.916546 3.271718 -0.264501 + 22 6 0 3.147941 4.253827 -1.430303 + 23 1 0 3.100132 3.786258 0.677729 + 24 6 0 5.271184 2.329346 -0.810888 + 25 6 0 4.612127 4.566954 -1.712640 + 26 1 0 2.705312 3.823379 -2.345346 + 27 1 0 2.574933 5.166059 -1.215597 + 28 6 0 5.362128 3.268574 -2.008995 + 29 1 0 5.768624 1.373493 -1.014930 + 30 1 0 5.814039 2.778643 0.028931 + 31 1 0 4.683443 5.263923 -2.557837 + 32 1 0 5.067149 5.073950 -0.848276 + 33 1 0 6.416450 3.465560 -2.241417 + 34 1 0 4.924976 2.789392 -2.899218 + 35 6 0 -1.963607 3.337132 0.753962 + 36 1 0 -1.787733 4.008135 1.597533 + 37 6 0 -2.513627 1.980071 1.256595 + 38 6 0 -2.981944 4.071935 -0.184364 + 39 6 0 -4.297343 4.245972 0.589743 + 40 1 0 -4.770350 3.282345 0.813001 + 41 1 0 -4.140982 4.781871 1.535050 + 42 1 0 -5.003635 4.831644 -0.011551 + 43 6 0 -3.260784 3.326036 -1.498230 + 44 1 0 -2.371295 3.268615 -2.135700 + 45 1 0 -3.629643 2.313234 -1.318171 + 46 1 0 -4.020028 3.878273 -2.068311 + 47 6 0 -2.396396 5.457035 -0.510020 + 48 1 0 -2.190336 6.025294 0.406134 + 49 1 0 -1.464736 5.383444 -1.084668 + 50 1 0 -3.111441 6.031701 -1.112215 + 51 8 0 -2.580482 0.986716 0.509580 + 52 6 0 -3.639564 0.570566 2.900295 + 53 6 0 -2.895948 2.820328 3.608159 + 54 6 0 -3.926149 0.814029 4.410448 + 55 6 0 -2.955314 1.915884 4.836414 + 56 1 0 -3.745005 3.517540 3.581198 + 57 1 0 -1.960075 3.378262 3.540388 + 58 1 0 -4.959467 1.167832 4.526025 + 59 1 0 -3.823977 -0.112840 4.982441 + 60 1 0 -3.290793 2.456550 5.728072 + 61 1 0 -1.960575 1.505487 5.047383 + 62 7 0 -2.995100 1.857482 2.496617 + 63 6 0 -4.946315 0.391535 2.122090 + 64 1 0 -4.752150 0.193895 1.063286 + 65 1 0 -5.534420 -0.432724 2.540761 + 66 1 0 -5.545485 1.305278 2.213375 + 67 6 0 -2.675223 -0.595257 2.698020 + 68 6 0 -3.148179 -1.840043 2.346205 + 69 6 0 -1.279213 -0.425279 2.899299 + 70 6 0 -2.275922 -2.939689 2.143996 + 71 1 0 -4.209656 -2.004758 2.182790 + 72 6 0 -0.409851 -1.477713 2.752718 + 73 1 0 -0.877592 0.556613 3.132941 + 74 6 0 -0.874643 -2.762970 2.361861 + 75 1 0 0.654977 -1.317525 2.909441 + 76 7 0 3.880819 1.207764 0.838661 + 77 6 0 3.713316 -0.157824 0.805589 + 78 6 0 4.386514 1.593121 2.091530 + 79 6 0 4.109413 -0.661585 2.048370 + 80 6 0 4.506847 0.453039 2.846093 + 81 1 0 4.877246 0.401929 3.862895 + 82 6 0 4.716559 2.983641 2.528100 + 83 1 0 5.230123 2.923165 3.493627 + 84 1 0 5.381739 3.511771 1.834890 + 85 1 0 3.813272 3.587166 2.665756 + 86 6 0 4.290910 -2.050464 2.481594 + 87 8 0 4.198119 -2.940969 1.467064 + 88 6 0 4.430163 -4.335569 1.762142 + 89 1 0 5.498802 -4.473366 1.972264 + 90 1 0 3.877295 -4.610557 2.667970 + 91 6 0 3.988325 -5.120291 0.546384 + 92 1 0 4.166373 -6.190602 0.708174 + 93 1 0 2.923565 -4.967816 0.344231 + 94 1 0 4.545290 -4.803280 -0.343285 + 95 8 0 4.557113 -2.382530 3.624956 + 96 6 0 3.173302 -0.907615 -0.347070 + 97 6 0 1.974055 -1.568184 -0.180296 + 98 6 0 3.917559 -1.118551 -1.540494 + 99 6 0 1.496519 -2.500330 -1.126019 + 100 1 0 1.390529 -1.399353 0.715071 + 101 6 0 3.463049 -1.992233 -2.502604 + 102 1 0 4.872738 -0.614490 -1.672676 + 103 6 0 0.310424 -3.250359 -0.898145 + 104 6 0 2.254317 -2.721820 -2.319676 + 105 1 0 4.045757 -2.158058 -3.407845 + 106 6 0 -0.117262 -4.169814 -1.826370 + 107 1 0 -0.238844 -3.100807 0.028313 + 108 6 0 1.777546 -3.671723 -3.261318 + 109 6 0 0.618416 -4.376955 -3.021145 + 110 1 0 -1.023867 -4.743707 -1.643617 + 111 1 0 2.347824 -3.841116 -4.174006 + 112 1 0 0.265233 -5.105075 -3.749621 + 113 6 0 3.823289 2.025786 -0.378993 + 114 1 0 3.357979 1.391815 -1.142743 + 115 16 0 0.809910 3.161131 2.301233 + 116 6 0 -1.557063 -0.873982 -1.959785 + 117 1 0 -0.971760 -1.693904 -2.428992 + 118 8 0 -0.853188 -0.347445 -0.834372 + 119 6 0 -1.613191 0.291691 -3.054343 + 120 1 0 -1.589924 1.062771 -2.367131 + 121 6 0 -0.344286 0.228697 -3.917391 + 122 6 0 -0.501527 -0.639612 -5.117864 + 123 1 0 -0.241125 -0.065977 -6.018208 + 124 1 0 0.244110 -1.439903 -5.047315 + 125 1 0 -1.503509 -1.057431 -5.223563 + 126 6 0 1.083949 0.661679 -3.754126 + 127 1 0 1.835839 0.048456 -4.360940 + 128 1 0 1.402004 1.631433 -4.140770 + 129 1 0 1.399292 0.573407 -2.710194 + 130 1 0 -1.485313 0.177338 -0.265270 + 131 6 0 -0.004321 -3.863439 2.152517 + 132 6 0 -0.490118 -5.075754 1.722527 + 133 1 0 1.056591 -3.723543 2.323441 + 134 1 0 0.189871 -5.907886 1.554488 + 135 6 0 -2.748434 -4.204030 1.700299 + 136 6 0 -1.875394 -5.246818 1.488295 + 137 1 0 -3.814964 -4.333856 1.521914 + 138 1 0 -2.248624 -6.208590 1.141217 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0387783 0.0337974 0.0300222 + Leave Link 202 at Thu Oct 7 01:20:13 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13242.8640384013 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027218086 Hartrees. + Nuclear repulsion after empirical dispersion term = 13242.4613165927 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7526 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.29D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 653 + GePol: Fraction of low-weight points (<1% of avg) = 8.68% + GePol: Cavity surface area = 915.668 Ang**2 + GePol: Cavity volume = 1289.823 Ang**3 + Leave Link 301 at Thu Oct 7 01:20:13 2021, MaxMem= 4294967296 cpu: 2.2 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1258 1255 1256 1256 1258 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 01:20:33 2021, MaxMem= 4294967296 cpu: 286.9 elap: 19.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 01:20:33 2021, MaxMem= 4294967296 cpu: 10.8 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.962587 0.077923 0.073005 0.249046 Ang= 31.44 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.96625803748 + Leave Link 401 at Thu Oct 7 01:20:54 2021, MaxMem= 4294967296 cpu: 317.2 elap: 20.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 169922028. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-14 for 2788. + Iteration 1 A*A^-1 deviation from orthogonality is 7.83D-15 for 3761 620. + Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-14 for 2788. + Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 6048 3283. + E= -3704.63302245641 + DIIS: error= 7.35D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.63302245641 IErMin= 1 ErrMin= 7.35D-03 + ErrMax= 7.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01 + IDIUse=3 WtCom= 9.27D-01 WtEn= 7.35D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.531 Goal= None Shift= 0.000 + GapD= 0.531 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=9.12D-04 MaxDP=4.49D-02 OVMax= 6.52D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.08D-04 CP: 9.92D-01 + E= -3705.06846831750 Delta-E= -0.435445861087 Rises=F Damp=F + DIIS: error= 9.94D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.06846831750 IErMin= 2 ErrMin= 9.94D-04 + ErrMax= 9.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-03 BMatP= 2.49D-01 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.94D-03 + Coeff-Com: -0.471D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.466D-01 0.105D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.55D-04 MaxDP=1.64D-02 DE=-4.35D-01 OVMax= 1.51D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.53D-04 CP: 9.91D-01 1.03D+00 + E= -3705.07028255607 Delta-E= -0.001814238574 Rises=F Damp=F + DIIS: error= 1.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.07028255607 IErMin= 2 ErrMin= 9.94D-04 + ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-03 BMatP= 3.98D-03 + IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 + Coeff-Com: -0.391D-01 0.605D+00 0.434D+00 + Coeff-En: 0.000D+00 0.371D+00 0.629D+00 + Coeff: -0.798D-02 0.419D+00 0.589D+00 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=1.64D-02 DE=-1.81D-03 OVMax= 1.53D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.88D-05 CP: 9.91D-01 1.05D+00 4.36D-01 + E= -3705.07319327512 Delta-E= -0.002910719049 Rises=F Damp=F + DIIS: error= 1.04D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.07319327512 IErMin= 2 ErrMin= 9.94D-04 + ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 3.98D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 + Coeff-Com: -0.140D-01 0.174D+00 0.389D+00 0.452D+00 + Coeff-En: 0.000D+00 0.000D+00 0.321D+00 0.679D+00 + Coeff: -0.138D-01 0.172D+00 0.388D+00 0.454D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=4.59D-05 MaxDP=6.36D-03 DE=-2.91D-03 OVMax= 8.44D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.88D-05 CP: 9.91D-01 1.05D+00 6.36D-01 5.83D-01 + E= -3705.07516194516 Delta-E= -0.001968670040 Rises=F Damp=F + DIIS: error= 2.43D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.07516194516 IErMin= 5 ErrMin= 2.43D-04 + ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-05 BMatP= 2.41D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 + Coeff-Com: -0.252D-02 0.138D-01 0.167D+00 0.271D+00 0.550D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.252D-02 0.138D-01 0.167D+00 0.271D+00 0.552D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=9.65D-06 MaxDP=1.74D-03 DE=-1.97D-03 OVMax= 2.09D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.25D-06 CP: 9.91D-01 1.05D+00 6.35D-01 6.33D-01 7.14D-01 + E= -3705.07521460573 Delta-E= -0.000052660569 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.07521460573 IErMin= 6 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 6.47D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: 0.324D-03-0.159D-01 0.506D-01 0.108D+00 0.357D+00 0.500D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.125D+00 0.875D+00 + Coeff: 0.323D-03-0.158D-01 0.506D-01 0.108D+00 0.356D+00 0.501D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=6.40D-04 DE=-5.27D-05 OVMax= 7.06D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.85D-06 CP: 9.91D-01 1.05D+00 6.44D-01 6.41D-01 7.34D-01 + CP: 5.71D-01 + E= -3705.07522457084 Delta-E= -0.000009965108 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.07522457084 IErMin= 7 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-07 BMatP= 1.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-03-0.104D-01 0.143D-01 0.378D-01 0.155D+00 0.282D+00 + Coeff-Com: 0.520D+00 + Coeff: 0.413D-03-0.104D-01 0.143D-01 0.378D-01 0.155D+00 0.282D+00 + Coeff: 0.520D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=9.76D-07 MaxDP=1.29D-04 DE=-9.97D-06 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.51D-07 CP: 9.91D-01 1.05D+00 6.44D-01 6.41D-01 7.43D-01 + CP: 5.97D-01 6.37D-01 + E= -3705.07522524823 Delta-E= -0.000000677399 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.07522524823 IErMin= 8 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 7.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-03-0.365D-02 0.241D-02 0.868D-02 0.434D-01 0.918D-01 + Coeff-Com: 0.265D+00 0.593D+00 + Coeff: 0.172D-03-0.365D-02 0.241D-02 0.868D-02 0.434D-01 0.918D-01 + Coeff: 0.265D+00 0.593D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=2.80D-05 DE=-6.77D-07 OVMax= 7.88D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.53D-07 CP: 9.91D-01 1.05D+00 6.44D-01 6.42D-01 7.45D-01 + CP: 6.02D-01 6.93D-01 7.36D-01 + E= -3705.07522529322 Delta-E= -0.000000044984 Rises=F Damp=F + DIIS: error= 2.68D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.07522529322 IErMin= 9 ErrMin= 2.68D-06 + ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 5.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.459D-04-0.718D-03-0.637D-03-0.209D-03 0.395D-02 0.152D-01 + Coeff-Com: 0.896D-01 0.374D+00 0.519D+00 + Coeff: 0.459D-04-0.718D-03-0.637D-03-0.209D-03 0.395D-02 0.152D-01 + Coeff: 0.896D-01 0.374D+00 0.519D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=1.33D-05 DE=-4.50D-08 OVMax= 3.61D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 9.76D-08 CP: 9.91D-01 1.05D+00 6.44D-01 6.42D-01 7.45D-01 + CP: 6.02D-01 6.99D-01 8.08D-01 6.35D-01 + E= -3705.07522530705 Delta-E= -0.000000013832 Rises=F Damp=F + DIIS: error= 6.55D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.07522530705 IErMin=10 ErrMin= 6.55D-07 + ErrMax= 6.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D-05 0.791D-04-0.647D-03-0.121D-02-0.347D-02-0.382D-02 + Coeff-Com: 0.137D-01 0.127D+00 0.284D+00 0.585D+00 + Coeff: 0.305D-05 0.791D-04-0.647D-03-0.121D-02-0.347D-02-0.382D-02 + Coeff: 0.137D-01 0.127D+00 0.284D+00 0.585D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=5.07D-08 MaxDP=4.46D-06 DE=-1.38D-08 OVMax= 9.69D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.17D-08 CP: 9.91D-01 1.05D+00 6.44D-01 6.42D-01 7.45D-01 + CP: 6.03D-01 7.05D-01 8.19D-01 6.95D-01 6.64D-01 + E= -3705.07522530764 Delta-E= -0.000000000586 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.07522530764 IErMin=11 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-05 0.118D-03-0.334D-03-0.718D-03-0.250D-02-0.379D-02 + Coeff-Com: -0.444D-03 0.411D-01 0.122D+00 0.351D+00 0.494D+00 + Coeff: -0.253D-05 0.118D-03-0.334D-03-0.718D-03-0.250D-02-0.379D-02 + Coeff: -0.444D-03 0.411D-01 0.122D+00 0.351D+00 0.494D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=1.72D-08 MaxDP=1.62D-06 DE=-5.86D-10 OVMax= 4.23D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 9.93D-09 CP: 9.91D-01 1.05D+00 6.44D-01 6.42D-01 7.45D-01 + CP: 6.03D-01 7.05D-01 8.24D-01 6.98D-01 7.27D-01 + CP: 6.25D-01 + E= -3705.07522530808 Delta-E= -0.000000000447 Rises=F Damp=F + DIIS: error= 5.66D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.07522530808 IErMin=12 ErrMin= 5.66D-08 + ErrMax= 5.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-05 0.554D-04-0.112D-03-0.260D-03-0.984D-03-0.165D-02 + Coeff-Com: -0.182D-02 0.872D-02 0.352D-01 0.125D+00 0.268D+00 0.568D+00 + Coeff: -0.167D-05 0.554D-04-0.112D-03-0.260D-03-0.984D-03-0.165D-02 + Coeff: -0.182D-02 0.872D-02 0.352D-01 0.125D+00 0.268D+00 0.568D+00 + Gap= 0.139 Goal= None Shift= 0.000 + RMSDP=4.72D-09 MaxDP=4.52D-07 DE=-4.47D-10 OVMax= 1.01D-06 + + Error on total polarization charges = 0.01457 + SCF Done: E(RB3LYP) = -3705.07522531 A.U. after 12 cycles + NFock= 12 Conv=0.47D-08 -V/T= 2.0040 + KE= 3.690314849387D+03 PE=-3.514780486249D+04 EE= 1.450995347120D+04 + Leave Link 502 at Thu Oct 7 01:46:53 2021, MaxMem= 4294967296 cpu: 24368.6 elap: 1558.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 270 + Leave Link 701 at Thu Oct 7 01:47:18 2021, MaxMem= 4294967296 cpu: 388.1 elap: 24.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 01:47:18 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 01:51:25 2021, MaxMem= 4294967296 cpu: 3865.2 elap: 247.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.37134350D+00 2.09368151D+00-1.66659391D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001498461 0.001535153 -0.000603812 + 2 6 -0.001096791 0.000318847 0.002817054 + 3 6 0.003545681 -0.004847560 0.004969922 + 4 6 -0.005641703 0.000029334 -0.007771984 + 5 6 -0.002447862 0.001869060 0.010281406 + 6 6 0.003169051 0.000413390 0.009314911 + 7 1 -0.000063042 0.000266225 0.000007874 + 8 1 -0.000180373 -0.000183273 -0.000376599 + 9 1 0.004732080 0.000675451 0.018807122 + 10 1 0.004253011 -0.000128978 0.011020842 + 11 8 0.001683925 0.000459441 0.000113740 + 12 6 0.004000121 0.001318649 0.012085230 + 13 1 0.000692745 0.005353128 0.002643863 + 14 1 0.004696805 0.003235861 0.000168930 + 15 17 0.058131147 0.035583931 0.038531656 + 16 6 -0.004528245 0.003135589 -0.001188046 + 17 7 0.006023842 0.000230984 -0.004427970 + 18 1 0.002810979 -0.005147607 0.005545222 + 19 7 -0.003274965 0.004162243 -0.005597783 + 20 1 -0.001299612 -0.005614007 0.009939384 + 21 6 0.000869242 -0.001317738 -0.001758724 + 22 6 0.003750238 0.000226602 0.000389228 + 23 1 0.000765193 0.000234980 -0.002527145 + 24 6 0.000913357 0.001654341 0.001134921 + 25 6 -0.001138200 -0.001123154 0.000319803 + 26 1 -0.000693881 -0.000308954 -0.000851689 + 27 1 -0.000499176 0.000274868 0.000010692 + 28 6 -0.000435558 0.000496821 -0.000096456 + 29 1 0.000012636 -0.000237874 0.000121061 + 30 1 0.000080755 -0.000037163 0.000038545 + 31 1 0.000296454 -0.000238588 -0.000036828 + 32 1 -0.000170431 -0.000186706 -0.000310785 + 33 1 -0.000058969 0.000187930 0.000204281 + 34 1 -0.000092511 0.000122356 0.000069096 + 35 6 -0.002007690 -0.006583352 -0.000289439 + 36 1 -0.001797708 -0.001052031 -0.002021559 + 37 6 0.000220767 -0.002104868 0.003747182 + 38 6 0.000438313 0.000387319 -0.001585649 + 39 6 0.000798698 0.000766267 0.000392740 + 40 1 -0.000086472 0.000100278 0.000106765 + 41 1 -0.000097985 -0.000106557 -0.000036663 + 42 1 0.000156737 -0.000046336 -0.000108956 + 43 6 -0.000062434 0.001195866 -0.001978911 + 44 1 -0.000358141 -0.001531959 0.000673859 + 45 1 -0.000526172 -0.001123564 -0.000333192 + 46 1 -0.000422093 -0.000287346 -0.000193528 + 47 6 0.001165390 0.000101627 -0.000772027 + 48 1 -0.000371880 0.000384838 0.000029931 + 49 1 0.000315047 0.000428926 -0.000454781 + 50 1 -0.000056653 -0.000033166 0.000145564 + 51 8 0.003644008 0.011623811 0.007667107 + 52 6 0.002248963 0.000028092 -0.002006841 + 53 6 -0.001275747 -0.002112105 0.000988071 + 54 6 -0.000322160 0.000542579 0.000469281 + 55 6 0.000591001 -0.000005890 -0.000645320 + 56 1 -0.000203909 0.000280740 -0.000234865 + 57 1 -0.000328514 0.001228316 0.000469313 + 58 1 -0.000108694 -0.000282982 0.000170038 + 59 1 -0.000221871 0.000344606 -0.000339881 + 60 1 -0.000154082 -0.000057897 -0.000168264 + 61 1 -0.000059651 -0.000010666 0.000144887 + 62 7 0.001601818 0.005513592 -0.007055020 + 63 6 0.001851431 0.000485378 0.001268610 + 64 1 0.000567649 -0.000653525 -0.001648280 + 65 1 0.000250489 0.000232226 0.000023106 + 66 1 0.000146188 -0.000189393 -0.000248315 + 67 6 0.001203054 -0.002861142 -0.004149608 + 68 6 0.000932254 0.001942151 -0.022762029 + 69 6 -0.001755997 -0.000633277 0.000018094 + 70 6 -0.004256415 -0.004666517 -0.012740561 + 71 1 -0.004106283 0.005634018 -0.006390535 + 72 6 0.000649550 0.000674506 0.000707983 + 73 1 0.000375965 0.000518199 -0.000391719 + 74 6 0.000715382 -0.000793143 -0.002745479 + 75 1 -0.000873618 -0.000463165 -0.000349599 + 76 7 0.002927632 0.002636840 -0.000923093 + 77 6 -0.002940186 -0.001984278 -0.001271649 + 78 6 -0.000458428 -0.001910169 0.000601759 + 79 6 0.001023417 -0.000044264 0.000450150 + 80 6 -0.000743693 -0.000685048 0.001355800 + 81 1 0.000035834 -0.000161440 -0.000097488 + 82 6 0.000758095 -0.001299203 0.001766088 + 83 1 0.000340071 0.000008778 0.000085897 + 84 1 0.000387280 0.000115583 0.000050303 + 85 1 0.001748822 0.000850388 0.000080884 + 86 6 -0.000677979 -0.001030004 0.001537697 + 87 8 0.002375840 0.000960535 0.001327786 + 88 6 0.001370378 0.000682780 -0.000307406 + 89 1 -0.000092924 0.000224472 -0.000111592 + 90 1 0.000671500 -0.000249962 0.000538753 + 91 6 -0.000871138 0.000534889 -0.000598186 + 92 1 -0.000029122 -0.000064545 0.000120697 + 93 1 0.001898730 -0.000122237 -0.000135575 + 94 1 -0.000367367 0.000052276 0.000038536 + 95 8 0.000308916 -0.000087203 -0.001007579 + 96 6 -0.000723737 -0.002463416 -0.002988309 + 97 6 0.000214407 0.000363022 -0.001098122 + 98 6 -0.000297422 -0.002118684 0.001021223 + 99 6 -0.000361213 -0.001611325 0.001245629 + 100 1 0.000734305 0.000159661 -0.001406045 + 101 6 0.000735360 0.000407549 -0.000876913 + 102 1 0.000003943 -0.000241454 0.000169846 + 103 6 -0.000376502 0.000924297 0.001984957 + 104 6 0.000315062 0.001360128 -0.000184871 + 105 1 0.000152572 0.000043550 0.000080682 + 106 6 -0.001488083 -0.001022488 0.000696275 + 107 1 -0.001195070 0.002529854 0.008616312 + 108 6 0.000342359 0.000262389 0.000942600 + 109 6 0.000761719 0.000027755 -0.000366041 + 110 1 0.000179474 0.000275796 -0.000012701 + 111 1 -0.000007117 -0.000085949 0.000119722 + 112 1 0.000051359 0.000000035 0.000026492 + 113 6 -0.001663474 0.001910293 0.000429924 + 114 1 -0.000601668 0.000774712 -0.000751340 + 115 16 0.000320805 -0.001673191 0.002773190 + 116 6 -0.004400379 0.008907941 0.003062160 + 117 1 0.002273857 0.004101449 -0.012451546 + 118 8 -0.004356503 -0.016621228 0.007359863 + 119 6 -0.040975143 -0.068177710 -0.036615187 + 120 1 0.014587148 0.035244102 -0.014217449 + 121 6 0.036467454 0.038515836 0.029492875 + 122 6 0.003552874 0.002579617 0.011330984 + 123 1 -0.000696824 -0.001761535 0.000731819 + 124 1 -0.000134575 -0.002815197 -0.002052287 + 125 1 -0.002582772 -0.001860096 0.001748938 + 126 6 -0.088384546 -0.020483952 -0.018951503 + 127 1 0.019116636 -0.014273948 -0.017474228 + 128 1 0.003980289 -0.006309270 -0.007920733 + 129 1 -0.002180642 0.002435231 -0.003518995 + 130 1 -0.006337306 -0.002002791 0.009936959 + 131 6 0.001181907 -0.001630915 -0.005461981 + 132 6 0.000162922 -0.002308882 -0.002435916 + 133 1 -0.003546881 0.001416738 -0.000050983 + 134 1 -0.000491760 0.000297933 0.000422507 + 135 6 -0.001515994 -0.002075674 -0.004400055 + 136 6 -0.001006292 0.000652439 -0.000308159 + 137 1 -0.005259025 -0.001343385 -0.002451675 + 138 1 0.000056782 0.000034538 -0.000058166 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.088384546 RMS 0.008903242 + Leave Link 716 at Thu Oct 7 01:51:25 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.320872104 RMS 0.026108331 + Search for a local minimum. + Step number 8 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .26135D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 7 8 + ITU= 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00087 0.00223 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00290 0.00328 0.00339 0.00370 0.00387 + Eigenvalues --- 0.00392 0.00415 0.00495 0.00604 0.00640 + Eigenvalues --- 0.00696 0.00765 0.00788 0.00856 0.00890 + Eigenvalues --- 0.00989 0.01032 0.01067 0.01085 0.01124 + Eigenvalues --- 0.01175 0.01266 0.01399 0.01403 0.01440 + Eigenvalues --- 0.01491 0.01606 0.01611 0.01652 0.01674 + Eigenvalues --- 0.01729 0.01765 0.01770 0.01780 0.01784 + Eigenvalues --- 0.01793 0.01802 0.01803 0.01816 0.01846 + Eigenvalues --- 0.01898 0.01937 0.01980 0.01986 0.02000 + Eigenvalues --- 0.02004 0.02012 0.02013 0.02017 0.02021 + Eigenvalues --- 0.02064 0.02066 0.02073 0.02093 0.02102 + Eigenvalues --- 0.02117 0.02120 0.02124 0.02127 0.02131 + Eigenvalues --- 0.02135 0.02137 0.02149 0.02151 0.02154 + Eigenvalues --- 0.02156 0.02164 0.02167 0.02171 0.02178 + Eigenvalues --- 0.02178 0.02191 0.02219 0.02232 0.02253 + Eigenvalues --- 0.02264 0.02273 0.02280 0.02309 0.02440 + Eigenvalues --- 0.02678 0.02938 0.03101 0.03123 0.03191 + Eigenvalues --- 0.03506 0.03603 0.03939 0.04004 0.04038 + Eigenvalues --- 0.04128 0.04269 0.04294 0.04483 0.04571 + Eigenvalues --- 0.04627 0.04646 0.04759 0.04819 0.04867 + Eigenvalues --- 0.04879 0.04966 0.05121 0.05178 0.05183 + Eigenvalues --- 0.05206 0.05234 0.05262 0.05316 0.05339 + Eigenvalues --- 0.05383 0.05428 0.05495 0.05564 0.05598 + Eigenvalues --- 0.05629 0.05664 0.05675 0.05702 0.05709 + Eigenvalues --- 0.05720 0.05772 0.05787 0.05799 0.05855 + Eigenvalues --- 0.05989 0.06080 0.06119 0.06145 0.06172 + Eigenvalues --- 0.06432 0.06610 0.06677 0.06878 0.06899 + Eigenvalues --- 0.06965 0.07161 0.07490 0.07577 0.07772 + Eigenvalues --- 0.07858 0.07933 0.07951 0.08164 0.08195 + Eigenvalues --- 0.08467 0.08639 0.08935 0.09111 0.09425 + Eigenvalues --- 0.10310 0.10541 0.10819 0.11232 0.11655 + Eigenvalues --- 0.11712 0.11896 0.11981 0.11992 0.12778 + Eigenvalues --- 0.13212 0.13547 0.13771 0.14231 0.14734 + Eigenvalues --- 0.14759 0.15357 0.15587 0.15707 0.15858 + Eigenvalues --- 0.15982 0.15984 0.15984 0.15987 0.15990 + Eigenvalues --- 0.15993 0.15993 0.15994 0.15996 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 + Eigenvalues --- 0.16273 0.16362 0.17419 0.17615 0.17778 + Eigenvalues --- 0.18797 0.19440 0.20112 0.20199 0.21110 + Eigenvalues --- 0.21370 0.21464 0.21902 0.21996 0.22000 + Eigenvalues --- 0.22004 0.22209 0.22288 0.22317 0.22592 + Eigenvalues --- 0.22664 0.22679 0.23010 0.23420 0.23492 + Eigenvalues --- 0.23627 0.23743 0.23969 0.24243 0.24353 + Eigenvalues --- 0.24418 0.24576 0.24619 0.24726 0.24727 + Eigenvalues --- 0.24780 0.24832 0.24904 0.24917 0.24981 + Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25556 + Eigenvalues --- 0.26427 0.26586 0.27412 0.27586 0.28192 + Eigenvalues --- 0.28500 0.28531 0.28654 0.28766 0.29036 + Eigenvalues --- 0.29155 0.29214 0.29339 0.29425 0.29450 + Eigenvalues --- 0.29791 0.31127 0.31695 0.32671 0.33100 + Eigenvalues --- 0.33521 0.33528 0.33605 0.33638 0.33671 + Eigenvalues --- 0.33689 0.33741 0.33853 0.33856 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33925 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33953 0.34005 0.34008 + Eigenvalues --- 0.34012 0.34021 0.34031 0.34054 0.34070 + Eigenvalues --- 0.34094 0.34104 0.34107 0.34117 0.34123 + Eigenvalues --- 0.34134 0.34141 0.34151 0.34155 0.34192 + Eigenvalues --- 0.34208 0.34209 0.34244 0.34254 0.34345 + Eigenvalues --- 0.34392 0.34477 0.34555 0.34578 0.34633 + Eigenvalues --- 0.34690 0.34755 0.34857 0.34887 0.34894 + Eigenvalues --- 0.34900 0.34927 0.34983 0.34989 0.35004 + Eigenvalues --- 0.35008 0.35015 0.35023 0.35027 0.35035 + Eigenvalues --- 0.35060 0.35091 0.35118 0.35137 0.35155 + Eigenvalues --- 0.35214 0.35447 0.35491 0.35499 0.35561 + Eigenvalues --- 0.35590 0.36240 0.36407 0.36596 0.36663 + Eigenvalues --- 0.36756 0.37812 0.38388 0.38917 0.39195 + Eigenvalues --- 0.39679 0.39767 0.39849 0.40280 0.40365 + Eigenvalues --- 0.40891 0.40931 0.41826 0.41963 0.42022 + Eigenvalues --- 0.42060 0.42298 0.42541 0.42717 0.42767 + Eigenvalues --- 0.42868 0.42987 0.43112 0.44612 0.44693 + Eigenvalues --- 0.45797 0.46521 0.46648 0.46928 0.47513 + Eigenvalues --- 0.47657 0.47837 0.48034 0.48119 0.48576 + Eigenvalues --- 0.49032 0.49116 0.49163 0.49499 0.49746 + Eigenvalues --- 0.53641 0.53853 0.54322 0.57053 0.59362 + Eigenvalues --- 0.82737 0.95236 2.81446 6.55038 28.39310 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.75100169D-01 EMin= 8.72111456D-04 + Quartic linear search produced a step of -0.46938. + Maximum step size ( 0.424) exceeded in Quadratic search. + -- Step size scaled by 0.675 + Iteration 1 RMS(Cart)= 0.08020417 RMS(Int)= 0.01237381 + Iteration 2 RMS(Cart)= 0.07351507 RMS(Int)= 0.01072149 + Iteration 3 RMS(Cart)= 0.07067367 RMS(Int)= 0.00917592 + Iteration 4 RMS(Cart)= 0.06986197 RMS(Int)= 0.00768884 + Iteration 5 RMS(Cart)= 0.07193210 RMS(Int)= 0.00620484 + Iteration 6 RMS(Cart)= 0.07937828 RMS(Int)= 0.00464653 + Iteration 7 RMS(Cart)= 0.10038399 RMS(Int)= 0.00294918 + Iteration 8 RMS(Cart)= 0.10043467 RMS(Int)= 0.00120605 + Iteration 9 RMS(Cart)= 0.00333907 RMS(Int)= 0.00018555 + Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00018555 + Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018555 + Iteration 1 RMS(Cart)= 0.00007144 RMS(Int)= 0.00003828 + Iteration 2 RMS(Cart)= 0.00003291 RMS(Int)= 0.00004274 + Iteration 3 RMS(Cart)= 0.00001634 RMS(Int)= 0.00004758 + Iteration 4 RMS(Cart)= 0.00000818 RMS(Int)= 0.00005042 + Iteration 5 RMS(Cart)= 0.00000409 RMS(Int)= 0.00005192 + Iteration 6 RMS(Cart)= 0.00000204 RMS(Int)= 0.00005269 + Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00005307 + Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00005327 + ITry= 1 IFail=0 DXMaxC= 3.57D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Iteration 1 RMS(Cart)= 0.07922258 RMS(Int)= 0.01071175 + Iteration 2 RMS(Cart)= 0.07489230 RMS(Int)= 0.00906773 + Iteration 3 RMS(Cart)= 0.07296892 RMS(Int)= 0.00751678 + Iteration 4 RMS(Cart)= 0.07426652 RMS(Int)= 0.00599379 + Iteration 5 RMS(Cart)= 0.08141883 RMS(Int)= 0.00441462 + Iteration 6 RMS(Cart)= 0.10324478 RMS(Int)= 0.00273245 + Iteration 7 RMS(Cart)= 0.08791833 RMS(Int)= 0.00093062 + Iteration 8 RMS(Cart)= 0.00258345 RMS(Int)= 0.00018062 + Iteration 9 RMS(Cart)= 0.00000201 RMS(Int)= 0.00018062 + Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018062 + Iteration 1 RMS(Cart)= 0.00006860 RMS(Int)= 0.00003645 + Iteration 2 RMS(Cart)= 0.00003153 RMS(Int)= 0.00004071 + Iteration 3 RMS(Cart)= 0.00001561 RMS(Int)= 0.00004535 + Iteration 4 RMS(Cart)= 0.00000779 RMS(Int)= 0.00004807 + Iteration 5 RMS(Cart)= 0.00000389 RMS(Int)= 0.00004950 + Iteration 6 RMS(Cart)= 0.00000194 RMS(Int)= 0.00005024 + Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00005060 + ITry= 2 IFail=0 DXMaxC= 3.24D+00 DCOld= 3.57D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Iteration 1 RMS(Cart)= 0.08041133 RMS(Int)= 0.00907236 + Iteration 2 RMS(Cart)= 0.07682556 RMS(Int)= 0.00743374 + Iteration 3 RMS(Cart)= 0.07687187 RMS(Int)= 0.00586070 + Iteration 4 RMS(Cart)= 0.08314578 RMS(Int)= 0.00426026 + Iteration 5 RMS(Cart)= 0.10458936 RMS(Int)= 0.00259491 + Iteration 6 RMS(Cart)= 0.08070495 RMS(Int)= 0.00078881 + Iteration 7 RMS(Cart)= 0.00220459 RMS(Int)= 0.00017659 + Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00017659 + Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017659 + Iteration 1 RMS(Cart)= 0.00006513 RMS(Int)= 0.00003438 + Iteration 2 RMS(Cart)= 0.00002984 RMS(Int)= 0.00003840 + Iteration 3 RMS(Cart)= 0.00001473 RMS(Int)= 0.00004279 + Iteration 4 RMS(Cart)= 0.00000733 RMS(Int)= 0.00004537 + Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.00004673 + Iteration 6 RMS(Cart)= 0.00000182 RMS(Int)= 0.00004742 + Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.00004776 + ITry= 3 IFail=0 DXMaxC= 2.92D+00 DCOld= 3.24D+00 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63822 -0.01516 -0.00102 -0.00123 -0.00201 2.63621 + R2 2.64262 -0.01076 -0.00065 -0.00042 -0.00098 2.64164 + R3 2.05774 -0.00024 -0.00013 -0.00013 -0.00023 2.05751 + R4 2.63878 -0.00798 -0.00053 -0.00249 -0.00253 2.63625 + R5 2.05706 -0.00034 -0.00030 0.00014 -0.00019 2.05687 + R6 2.62303 0.02055 0.00351 0.00579 0.00813 2.63116 + R7 2.59921 -0.01280 -0.00377 0.01077 0.00475 2.60396 + R8 2.63612 -0.02896 0.00132 -0.00652 -0.00390 2.63222 + R9 2.85520 0.01198 0.00254 -0.00459 -0.00105 2.85415 + R10 2.64084 0.00689 -0.00131 0.00068 -0.00075 2.64008 + R11 2.05296 -0.01677 -0.00106 -0.00206 -0.00271 2.05025 + R12 2.05743 -0.00943 -0.00007 -0.00363 -0.00298 2.05446 + R13 2.73324 -0.00073 -0.00098 -0.00007 -0.00107 2.73216 + R14 2.06894 0.00070 0.00084 -0.00182 -0.00061 2.06832 + R15 2.06010 0.00126 0.00079 0.00019 0.00094 2.06105 + R16 2.85157 0.00067 0.03380 -0.05016 -0.00636 2.84522 + R17 4.67958 0.01245 -0.09267 0.11888 0.00397 4.68355 + R18 3.96843 0.01758 0.00000 0.00000 -0.00002 3.96841 + R19 4.46668 0.04004 -0.07504 0.16020 0.05420 4.52088 + R20 3.96842 0.01249 0.00000 0.00000 0.00000 3.96843 + R21 2.56086 -0.00555 0.00244 -0.00292 0.00010 2.56096 + R22 2.57622 0.00544 -0.00047 -0.00087 -0.00116 2.57506 + R23 3.19944 -0.00299 0.00238 -0.00403 -0.00084 3.19860 + R24 1.90496 0.00499 0.00452 -0.00133 0.00346 1.90842 + R25 2.74328 -0.00131 0.00150 -0.00354 -0.00133 2.74195 + R26 1.90276 0.00929 0.00739 -0.00973 -0.00040 1.90237 + R27 2.77676 -0.00716 -0.00153 0.00654 0.00370 2.78046 + R28 2.91360 0.00139 -0.00048 0.00237 0.00139 2.91498 + R29 2.05820 0.00230 0.00075 0.00012 0.00085 2.05905 + R30 2.92000 -0.00105 0.00456 0.00175 0.00592 2.92593 + R31 2.87934 -0.00059 0.00027 -0.00140 -0.00083 2.87851 + R32 2.08599 -0.00069 -0.00105 0.00057 -0.00059 2.08540 + R33 2.07578 -0.00022 -0.00032 0.00005 -0.00028 2.07550 + R34 2.88199 -0.00209 0.00025 -0.00265 -0.00183 2.88016 + R35 2.07245 0.00017 0.00025 -0.00022 0.00007 2.07252 + R36 2.07169 -0.00008 -0.00004 0.00014 0.00007 2.07176 + R37 2.91231 0.00170 0.00021 0.00091 0.00092 2.91323 + R38 2.88833 -0.00365 -0.00116 -0.00632 -0.00619 2.88213 + R39 2.07458 -0.00013 -0.00002 -0.00003 -0.00005 2.07453 + R40 2.07974 0.00017 0.00024 -0.00025 0.00004 2.07978 + R41 2.07390 0.00018 0.00015 -0.00015 0.00003 2.07393 + R42 2.08146 -0.00003 -0.00003 0.00008 0.00004 2.08150 + R43 2.06386 0.00069 -0.00004 0.00061 0.00044 2.06430 + R44 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0.02387 -0.00184 0.00004 0.00116 0.00097 0.02484 + D341 0.03045 -0.00163 -0.00009 0.00125 0.00091 0.03137 + D342 -3.09633 -0.00293 -0.00006 0.00191 0.00147 -3.09486 + D343 3.13896 0.00121 -0.00023 -0.00035 -0.00051 3.13845 + D344 0.01217 -0.00009 -0.00019 0.00031 0.00005 0.01222 + D345 -0.00250 -0.00069 0.00007 0.00010 0.00015 -0.00235 + D346 3.13700 0.00005 0.00019 0.00004 0.00022 3.13722 + D347 -3.12099 -0.00200 -0.00040 0.00066 0.00012 -3.12087 + D348 0.01851 -0.00126 -0.00028 0.00060 0.00020 0.01871 + D349 -0.01432 0.00054 0.00005 -0.00058 -0.00041 -0.01473 + D350 3.13665 0.00002 -0.00001 -0.00012 -0.00010 3.13655 + D351 3.11245 0.00181 0.00000 -0.00119 -0.00095 3.11150 + D352 -0.01977 0.00129 -0.00005 -0.00073 -0.00063 -0.02040 + D353 0.01242 -0.00053 0.00007 0.00039 0.00037 0.01279 + D354 -3.13651 0.00035 0.00005 -0.00008 -0.00001 -3.13652 + D355 -3.12708 -0.00127 -0.00006 0.00045 0.00030 -3.12678 + D356 0.00717 -0.00039 -0.00008 -0.00001 -0.00009 0.00708 + D357 -0.00370 0.00056 -0.00014 -0.00010 -0.00021 -0.00391 + D358 -3.13792 -0.00032 -0.00012 0.00037 0.00017 -3.13775 + D359 3.12838 0.00110 -0.00008 -0.00057 -0.00053 3.12785 + D360 -0.00585 0.00021 -0.00007 -0.00010 -0.00015 -0.00599 + D361 -0.74661 0.04980 0.01191 -0.00116 0.01090 -0.73572 + D362 -2.84398 0.00731 -0.01102 0.02168 0.00645 -2.83753 + D363 1.44841 0.03864 -0.00371 0.02080 0.01289 1.46130 + D364 -0.31275 0.00372 -0.00054 0.00061 0.00013 -0.31262 + D365 2.71813 0.01691 -0.01287 0.02445 0.00685 2.72498 + D366 1.70821 0.01238 0.00528 -0.00262 0.00307 1.71128 + D367 -2.54860 0.01279 0.00506 -0.00478 0.00094 -2.54766 + D368 1.71341 -0.00531 -0.00079 -0.00039 -0.00093 1.71248 + D369 -1.53889 0.00787 -0.01311 0.02346 0.00578 -1.53311 + D370 -2.54881 0.00334 0.00504 -0.00362 0.00200 -2.54681 + D371 -0.52244 0.00375 0.00481 -0.00577 -0.00012 -0.52256 + D372 -2.52398 -0.04573 -0.00130 -0.02343 -0.01981 -2.54379 + D373 0.50690 -0.03255 -0.01362 0.00041 -0.01309 0.49381 + D374 -0.50302 -0.03707 0.00453 -0.02667 -0.01687 -0.51989 + D375 1.52335 -0.03666 0.00430 -0.02882 -0.01900 1.50436 + D376 -0.58467 -0.00613 0.00336 -0.01408 -0.00761 -0.59228 + D377 2.74990 0.00549 -0.01861 0.04021 0.01273 2.76263 + D378 1.57484 0.00533 0.00482 -0.00172 0.00362 1.57846 + D379 -1.37377 0.01695 -0.01716 0.05257 0.02395 -1.34982 + D380 -2.89028 0.00177 -0.00561 0.01776 0.00924 -2.88104 + D381 0.44429 0.01340 -0.02759 0.07206 0.02957 0.47386 + D382 0.49226 0.00300 -0.00123 0.01041 0.00693 0.49919 + D383 2.49005 0.00333 -0.00108 0.01056 0.00721 2.49726 + D384 -1.65262 0.00114 0.00035 0.00423 0.00356 -1.64905 + D385 2.19206 0.00533 -0.00590 0.01632 0.00786 2.19991 + D386 -2.09334 0.00566 -0.00575 0.01648 0.00814 -2.08520 + D387 0.04718 0.00346 -0.00431 0.01015 0.00449 0.05167 + D388 -1.09394 -0.00539 0.00560 -0.01800 -0.00933 -1.10327 + D389 0.90385 -0.00506 0.00575 -0.01785 -0.00905 0.89480 + D390 3.04437 -0.00726 0.00719 -0.02418 -0.01269 3.03168 + D391 2.66827 -0.01521 0.03630 -0.07584 -0.02341 2.64486 + D392 -1.65374 -0.00921 0.00973 -0.02925 -0.01211 -1.66586 + D393 0.58203 -0.01276 0.02471 -0.05966 -0.02232 0.55970 + D394 -0.28315 -0.00450 0.01464 -0.02449 -0.00531 -0.28846 + D395 1.67802 0.00149 -0.01193 0.02209 0.00599 1.68401 + D396 -2.36939 -0.00206 0.00306 -0.00832 -0.00422 -2.37361 + D397 3.12871 0.00018 0.00030 -0.00066 -0.00023 3.12848 + D398 -0.00635 -0.00034 0.00031 -0.00204 -0.00132 -0.00767 + D399 0.00481 -0.00085 -0.00070 0.00204 0.00094 0.00575 + D400 -3.13024 -0.00137 -0.00069 0.00066 -0.00016 -3.13040 + D401 -0.00982 0.00029 -0.00064 0.00359 0.00223 -0.00759 + D402 3.13400 0.00098 -0.00001 0.00115 0.00091 3.13491 + D403 3.13827 -0.00022 -0.00063 0.00220 0.00113 3.13940 + D404 -0.00109 0.00047 0.00000 -0.00024 -0.00019 -0.00128 + D405 0.01019 0.00081 0.00018 -0.00024 -0.00001 0.01018 + D406 -3.13365 0.00012 -0.00045 0.00221 0.00132 -3.13233 + D407 -3.14022 0.00193 0.00084 -0.00286 -0.00145 3.14152 + D408 -0.00087 0.00124 0.00020 -0.00041 -0.00013 -0.00099 + Item Value Threshold Converged? + Maximum Force 0.320872 0.000450 NO + RMS Force 0.026135 0.000300 NO + Maximum Displacement 2.915675 0.001800 NO + RMS Displacement 0.498664 0.001200 NO + Predicted change in Energy=-9.941313D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 01:51:30 2021, MaxMem= 4294967296 cpu: 71.0 elap: 5.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 2.11D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.267456 -2.357443 -3.122096 + 2 6 0 -4.376165 -1.904267 -4.094886 + 3 6 0 -3.110199 -1.469302 -3.702100 + 4 6 0 -2.718945 -1.456502 -2.365913 + 5 6 0 -3.627076 -1.888740 -1.402239 + 6 6 0 -4.895697 -2.340094 -1.774652 + 7 1 0 -6.254937 -2.709417 -3.416130 + 8 1 0 -4.640936 -1.878640 -5.150330 + 9 1 0 -3.330111 -1.878408 -0.358779 + 10 1 0 -5.592556 -2.684054 -1.014376 + 11 8 0 -2.216116 -0.999942 -4.639690 + 12 6 0 -1.643289 0.251477 -4.196798 + 13 1 0 -2.485584 0.902843 -3.943393 + 14 1 0 -1.102115 0.632550 -5.063660 + 15 17 0 0.807766 2.005469 -3.349260 + 16 6 0 0.158000 3.015656 0.628238 + 17 7 0 -1.019711 3.020280 -0.042249 + 18 1 0 -0.937541 3.160827 -1.038934 + 19 7 0 1.193646 2.908378 -0.250842 + 20 1 0 0.884485 2.947840 -1.208071 + 21 6 0 2.579013 3.391033 -0.138212 + 22 6 0 2.766816 4.359549 -1.324022 + 23 1 0 2.665603 3.945376 0.795830 + 24 6 0 5.046185 2.693760 -0.545808 + 25 6 0 4.201830 4.817143 -1.551213 + 26 1 0 2.411836 3.860307 -2.241936 + 27 1 0 2.097695 5.215674 -1.164007 + 28 6 0 5.097290 3.601855 -1.768787 + 29 1 0 5.651934 1.792259 -0.698066 + 30 1 0 5.496013 3.220159 0.304187 + 31 1 0 4.240307 5.494597 -2.414191 + 32 1 0 4.558639 5.392943 -0.683804 + 33 1 0 6.134884 3.904771 -1.958774 + 34 1 0 4.758497 3.052984 -2.661660 + 35 6 0 -2.353115 3.165265 0.511238 + 36 1 0 -2.287007 3.847124 1.362119 + 37 6 0 -2.951405 1.803451 0.960676 + 38 6 0 -3.279523 3.847609 -0.551537 + 39 6 0 -4.680367 3.987212 0.063254 + 40 1 0 -5.142853 3.010786 0.250626 + 41 1 0 -4.651913 4.543800 1.009109 + 42 1 0 -5.332376 4.537107 -0.626625 + 43 6 0 -3.377654 3.070298 -1.873165 + 44 1 0 -2.418847 3.034076 -2.402846 + 45 1 0 -3.729939 2.047696 -1.714917 + 46 1 0 -4.084087 3.584416 -2.538700 + 47 6 0 -2.708049 5.247331 -0.836415 + 48 1 0 -2.628421 5.838213 0.085225 + 49 1 0 -1.714265 5.197908 -1.298403 + 50 1 0 -3.367802 5.785561 -1.528710 + 51 8 0 -2.931208 0.789214 0.232490 + 52 6 0 -4.271314 0.483044 2.569870 + 53 6 0 -3.586026 2.777644 3.186150 + 54 6 0 -4.715838 0.844196 4.017468 + 55 6 0 -3.785082 1.969773 4.464789 + 56 1 0 -4.420666 3.472573 3.018388 + 57 1 0 -2.642876 3.327959 3.177247 + 58 1 0 -5.751483 1.209197 3.994104 + 59 1 0 -4.686039 -0.037385 4.664479 + 60 1 0 -4.208848 2.577036 5.271988 + 61 1 0 -2.823714 1.573540 4.812909 + 62 7 0 -3.575205 1.738323 2.141015 + 63 6 0 -5.487711 0.242586 1.670832 + 64 1 0 -5.181294 -0.040326 0.659004 + 65 1 0 -6.125659 -0.544777 2.087529 + 66 1 0 -6.084664 1.161059 1.622745 + 67 6 0 -3.307024 -0.698250 2.575283 + 68 6 0 -3.771524 -1.962381 2.290979 + 69 6 0 -1.936168 -0.530345 2.905317 + 70 6 0 -2.913477 -3.089442 2.278051 + 71 1 0 -4.814846 -2.123478 2.036802 + 72 6 0 -1.083138 -1.606098 2.940313 + 73 1 0 -1.536565 0.462535 3.091674 + 74 6 0 -1.538130 -2.914709 2.617783 + 75 1 0 -0.035875 -1.449448 3.189288 + 76 7 0 3.738062 1.467368 1.065968 + 77 6 0 3.742199 0.093760 1.062790 + 78 6 0 4.155808 1.942094 2.319910 + 79 6 0 4.171420 -0.327743 2.323422 + 80 6 0 4.400315 0.843528 3.106301 + 81 1 0 4.749148 0.861220 4.131813 + 82 6 0 4.293514 3.373679 2.725067 + 83 1 0 4.784113 3.403639 3.703824 + 84 1 0 4.904181 3.965702 2.033239 + 85 1 0 3.316837 3.859632 2.824277 + 86 6 0 4.524944 -1.673708 2.781620 + 87 8 0 4.587797 -2.567484 1.766457 + 88 6 0 5.005854 -3.918606 2.059983 + 89 1 0 6.076205 -3.908119 2.303240 + 90 1 0 4.469704 -4.279270 2.945406 + 91 6 0 4.721186 -4.739424 0.821002 + 92 1 0 5.043946 -5.776040 0.977873 + 93 1 0 3.654392 -4.736230 0.580543 + 94 1 0 5.258008 -4.332641 -0.044242 + 95 8 0 4.805932 -1.959497 3.933749 + 96 6 0 3.326284 -0.750871 -0.074781 + 97 6 0 2.215927 -1.544495 0.117753 + 98 6 0 4.097862 -0.916521 -1.258097 + 99 6 0 1.857004 -2.565520 -0.783712 + 100 1 0 1.613152 -1.410043 1.005128 + 101 6 0 3.753743 -1.878437 -2.183375 + 102 1 0 4.986114 -0.306940 -1.410851 + 103 6 0 0.769130 -3.442602 -0.517341 + 104 6 0 2.639971 -2.742393 -1.968279 + 105 1 0 4.355269 -2.010253 -3.081920 + 106 6 0 0.458147 -4.445139 -1.404303 + 107 1 0 0.204259 -3.321353 0.404326 + 108 6 0 2.282646 -3.782524 -2.867047 + 109 6 0 1.216382 -4.611578 -2.592260 + 110 1 0 -0.372497 -5.116400 -1.194396 + 111 1 0 2.870576 -3.921119 -3.773751 + 112 1 0 0.955120 -5.407477 -3.287887 + 113 6 0 3.619726 2.245093 -0.170984 + 114 1 0 3.264500 1.544798 -0.935747 + 115 16 0 0.306029 3.153785 2.308708 + 116 6 0 -1.290982 -1.071537 -2.059509 + 117 1 0 -0.667099 -1.954269 -2.309577 + 118 8 0 -1.025050 -0.665998 -0.711724 + 119 6 0 -0.757708 0.118605 -2.986429 + 120 1 0 -0.930519 0.876432 -2.281703 + 121 6 0 0.741963 -0.091873 -3.266768 + 122 6 0 1.020947 -0.894826 -4.497451 + 123 1 0 1.701485 -0.337048 -5.155502 + 124 1 0 1.573469 -1.790071 -4.185721 + 125 1 0 0.124542 -1.175130 -5.051314 + 126 6 0 2.002932 0.124006 -2.480362 + 127 1 0 2.852381 -0.575931 -2.767000 + 128 1 0 2.537569 1.057470 -2.628785 + 129 1 0 1.836160 -0.034673 -1.408947 + 130 1 0 -1.748045 -0.069721 -0.358507 + 131 6 0 -0.679258 -4.042680 2.590462 + 132 6 0 -1.149382 -5.280435 2.221915 + 133 1 0 0.361430 -3.902988 2.850360 + 134 1 0 -0.477290 -6.134400 2.193549 + 135 6 0 -3.371850 -4.381619 1.903963 + 136 6 0 -2.508809 -5.451942 1.870463 + 137 1 0 -4.418427 -4.511393 1.633808 + 138 1 0 -2.869704 -6.435098 1.574016 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0388727 0.0320336 0.0287197 + Leave Link 202 at Thu Oct 7 01:51:31 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13119.7681778226 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3967293872 Hartrees. + Nuclear repulsion after empirical dispersion term = 13119.3714484354 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7692 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.22D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 625 + GePol: Fraction of low-weight points (<1% of avg) = 8.13% + GePol: Cavity surface area = 940.393 Ang**2 + GePol: Cavity volume = 1291.407 Ang**3 + Leave Link 301 at Thu Oct 7 01:51:31 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.55D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1236 1225 1225 1233 1236 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 01:51:42 2021, MaxMem= 4294967296 cpu: 171.6 elap: 11.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 01:51:42 2021, MaxMem= 4294967296 cpu: 9.0 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997149 0.010246 0.071309 -0.022456 Ang= 8.66 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.95407303859 + Leave Link 401 at Thu Oct 7 01:51:58 2021, MaxMem= 4294967296 cpu: 254.4 elap: 16.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 920000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 177500592. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-14 for 4326. + Iteration 1 A*A^-1 deviation from orthogonality is 6.68D-15 for 5112 941. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-14 for 4326. + Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 7243 3828. + E= -3704.25494475105 + DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.25494475105 IErMin= 1 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-01 BMatP= 5.06D-01 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.92D-03 MaxDP=1.08D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.92D-03 CP: 1.00D+00 + E= -3703.43500330342 Delta-E= 0.819941447629 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.50D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.25494475105 IErMin= 1 ErrMin= 1.44D-02 + ErrMax= 1.50D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+00 BMatP= 5.06D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.752D+00 0.248D+00 + Coeff: 0.752D+00 0.248D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.18D-03 MaxDP=6.54D-02 DE= 8.20D-01 OVMax= 1.13D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.07D-03 CP: 9.88D-01 2.59D-01 + E= -3704.91096207594 Delta-E= -1.475958772520 Rises=F Damp=F + DIIS: error= 6.73D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3704.91096207594 IErMin= 3 ErrMin= 6.73D-03 + ErrMax= 6.73D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-01 BMatP= 5.06D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-01 0.226D+00 0.762D+00 + Coeff: 0.116D-01 0.226D+00 0.762D+00 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=4.24D-04 MaxDP=5.38D-02 DE=-1.48D+00 OVMax= 5.62D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.27D-04 CP: 9.87D-01 3.65D-01 8.34D-01 + E= -3705.02829197431 Delta-E= -0.117329898370 Rises=F Damp=F + DIIS: error= 4.47D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.02829197431 IErMin= 4 ErrMin= 4.47D-03 + ErrMax= 4.47D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-02 BMatP= 1.52D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D-01 0.112D+00 0.450D+00 0.455D+00 + Coeff: -0.170D-01 0.112D+00 0.450D+00 0.455D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=2.65D-02 DE=-1.17D-01 OVMax= 3.96D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.17D-04 CP: 9.89D-01 3.65D-01 8.62D-01 5.93D-01 + E= -3705.05348224772 Delta-E= -0.025190273413 Rises=F Damp=F + DIIS: error= 1.00D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.05348224772 IErMin= 5 ErrMin= 1.00D-03 + ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-03 BMatP= 3.23D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.807D-02 0.283D-01 0.141D+00 0.260D+00 0.580D+00 + Coeff: -0.807D-02 0.283D-01 0.141D+00 0.260D+00 0.580D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=5.70D-05 MaxDP=8.20D-03 DE=-2.52D-02 OVMax= 1.20D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.70D-05 CP: 9.88D-01 3.66D-01 8.61D-01 6.32D-01 6.48D-01 + E= -3705.05555591317 Delta-E= -0.002073665455 Rises=F Damp=F + DIIS: error= 3.04D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.05555591317 IErMin= 6 ErrMin= 3.04D-04 + ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-04 BMatP= 2.82D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D-02 0.582D-02 0.405D-01 0.113D+00 0.353D+00 0.490D+00 + Coeff: -0.253D-02 0.582D-02 0.405D-01 0.113D+00 0.353D+00 0.490D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=2.16D-05 MaxDP=2.57D-03 DE=-2.07D-03 OVMax= 4.36D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.42D-05 CP: 9.88D-01 3.65D-01 8.62D-01 6.39D-01 6.74D-01 + CP: 5.74D-01 + E= -3705.05591468614 Delta-E= -0.000358772966 Rises=F Damp=F + DIIS: error= 7.68D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.05591468614 IErMin= 7 ErrMin= 7.68D-05 + ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-05 BMatP= 4.37D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D-03 0.321D-04 0.553D-02 0.314D-01 0.123D+00 0.269D+00 + Coeff-Com: 0.572D+00 + Coeff: -0.598D-03 0.321D-04 0.553D-02 0.314D-01 0.123D+00 0.269D+00 + Coeff: 0.572D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=6.79D-06 MaxDP=8.00D-04 DE=-3.59D-04 OVMax= 1.16D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.57D-06 CP: 9.88D-01 3.64D-01 8.63D-01 6.41D-01 6.77D-01 + CP: 6.32D-01 6.91D-01 + E= -3705.05594160168 Delta-E= -0.000026915543 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.05594160168 IErMin= 8 ErrMin= 2.96D-05 + ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.75D-06 BMatP= 3.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-03-0.425D-03 0.120D-03 0.973D-02 0.447D-01 0.120D+00 + Coeff-Com: 0.336D+00 0.490D+00 + Coeff: -0.153D-03-0.425D-03 0.120D-03 0.973D-02 0.447D-01 0.120D+00 + Coeff: 0.336D+00 0.490D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=2.67D-04 DE=-2.69D-05 OVMax= 4.31D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.15D-06 CP: 9.88D-01 3.64D-01 8.63D-01 6.42D-01 6.80D-01 + CP: 6.29D-01 7.25D-01 6.08D-01 + E= -3705.05594526877 Delta-E= -0.000003667083 Rises=F Damp=F + DIIS: error= 6.65D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.05594526877 IErMin= 9 ErrMin= 6.65D-06 + ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-07 BMatP= 3.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.364D-04-0.205D-03-0.416D-03 0.224D-02 0.120D-01 0.379D-01 + Coeff-Com: 0.120D+00 0.240D+00 0.589D+00 + Coeff: -0.364D-04-0.205D-03-0.416D-03 0.224D-02 0.120D-01 0.379D-01 + Coeff: 0.120D+00 0.240D+00 0.589D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=6.42D-05 DE=-3.67D-06 OVMax= 1.43D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.14D-07 CP: 9.88D-01 3.64D-01 8.63D-01 6.42D-01 6.81D-01 + CP: 6.32D-01 7.20D-01 6.43D-01 7.28D-01 + E= -3705.05594542283 Delta-E= -0.000000154061 Rises=F Damp=F + DIIS: error= 3.53D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.05594542283 IErMin=10 ErrMin= 3.53D-06 + ErrMax= 3.53D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-08 BMatP= 1.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-05-0.572D-04-0.271D-03-0.149D-03 0.222D-03 0.399D-02 + Coeff-Com: 0.187D-01 0.623D-01 0.343D+00 0.572D+00 + Coeff: 0.175D-05-0.572D-04-0.271D-03-0.149D-03 0.222D-03 0.399D-02 + Coeff: 0.187D-01 0.623D-01 0.343D+00 0.572D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=2.32D-07 MaxDP=2.81D-05 DE=-1.54D-07 OVMax= 6.49D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.52D-07 CP: 9.88D-01 3.64D-01 8.63D-01 6.42D-01 6.81D-01 + CP: 6.31D-01 7.25D-01 6.39D-01 7.95D-01 6.66D-01 + E= -3705.05594545698 Delta-E= -0.000000034157 Rises=F Damp=F + DIIS: error= 9.78D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.05594545698 IErMin=11 ErrMin= 9.78D-07 + ErrMax= 9.78D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-09 BMatP= 3.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-05-0.139D-04-0.118D-03-0.289D-03-0.103D-02-0.127D-02 + Coeff-Com: -0.767D-03 0.119D-01 0.136D+00 0.319D+00 0.536D+00 + Coeff: 0.467D-05-0.139D-04-0.118D-03-0.289D-03-0.103D-02-0.127D-02 + Coeff: -0.767D-03 0.119D-01 0.136D+00 0.319D+00 0.536D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=8.34D-08 MaxDP=1.11D-05 DE=-3.42D-08 OVMax= 1.79D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.12D-08 CP: 9.88D-01 3.64D-01 8.63D-01 6.42D-01 6.81D-01 + CP: 6.32D-01 7.25D-01 6.43D-01 8.01D-01 7.33D-01 + CP: 6.59D-01 + E= -3705.05594546087 Delta-E= -0.000000003885 Rises=F Damp=F + DIIS: error= 3.06D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.05594546087 IErMin=12 ErrMin= 3.06D-07 + ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.02D-10 BMatP= 3.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-05 0.157D-06-0.285D-04-0.137D-03-0.609D-03-0.122D-02 + Coeff-Com: -0.282D-02-0.153D-02 0.316D-01 0.104D+00 0.307D+00 0.564D+00 + Coeff: 0.205D-05 0.157D-06-0.285D-04-0.137D-03-0.609D-03-0.122D-02 + Coeff: -0.282D-02-0.153D-02 0.316D-01 0.104D+00 0.307D+00 0.564D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=2.93D-08 MaxDP=3.79D-06 DE=-3.89D-09 OVMax= 6.61D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.78D-08 CP: 9.88D-01 3.64D-01 8.63D-01 6.42D-01 6.81D-01 + CP: 6.32D-01 7.25D-01 6.43D-01 8.08D-01 7.34D-01 + CP: 7.35D-01 6.41D-01 + E= -3705.05594546090 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.05594546090 IErMin=13 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.13D-11 BMatP= 5.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-06 0.150D-05-0.547D-05-0.572D-04-0.285D-03-0.661D-03 + Coeff-Com: -0.177D-02-0.240D-02 0.514D-02 0.307D-01 0.131D+00 0.351D+00 + Coeff-Com: 0.487D+00 + Coeff: 0.854D-06 0.150D-05-0.547D-05-0.572D-04-0.285D-03-0.661D-03 + Coeff: -0.177D-02-0.240D-02 0.514D-02 0.307D-01 0.131D+00 0.351D+00 + Coeff: 0.487D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=9.89D-09 MaxDP=1.04D-06 DE=-2.91D-11 OVMax= 2.00D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 6.26D-09 CP: 9.88D-01 3.64D-01 8.63D-01 6.42D-01 6.81D-01 + CP: 6.32D-01 7.25D-01 6.44D-01 8.08D-01 7.40D-01 + CP: 7.38D-01 7.19D-01 6.64D-01 + E= -3705.05594546173 Delta-E= -0.000000000833 Rises=F Damp=F + DIIS: error= 5.59D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -3705.05594546173 IErMin=14 ErrMin= 5.59D-08 + ErrMax= 5.59D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-12 BMatP= 8.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-06 0.860D-06 0.960D-06-0.137D-04-0.810D-04-0.212D-03 + Coeff-Com: -0.611D-03-0.117D-02-0.154D-02 0.278D-02 0.306D-01 0.126D+00 + Coeff-Com: 0.284D+00 0.560D+00 + Coeff: 0.206D-06 0.860D-06 0.960D-06-0.137D-04-0.810D-04-0.212D-03 + Coeff: -0.611D-03-0.117D-02-0.154D-02 0.278D-02 0.306D-01 0.126D+00 + Coeff: 0.284D+00 0.560D+00 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=3.16D-09 MaxDP=4.19D-07 DE=-8.33D-10 OVMax= 5.95D-07 + + Error on total polarization charges = 0.01463 + SCF Done: E(RB3LYP) = -3705.05594546 A.U. after 14 cycles + NFock= 14 Conv=0.32D-08 -V/T= 2.0040 + KE= 3.690398321164D+03 PE=-3.490170962260D+04 EE= 1.438688390754D+04 + Leave Link 502 at Thu Oct 7 02:21:29 2021, MaxMem= 4294967296 cpu: 27829.5 elap: 1770.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 292 + Leave Link 701 at Thu Oct 7 02:21:59 2021, MaxMem= 4294967296 cpu: 442.9 elap: 29.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 02:21:59 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 02:25:53 2021, MaxMem= 4294967296 cpu: 3669.1 elap: 233.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.72413198D+00 1.58201991D+00-2.01372036D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000598554 0.000567727 -0.000562964 + 2 6 -0.001646272 0.000176930 0.001393152 + 3 6 0.000710818 -0.001018397 0.005966602 + 4 6 -0.004217744 0.000771455 -0.006542261 + 5 6 0.000904947 -0.002578730 -0.003129576 + 6 6 -0.001046030 0.000940359 0.000554045 + 7 1 -0.000083991 0.000167201 -0.000086128 + 8 1 -0.000152480 -0.000180187 -0.000336358 + 9 1 -0.000173837 0.000347982 -0.001057797 + 10 1 0.000219121 -0.000138762 -0.001024070 + 11 8 0.002443110 -0.000276625 -0.001187300 + 12 6 0.001713205 0.002428665 0.012063803 + 13 1 0.000144458 0.004973372 0.001981830 + 14 1 0.003607758 0.003364120 0.000412613 + 15 17 0.039113588 0.049331037 0.049478453 + 16 6 -0.007502089 0.005626136 0.002960445 + 17 7 0.008846644 -0.005670633 -0.005258957 + 18 1 0.002343957 -0.005082200 0.002842142 + 19 7 -0.008532709 0.004583677 -0.011045326 + 20 1 -0.001915138 -0.008353650 0.009927799 + 21 6 0.002685410 0.000551779 -0.004011358 + 22 6 0.002003156 0.001294296 0.001570170 + 23 1 0.000079178 0.000663066 -0.002463948 + 24 6 0.001602414 0.002233119 0.002958892 + 25 6 -0.000104501 0.000005638 -0.000247849 + 26 1 -0.001753816 0.001408969 -0.002085634 + 27 1 -0.000297093 0.000138546 -0.000440433 + 28 6 -0.001117948 0.000013260 0.000644128 + 29 1 -0.000076599 -0.000491172 -0.000262662 + 30 1 0.000037242 -0.000044973 0.000508582 + 31 1 0.000287080 -0.000251345 0.000039773 + 32 1 -0.000389004 0.000181210 -0.000269939 + 33 1 -0.000235579 0.000132972 0.000217390 + 34 1 -0.000103690 0.000234814 0.000103119 + 35 6 -0.001974564 -0.006562190 0.004116782 + 36 1 -0.000765921 -0.001617155 -0.000371259 + 37 6 -0.004199159 -0.004057453 0.005828958 + 38 6 0.001386171 0.002933462 -0.002682291 + 39 6 0.001830816 0.000596488 0.001521659 + 40 1 0.000190515 0.000524213 0.000310252 + 41 1 -0.000108707 -0.000087359 0.000592374 + 42 1 0.000266648 -0.000043723 -0.000142813 + 43 6 0.000986766 -0.000482966 -0.001835650 + 44 1 -0.001543554 -0.001098785 0.000930828 + 45 1 -0.000868205 -0.001123059 0.000367729 + 46 1 -0.000506054 -0.000111089 -0.000212617 + 47 6 0.001674511 0.000526682 -0.000635733 + 48 1 -0.000428394 0.000281757 0.000094866 + 49 1 0.000396771 0.000653011 -0.000494298 + 50 1 -0.000005637 0.000052533 0.000112609 + 51 8 0.004199491 0.015782391 0.001652653 + 52 6 0.001708886 0.002690966 -0.000727491 + 53 6 -0.001411069 -0.002043141 -0.001137076 + 54 6 0.000410660 -0.000489004 0.000030296 + 55 6 0.000393654 0.000161176 -0.000112452 + 56 1 -0.000465351 0.000262069 -0.000401417 + 57 1 0.000090065 0.000623589 -0.000771979 + 58 1 -0.000053084 -0.000326496 0.000187859 + 59 1 0.000015633 0.000219644 -0.000366324 + 60 1 -0.000094813 -0.000137801 -0.000115550 + 61 1 -0.000133114 -0.000034493 0.000246256 + 62 7 -0.000364309 0.003920451 -0.007324025 + 63 6 0.001927089 0.000967147 0.000765399 + 64 1 0.000355070 -0.000025626 -0.000872168 + 65 1 0.000404284 0.000624509 -0.000030293 + 66 1 0.000095834 -0.000201212 0.000021562 + 67 6 0.001050032 -0.000558388 0.000054216 + 68 6 -0.000057057 -0.001444005 0.000847826 + 69 6 -0.000536504 -0.000459888 0.000366755 + 70 6 0.000174086 -0.000772105 0.000284373 + 71 1 -0.000400885 -0.000514555 0.000415449 + 72 6 0.000766268 -0.001113830 0.001015029 + 73 1 0.000486983 0.000716524 -0.000522459 + 74 6 -0.000723557 0.002180364 -0.000981672 + 75 1 -0.001213938 -0.000452743 0.000195211 + 76 7 0.006393749 0.003266450 -0.003301466 + 77 6 -0.005773120 -0.000025298 0.000515659 + 78 6 -0.000254610 -0.002258757 0.000706585 + 79 6 0.001112087 -0.000246466 -0.002098267 + 80 6 -0.000938207 -0.001145464 0.002427715 + 81 1 -0.000006088 -0.000211155 -0.000064890 + 82 6 0.001194929 -0.001351637 0.001132615 + 83 1 0.000343671 -0.000032298 -0.000000523 + 84 1 0.000620590 -0.000028097 -0.000191772 + 85 1 0.001691616 0.000756514 0.000018486 + 86 6 -0.002355903 -0.001753696 0.002661939 + 87 8 0.001906849 0.000570558 -0.000032557 + 88 6 0.001586100 0.001342143 -0.000380194 + 89 1 -0.000075263 0.000514122 -0.000219435 + 90 1 0.000831409 -0.000580121 0.000536716 + 91 6 -0.001468519 0.000393261 -0.000723686 + 92 1 -0.000064982 -0.000156572 0.000149953 + 93 1 0.002277482 -0.000288665 -0.000402844 + 94 1 -0.000387666 0.000148132 -0.000020258 + 95 8 0.000538514 -0.000615703 -0.000500478 + 96 6 -0.012991657 -0.002860735 -0.005702787 + 97 6 -0.002519761 -0.005382775 -0.004714461 + 98 6 -0.027209515 -0.008327890 -0.019193582 + 99 6 -0.000918195 -0.002002508 0.001081261 + 100 1 0.001265075 0.000224031 -0.003895896 + 101 6 -0.023355885 -0.015204816 -0.013868697 + 102 1 0.000481897 -0.000325474 0.000351512 + 103 6 -0.001422444 0.001480446 0.001479617 + 104 6 -0.006632581 -0.005484068 -0.003083470 + 105 1 -0.000163623 0.000056635 0.000184782 + 106 6 -0.000726244 -0.000309220 0.001267082 + 107 1 0.000933808 0.001063822 0.003215773 + 108 6 -0.001065371 0.000353330 -0.000889636 + 109 6 0.000640622 -0.000048576 0.000071505 + 110 1 0.000097432 -0.000011990 0.000097381 + 111 1 -0.000271387 -0.000566328 -0.000039100 + 112 1 0.000044745 0.000240111 -0.000085461 + 113 6 -0.001049336 0.001218106 0.003027185 + 114 1 -0.001727732 0.004394519 -0.003932177 + 115 16 0.000897601 -0.002293067 0.002464119 + 116 6 -0.007993169 0.012352048 -0.001430857 + 117 1 0.002995401 0.001713752 -0.011037457 + 118 8 -0.002468266 -0.018473333 0.008405510 + 119 6 -0.018319049 -0.068978010 -0.036340694 + 120 1 0.007658338 0.025397689 -0.008438207 + 121 6 0.020434631 0.047485982 0.025717213 + 122 6 0.001328043 0.005020239 0.008438683 + 123 1 -0.000271802 -0.000935404 -0.000045210 + 124 1 0.003945730 -0.001272465 -0.000037532 + 125 1 -0.001595030 -0.002323074 0.001374644 + 126 6 -0.033346831 -0.034361190 -0.014396777 + 127 1 0.056817708 0.006650024 0.000973594 + 128 1 0.003019654 -0.003875414 -0.003911582 + 129 1 0.007060876 0.005252278 0.010791166 + 130 1 -0.007153388 -0.004478999 0.009730958 + 131 6 0.001930085 0.000716276 -0.000677703 + 132 6 -0.000470547 -0.001833614 0.000110191 + 133 1 -0.005190610 0.001432809 -0.001021682 + 134 1 -0.001027767 -0.000187989 0.000073549 + 135 6 0.000730260 0.000459863 -0.000298719 + 136 6 0.000180567 -0.000368661 0.000094610 + 137 1 0.000534339 0.000148866 0.000058721 + 138 1 -0.000030623 -0.000062042 -0.000012424 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.068978010 RMS 0.008288375 + Leave Link 716 at Thu Oct 7 02:25:53 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.880415146 RMS 0.064656573 + Search for a local minimum. + Step number 9 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .64696D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 7 9 8 + DE= 1.93D-02 DEPred=-9.94D-02 R=-1.94D-01 + Trust test=-1.94D-01 RLast= 3.13D-01 DXMaxT set to 2.12D-01 + ITU= -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00110 0.00226 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00303 0.00330 0.00339 0.00373 0.00389 + Eigenvalues --- 0.00392 0.00422 0.00495 0.00604 0.00639 + Eigenvalues --- 0.00695 0.00761 0.00808 0.00856 0.00897 + Eigenvalues --- 0.00989 0.01030 0.01070 0.01077 0.01124 + Eigenvalues --- 0.01175 0.01266 0.01394 0.01407 0.01443 + Eigenvalues --- 0.01493 0.01617 0.01627 0.01644 0.01662 + Eigenvalues --- 0.01729 0.01765 0.01770 0.01781 0.01783 + Eigenvalues --- 0.01793 0.01801 0.01803 0.01814 0.01842 + Eigenvalues --- 0.01894 0.01958 0.01980 0.01986 0.02000 + Eigenvalues --- 0.02004 0.02013 0.02013 0.02022 0.02027 + Eigenvalues --- 0.02063 0.02066 0.02073 0.02101 0.02103 + Eigenvalues --- 0.02117 0.02124 0.02126 0.02129 0.02134 + Eigenvalues --- 0.02135 0.02139 0.02149 0.02154 0.02156 + Eigenvalues --- 0.02158 0.02164 0.02167 0.02171 0.02178 + Eigenvalues --- 0.02178 0.02190 0.02219 0.02227 0.02245 + Eigenvalues --- 0.02253 0.02264 0.02274 0.02309 0.02536 + Eigenvalues --- 0.02692 0.02961 0.03101 0.03113 0.03202 + Eigenvalues --- 0.03511 0.03620 0.03916 0.03988 0.04047 + Eigenvalues --- 0.04216 0.04260 0.04305 0.04515 0.04584 + Eigenvalues --- 0.04623 0.04684 0.04756 0.04823 0.04870 + Eigenvalues --- 0.04924 0.05040 0.05122 0.05158 0.05202 + Eigenvalues --- 0.05230 0.05265 0.05318 0.05332 0.05339 + Eigenvalues --- 0.05366 0.05433 0.05497 0.05562 0.05596 + Eigenvalues --- 0.05624 0.05661 0.05666 0.05684 0.05712 + Eigenvalues --- 0.05736 0.05755 0.05772 0.05801 0.05859 + Eigenvalues --- 0.05999 0.06023 0.06121 0.06187 0.06237 + Eigenvalues --- 0.06426 0.06586 0.06721 0.06852 0.06921 + Eigenvalues --- 0.06965 0.07185 0.07576 0.07584 0.07770 + Eigenvalues --- 0.07878 0.07925 0.07994 0.08212 0.08315 + Eigenvalues --- 0.08487 0.08665 0.08923 0.09359 0.09467 + Eigenvalues --- 0.10054 0.10513 0.10970 0.11069 0.11215 + Eigenvalues --- 0.11707 0.11848 0.11997 0.12068 0.12146 + Eigenvalues --- 0.13253 0.13534 0.13862 0.14275 0.14626 + Eigenvalues --- 0.14749 0.15191 0.15568 0.15701 0.15815 + Eigenvalues --- 0.15946 0.15976 0.15982 0.15984 0.15989 + Eigenvalues --- 0.15991 0.15993 0.15993 0.15994 0.15996 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 + Eigenvalues --- 0.16036 0.17007 0.17437 0.17595 0.17757 + Eigenvalues --- 0.18637 0.19757 0.20212 0.20254 0.20413 + Eigenvalues --- 0.21339 0.21376 0.21905 0.21987 0.21998 + Eigenvalues --- 0.22000 0.22136 0.22267 0.22305 0.22610 + Eigenvalues --- 0.22664 0.22679 0.23019 0.23419 0.23480 + Eigenvalues --- 0.23538 0.23725 0.23955 0.24037 0.24339 + Eigenvalues --- 0.24421 0.24514 0.24593 0.24657 0.24727 + Eigenvalues --- 0.24729 0.24821 0.24900 0.24908 0.24971 + Eigenvalues --- 0.24995 0.24998 0.25000 0.25090 0.25550 + Eigenvalues --- 0.26454 0.26597 0.27413 0.27591 0.28206 + Eigenvalues --- 0.28524 0.28590 0.28653 0.28766 0.29037 + Eigenvalues --- 0.29214 0.29268 0.29340 0.29425 0.29450 + Eigenvalues --- 0.29798 0.31128 0.31699 0.32530 0.33100 + Eigenvalues --- 0.33521 0.33528 0.33604 0.33647 0.33678 + Eigenvalues --- 0.33723 0.33748 0.33853 0.33856 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33925 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33953 0.34006 0.34008 + Eigenvalues --- 0.34012 0.34022 0.34032 0.34055 0.34070 + Eigenvalues --- 0.34096 0.34104 0.34108 0.34118 0.34133 + Eigenvalues --- 0.34141 0.34146 0.34151 0.34157 0.34208 + Eigenvalues --- 0.34209 0.34242 0.34253 0.34308 0.34345 + Eigenvalues --- 0.34393 0.34477 0.34556 0.34579 0.34633 + Eigenvalues --- 0.34690 0.34823 0.34886 0.34894 0.34900 + Eigenvalues --- 0.34927 0.34932 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35011 0.35015 0.35023 0.35028 0.35044 + Eigenvalues --- 0.35062 0.35091 0.35118 0.35154 0.35212 + Eigenvalues --- 0.35217 0.35478 0.35498 0.35504 0.35566 + Eigenvalues --- 0.35590 0.36228 0.36411 0.36596 0.36665 + Eigenvalues --- 0.36757 0.38224 0.38765 0.39182 0.39469 + Eigenvalues --- 0.39707 0.39787 0.40209 0.40294 0.40376 + Eigenvalues --- 0.40893 0.40935 0.41826 0.41964 0.42043 + Eigenvalues --- 0.42081 0.42298 0.42561 0.42763 0.42774 + Eigenvalues --- 0.42931 0.43010 0.43832 0.44626 0.44721 + Eigenvalues --- 0.45810 0.46520 0.46850 0.46936 0.47556 + Eigenvalues --- 0.47812 0.47840 0.48030 0.48270 0.49030 + Eigenvalues --- 0.49098 0.49130 0.49491 0.49651 0.53321 + Eigenvalues --- 0.53655 0.54313 0.56518 0.57137 0.67296 + Eigenvalues --- 0.82774 0.95236 3.43522 12.57368 30.84585 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.84465628D-01 EMin= 1.10457714D-03 + Quartic linear search produced a step of -0.49544. + Maximum step size ( 0.212) exceeded in Quadratic search. + -- Step size scaled by 0.281 + Iteration 1 RMS(Cart)= 0.17733290 RMS(Int)= 0.00468283 + Iteration 2 RMS(Cart)= 0.19090906 RMS(Int)= 0.00230254 + Iteration 3 RMS(Cart)= 0.02184478 RMS(Int)= 0.00004023 + Iteration 4 RMS(Cart)= 0.00011420 RMS(Int)= 0.00003259 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003259 + Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000344 + Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000383 + Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000423 + Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000446 + ITry= 1 IFail=0 DXMaxC= 1.90D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63621 -0.00528 0.00099 -0.00396 -0.00297 2.63324 + R2 2.64164 -0.00288 0.00048 -0.00258 -0.00210 2.63954 + R3 2.05751 -0.00018 0.00012 -0.00019 -0.00008 2.05743 + R4 2.63625 -0.00199 0.00125 -0.00290 -0.00165 2.63460 + R5 2.05687 -0.00035 0.00009 -0.00024 -0.00015 2.05673 + R6 2.63116 0.00657 -0.00403 0.00847 0.00445 2.63561 + R7 2.60396 -0.02683 -0.00235 -0.00323 -0.00559 2.59837 + R8 2.63222 0.00632 0.00193 -0.00607 -0.00413 2.62808 + R9 2.85415 0.01565 0.00052 0.00349 0.00402 2.85817 + R10 2.64008 -0.00191 0.00037 0.00025 0.00062 2.64071 + R11 2.05025 0.00108 0.00134 -0.00456 -0.00322 2.04703 + R12 2.05446 0.00095 0.00147 -0.00322 -0.00175 2.05271 + R13 2.73216 -0.02712 0.00053 -0.00335 -0.00281 2.72935 + R14 2.06832 0.00128 0.00030 0.00010 0.00040 2.06873 + R15 2.06105 0.00081 -0.00047 0.00090 0.00043 2.06148 + R16 2.84522 0.01370 0.00315 0.00224 0.00538 2.85060 + R17 4.68355 0.02076 -0.00197 0.00711 0.00498 4.68853 + R18 3.96841 0.00858 0.00001 0.00000 0.00002 3.96843 + R19 4.52088 0.01581 -0.02685 0.02823 0.00137 4.52225 + R20 3.96843 -0.00054 0.00000 0.00000 0.00000 3.96842 + R21 2.56096 0.08356 -0.00005 0.00730 0.00725 2.56821 + R22 2.57506 0.01299 0.00058 0.00195 0.00252 2.57759 + R23 3.19860 -0.00288 0.00042 -0.00103 -0.00061 3.19798 + R24 1.90842 0.00238 -0.00171 0.00320 0.00148 1.90991 + R25 2.74195 0.03451 0.00066 0.00359 0.00425 2.74620 + R26 1.90237 0.00903 0.00020 0.00491 0.00511 1.90748 + R27 2.78046 0.03636 -0.00183 0.00295 0.00112 2.78158 + R28 2.91498 -0.00668 -0.00069 -0.00013 -0.00080 2.91418 + R29 2.05905 0.00243 -0.00042 0.00135 0.00093 2.05997 + R30 2.92593 0.06388 -0.00294 0.01071 0.00779 2.93372 + R31 2.87851 0.00212 0.00041 -0.00009 0.00032 2.87883 + R32 2.08540 -0.00289 0.00029 -0.00091 -0.00061 2.08479 + R33 2.07550 -0.00006 0.00014 -0.00019 -0.00005 2.07545 + R34 2.88016 0.00827 0.00091 -0.00007 0.00081 2.88097 + R35 2.07252 0.00032 -0.00004 0.00014 0.00010 2.07263 + R36 2.07176 -0.00041 -0.00003 -0.00003 -0.00006 2.07169 + R37 2.91323 0.00089 -0.00046 0.00082 0.00037 2.91361 + R38 2.88213 0.00693 0.00307 -0.00316 -0.00011 2.88203 + R39 2.07453 -0.00005 0.00002 -0.00006 -0.00004 2.07450 + R40 2.07978 0.00041 -0.00002 0.00013 0.00012 2.07989 + R41 2.07393 0.00032 -0.00002 0.00011 0.00010 2.07403 + R42 2.08150 -0.00009 -0.00002 -0.00001 -0.00003 2.08146 + R43 2.06430 -0.00080 -0.00022 0.00028 0.00006 2.06436 + R44 2.93637 -0.05052 -0.00534 -0.00981 -0.01516 2.92121 + R45 2.95989 0.00179 0.00122 -0.00039 0.00083 2.96072 + R46 2.35977 -0.02144 -0.00379 0.00600 0.00222 2.36198 + R47 2.52586 0.00895 -0.00073 0.01365 0.01292 2.53878 + R48 2.90294 0.00056 0.00000 0.00025 0.00024 2.90318 + R49 2.90338 0.00088 -0.00005 -0.00427 -0.00432 2.89906 + R50 2.90733 0.00114 0.00014 0.00026 0.00041 2.90773 + R51 2.07217 -0.00055 -0.00011 0.00001 -0.00009 2.07208 + R52 2.07461 -0.00055 0.00000 0.00000 -0.00001 2.07460 + R53 2.07305 0.00011 -0.00001 0.00002 0.00001 2.07306 + R54 2.07111 0.00154 -0.00014 -0.00393 -0.00407 2.06705 + R55 2.06566 0.00102 -0.00026 0.00071 0.00044 2.06610 + R56 2.07552 -0.00055 0.00005 -0.00021 -0.00016 2.07536 + R57 2.07432 0.00008 -0.00008 0.00016 0.00008 2.07439 + R58 2.07309 -0.00045 0.00006 -0.00028 -0.00022 2.07288 + R59 2.07374 0.00007 -0.00003 0.00004 0.00001 2.07376 + R60 2.98009 -0.04772 -0.00954 0.01651 0.00697 2.98706 + R61 2.94189 -0.00053 -0.00048 0.00031 -0.00018 2.94172 + R62 2.83094 -0.00030 -0.00306 0.01476 0.01172 2.84266 + R63 2.89425 0.00154 -0.00014 0.00077 0.00063 2.89488 + R64 2.88166 0.00433 0.00143 0.00239 0.00383 2.88548 + R65 2.88281 -0.00049 0.00091 -0.00732 -0.00641 2.87640 + R66 2.07672 -0.00036 0.00002 -0.00011 -0.00009 2.07663 + R67 2.06358 0.00031 -0.00031 0.00063 0.00032 2.06390 + R68 2.78542 0.00143 -0.00006 0.00403 0.00398 2.78940 + R69 2.88660 -0.00012 0.00145 -0.00619 -0.00476 2.88184 + R70 2.07555 -0.00008 -0.00002 -0.00003 -0.00005 2.07549 + R71 2.06724 0.00005 0.00000 0.00001 0.00001 2.06725 + R72 2.07002 -0.00002 0.00000 0.00000 0.00000 2.07002 + R73 2.07218 0.00008 0.00001 0.00000 0.00000 2.07218 + R74 2.06813 -0.00091 0.00004 -0.00070 -0.00065 2.06748 + R75 2.07057 -0.00039 0.00000 -0.00007 -0.00007 2.07050 + R76 2.07204 -0.00006 0.00000 -0.00002 -0.00001 2.07203 + R77 2.60111 0.00299 0.00079 -0.00083 -0.00003 2.60108 + R78 2.68338 0.00151 0.00062 0.00064 0.00126 2.68464 + R79 2.67693 0.00357 0.00141 0.00334 0.00475 2.68169 + R80 2.05197 -0.00009 0.00064 -0.00188 -0.00123 2.05073 + R81 2.59528 -0.00018 -0.00042 -0.00068 -0.00110 2.59418 + R82 2.05296 0.00072 -0.00010 0.00029 0.00020 2.05316 + R83 2.69743 0.00270 0.00156 -0.00025 0.00130 2.69874 + R84 2.68565 -0.00012 -0.00035 0.00093 0.00058 2.68623 + R85 2.68813 -0.00326 -0.00093 -0.00138 -0.00231 2.68583 + R86 2.05563 0.00087 0.00034 0.00018 0.00052 2.05615 + R87 2.67963 0.00193 0.00053 0.00000 0.00053 2.68016 + R88 2.59576 0.11098 0.00244 0.00941 0.01185 2.60761 + R89 2.65387 0.02034 0.00055 -0.00005 0.00051 2.65438 + R90 2.77018 0.07505 0.00199 0.00506 0.00705 2.77723 + R91 2.63960 0.00622 0.00137 -0.00254 -0.00117 2.63842 + R92 2.79044 -0.02068 0.00062 -0.00081 -0.00019 2.79025 + R93 2.59453 -0.03537 -0.00048 -0.00182 -0.00230 2.59223 + R94 2.82358 -0.00023 0.00016 -0.00035 -0.00019 2.82339 + R95 2.69719 -0.04907 -0.00015 -0.00417 -0.00433 2.69287 + R96 2.76866 -0.00145 0.00098 -0.00220 -0.00122 2.76743 + R97 2.04726 0.00003 0.00001 0.00002 0.00003 2.04729 + R98 2.06970 -0.00018 0.00004 -0.00012 -0.00008 2.06962 + R99 2.07184 -0.00034 -0.00004 -0.00005 -0.00010 2.07174 + R100 2.07000 0.00176 -0.00033 0.00109 0.00076 2.07076 + R101 2.55871 -0.00281 -0.00085 0.00006 -0.00079 2.55792 + R102 2.30518 0.00032 0.00014 0.00020 0.00034 2.30552 + R103 2.72963 -0.00245 -0.00021 -0.00085 -0.00106 2.72857 + R104 2.07434 0.00025 0.00008 0.00000 0.00008 2.07443 + R105 2.07139 0.00002 0.00013 -0.00011 0.00001 2.07141 + R106 2.85958 -0.00081 -0.00024 -0.00015 -0.00039 2.85919 + R107 2.07298 0.00015 0.00004 0.00001 0.00004 2.07303 + R108 2.06653 0.00220 0.00083 0.00008 0.00092 2.06745 + R109 2.07207 0.00016 -0.00003 0.00010 0.00007 2.07214 + R110 2.60467 0.00479 0.00087 0.00078 0.00165 2.60632 + R111 2.68780 -0.00598 -0.00011 0.00001 -0.00010 2.68771 + R112 2.66174 0.00683 0.00245 0.00244 0.00489 2.66662 + R113 2.04305 0.00402 0.00080 0.00010 0.00090 2.04394 + R114 2.60470 -0.00111 -0.00146 -0.00083 -0.00229 2.60241 + R115 2.05617 -0.00045 0.00000 -0.00010 -0.00010 2.05607 + R116 2.68826 -0.00231 -0.00079 -0.00035 -0.00114 2.68712 + R117 2.70404 0.00191 0.00020 0.00015 0.00035 2.70439 + R118 2.69455 -0.00153 -0.00210 -0.00099 -0.00309 2.69146 + R119 2.05849 0.00024 -0.00004 0.00003 -0.00001 2.05849 + R120 2.59691 0.00086 0.00049 0.00001 0.00049 2.59740 + R121 2.05559 -0.00249 -0.00037 -0.00218 -0.00255 2.05305 + R122 2.68404 -0.00048 -0.00034 0.00031 -0.00002 2.68401 + R123 2.68172 -0.00192 -0.00074 -0.00064 -0.00139 2.68034 + R124 2.05678 0.00003 0.00003 -0.00006 -0.00004 2.05675 + R125 2.60464 -0.00155 -0.00039 -0.00020 -0.00059 2.60405 + R126 2.05883 0.00009 -0.00003 0.00004 0.00001 2.05884 + R127 2.05764 -0.00024 -0.00001 -0.00003 -0.00005 2.05760 + R128 2.07135 -0.00612 0.00012 -0.00113 -0.00101 2.07034 + R129 2.09664 -0.00635 0.00170 -0.00535 -0.00365 2.09300 + R130 2.70680 0.02594 -0.00408 0.00308 -0.00100 2.70580 + R131 3.02356 0.08657 0.00000 0.00000 0.00000 3.02356 + R132 1.89259 -0.06338 -0.00195 0.00312 0.00117 1.89376 + R133 1.98269 0.02505 -0.01503 0.02644 0.01140 1.99409 + R134 2.91036 -0.04100 -0.00395 -0.00598 -0.00981 2.90055 + R135 2.82648 0.00702 -0.00543 0.00806 0.00262 2.82911 + R136 2.83779 -0.03908 -0.00034 -0.00177 -0.00206 2.83572 + R137 2.07636 -0.00053 0.00009 -0.00020 -0.00011 2.07625 + R138 2.07347 -0.00215 -0.00107 0.00075 -0.00031 2.07316 + R139 2.06047 0.00053 0.00036 -0.00036 0.00000 2.06047 + R140 2.14934 -0.05131 0.00655 -0.01842 -0.01187 2.13747 + R141 2.05209 -0.00512 0.00510 -0.00696 -0.00187 2.05022 + R142 2.07089 -0.01142 -0.00167 0.00087 -0.00080 2.07009 + R143 2.59717 0.00193 0.00058 -0.00053 0.00006 2.59723 + R144 2.04413 0.00540 0.00183 0.00025 0.00208 2.04621 + R145 2.05431 0.00095 0.00056 -0.00026 0.00030 2.05461 + R146 2.67313 0.00178 0.00071 -0.00085 -0.00014 2.67298 + R147 2.59901 0.00186 0.00102 -0.00034 0.00068 2.59969 + R148 2.05724 0.00043 0.00044 -0.00118 -0.00074 2.05650 + R149 2.05687 0.00006 0.00002 -0.00003 -0.00001 2.05686 + A1 2.09234 -0.00137 -0.00011 -0.00107 -0.00118 2.09115 + A2 2.08996 0.00073 0.00008 0.00052 0.00060 2.09057 + A3 2.10078 0.00065 0.00003 0.00055 0.00058 2.10136 + A4 2.07686 0.00214 0.00122 -0.00189 -0.00067 2.07619 + A5 2.12753 -0.00118 -0.00047 0.00076 0.00030 2.12782 + A6 2.07879 -0.00096 -0.00076 0.00113 0.00038 2.07917 + A7 2.12712 0.00507 -0.00121 0.00418 0.00298 2.13010 + A8 2.09837 -0.01623 0.00285 -0.00757 -0.00472 2.09365 + A9 2.05728 0.01113 -0.00162 0.00336 0.00174 2.05902 + A10 2.06903 -0.01251 0.00090 -0.00503 -0.00414 2.06490 + A11 2.05184 0.04500 0.00265 0.00032 0.00299 2.05483 + A12 2.15933 -0.03314 -0.00356 0.00468 0.00111 2.16044 + A13 2.10349 0.00629 0.00096 -0.00003 0.00093 2.10442 + A14 2.07599 -0.00308 0.00048 -0.00291 -0.00243 2.07357 + A15 2.10366 -0.00320 -0.00145 0.00295 0.00150 2.10516 + A16 2.09722 0.00043 -0.00176 0.00385 0.00209 2.09931 + A17 2.09403 0.00023 0.00185 -0.00417 -0.00232 2.09172 + A18 2.09191 -0.00066 -0.00009 0.00032 0.00023 2.09214 + A19 1.92140 -0.04346 -0.00105 -0.00168 -0.00273 1.91867 + A20 1.85577 -0.01511 -0.00342 0.00519 0.00178 1.85755 + A21 1.82920 -0.00852 -0.00191 0.00045 -0.00146 1.82774 + A22 1.98549 0.03682 0.00381 -0.00398 -0.00018 1.98531 + A23 1.93685 0.00102 0.00202 -0.00293 -0.00091 1.93594 + A24 1.89551 -0.00194 0.00054 -0.00064 -0.00011 1.89541 + A25 1.95835 -0.01243 -0.00113 0.00199 0.00086 1.95921 + A26 1.22775 -0.02690 0.00536 -0.00986 -0.00438 1.22337 + A27 1.91939 0.43416 0.01022 0.05099 0.06123 1.98062 + A28 2.17356 -0.22178 -0.00468 -0.02644 -0.03110 2.14246 + A29 2.19007 -0.21251 -0.00545 -0.02464 -0.03007 2.16000 + A30 2.00209 0.19754 0.00344 0.02395 0.02741 2.02949 + A31 2.22714 -0.46045 -0.00695 -0.04976 -0.05670 2.17045 + A32 2.02343 0.24866 0.00405 0.02423 0.02830 2.05173 + A33 1.95728 0.16649 -0.00084 0.02677 0.02597 1.98324 + A34 2.26580 -0.22874 -0.00392 -0.04309 -0.04696 2.21884 + A35 1.92739 0.03476 0.00607 0.01052 0.01667 1.94406 + A36 1.83563 -0.08939 0.01170 -0.01206 -0.00041 1.83522 + A37 1.88319 -0.03048 0.00181 -0.00830 -0.00639 1.87680 + A38 1.96976 0.15791 -0.01616 0.02557 0.00941 1.97918 + A39 1.90697 0.04704 -0.00104 0.00592 0.00493 1.91190 + A40 1.94614 0.00703 0.00156 -0.00073 0.00077 1.94690 + A41 1.91906 -0.09229 0.00256 -0.01070 -0.00811 1.91095 + A42 2.00201 -0.00598 -0.00149 0.00004 -0.00141 2.00059 + A43 1.89253 -0.01342 0.00105 -0.00238 -0.00132 1.89121 + A44 1.87890 0.01705 -0.00017 0.00237 0.00217 1.88107 + A45 1.89113 0.01568 -0.00158 0.00305 0.00145 1.89258 + A46 1.94068 -0.01258 0.00283 -0.00348 -0.00065 1.94003 + A47 1.85236 -0.00074 -0.00060 0.00038 -0.00021 1.85215 + A48 1.93889 0.01382 0.00197 0.00001 0.00198 1.94087 + A49 1.89894 -0.01542 -0.00126 -0.00072 -0.00197 1.89697 + A50 1.98180 0.00294 -0.00110 0.00118 0.00008 1.98188 + A51 1.85011 0.00071 -0.00029 0.00029 0.00000 1.85010 + A52 1.88135 -0.01458 0.00053 -0.00190 -0.00137 1.87998 + A53 1.90804 0.01269 0.00019 0.00111 0.00131 1.90935 + A54 1.91242 0.04540 -0.00112 0.00662 0.00550 1.91792 + A55 1.91309 -0.01696 -0.00005 -0.00210 -0.00214 1.91095 + A56 1.92308 -0.01068 0.00074 -0.00204 -0.00130 1.92178 + A57 1.93800 0.00235 -0.00045 0.00022 -0.00024 1.93776 + A58 1.91662 -0.02933 0.00093 -0.00405 -0.00311 1.91351 + A59 1.86016 0.00752 0.00000 0.00109 0.00108 1.86124 + A60 1.91836 -0.03153 0.00051 -0.00372 -0.00322 1.91514 + A61 1.91247 0.00816 -0.00045 0.00136 0.00092 1.91338 + A62 1.92116 0.01119 0.00006 0.00102 0.00108 1.92224 + A63 1.93891 -0.00381 0.00008 -0.00063 -0.00055 1.93836 + A64 1.90934 0.02249 -0.00031 0.00274 0.00243 1.91177 + A65 1.86294 -0.00525 0.00010 -0.00064 -0.00053 1.86241 + A66 1.87956 -0.07346 0.00436 -0.01042 -0.00606 1.87350 + A67 1.95691 -0.22217 -0.02081 -0.01539 -0.03625 1.92066 + A68 1.90523 0.24651 0.01108 0.03090 0.04197 1.94720 + A69 1.92309 0.08399 -0.00003 0.00989 0.00968 1.93277 + A70 1.86752 -0.03803 -0.00694 -0.00490 -0.01182 1.85570 + A71 1.92871 0.01110 0.01282 -0.00939 0.00363 1.93233 + A72 2.13759 -0.23958 -0.00768 -0.05342 -0.06109 2.07651 + A73 2.06897 0.13197 0.01826 -0.03958 -0.02131 2.04765 + A74 2.07479 0.10750 -0.01036 0.09246 0.08209 2.15688 + A75 1.88325 0.00333 0.00017 -0.00046 -0.00028 1.88297 + A76 1.98345 -0.00377 0.00063 0.00160 0.00223 1.98569 + A77 1.87789 0.00063 -0.00044 -0.00034 -0.00078 1.87710 + A78 1.90922 -0.00021 -0.00077 -0.00276 -0.00353 1.90569 + A79 1.90726 -0.00270 0.00020 -0.00040 -0.00020 1.90707 + A80 1.90153 0.00266 0.00020 0.00231 0.00251 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/n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 4.91D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.533206 -2.374132 -2.968014 + 2 6 0 -5.085595 -1.433117 -3.893131 + 3 6 0 -3.860373 -0.803955 -3.677041 + 4 6 0 -3.078180 -1.073035 -2.554114 + 5 6 0 -3.549848 -1.996915 -1.627787 + 6 6 0 -4.769531 -2.647930 -1.830982 + 7 1 0 -6.483267 -2.881001 -3.128758 + 8 1 0 -5.665452 -1.174253 -4.777049 + 9 1 0 -2.950308 -2.209628 -0.751022 + 10 1 0 -5.122556 -3.374469 -1.104726 + 11 8 0 -3.407306 0.140966 -4.567250 + 12 6 0 -2.962186 1.315589 -3.854396 + 13 1 0 -3.785521 1.608049 -3.194845 + 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1.531620 -2.060542 + 121 6 0 -0.393186 1.392212 -3.701616 + 122 6 0 -0.383234 1.086822 -5.167202 + 123 1 0 -0.063209 1.976176 -5.727367 + 124 1 0 0.392682 0.330419 -5.338559 + 125 1 0 -1.342860 0.739227 -5.550831 + 126 6 0 0.990140 1.714059 -3.217238 + 127 1 0 1.808881 1.390064 -3.927223 + 128 1 0 1.270801 2.759749 -3.147699 + 129 1 0 1.205930 1.215814 -2.265827 + 130 1 0 -1.786915 -0.127367 -0.466647 + 131 6 0 0.642528 -4.619450 1.474444 + 132 6 0 0.318309 -5.853153 0.962760 + 133 1 0 1.676225 -4.304079 1.541410 + 134 1 0 1.100999 -6.527540 0.624066 + 135 6 0 -2.036939 -5.410793 1.293823 + 136 6 0 -1.035451 -6.251764 0.866820 + 137 1 0 -3.078515 -5.717526 1.220801 + 138 1 0 -1.282104 -7.228395 0.454428 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0366502 0.0309062 0.0283149 + Leave Link 202 at Thu Oct 7 02:26:28 2021, MaxMem= 4294967296 cpu: 1.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 12904.5939435971 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3790323951 Hartrees. + Nuclear repulsion after empirical dispersion term = 12904.2149112020 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 8068 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 669 + GePol: Fraction of low-weight points (<1% of avg) = 8.29% + GePol: Cavity surface area = 992.736 Ang**2 + GePol: Cavity volume = 1314.845 Ang**3 + Leave Link 301 at Thu Oct 7 02:26:28 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.60D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1212 1207 1210 1210 1212 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 02:26:43 2021, MaxMem= 4294967296 cpu: 223.1 elap: 14.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 02:26:43 2021, MaxMem= 4294967296 cpu: 10.6 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.986749 -0.129161 0.005310 -0.098062 Ang= -18.68 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.984978 -0.132024 -0.069881 -0.086627 Ang= -19.89 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 5.05D-01 + Max alpha theta= 10.062 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 02:26:58 2021, MaxMem= 4294967296 cpu: 216.6 elap: 14.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 195277872. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 5700. + Iteration 1 A*A^-1 deviation from orthogonality is 7.93D-15 for 5700 3057. + Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 5700. + Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 6991 6879. + E= -3704.78752399399 + DIIS: error= 9.70D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.78752399399 IErMin= 1 ErrMin= 9.70D-03 + ErrMax= 9.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01 + IDIUse=3 WtCom= 9.03D-01 WtEn= 9.70D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.103 Goal= None Shift= 0.000 + GapD= 79.103 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.98D-04 MaxDP=3.38D-02 OVMax= 5.37D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.97D-04 CP: 9.97D-01 + E= -3705.10391393713 Delta-E= -0.316389943142 Rises=F Damp=F + DIIS: error= 1.39D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.10391393713 IErMin= 2 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-03 BMatP= 1.83D-01 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: -0.270D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.266D-01 0.103D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=1.72D-04 MaxDP=2.17D-02 DE=-3.16D-01 OVMax= 3.23D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.72D-04 CP: 9.95D-01 1.01D+00 + E= -3705.10039077996 Delta-E= 0.003523157178 Rises=F Damp=F + DIIS: error= 2.11D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.10391393713 IErMin= 2 ErrMin= 1.39D-03 + ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 4.75D-03 + IDIUse=3 WtCom= 1.79D-01 WtEn= 8.21D-01 + Coeff-Com: -0.406D-01 0.641D+00 0.400D+00 + Coeff-En: 0.000D+00 0.614D+00 0.386D+00 + Coeff: -0.726D-02 0.619D+00 0.389D+00 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=1.41D-02 DE= 3.52D-03 OVMax= 2.45D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.74D-05 CP: 9.96D-01 1.04D+00 4.55D-01 + E= -3705.11049833773 Delta-E= -0.010107557773 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.11049833773 IErMin= 4 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 4.75D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.172D-01 0.214D+00 0.190D+00 0.614D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.171D-01 0.213D+00 0.189D+00 0.615D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.11D-05 MaxDP=3.43D-03 DE=-1.01D-02 OVMax= 5.21D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.65D-05 CP: 9.96D-01 1.04D+00 5.12D-01 8.18D-01 + E= -3705.11073003794 Delta-E= -0.000231700207 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.11073003794 IErMin= 5 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-05 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: -0.302D-02 0.160D-01 0.415D-01 0.351D+00 0.595D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.125D+00 0.875D+00 + Coeff: -0.302D-02 0.160D-01 0.414D-01 0.350D+00 0.595D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=8.33D-06 MaxDP=1.28D-03 DE=-2.32D-04 OVMax= 1.71D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.91D-06 CP: 9.96D-01 1.04D+00 5.08D-01 8.90D-01 7.16D-01 + E= -3705.11077431804 Delta-E= -0.000044280103 Rises=F Damp=F + DIIS: error= 5.38D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.11077431804 IErMin= 6 ErrMin= 5.38D-05 + ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-06 BMatP= 5.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-03-0.159D-01 0.328D-02 0.147D+00 0.372D+00 0.493D+00 + Coeff: 0.172D-03-0.159D-01 0.328D-02 0.147D+00 0.372D+00 0.493D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=6.30D-04 DE=-4.43D-05 OVMax= 8.20D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.89D-06 CP: 9.96D-01 1.04D+00 5.10D-01 8.97D-01 7.60D-01 + CP: 6.01D-01 + E= -3705.11078168103 Delta-E= -0.000007362996 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.11078168103 IErMin= 7 ErrMin= 1.74D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 9.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-03-0.112D-01-0.235D-02 0.508D-01 0.160D+00 0.299D+00 + Coeff-Com: 0.503D+00 + Coeff: 0.400D-03-0.112D-01-0.235D-02 0.508D-01 0.160D+00 0.299D+00 + Coeff: 0.503D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.73D-04 DE=-7.36D-06 OVMax= 2.73D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.08D-07 CP: 9.96D-01 1.04D+00 5.12D-01 9.00D-01 7.61D-01 + CP: 6.08D-01 6.08D-01 + E= -3705.11078245505 Delta-E= -0.000000774016 Rises=F Damp=F + DIIS: error= 5.86D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.11078245505 IErMin= 8 ErrMin= 5.86D-06 + ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 9.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.211D-03-0.478D-02-0.167D-02 0.141D-01 0.535D-01 0.119D+00 + Coeff-Com: 0.284D+00 0.535D+00 + Coeff: 0.211D-03-0.478D-02-0.167D-02 0.141D-01 0.535D-01 0.119D+00 + Coeff: 0.284D+00 0.535D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=4.74D-05 DE=-7.74D-07 OVMax= 7.24D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.23D-07 CP: 9.96D-01 1.04D+00 5.12D-01 9.01D-01 7.61D-01 + CP: 6.23D-01 6.39D-01 6.45D-01 + E= -3705.11078251904 Delta-E= -0.000000063985 Rises=F Damp=F + DIIS: error= 1.90D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.11078251904 IErMin= 9 ErrMin= 1.90D-06 + ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 7.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D-04-0.105D-02-0.592D-03 0.453D-03 0.667D-02 0.237D-01 + Coeff-Com: 0.887D-01 0.308D+00 0.574D+00 + Coeff: 0.598D-04-0.105D-02-0.592D-03 0.453D-03 0.667D-02 0.237D-01 + Coeff: 0.887D-01 0.308D+00 0.574D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=1.13D-05 DE=-6.40D-08 OVMax= 2.76D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.28D-08 CP: 9.96D-01 1.04D+00 5.12D-01 9.01D-01 7.63D-01 + CP: 6.22D-01 6.44D-01 7.14D-01 7.09D-01 + E= -3705.11078252813 Delta-E= -0.000000009091 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.11078252813 IErMin=10 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.833D-05-0.560D-05-0.126D-03-0.144D-02-0.278D-02-0.141D-02 + Coeff-Com: 0.150D-01 0.106D+00 0.323D+00 0.562D+00 + Coeff: 0.833D-05-0.560D-05-0.126D-03-0.144D-02-0.278D-02-0.141D-02 + Coeff: 0.150D-01 0.106D+00 0.323D+00 0.562D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.36D-08 MaxDP=5.02D-06 DE=-9.09D-09 OVMax= 7.49D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.98D-08 CP: 9.96D-01 1.04D+00 5.12D-01 9.01D-01 7.63D-01 + CP: 6.23D-01 6.46D-01 7.22D-01 7.64D-01 6.61D-01 + E= -3705.11078252960 Delta-E= -0.000000001473 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.11078252960 IErMin=11 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.132D-05 0.108D-03-0.134D-04-0.888D-03-0.231D-02-0.326D-02 + Coeff-Com: -0.227D-03 0.296D-01 0.127D+00 0.327D+00 0.523D+00 + Coeff: -0.132D-05 0.108D-03-0.134D-04-0.888D-03-0.231D-02-0.326D-02 + Coeff: -0.227D-03 0.296D-01 0.127D+00 0.327D+00 0.523D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.58D-08 MaxDP=1.91D-06 DE=-1.47D-09 OVMax= 2.94D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 8.95D-09 CP: 9.96D-01 1.04D+00 5.12D-01 9.01D-01 7.63D-01 + CP: 6.23D-01 6.47D-01 7.25D-01 7.71D-01 7.16D-01 + CP: 6.17D-01 + E= -3705.11078252964 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 9.25D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.11078252964 IErMin=12 ErrMin= 9.25D-08 + ErrMax= 9.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 1.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-05 0.655D-04 0.424D-05-0.385D-03-0.111D-02-0.183D-02 + Coeff-Com: -0.164D-02 0.686D-02 0.428D-01 0.137D+00 0.308D+00 0.511D+00 + Coeff: -0.165D-05 0.655D-04 0.424D-05-0.385D-03-0.111D-02-0.183D-02 + Coeff: -0.164D-02 0.686D-02 0.428D-01 0.137D+00 0.308D+00 0.511D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=4.42D-09 MaxDP=5.71D-07 DE=-4.00D-11 OVMax= 9.16D-07 + + Error on total polarization charges = 0.01474 + SCF Done: E(RB3LYP) = -3705.11078253 A.U. after 12 cycles + NFock= 12 Conv=0.44D-08 -V/T= 2.0041 + KE= 3.689991272163D+03 PE=-3.447122622234D+04 EE= 1.417190925644D+04 + Leave Link 502 at Thu Oct 7 02:50:09 2021, MaxMem= 4294967296 cpu: 21895.9 elap: 1391.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 241 + Leave Link 701 at Thu Oct 7 02:50:35 2021, MaxMem= 4294967296 cpu: 405.5 elap: 26.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 02:50:35 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 02:54:05 2021, MaxMem= 4294967296 cpu: 3335.3 elap: 209.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.77430438D+00 1.78533534D+00-1.23638026D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000236512 0.000116972 -0.000861321 + 2 6 -0.001422189 0.000506756 0.002041900 + 3 6 0.001265615 -0.001695885 0.003610688 + 4 6 -0.004251857 0.000809357 -0.003392504 + 5 6 0.001143348 -0.003598915 -0.003366254 + 6 6 -0.000968284 0.000997466 0.000014973 + 7 1 -0.000104503 0.000138410 -0.000164203 + 8 1 -0.000299606 -0.000083937 -0.000216786 + 9 1 -0.000648432 0.000182585 -0.003104330 + 10 1 0.000067104 -0.000390743 -0.001614103 + 11 8 0.000924910 0.001338026 -0.000418120 + 12 6 0.003574688 0.003230106 0.011313662 + 13 1 0.000122378 0.004671989 0.001984820 + 14 1 0.003651339 0.003445374 -0.000725273 + 15 17 0.045101231 0.047615926 0.034347151 + 16 6 -0.003065457 0.003936689 0.001777177 + 17 7 0.000590687 0.000863434 -0.003110541 + 18 1 0.001109646 -0.003869275 0.003672812 + 19 7 -0.002418976 0.000535015 -0.008063270 + 20 1 0.001527717 -0.005769700 0.008110797 + 21 6 0.000938351 0.000690994 -0.000184788 + 22 6 0.000860138 0.000769822 0.000466371 + 23 1 0.000664027 0.000392164 -0.000594512 + 24 6 0.000540382 0.001370097 0.001815741 + 25 6 -0.000093934 0.000490328 0.000510922 + 26 1 -0.000755068 0.000708011 -0.000871294 + 27 1 -0.000238608 -0.000169378 -0.000104712 + 28 6 -0.000631220 -0.000355119 0.000039975 + 29 1 0.000022257 -0.000420019 -0.000113885 + 30 1 0.000041245 -0.000198848 0.000342462 + 31 1 0.000177702 -0.000043200 -0.000004513 + 32 1 -0.000002367 0.000218163 -0.000122007 + 33 1 -0.000161666 0.000045843 0.000057635 + 34 1 0.000049040 0.000025840 0.000063882 + 35 6 0.000752635 -0.003724074 0.003091369 + 36 1 -0.001031135 -0.001682455 0.002211198 + 37 6 -0.000815866 0.000076682 0.007492783 + 38 6 -0.001935241 0.002848632 -0.000884256 + 39 6 0.001526913 0.000944813 0.000757658 + 40 1 0.000184540 0.000431754 0.000229426 + 41 1 0.000254810 -0.000140619 0.000928102 + 42 1 0.000109529 -0.000001700 0.000008803 + 43 6 0.001742428 -0.000702157 -0.001517804 + 44 1 -0.002463543 -0.000187587 0.001258625 + 45 1 -0.000644756 -0.000732309 0.000556967 + 46 1 -0.000273661 -0.000138784 0.000052720 + 47 6 0.001306936 0.000188290 -0.000676905 + 48 1 -0.000308883 0.000210816 0.000091020 + 49 1 -0.000020019 0.000240488 -0.000346439 + 50 1 0.000011299 0.000153415 0.000184859 + 51 8 0.006776495 0.006638615 -0.016513955 + 52 6 -0.000047823 0.002480815 0.002431956 + 53 6 -0.000360615 -0.000081056 -0.002329762 + 54 6 0.001643870 -0.001018144 -0.000464067 + 55 6 -0.000261585 -0.000130405 0.000235911 + 56 1 -0.000592928 -0.000116566 -0.000333123 + 57 1 0.000397694 -0.000429887 -0.002485094 + 58 1 0.000051943 -0.000167153 -0.000029854 + 59 1 0.000275744 -0.000138972 -0.000105748 + 60 1 0.000002441 -0.000061300 0.000056717 + 61 1 -0.000074277 -0.000139596 0.000138803 + 62 7 -0.003518413 -0.001240737 -0.001534162 + 63 6 -0.000044239 0.000662251 0.000239322 + 64 1 -0.000080025 0.000047923 0.000176922 + 65 1 0.000129202 0.000108117 0.000145739 + 66 1 -0.000113376 -0.000213986 0.000181898 + 67 6 0.000451272 0.001429995 0.002293538 + 68 6 -0.000292004 -0.001573976 0.001804342 + 69 6 -0.000325482 0.000885119 0.001148702 + 70 6 0.000817653 -0.000342043 0.000579709 + 71 1 0.000612979 -0.000828431 0.000584858 + 72 6 0.000009554 -0.000882337 0.000991288 + 73 1 0.000290548 0.000600781 -0.000309321 + 74 6 -0.000745489 0.001579268 -0.000459277 + 75 1 -0.000949194 -0.000363984 -0.000323487 + 76 7 0.002952374 0.000893468 -0.001697000 + 77 6 -0.002938452 0.000695160 -0.001102956 + 78 6 0.000516424 -0.000452466 0.000686330 + 79 6 0.001123004 -0.000217934 -0.001188621 + 80 6 -0.000995332 -0.000208545 0.001234924 + 81 1 0.000029994 -0.000101626 -0.000047597 + 82 6 0.000460101 -0.000700548 0.000674692 + 83 1 0.000149064 0.000004632 -0.000012755 + 84 1 0.000335692 -0.000019828 -0.000307234 + 85 1 0.000834390 0.000370688 -0.000068423 + 86 6 -0.002254077 -0.001698988 0.001910586 + 87 8 0.001163208 0.000094591 -0.000325056 + 88 6 0.001389902 0.000956314 -0.000190448 + 89 1 -0.000034239 0.000454766 -0.000195971 + 90 1 0.000778183 -0.000519111 0.000596936 + 91 6 -0.001121848 0.000212562 -0.000789078 + 92 1 -0.000088213 -0.000145332 0.000131028 + 93 1 0.001879922 -0.000246987 -0.000108599 + 94 1 -0.000269093 0.000105506 -0.000041603 + 95 8 0.000564687 -0.000600514 -0.000188671 + 96 6 0.000592550 0.001212798 -0.000397244 + 97 6 0.000763455 0.000348491 0.000958335 + 98 6 0.000651309 -0.001837904 0.000353877 + 99 6 -0.000072103 -0.000464107 0.001031406 + 100 1 0.001450052 0.000339304 -0.003405135 + 101 6 0.001333483 -0.000066375 -0.000797581 + 102 1 0.000113435 -0.000036875 0.000018703 + 103 6 -0.000821908 0.001494600 0.002213648 + 104 6 -0.000385838 0.001662172 0.000602840 + 105 1 0.000107352 -0.000081674 0.000006045 + 106 6 -0.000323913 -0.000551757 0.000902319 + 107 1 0.001261638 0.000592561 0.001222656 + 108 6 0.000165809 -0.000231189 0.000120423 + 109 6 -0.000012084 0.000095874 0.000005334 + 110 1 -0.000051176 -0.000212591 0.000143902 + 111 1 0.000058422 -0.000108931 -0.000031791 + 112 1 0.000009450 0.000032335 -0.000085495 + 113 6 0.001666106 -0.000807648 0.000775753 + 114 1 -0.000151779 -0.000483223 -0.000723665 + 115 16 -0.001510015 -0.001453760 -0.000338403 + 116 6 -0.005587503 0.011443050 -0.001409699 + 117 1 -0.000334553 0.000134252 -0.010402264 + 118 8 -0.001371061 -0.016880002 0.008690858 + 119 6 -0.024158733 -0.066283391 -0.033671802 + 120 1 0.006170259 0.021055623 -0.006825169 + 121 6 0.026627457 0.046868053 0.023498195 + 122 6 0.002435441 0.004958886 0.007220446 + 123 1 -0.000610822 -0.001281751 0.000268188 + 124 1 0.000995097 -0.002410052 -0.000976159 + 125 1 -0.001432315 -0.001614860 0.001257547 + 126 6 -0.072095917 -0.037588757 -0.023283382 + 127 1 0.017295285 -0.012470951 -0.010085500 + 128 1 0.001824296 -0.003882460 -0.005442460 + 129 1 -0.000853311 0.001654556 -0.003288285 + 130 1 -0.005116272 -0.003550471 0.011826018 + 131 6 0.001374957 0.000779613 -0.000570285 + 132 6 -0.000521857 -0.001553378 -0.000094650 + 133 1 -0.004442406 0.001302211 -0.000473185 + 134 1 -0.000909579 -0.000138066 0.000099515 + 135 6 0.000677051 0.000573201 -0.000380430 + 136 6 0.000371960 -0.000370422 -0.000138995 + 137 1 0.000813206 0.000004792 -0.000038943 + 138 1 0.000006325 -0.000061451 -0.000024499 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.072095917 RMS 0.007849725 + Leave Link 716 at Thu Oct 7 02:54:05 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.036657323 RMS 0.005275124 + Search for a local minimum. + Step number 10 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .52068D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 8 10 + DE= -3.56D-02 DEPred=-1.96D-01 R= 1.81D-01 + Trust test= 1.81D-01 RLast= 3.59D-01 DXMaxT set to 2.12D-01 + ITU= 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00110 0.00232 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00314 0.00339 0.00366 0.00380 0.00392 + Eigenvalues --- 0.00414 0.00470 0.00495 0.00604 0.00639 + Eigenvalues --- 0.00695 0.00768 0.00856 0.00889 0.00989 + Eigenvalues --- 0.01023 0.01028 0.01074 0.01123 0.01125 + Eigenvalues --- 0.01176 0.01266 0.01394 0.01413 0.01442 + Eigenvalues --- 0.01494 0.01614 0.01642 0.01666 0.01688 + Eigenvalues --- 0.01744 0.01769 0.01771 0.01784 0.01792 + Eigenvalues --- 0.01796 0.01803 0.01806 0.01819 0.01844 + Eigenvalues --- 0.01899 0.01975 0.01980 0.01992 0.02001 + Eigenvalues --- 0.02004 0.02013 0.02013 0.02026 0.02031 + Eigenvalues --- 0.02064 0.02067 0.02074 0.02102 0.02108 + Eigenvalues --- 0.02117 0.02124 0.02126 0.02129 0.02135 + Eigenvalues --- 0.02137 0.02144 0.02149 0.02154 0.02156 + Eigenvalues --- 0.02164 0.02164 0.02171 0.02177 0.02178 + Eigenvalues --- 0.02186 0.02216 0.02220 0.02234 0.02242 + Eigenvalues --- 0.02253 0.02264 0.02274 0.02309 0.02594 + Eigenvalues --- 0.02709 0.03013 0.03111 0.03125 0.03209 + Eigenvalues --- 0.03515 0.03634 0.03940 0.03967 0.04064 + Eigenvalues --- 0.04210 0.04259 0.04304 0.04539 0.04573 + Eigenvalues --- 0.04623 0.04682 0.04769 0.04862 0.04907 + Eigenvalues --- 0.04948 0.05041 0.05142 0.05181 0.05209 + Eigenvalues --- 0.05228 0.05264 0.05318 0.05336 0.05355 + Eigenvalues --- 0.05400 0.05438 0.05496 0.05561 0.05596 + Eigenvalues --- 0.05628 0.05658 0.05663 0.05682 0.05716 + Eigenvalues --- 0.05729 0.05770 0.05772 0.05800 0.05879 + Eigenvalues --- 0.06005 0.06092 0.06126 0.06188 0.06236 + Eigenvalues --- 0.06423 0.06634 0.06756 0.06835 0.06955 + Eigenvalues --- 0.06964 0.07204 0.07575 0.07580 0.07747 + Eigenvalues --- 0.07897 0.07926 0.07981 0.08269 0.08337 + Eigenvalues --- 0.08487 0.08653 0.08931 0.09340 0.09504 + Eigenvalues --- 0.10498 0.10597 0.10990 0.11214 0.11638 + Eigenvalues --- 0.11714 0.11856 0.12003 0.12063 0.13038 + Eigenvalues --- 0.13532 0.13660 0.14182 0.14367 0.14681 + Eigenvalues --- 0.14757 0.15390 0.15665 0.15693 0.15904 + Eigenvalues --- 0.15978 0.15983 0.15984 0.15989 0.15990 + Eigenvalues --- 0.15993 0.15994 0.15995 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 + Eigenvalues --- 0.16460 0.17276 0.17530 0.17725 0.18655 + Eigenvalues --- 0.19652 0.19978 0.20171 0.20259 0.21201 + Eigenvalues --- 0.21363 0.21683 0.21907 0.21997 0.22000 + Eigenvalues --- 0.22006 0.22264 0.22287 0.22586 0.22664 + Eigenvalues --- 0.22678 0.23004 0.23231 0.23418 0.23493 + Eigenvalues --- 0.23667 0.23755 0.23996 0.24338 0.24416 + Eigenvalues --- 0.24494 0.24578 0.24611 0.24726 0.24728 + Eigenvalues --- 0.24825 0.24885 0.24903 0.24975 0.24990 + Eigenvalues --- 0.24996 0.24998 0.25001 0.25541 0.26419 + Eigenvalues --- 0.26590 0.27416 0.27590 0.28190 0.28388 + Eigenvalues --- 0.28524 0.28653 0.28766 0.29023 0.29150 + Eigenvalues --- 0.29214 0.29340 0.29425 0.29451 0.29782 + Eigenvalues --- 0.31127 0.31677 0.32166 0.32893 0.33100 + Eigenvalues --- 0.33521 0.33528 0.33604 0.33625 0.33677 + Eigenvalues --- 0.33711 0.33834 0.33852 0.33859 0.33877 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33926 0.33929 + Eigenvalues --- 0.33930 0.33949 0.33953 0.34006 0.34008 + Eigenvalues --- 0.34012 0.34023 0.34034 0.34055 0.34070 + Eigenvalues --- 0.34097 0.34104 0.34108 0.34118 0.34134 + Eigenvalues --- 0.34141 0.34151 0.34153 0.34178 0.34208 + Eigenvalues --- 0.34209 0.34242 0.34254 0.34345 0.34392 + Eigenvalues --- 0.34476 0.34555 0.34578 0.34623 0.34636 + Eigenvalues --- 0.34690 0.34841 0.34885 0.34893 0.34900 + Eigenvalues --- 0.34927 0.34946 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35010 0.35015 0.35023 0.35032 0.35047 + Eigenvalues --- 0.35063 0.35091 0.35118 0.35154 0.35214 + Eigenvalues --- 0.35387 0.35490 0.35498 0.35561 0.35590 + Eigenvalues --- 0.35757 0.36370 0.36587 0.36597 0.36685 + Eigenvalues --- 0.36762 0.38298 0.38888 0.39190 0.39641 + Eigenvalues --- 0.39721 0.39808 0.40271 0.40359 0.40892 + Eigenvalues --- 0.40928 0.41331 0.41826 0.41964 0.42044 + Eigenvalues --- 0.42100 0.42298 0.42564 0.42764 0.42787 + Eigenvalues --- 0.42928 0.43008 0.44591 0.44670 0.45587 + Eigenvalues --- 0.45828 0.46518 0.46927 0.47098 0.47568 + Eigenvalues --- 0.47831 0.47849 0.48032 0.48284 0.49031 + Eigenvalues --- 0.49101 0.49133 0.49492 0.49700 0.53626 + Eigenvalues --- 0.53816 0.54318 0.56976 0.58078 0.82703 + Eigenvalues --- 0.95235 2.16545 3.64918 12.52582 30.61009 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.13059804D-02 EMin= 1.09567858D-03 + Quartic linear search produced a step of -0.46947. + Maximum step size ( 0.212) exceeded in Quadratic search. + -- Step size scaled by 0.365 + Iteration 1 RMS(Cart)= 0.14391455 RMS(Int)= 0.00930471 + Iteration 2 RMS(Cart)= 0.17360033 RMS(Int)= 0.00558299 + Iteration 3 RMS(Cart)= 0.14334015 RMS(Int)= 0.00174741 + Iteration 4 RMS(Cart)= 0.00489839 RMS(Int)= 0.00006931 + Iteration 5 RMS(Cart)= 0.00000908 RMS(Int)= 0.00006928 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006928 + Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000349 + Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000390 + Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000435 + Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000461 + ITry= 1 IFail=0 DXMaxC= 2.80D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63324 0.00318 0.00234 -0.00214 0.00020 2.63344 + R2 2.63954 0.00165 0.00144 -0.00194 -0.00050 2.63904 + R3 2.05743 -0.00018 0.00015 -0.00009 0.00005 2.05749 + R4 2.63460 -0.00119 0.00196 -0.00160 0.00037 2.63497 + R5 2.05673 -0.00033 0.00016 -0.00030 -0.00014 2.05658 + R6 2.63561 0.00468 -0.00590 0.00509 -0.00079 2.63482 + R7 2.59837 0.00467 0.00040 -0.00607 -0.00564 2.59273 + R8 2.62808 0.00530 0.00377 -0.00259 0.00117 2.62926 + R9 2.85817 -0.00430 -0.00140 0.00356 0.00215 2.86032 + R10 2.64071 -0.00200 0.00006 0.00052 0.00058 2.64129 + R11 2.04703 0.00302 0.00278 -0.00222 0.00057 2.04760 + R12 2.05271 0.00152 0.00222 -0.00035 0.00187 2.05458 + R13 2.72935 0.00225 0.00182 -0.00031 0.00151 2.73086 + R14 2.06873 0.00061 0.00010 0.00119 0.00128 2.07001 + R15 2.06148 0.00058 -0.00064 0.00051 -0.00013 2.06134 + R16 2.85060 0.00996 0.00046 0.02618 0.02663 2.87723 + R17 4.68853 0.01411 -0.00420 -0.04201 -0.04629 4.64224 + R18 3.96843 0.01521 0.00000 0.00000 0.00000 3.96843 + R19 4.52225 0.03666 -0.02609 -0.04800 -0.07430 4.44795 + R20 3.96842 0.01334 0.00000 0.00000 0.00000 3.96842 + R21 2.56821 -0.00766 -0.00345 0.00055 -0.00291 2.56531 + R22 2.57759 -0.00621 -0.00064 -0.00285 -0.00349 2.57409 + R23 3.19798 0.00033 0.00068 0.00106 0.00175 3.19973 + R24 1.90991 0.00334 -0.00232 0.00364 0.00132 1.91122 + R25 2.74620 -0.00464 -0.00137 -0.00388 -0.00524 2.74095 + R26 1.90748 0.00862 -0.00221 0.00960 0.00739 1.91487 + R27 2.78158 -0.00804 -0.00226 -0.00683 -0.00909 2.77248 + R28 2.91418 0.00091 -0.00027 -0.00124 -0.00156 2.91263 + R29 2.05997 0.00076 -0.00083 0.00073 -0.00011 2.05987 + R30 2.93372 -0.01256 -0.00644 -0.01110 -0.01759 2.91613 + R31 2.87883 0.00026 0.00024 0.00137 0.00163 2.88046 + R32 2.08479 -0.00123 0.00057 -0.00100 -0.00044 2.08435 + R33 2.07545 -0.00028 0.00016 -0.00021 -0.00005 2.07539 + R34 2.88097 -0.00010 0.00048 0.00194 0.00246 2.88343 + R35 2.07263 0.00023 -0.00008 0.00021 0.00013 2.07275 + R36 2.07169 -0.00039 0.00000 -0.00024 -0.00024 2.07146 + R37 2.91361 0.00079 -0.00061 -0.00015 -0.00077 2.91284 + R38 2.88203 0.00369 0.00296 0.00556 0.00857 2.89060 + R39 2.07450 0.00000 0.00004 -0.00001 0.00003 2.07452 + R40 2.07989 0.00023 -0.00007 0.00026 0.00019 2.08008 + R41 2.07403 0.00017 -0.00006 0.00018 0.00012 2.07415 + R42 2.08146 0.00004 0.00000 -0.00001 -0.00002 2.08145 + R43 2.06436 -0.00275 -0.00024 -0.00142 -0.00165 2.06271 + R44 2.92121 -0.00093 0.00205 -0.01550 -0.01345 2.90776 + R45 2.96072 0.00062 0.00077 0.00135 0.00212 2.96284 + R46 2.36198 -0.01533 -0.00463 -0.00196 -0.00659 2.35539 + R47 2.53878 -0.00240 -0.00675 0.01039 0.00363 2.54241 + R48 2.90318 0.00036 -0.00012 0.00044 0.00032 2.90351 + R49 2.89906 0.00111 0.00198 0.00122 0.00319 2.90226 + R50 2.90773 0.00053 -0.00006 0.00066 0.00060 2.90834 + R51 2.07208 -0.00045 -0.00006 -0.00032 -0.00038 2.07169 + R52 2.07460 -0.00087 0.00000 -0.00043 -0.00043 2.07418 + R53 2.07306 0.00010 -0.00001 0.00006 0.00005 2.07311 + R54 2.06705 0.00259 0.00178 0.00154 0.00332 2.07037 + R55 2.06610 0.00060 -0.00046 0.00052 0.00007 2.06616 + R56 2.07536 -0.00024 0.00012 -0.00022 -0.00010 2.07526 + R57 2.07439 0.00007 -0.00011 0.00008 -0.00003 2.07436 + R58 2.07288 -0.00015 0.00016 -0.00028 -0.00012 2.07276 + R59 2.07376 0.00014 -0.00004 0.00010 0.00006 2.07382 + R60 2.98706 0.00546 -0.01231 -0.01479 -0.02710 2.95996 + R61 2.94172 -0.00022 -0.00037 -0.00114 -0.00153 2.94018 + R62 2.84266 -0.00698 -0.00840 0.00241 -0.00603 2.83663 + R63 2.89488 -0.00005 -0.00043 0.00046 0.00004 2.89491 + R64 2.88548 0.00202 -0.00044 0.00642 0.00599 2.89147 + R65 2.87640 0.00049 0.00387 -0.00323 0.00070 2.87710 + R66 2.07663 -0.00060 0.00006 -0.00037 -0.00031 2.07631 + R67 2.06390 -0.00112 -0.00044 -0.00057 -0.00101 2.06289 + R68 2.78940 0.00238 -0.00192 0.00454 0.00261 2.79201 + R69 2.88184 0.00131 0.00361 -0.00238 0.00124 2.88308 + R70 2.07549 0.00005 0.00001 -0.00008 -0.00007 2.07542 + R71 2.06725 0.00006 0.00000 0.00005 0.00005 2.06730 + R72 2.07002 -0.00007 0.00000 -0.00004 -0.00004 2.06998 + R73 2.07218 0.00006 0.00001 0.00005 0.00005 2.07223 + R74 2.06748 0.00017 0.00035 -0.00052 -0.00017 2.06730 + R75 2.07050 -0.00013 0.00003 -0.00009 -0.00006 2.07044 + R76 2.07203 -0.00023 0.00001 -0.00015 -0.00014 2.07188 + R77 2.60108 0.00243 0.00077 0.00053 0.00130 2.60238 + R78 2.68464 0.00184 0.00000 0.00297 0.00298 2.68762 + R79 2.68169 0.00199 -0.00090 0.00694 0.00605 2.68773 + R80 2.05073 0.00093 0.00119 -0.00090 0.00029 2.05102 + R81 2.59418 0.00052 0.00012 -0.00094 -0.00082 2.59336 + R82 2.05316 0.00058 -0.00018 0.00040 0.00022 2.05337 + R83 2.69874 0.00285 0.00086 0.00330 0.00415 2.70289 + R84 2.68623 -0.00032 -0.00061 0.00026 -0.00035 2.68588 + R85 2.68583 -0.00192 0.00020 -0.00380 -0.00361 2.68222 + R86 2.05615 0.00070 0.00008 0.00126 0.00134 2.05748 + R87 2.68016 0.00174 0.00025 0.00173 0.00198 2.68214 + R88 2.60761 -0.00875 -0.00325 0.00556 0.00230 2.60991 + R89 2.65438 -0.00333 0.00028 -0.00097 -0.00069 2.65369 + R90 2.77723 -0.00408 -0.00142 0.00461 0.00319 2.78042 + R91 2.63842 -0.00350 0.00185 -0.00111 0.00074 2.63916 + R92 2.79025 0.00085 0.00068 -0.00062 0.00006 2.79031 + R93 2.59223 0.00534 0.00062 -0.00002 0.00060 2.59283 + R94 2.82339 -0.00001 0.00024 -0.00008 0.00016 2.82355 + R95 2.69287 0.00410 0.00189 -0.00148 0.00041 2.69328 + R96 2.76743 -0.00020 0.00150 -0.00034 0.00116 2.76859 + R97 2.04729 0.00002 -0.00001 0.00004 0.00004 2.04733 + R98 2.06962 -0.00005 0.00008 -0.00003 0.00005 2.06967 + R99 2.07174 -0.00034 0.00000 -0.00029 -0.00029 2.07146 + R100 2.07076 0.00088 -0.00067 0.00068 0.00001 2.07077 + R101 2.55792 -0.00225 -0.00044 -0.00209 -0.00252 2.55539 + R102 2.30552 0.00010 -0.00002 0.00043 0.00040 2.30592 + R103 2.72857 -0.00189 0.00030 -0.00195 -0.00165 2.72692 + R104 2.07443 0.00022 0.00004 0.00026 0.00030 2.07473 + R105 2.07141 0.00004 0.00011 0.00014 0.00026 2.07166 + R106 2.85919 -0.00061 -0.00004 -0.00095 -0.00099 2.85820 + R107 2.07303 0.00014 0.00002 0.00016 0.00018 2.07320 + R108 2.06745 0.00179 0.00036 0.00218 0.00254 2.06999 + R109 2.07214 0.00012 -0.00007 0.00013 0.00007 2.07221 + R110 2.60632 0.00211 0.00005 0.00242 0.00247 2.60879 + R111 2.68771 -0.00035 -0.00006 -0.00044 -0.00050 2.68721 + R112 2.66662 0.00438 0.00003 0.00488 0.00491 2.67153 + R113 2.04394 0.00357 0.00033 0.00433 0.00466 2.04861 + R114 2.60241 -0.00288 -0.00031 -0.00305 -0.00336 2.59905 + R115 2.05607 -0.00009 0.00005 -0.00018 -0.00013 2.05594 + R116 2.68712 -0.00084 -0.00022 -0.00155 -0.00177 2.68536 + R117 2.70439 0.00042 0.00003 0.00040 0.00042 2.70481 + R118 2.69146 -0.00384 -0.00054 -0.00422 -0.00476 2.68671 + R119 2.05849 -0.00006 -0.00003 -0.00012 -0.00015 2.05834 + R120 2.59740 0.00117 0.00023 0.00124 0.00147 2.59887 + R121 2.05305 -0.00027 0.00084 -0.00080 0.00004 2.05309 + R122 2.68401 0.00023 -0.00031 0.00003 -0.00028 2.68373 + R123 2.68034 -0.00117 -0.00005 -0.00157 -0.00162 2.67872 + R124 2.05675 0.00012 0.00004 0.00005 0.00009 2.05684 + R125 2.60405 -0.00118 -0.00009 -0.00077 -0.00086 2.60319 + R126 2.05884 -0.00006 -0.00003 -0.00006 -0.00009 2.05875 + R127 2.05760 -0.00008 0.00001 -0.00011 -0.00010 2.05750 + R128 2.07034 -0.00016 0.00059 -0.00048 0.00011 2.07045 + R129 2.09300 -0.00421 0.00332 -0.00494 -0.00162 2.09137 + R130 2.70580 -0.02758 -0.00340 -0.02475 -0.02815 2.67766 + R131 3.02356 -0.00030 0.00000 0.00000 0.00000 3.02356 + R132 1.89376 -0.00647 -0.00240 0.00061 -0.00179 1.89197 + R133 1.99409 0.01969 -0.01960 0.00795 -0.01165 1.98243 + R134 2.90055 -0.00742 0.00087 -0.03110 -0.03022 2.87033 + R135 2.82911 0.00685 -0.00638 -0.00130 -0.00768 2.82142 + R136 2.83572 0.00518 0.00065 -0.00016 0.00057 2.83629 + R137 2.07625 -0.00054 0.00014 0.00001 0.00014 2.07639 + R138 2.07316 0.00072 -0.00086 0.00010 -0.00076 2.07239 + R139 2.06047 0.00008 0.00034 0.00050 0.00084 2.06131 + R140 2.13747 -0.01468 0.01178 -0.01100 0.00078 2.13825 + R141 2.05022 -0.00464 0.00571 0.00131 0.00702 2.05724 + R142 2.07009 0.00305 -0.00120 0.00105 -0.00015 2.06994 + R143 2.59723 0.00181 0.00053 0.00111 0.00164 2.59887 + R144 2.04621 0.00458 0.00076 0.00579 0.00655 2.05276 + R145 2.05461 0.00083 0.00039 0.00091 0.00129 2.05590 + R146 2.67298 0.00187 0.00074 0.00091 0.00165 2.67463 + R147 2.59969 0.00153 0.00065 0.00138 0.00203 2.60172 + R148 2.05650 0.00073 0.00076 -0.00039 0.00037 2.05687 + R149 2.05686 0.00006 0.00002 0.00007 0.00009 2.05695 + A1 2.09115 0.00245 0.00045 -0.00021 0.00025 2.09141 + A2 2.09057 -0.00109 -0.00021 0.00026 0.00005 2.09062 + A3 2.10136 -0.00137 -0.00024 -0.00007 -0.00031 2.10105 + A4 2.07619 -0.00008 0.00147 0.00081 0.00230 2.07849 + A5 2.12782 0.00009 -0.00058 -0.00005 -0.00063 2.12719 + A6 2.07917 -0.00001 -0.00089 -0.00077 -0.00166 2.07750 + A7 2.13010 -0.00296 -0.00254 -0.00034 -0.00290 2.12720 + A8 2.09365 0.00175 0.00492 -0.00343 0.00147 2.09511 + A9 2.05902 0.00120 -0.00235 0.00374 0.00143 2.06045 + A10 2.06490 0.00305 0.00279 -0.00154 0.00126 2.06616 + A11 2.05483 -0.00184 0.00111 0.00076 0.00185 2.05668 + A12 2.16044 -0.00123 -0.00390 0.00073 -0.00317 2.15728 + A13 2.10442 -0.00208 0.00047 0.00041 0.00088 2.10530 + A14 2.07357 0.00191 0.00160 -0.00162 -0.00002 2.07355 + A15 2.10516 0.00017 -0.00207 0.00119 -0.00088 2.10427 + A16 2.09931 -0.00038 -0.00265 0.00084 -0.00182 2.09750 + A17 2.09172 0.00086 0.00284 -0.00084 0.00201 2.09373 + A18 2.09214 -0.00048 -0.00019 0.00000 -0.00019 2.09194 + A19 1.91867 0.00227 0.00029 0.00122 0.00145 1.92013 + A20 1.85755 0.00304 -0.00408 0.00230 -0.00181 1.85574 + A21 1.82774 0.00267 -0.00112 -0.00076 -0.00182 1.82592 + A22 1.98531 -0.00586 0.00369 -0.01285 -0.00914 1.97617 + A23 1.93594 -0.00341 0.00234 -0.00222 0.00008 1.93603 + A24 1.89541 -0.00057 0.00056 0.00175 0.00228 1.89769 + A25 1.95921 0.00402 -0.00148 0.01115 0.00964 1.96885 + A26 1.22337 -0.01147 0.00714 0.00208 0.00943 1.23280 + A27 1.98062 -0.00805 -0.01907 0.01610 -0.00301 1.97761 + A28 2.14246 0.00601 0.01016 -0.00616 0.00396 2.14642 + A29 2.16000 0.00218 0.00895 -0.00976 -0.00085 2.15915 + A30 2.02949 -0.00245 -0.00961 0.00224 -0.00736 2.02213 + A31 2.17045 0.01438 0.02003 -0.00695 0.01309 2.18353 + A32 2.05173 -0.00980 -0.00945 0.00329 -0.00615 2.04557 + A33 1.98324 -0.00158 -0.01298 -0.00452 -0.01748 1.96576 + A34 2.21884 -0.00724 0.01833 -0.00637 0.01197 2.23081 + A35 1.94406 0.01187 -0.00207 0.00933 0.00725 1.95131 + A36 1.83522 0.02120 0.01128 0.02283 0.03386 1.86909 + A37 1.87680 0.00058 0.00472 0.01351 0.01806 1.89486 + A38 1.97918 -0.02747 -0.01973 -0.04733 -0.06685 1.91233 + A39 1.91190 -0.00448 -0.00330 -0.00142 -0.00505 1.90685 + A40 1.94690 0.00178 0.00112 0.00235 0.00357 1.95047 + A41 1.91095 0.00876 0.00623 0.01128 0.01759 1.92854 + A42 2.00059 -0.00026 -0.00075 -0.00413 -0.00495 1.99564 + A43 1.89121 0.00168 0.00161 0.00309 0.00469 1.89589 + A44 1.88107 -0.00146 -0.00119 -0.00039 -0.00154 1.87953 + A45 1.89258 -0.00320 -0.00218 -0.00500 -0.00716 1.88542 + A46 1.94003 0.00312 0.00299 0.00831 0.01134 1.95137 + A47 1.85215 0.00017 -0.00047 -0.00180 -0.00226 1.84989 + A48 1.94087 0.00111 0.00094 0.00433 0.00529 1.94617 + A49 1.89697 -0.00098 -0.00026 -0.00272 -0.00300 1.89397 + A50 1.98188 0.00006 -0.00108 -0.00198 -0.00308 1.97880 + A51 1.85010 0.00004 -0.00028 -0.00078 -0.00105 1.84905 + A52 1.87998 0.00011 0.00115 0.00211 0.00327 1.88325 + A53 1.90935 -0.00035 -0.00043 -0.00091 -0.00137 1.90799 + A54 1.91792 -0.00480 -0.00364 -0.00316 -0.00683 1.91109 + A55 1.91095 0.00156 0.00096 -0.00114 -0.00021 1.91074 + A56 1.92178 0.00125 0.00131 0.00255 0.00389 1.92567 + A57 1.93776 0.00008 -0.00032 -0.00258 -0.00289 1.93488 + A58 1.91351 0.00288 0.00234 0.00364 0.00598 1.91949 + A59 1.86124 -0.00079 -0.00051 0.00087 0.00036 1.86160 + A60 1.91514 0.00108 0.00199 0.00127 0.00326 1.91841 + A61 1.91338 -0.00019 -0.00086 -0.00049 -0.00137 1.91202 + A62 1.92224 -0.00044 -0.00045 -0.00033 -0.00077 1.92147 + A63 1.93836 0.00023 0.00033 0.00170 0.00204 1.94040 + A64 1.91177 -0.00088 -0.00144 -0.00221 -0.00365 1.90812 + A65 1.86241 0.00016 0.00035 0.00000 0.00035 1.86276 + A66 1.87350 0.00896 0.00698 0.01910 0.02606 1.89956 + A67 1.92066 -0.00430 -0.00270 -0.04466 -0.04723 1.87343 + A68 1.94720 -0.01367 -0.00921 0.00509 -0.00381 1.94339 + A69 1.93277 -0.00616 -0.00457 0.00692 0.00246 1.93523 + A70 1.85570 -0.00021 -0.00103 -0.01099 -0.01220 1.84350 + A71 1.93233 0.01516 0.01044 0.02596 0.03624 1.96857 + A72 2.07651 0.00519 0.02140 -0.06570 -0.04432 2.03218 + A73 2.04765 0.02069 0.02731 0.02248 0.04978 2.09744 + A74 2.15688 -0.02555 -0.04836 0.04346 -0.00488 2.15200 + A75 1.88297 0.00331 0.00030 0.00682 0.00713 1.89009 + A76 1.98569 -0.00313 -0.00045 -0.00606 -0.00652 1.97916 + A77 1.87710 0.00011 -0.00005 -0.00139 -0.00145 1.87565 + A78 1.90569 0.00000 0.00093 0.00216 0.00311 1.90880 + A79 1.90707 -0.00217 0.00028 -0.00121 -0.00093 1.90614 + A80 1.90404 0.00185 -0.00099 -0.00025 -0.00125 1.90279 + A81 1.95200 0.00024 0.00021 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 02:54:17 2021, MaxMem= 4294967296 cpu: 168.6 elap: 11.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 1.17D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.364941 -3.471808 -2.557717 + 2 6 0 -4.156913 -2.538712 -3.571649 + 3 6 0 -3.160532 -1.576234 -3.413173 + 4 6 0 -2.378896 -1.508385 -2.260579 + 5 6 0 -2.615234 -2.430622 -1.245958 + 6 6 0 -3.600645 -3.411269 -1.390475 + 7 1 0 -5.132762 -4.234904 -2.674194 + 8 1 0 -4.751433 -2.538304 -4.483207 + 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2.825055 2.626786 + 116 6 0 -1.249185 -0.501457 -2.230904 + 117 1 0 -0.432111 -0.913521 -2.853313 + 118 8 0 -0.755327 -0.152526 -0.949455 + 119 6 0 -1.657785 0.882771 -2.921527 + 120 1 0 -1.890652 1.366153 -2.020062 + 121 6 0 -0.424633 1.452869 -3.600811 + 122 6 0 -0.272775 1.020226 -5.021692 + 123 1 0 -0.175202 1.907655 -5.662212 + 124 1 0 0.680102 0.483969 -5.106112 + 125 1 0 -1.093836 0.397264 -5.378935 + 126 6 0 0.789848 2.190744 -3.117819 + 127 1 0 1.701510 2.053396 -3.773817 + 128 1 0 0.815453 3.278813 -3.142196 + 129 1 0 1.083854 1.856269 -2.117064 + 130 1 0 -1.489565 -0.022940 -0.281265 + 131 6 0 1.063896 -4.039889 1.599920 + 132 6 0 0.832825 -5.300929 1.102199 + 133 1 0 2.074929 -3.647716 1.663199 + 134 1 0 1.665183 -5.918118 0.770743 + 135 6 0 -1.551950 -5.033067 1.431236 + 136 6 0 -0.488475 -5.800094 1.011484 + 137 1 0 -2.567704 -5.417949 1.361752 + 138 1 0 -0.660947 -6.796802 0.609438 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0375420 0.0353695 0.0314595 + Leave Link 202 at Thu Oct 7 02:54:17 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13334.8859167886 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4064538623 Hartrees. + Nuclear repulsion after empirical dispersion term = 13334.4794629262 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7328 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.43D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 629 + GePol: Fraction of low-weight points (<1% of avg) = 8.58% + GePol: Cavity surface area = 898.846 Ang**2 + GePol: Cavity volume = 1284.158 Ang**3 + Leave Link 301 at Thu Oct 7 02:54:17 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.43D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1248 1220 1229 1240 1248 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 02:54:28 2021, MaxMem= 4294967296 cpu: 168.1 elap: 10.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 02:54:29 2021, MaxMem= 4294967296 cpu: 9.7 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999149 0.040805 -0.005940 -0.001216 Ang= 4.73 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3704.99733545558 + Leave Link 401 at Thu Oct 7 02:54:45 2021, MaxMem= 4294967296 cpu: 257.4 elap: 16.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 161098752. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 7325. + Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 7216 6180. + Iteration 1 A^-1*A deviation from unit magnitude is 1.23D-14 for 7325. + Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 5481 1280. + E= -3704.60861913906 + DIIS: error= 1.24D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.60861913906 IErMin= 1 ErrMin= 1.24D-02 + ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-01 BMatP= 2.75D-01 + IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.91D-03 MaxDP=1.13D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.91D-03 CP: 1.01D+00 + E= -3703.49361060056 Delta-E= 1.115008538502 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.60861913906 IErMin= 1 ErrMin= 1.24D-02 + ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 2.75D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.849D+00 0.151D+00 + Coeff: 0.849D+00 0.151D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=9.13D-04 MaxDP=6.68D-02 DE= 1.12D+00 OVMax= 1.03D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.28D-04 CP: 9.94D-01 2.00D-01 + E= -3705.05012817512 Delta-E= -1.556517574554 Rises=F Damp=F + DIIS: error= 3.13D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.05012817512 IErMin= 3 ErrMin= 3.13D-03 + ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-02 BMatP= 2.75D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D-01 0.153D+00 0.858D+00 + Coeff: -0.120D-01 0.153D+00 0.858D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=3.09D-04 MaxDP=3.85D-02 DE=-1.56D+00 OVMax= 4.37D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.62D-04 CP: 9.94D-01 2.74D-01 8.97D-01 + E= -3705.08947458182 Delta-E= -0.039346406698 Rises=F Damp=F + DIIS: error= 2.58D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.08947458182 IErMin= 4 ErrMin= 2.58D-03 + ErrMax= 2.58D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-02 BMatP= 5.78D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.272D-01 0.803D-01 0.529D+00 0.418D+00 + Coeff: -0.272D-01 0.803D-01 0.529D+00 0.418D+00 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.57D-04 MaxDP=2.19D-02 DE=-3.93D-02 OVMax= 2.98D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.88D-05 CP: 9.95D-01 2.75D-01 9.33D-01 5.18D-01 + E= -3705.10656917695 Delta-E= -0.017094595136 Rises=F Damp=F + DIIS: error= 5.90D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.10656917695 IErMin= 5 ErrMin= 5.90D-04 + ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-03 BMatP= 1.97D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-01 0.175D-01 0.152D+00 0.238D+00 0.603D+00 + Coeff: -0.101D-01 0.175D-01 0.152D+00 0.238D+00 0.603D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=4.16D-05 MaxDP=4.88D-03 DE=-1.71D-02 OVMax= 8.72D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.51D-05 CP: 9.95D-01 2.75D-01 9.31D-01 5.80D-01 6.77D-01 + E= -3705.10777439850 Delta-E= -0.001205221553 Rises=F Damp=F + DIIS: error= 2.10D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.10777439850 IErMin= 6 ErrMin= 2.10D-04 + ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-04 BMatP= 1.42D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.324D-02 0.308D-02 0.398D-01 0.989D-01 0.341D+00 0.521D+00 + Coeff: -0.324D-02 0.308D-02 0.398D-01 0.989D-01 0.341D+00 0.521D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.40D-05 MaxDP=2.00D-03 DE=-1.21D-03 OVMax= 2.83D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.02D-05 CP: 9.95D-01 2.74D-01 9.32D-01 5.82D-01 7.10D-01 + CP: 6.43D-01 + E= -3705.10791102604 Delta-E= -0.000136627536 Rises=F Damp=F + DIIS: error= 6.28D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.10791102604 IErMin= 7 ErrMin= 6.28D-05 + ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-05 BMatP= 1.62D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D-03-0.259D-03 0.414D-02 0.268D-01 0.116D+00 0.289D+00 + Coeff-Com: 0.565D+00 + Coeff: -0.682D-03-0.259D-03 0.414D-02 0.268D-01 0.116D+00 0.289D+00 + Coeff: 0.565D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=4.61D-06 MaxDP=6.65D-04 DE=-1.37D-04 OVMax= 9.23D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.25D-06 CP: 9.95D-01 2.74D-01 9.32D-01 5.84D-01 7.13D-01 + CP: 6.95D-01 7.15D-01 + E= -3705.10792466824 Delta-E= -0.000013642202 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.10792466824 IErMin= 8 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-06 BMatP= 1.64D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-03-0.404D-03-0.782D-03 0.792D-02 0.412D-01 0.131D+00 + Coeff-Com: 0.336D+00 0.486D+00 + Coeff: -0.158D-03-0.404D-03-0.782D-03 0.792D-02 0.412D-01 0.131D+00 + Coeff: 0.336D+00 0.486D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=1.53D-04 DE=-1.36D-05 OVMax= 2.70D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.34D-07 CP: 9.95D-01 2.74D-01 9.32D-01 5.85D-01 7.16D-01 + CP: 6.92D-01 7.29D-01 5.81D-01 + E= -3705.10792650616 Delta-E= -0.000001837914 Rises=F Damp=F + DIIS: error= 7.81D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.10792650616 IErMin= 9 ErrMin= 7.81D-06 + ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-07 BMatP= 1.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-04-0.181D-03-0.927D-03 0.128D-02 0.943D-02 0.389D-01 + Coeff-Com: 0.119D+00 0.262D+00 0.570D+00 + Coeff: -0.181D-04-0.181D-03-0.927D-03 0.128D-02 0.943D-02 0.389D-01 + Coeff: 0.119D+00 0.262D+00 0.570D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=4.70D-07 MaxDP=6.07D-05 DE=-1.84D-06 OVMax= 7.99D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.44D-07 CP: 9.95D-01 2.74D-01 9.32D-01 5.85D-01 7.16D-01 + CP: 6.96D-01 7.30D-01 6.12D-01 7.14D-01 + E= -3705.10792662649 Delta-E= -0.000000120337 Rises=F Damp=F + DIIS: error= 3.84D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.10792662649 IErMin=10 ErrMin= 3.84D-06 + ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-08 BMatP= 1.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-04-0.426D-04-0.428D-03-0.514D-03-0.113D-02 0.173D-02 + Coeff-Com: 0.150D-01 0.734D-01 0.344D+00 0.568D+00 + Coeff: 0.143D-04-0.426D-04-0.428D-03-0.514D-03-0.113D-02 0.173D-02 + Coeff: 0.150D-01 0.734D-01 0.344D+00 0.568D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=2.55D-05 DE=-1.20D-07 OVMax= 3.60D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 9.95D-01 2.74D-01 9.32D-01 5.85D-01 7.16D-01 + CP: 6.97D-01 7.33D-01 6.24D-01 7.78D-01 6.79D-01 + E= -3705.10792665156 Delta-E= -0.000000025066 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.10792665156 IErMin=11 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-09 BMatP= 2.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-04-0.913D-05-0.171D-03-0.425D-03-0.159D-02-0.259D-02 + Coeff-Com: -0.207D-02 0.192D-01 0.152D+00 0.335D+00 0.501D+00 + Coeff: 0.101D-04-0.913D-05-0.171D-03-0.425D-03-0.159D-02-0.259D-02 + Coeff: -0.207D-02 0.192D-01 0.152D+00 0.335D+00 0.501D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=6.57D-08 MaxDP=8.86D-06 DE=-2.51D-08 OVMax= 1.18D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.60D-08 CP: 9.95D-01 2.74D-01 9.32D-01 5.85D-01 7.16D-01 + CP: 6.96D-01 7.34D-01 6.23D-01 7.92D-01 7.29D-01 + CP: 6.56D-01 + E= -3705.10792665395 Delta-E= -0.000000002390 Rises=F Damp=F + DIIS: error= 3.63D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.10792665395 IErMin=12 ErrMin= 3.63D-07 + ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-10 BMatP= 3.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D-05 0.116D-05-0.353D-04-0.167D-03-0.752D-03-0.173D-02 + Coeff-Com: -0.342D-02 0.204D-03 0.380D-01 0.111D+00 0.293D+00 0.564D+00 + Coeff: 0.349D-05 0.116D-05-0.353D-04-0.167D-03-0.752D-03-0.173D-02 + Coeff: -0.342D-02 0.204D-03 0.380D-01 0.111D+00 0.293D+00 0.564D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=2.81D-06 DE=-2.39D-09 OVMax= 5.43D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.65D-08 CP: 9.95D-01 2.74D-01 9.32D-01 5.85D-01 7.16D-01 + CP: 6.96D-01 7.34D-01 6.25D-01 7.95D-01 7.33D-01 + CP: 7.21D-01 6.54D-01 + E= -3705.10792665484 Delta-E= -0.000000000888 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.10792665484 IErMin=13 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-11 BMatP= 3.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.995D-06 0.171D-05-0.133D-05-0.529D-04-0.278D-03-0.751D-03 + Coeff-Com: -0.179D-02-0.193D-02 0.574D-02 0.283D-01 0.115D+00 0.335D+00 + Coeff-Com: 0.521D+00 + Coeff: 0.995D-06 0.171D-05-0.133D-05-0.529D-04-0.278D-03-0.751D-03 + Coeff: -0.179D-02-0.193D-02 0.574D-02 0.283D-01 0.115D+00 0.335D+00 + Coeff: 0.521D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=8.96D-09 MaxDP=8.57D-07 DE=-8.88D-10 OVMax= 1.66D-06 + + Error on total polarization charges = 0.01445 + SCF Done: E(RB3LYP) = -3705.10792665 A.U. after 13 cycles + NFock= 13 Conv=0.90D-08 -V/T= 2.0040 + KE= 3.690196771623D+03 PE=-3.533206478436D+04 EE= 1.460228062315D+04 + Leave Link 502 at Thu Oct 7 03:23:25 2021, MaxMem= 4294967296 cpu: 27185.2 elap: 1719.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 237 + Leave Link 701 at Thu Oct 7 03:23:47 2021, MaxMem= 4294967296 cpu: 344.7 elap: 21.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 03:23:47 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 03:27:51 2021, MaxMem= 4294967296 cpu: 3904.1 elap: 244.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.67760889D+00 1.62206668D+00-1.53774197D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000380591 -0.000040989 -0.000772617 + 2 6 -0.001097595 0.000641914 0.002626101 + 3 6 0.000780729 -0.003615658 0.000882706 + 4 6 -0.005774847 0.001520421 -0.004100805 + 5 6 0.000511229 -0.002749218 -0.002981470 + 6 6 -0.001225386 0.001920497 -0.000839520 + 7 1 -0.000061108 0.000194729 -0.000097915 + 8 1 -0.000218215 -0.000094823 -0.000169040 + 9 1 0.000862116 0.000197868 -0.001361298 + 10 1 -0.000257672 0.000183493 -0.000694007 + 11 8 0.001410980 0.002678307 0.001755545 + 12 6 -0.000733039 0.002379790 0.007065357 + 13 1 0.000546501 0.004994140 0.001682260 + 14 1 0.003533984 0.003095568 -0.000897949 + 15 17 0.060764233 0.040785726 0.038149430 + 16 6 -0.000885674 0.002502566 -0.001440526 + 17 7 -0.001311080 0.008594229 -0.001342689 + 18 1 0.001298172 -0.003559741 0.003587099 + 19 7 0.006526740 0.005864647 -0.002273151 + 20 1 -0.000273335 -0.002124304 0.000603719 + 21 6 -0.000138499 -0.002157191 0.000802188 + 22 6 0.003441541 0.000242868 0.000531263 + 23 1 0.001099612 -0.000534165 -0.001598516 + 24 6 0.000485527 0.000334509 -0.000806764 + 25 6 -0.000931222 -0.001103651 0.000559386 + 26 1 -0.001113390 0.001708649 -0.002116257 + 27 1 -0.000671241 0.000390076 0.000116039 + 28 6 0.000467810 0.000166468 -0.000554884 + 29 1 -0.000094542 -0.000212378 0.000368922 + 30 1 -0.000063024 -0.000040454 -0.000083878 + 31 1 0.000191360 0.000015895 -0.000149863 + 32 1 -0.000237603 -0.000258662 -0.000170033 + 33 1 0.000084360 0.000146175 0.000049947 + 34 1 -0.000012808 0.000086659 0.000132734 + 35 6 -0.000308127 -0.001382115 -0.003959778 + 36 1 -0.003063943 0.000145340 -0.000827106 + 37 6 0.004651650 0.001559167 0.007592237 + 38 6 -0.001485489 -0.000689829 -0.000256043 + 39 6 -0.000111489 0.000536959 0.000123832 + 40 1 -0.000228618 -0.000230027 -0.000054270 + 41 1 -0.000123591 -0.000032927 -0.000276069 + 42 1 0.000076196 -0.000043337 -0.000047968 + 43 6 0.001203014 0.000307412 -0.000940458 + 44 1 0.001955863 -0.000141459 -0.000947369 + 45 1 -0.000006848 -0.000579112 -0.000419170 + 46 1 -0.000049352 -0.000091866 0.000013711 + 47 6 0.000700572 -0.000006632 -0.000652842 + 48 1 -0.000247104 0.000280906 0.000021355 + 49 1 -0.000011314 0.000096683 -0.000378008 + 50 1 -0.000037528 -0.000039247 0.000166347 + 51 8 0.009265332 -0.003083506 -0.014662854 + 52 6 -0.001286163 -0.000813899 0.003377738 + 53 6 -0.000205552 0.000136310 0.001792343 + 54 6 0.000739258 -0.000223151 0.000612780 + 55 6 -0.000574585 -0.000226357 -0.000683137 + 56 1 -0.000009542 0.000220357 0.000028530 + 57 1 0.000187318 0.000829513 0.000474803 + 58 1 -0.000131199 -0.000206330 -0.000251176 + 59 1 -0.000168438 -0.000076006 0.000128125 + 60 1 -0.000040420 0.000135873 0.000074538 + 61 1 -0.000037682 -0.000117100 -0.000174795 + 62 7 -0.001053089 0.000080048 0.001464252 + 63 6 -0.000346477 0.000365647 0.000631609 + 64 1 -0.000175448 -0.000136908 0.000063699 + 65 1 -0.000195559 -0.000321677 0.000115033 + 66 1 -0.000037547 -0.000110249 0.000122933 + 67 6 -0.000911457 0.001470049 0.000145460 + 68 6 -0.001013751 -0.000266553 0.000963905 + 69 6 -0.000939750 0.000351604 0.000276626 + 70 6 0.000850151 0.000544735 -0.000181186 + 71 1 0.000851529 -0.000676458 0.000603754 + 72 6 0.000520498 0.000433618 -0.001049973 + 73 1 -0.000117279 -0.000071462 -0.000465362 + 74 6 -0.000562212 -0.000656160 -0.002727251 + 75 1 0.000075983 -0.000175578 -0.001327097 + 76 7 -0.000285611 0.000305105 -0.000102580 + 77 6 -0.001179892 -0.000221795 0.000365632 + 78 6 -0.000783396 -0.000802871 0.000624463 + 79 6 0.001573306 -0.000325272 0.000321014 + 80 6 -0.000688328 0.000284999 -0.000215164 + 81 1 0.000083303 -0.000070402 -0.000104721 + 82 6 0.000709594 -0.000967060 0.001167816 + 83 1 0.000252761 0.000068404 0.000019339 + 84 1 0.000330143 0.000034170 0.000027421 + 85 1 0.001095025 0.000491960 0.000171102 + 86 6 -0.000761887 0.000399141 0.000251403 + 87 8 0.002062120 -0.000055163 0.001149542 + 88 6 0.000465278 0.000064236 -0.000230337 + 89 1 0.000029502 0.000050653 -0.000170702 + 90 1 0.000390136 -0.000186279 0.000219971 + 91 6 -0.000281635 0.000188108 -0.000153277 + 92 1 0.000051583 0.000029806 0.000053326 + 93 1 0.000747342 0.000107864 0.000228385 + 94 1 -0.000152430 -0.000024412 -0.000027399 + 95 8 0.000404653 -0.000129491 -0.000475766 + 96 6 0.000148937 -0.001451100 -0.001208060 + 97 6 -0.000557957 0.000392863 -0.000704799 + 98 6 0.000009691 -0.000558805 0.000557693 + 99 6 -0.000399458 -0.000505931 -0.000200472 + 100 1 -0.001046801 0.000496580 0.002482761 + 101 6 0.000134801 0.000697280 0.000392793 + 102 1 -0.000155849 -0.000113743 0.000040007 + 103 6 0.000614401 0.000588868 0.002900227 + 104 6 0.000825505 0.000219579 -0.000078240 + 105 1 -0.000025702 -0.000016848 0.000115717 + 106 6 -0.000320240 0.000161037 0.000301230 + 107 1 -0.000849039 0.001186627 0.006650398 + 108 6 0.000053235 0.000172479 0.000658351 + 109 6 0.000614316 0.000058245 -0.000578935 + 110 1 0.000289751 0.000531107 0.000177490 + 111 1 0.000004058 -0.000003798 0.000105143 + 112 1 0.000049668 -0.000017264 0.000009147 + 113 6 -0.001868076 0.000760492 -0.001097887 + 114 1 -0.001963415 0.000692345 -0.001070161 + 115 16 -0.000928367 -0.000981391 -0.000332312 + 116 6 0.003869421 0.009709774 0.003711373 + 117 1 -0.000836337 -0.001094093 -0.011698582 + 118 8 -0.010539735 -0.016169379 0.002134618 + 119 6 -0.034958524 -0.064409696 -0.031897901 + 120 1 0.013752995 0.019040414 -0.008048947 + 121 6 0.035859823 0.039650386 0.026458532 + 122 6 0.002996971 0.005143952 0.008935904 + 123 1 -0.001030464 -0.001346711 0.000869155 + 124 1 -0.000146630 -0.002391522 -0.001400227 + 125 1 -0.002529196 -0.000952743 0.001122276 + 126 6 -0.087556481 -0.017531780 -0.019607489 + 127 1 0.011388533 -0.019345775 -0.011036374 + 128 1 0.004325145 -0.007142652 -0.003835093 + 129 1 -0.001201942 -0.002359802 0.000776041 + 130 1 -0.004609126 -0.001305011 0.013007556 + 131 6 -0.000619829 -0.000619675 -0.004988851 + 132 6 -0.000269978 -0.000893188 -0.002568058 + 133 1 -0.000541385 0.000419620 0.000657991 + 134 1 -0.000099859 0.000165533 0.000308971 + 135 6 0.000078868 0.000659624 -0.000009156 + 136 6 -0.000611217 0.000124734 0.000022191 + 137 1 0.000446760 -0.000231129 -0.000282734 + 138 1 0.000019328 0.000078556 0.000156033 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.087556481 RMS 0.008295481 + Leave Link 716 at Thu Oct 7 03:27:51 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.100969998 RMS 0.010939131 + Search for a local minimum. + Step number 11 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10912D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 8 11 10 + DE= 2.86D-03 DEPred=-1.49D-02 R=-1.92D-01 + Trust test=-1.92D-01 RLast= 3.74D-01 DXMaxT set to 1.06D-01 + ITU= -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00112 0.00229 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00314 0.00323 0.00339 0.00368 0.00389 + Eigenvalues --- 0.00417 0.00462 0.00495 0.00604 0.00644 + Eigenvalues --- 0.00697 0.00773 0.00856 0.00887 0.00972 + Eigenvalues --- 0.00989 0.01034 0.01080 0.01122 0.01166 + Eigenvalues --- 0.01243 0.01269 0.01406 0.01408 0.01448 + Eigenvalues --- 0.01496 0.01607 0.01665 0.01681 0.01701 + Eigenvalues --- 0.01746 0.01767 0.01770 0.01782 0.01790 + Eigenvalues --- 0.01794 0.01803 0.01804 0.01820 0.01844 + Eigenvalues --- 0.01915 0.01955 0.01979 0.01988 0.02001 + Eigenvalues --- 0.02003 0.02012 0.02013 0.02026 0.02036 + Eigenvalues --- 0.02065 0.02066 0.02076 0.02102 0.02113 + Eigenvalues --- 0.02116 0.02120 0.02124 0.02128 0.02135 + Eigenvalues --- 0.02137 0.02144 0.02149 0.02154 0.02156 + Eigenvalues --- 0.02161 0.02164 0.02171 0.02177 0.02178 + Eigenvalues --- 0.02185 0.02215 0.02221 0.02250 0.02253 + Eigenvalues --- 0.02264 0.02273 0.02307 0.02311 0.02610 + Eigenvalues --- 0.02737 0.03011 0.03100 0.03219 0.03429 + Eigenvalues --- 0.03543 0.03713 0.03969 0.04064 0.04120 + Eigenvalues --- 0.04273 0.04311 0.04393 0.04545 0.04642 + Eigenvalues --- 0.04654 0.04749 0.04785 0.04834 0.04877 + Eigenvalues --- 0.04963 0.05030 0.05148 0.05179 0.05210 + Eigenvalues --- 0.05246 0.05263 0.05313 0.05337 0.05370 + Eigenvalues --- 0.05416 0.05436 0.05491 0.05564 0.05599 + Eigenvalues --- 0.05636 0.05659 0.05672 0.05686 0.05702 + Eigenvalues --- 0.05729 0.05771 0.05791 0.05801 0.05890 + Eigenvalues --- 0.05983 0.06051 0.06074 0.06128 0.06254 + Eigenvalues --- 0.06426 0.06647 0.06807 0.06888 0.06959 + Eigenvalues --- 0.06966 0.07178 0.07576 0.07597 0.07744 + Eigenvalues --- 0.07863 0.07922 0.07929 0.08229 0.08460 + Eigenvalues --- 0.08607 0.08836 0.08912 0.09051 0.09736 + Eigenvalues --- 0.10274 0.10542 0.10762 0.11091 0.11230 + Eigenvalues --- 0.11728 0.11860 0.11970 0.11987 0.12400 + Eigenvalues --- 0.13409 0.13546 0.14008 0.14511 0.14719 + Eigenvalues --- 0.14839 0.15448 0.15655 0.15729 0.15888 + Eigenvalues --- 0.15954 0.15982 0.15984 0.15986 0.15989 + Eigenvalues --- 0.15991 0.15993 0.15993 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16022 + Eigenvalues --- 0.16562 0.16886 0.17577 0.17693 0.18375 + Eigenvalues --- 0.19431 0.19775 0.20154 0.20260 0.21167 + Eigenvalues --- 0.21358 0.21557 0.21919 0.21997 0.22000 + Eigenvalues --- 0.22003 0.22261 0.22287 0.22577 0.22661 + Eigenvalues --- 0.22678 0.22973 0.23205 0.23432 0.23500 + Eigenvalues --- 0.23684 0.23829 0.24188 0.24335 0.24420 + Eigenvalues --- 0.24509 0.24594 0.24707 0.24727 0.24748 + Eigenvalues --- 0.24801 0.24897 0.24911 0.24984 0.24991 + Eigenvalues --- 0.24997 0.24999 0.25287 0.25556 0.26495 + Eigenvalues --- 0.26597 0.27411 0.27577 0.28206 0.28438 + Eigenvalues --- 0.28566 0.28654 0.28766 0.29030 0.29214 + Eigenvalues --- 0.29337 0.29374 0.29448 0.29456 0.29802 + Eigenvalues --- 0.30825 0.31128 0.31723 0.32734 0.33100 + Eigenvalues --- 0.33521 0.33528 0.33605 0.33663 0.33683 + Eigenvalues --- 0.33740 0.33846 0.33853 0.33876 0.33881 + Eigenvalues --- 0.33895 0.33909 0.33925 0.33928 0.33930 + Eigenvalues --- 0.33949 0.33953 0.34005 0.34008 0.34012 + Eigenvalues --- 0.34021 0.34027 0.34054 0.34068 0.34070 + Eigenvalues --- 0.34096 0.34104 0.34108 0.34118 0.34134 + Eigenvalues --- 0.34141 0.34151 0.34153 0.34207 0.34209 + Eigenvalues --- 0.34212 0.34242 0.34252 0.34345 0.34391 + Eigenvalues --- 0.34476 0.34555 0.34574 0.34633 0.34689 + Eigenvalues --- 0.34794 0.34858 0.34885 0.34894 0.34900 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35005 0.35008 + Eigenvalues --- 0.35015 0.35023 0.35025 0.35032 0.35057 + Eigenvalues --- 0.35091 0.35118 0.35149 0.35181 0.35215 + Eigenvalues --- 0.35421 0.35484 0.35524 0.35565 0.35590 + Eigenvalues --- 0.36139 0.36403 0.36591 0.36646 0.36750 + Eigenvalues --- 0.37162 0.38780 0.38831 0.39189 0.39634 + Eigenvalues --- 0.39764 0.39919 0.40288 0.40381 0.40885 + Eigenvalues --- 0.40896 0.41003 0.41829 0.41964 0.42044 + Eigenvalues --- 0.42093 0.42316 0.42564 0.42764 0.42784 + Eigenvalues --- 0.42964 0.43031 0.44257 0.44624 0.44714 + Eigenvalues --- 0.46088 0.46531 0.46839 0.46954 0.47568 + Eigenvalues --- 0.47830 0.47841 0.48051 0.48364 0.49031 + Eigenvalues --- 0.49097 0.49137 0.49504 0.49665 0.53537 + Eigenvalues --- 0.53653 0.54317 0.57189 0.58300 0.81381 + Eigenvalues --- 0.95234 1.41992 3.84851 13.94060 31.41508 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.12687538D-02 EMin= 1.12135299D-03 + Quartic linear search produced a step of -0.48367. + Maximum step size ( 0.106) exceeded in Quadratic search. + -- Step size scaled by 0.246 + Iteration 1 RMS(Cart)= 0.13650195 RMS(Int)= 0.00396712 + Iteration 2 RMS(Cart)= 0.10506975 RMS(Int)= 0.00134196 + Iteration 3 RMS(Cart)= 0.00316091 RMS(Int)= 0.00005038 + Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00005037 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005037 + Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000730 + Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000814 + Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000899 + Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000948 + Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000973 + ITry= 1 IFail=0 DXMaxC= 1.77D+00 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63344 0.00312 -0.00010 0.00113 0.00103 2.63448 + R2 2.63904 0.00135 0.00024 0.00022 0.00046 2.63950 + R3 2.05749 -0.00019 -0.00003 -0.00005 -0.00008 2.05741 + R4 2.63497 -0.00091 -0.00018 -0.00029 -0.00047 2.63450 + R5 2.05658 -0.00022 0.00007 -0.00013 -0.00006 2.05652 + R6 2.63482 0.00495 0.00038 0.00146 0.00184 2.63665 + R7 2.59273 0.00638 0.00273 0.00076 0.00349 2.59622 + R8 2.62926 0.00317 -0.00057 0.00124 0.00067 2.62993 + R9 2.86032 -0.00461 -0.00104 -0.00216 -0.00321 2.85711 + R10 2.64129 -0.00318 -0.00028 -0.00033 -0.00061 2.64067 + R11 2.04760 0.00080 -0.00027 0.00095 0.00067 2.04827 + R12 2.05458 0.00045 -0.00090 0.00101 0.00011 2.05469 + R13 2.73086 -0.00014 -0.00073 0.00098 0.00023 2.73109 + R14 2.07001 0.00008 -0.00062 0.00051 -0.00012 2.06990 + R15 2.06134 0.00074 0.00006 0.00012 0.00019 2.06153 + R16 2.87723 0.00148 -0.01288 0.00593 -0.00693 2.87030 + R17 4.64224 0.01780 0.02239 0.02678 0.04943 4.69168 + R18 3.96843 0.01744 0.00000 0.00000 -0.00002 3.96842 + R19 4.44795 0.04429 0.03594 0.03474 0.07084 4.51879 + R20 3.96842 0.01381 0.00000 0.00000 0.00000 3.96843 + R21 2.56531 -0.00620 0.00141 -0.00184 -0.00043 2.56487 + R22 2.57409 -0.00044 0.00169 -0.00325 -0.00156 2.57253 + R23 3.19973 0.00023 -0.00085 -0.00005 -0.00090 3.19883 + R24 1.91122 0.00353 -0.00064 0.00072 0.00008 1.91130 + R25 2.74095 -0.00015 0.00254 -0.00426 -0.00172 2.73923 + R26 1.91487 0.00073 -0.00357 0.00284 -0.00073 1.91413 + R27 2.77248 -0.00143 0.00440 -0.00360 0.00080 2.77328 + R28 2.91263 0.00206 0.00075 -0.00023 0.00055 2.91318 + R29 2.05987 0.00110 0.00005 0.00042 0.00048 2.06034 + R30 2.91613 0.00256 0.00851 -0.00786 0.00069 2.91681 + R31 2.88046 -0.00079 -0.00079 0.00077 -0.00003 2.88043 + R32 2.08435 -0.00288 0.00021 -0.00110 -0.00089 2.08346 + R33 2.07539 -0.00030 0.00003 -0.00009 -0.00007 2.07533 + R34 2.88343 -0.00251 -0.00119 0.00078 -0.00045 2.88299 + R35 2.07275 0.00025 -0.00006 0.00013 0.00006 2.07282 + R36 2.07146 0.00006 0.00011 -0.00016 -0.00005 2.07141 + R37 2.91284 0.00027 0.00037 -0.00026 0.00012 2.91296 + R38 2.89060 -0.00465 -0.00415 0.00278 -0.00140 2.88921 + R39 2.07452 -0.00009 -0.00001 -0.00002 -0.00003 2.07449 + R40 2.08008 0.00002 -0.00009 0.00008 -0.00001 2.08007 + R41 2.07415 0.00001 -0.00006 0.00006 0.00000 2.07415 + R42 2.08145 0.00005 0.00001 0.00003 0.00003 2.08148 + R43 2.06271 0.00054 0.00080 -0.00120 -0.00040 2.06231 + R44 2.90776 0.00893 0.00651 -0.00109 0.00542 2.91318 + R45 2.96284 -0.00098 -0.00103 0.00016 -0.00087 2.96197 + R46 2.35539 0.00638 0.00319 -0.00393 -0.00074 2.35465 + R47 2.54241 0.00093 -0.00176 -0.00126 -0.00302 2.53939 + R48 2.90351 -0.00022 -0.00016 0.00006 -0.00009 2.90341 + R49 2.90226 -0.00151 -0.00154 0.00271 0.00116 2.90342 + R50 2.90834 0.00006 -0.00029 0.00040 0.00011 2.90844 + R51 2.07169 0.00021 0.00019 -0.00025 -0.00006 2.07163 + R52 2.07418 0.00020 0.00021 -0.00038 -0.00018 2.07400 + R53 2.07311 0.00002 -0.00002 0.00005 0.00003 2.07314 + R54 2.07037 -0.00211 -0.00161 0.00298 0.00137 2.07174 + R55 2.06616 0.00066 -0.00003 0.00028 0.00024 2.06641 + R56 2.07526 -0.00005 0.00005 -0.00014 -0.00009 2.07516 + R57 2.07436 0.00016 0.00002 0.00000 0.00002 2.07438 + R58 2.07276 -0.00018 0.00006 -0.00004 0.00001 2.07277 + R59 2.07382 0.00005 -0.00003 0.00005 0.00002 2.07384 + R60 2.95996 0.01695 0.01311 0.00325 0.01636 2.97632 + R61 2.94018 -0.00044 0.00074 -0.00069 0.00007 2.94025 + R62 2.83663 0.00576 0.00292 -0.00572 -0.00278 2.83384 + R63 2.89491 -0.00013 -0.00002 -0.00006 -0.00008 2.89483 + R64 2.89147 0.00092 -0.00290 0.00213 -0.00077 2.89070 + R65 2.87710 -0.00272 -0.00034 0.00136 0.00100 2.87809 + R66 2.07631 0.00006 0.00015 -0.00024 -0.00008 2.07623 + R67 2.06289 0.00060 0.00049 -0.00052 -0.00003 2.06285 + R68 2.79201 0.00142 -0.00126 0.00097 -0.00030 2.79171 + R69 2.88308 -0.00125 -0.00060 0.00155 0.00094 2.88402 + R70 2.07542 -0.00009 0.00004 -0.00001 0.00002 2.07544 + R71 2.06730 0.00005 -0.00002 0.00003 0.00001 2.06731 + R72 2.06998 -0.00001 0.00002 -0.00003 -0.00001 2.06997 + R73 2.07223 0.00006 -0.00003 0.00006 0.00003 2.07226 + R74 2.06730 0.00012 0.00008 0.00013 0.00021 2.06752 + R75 2.07044 0.00016 0.00003 -0.00003 0.00000 2.07044 + R76 2.07188 -0.00010 0.00007 -0.00012 -0.00005 2.07183 + R77 2.60238 0.00078 -0.00063 0.00061 -0.00002 2.60236 + R78 2.68762 0.00081 -0.00144 0.00140 -0.00005 2.68757 + R79 2.68773 0.00063 -0.00292 0.00165 -0.00128 2.68645 + R80 2.05102 0.00110 -0.00014 0.00038 0.00024 2.05126 + R81 2.59336 -0.00121 0.00040 -0.00003 0.00036 2.59373 + R82 2.05337 -0.00003 -0.00010 0.00021 0.00010 2.05348 + R83 2.70289 0.00113 -0.00201 0.00155 -0.00045 2.70244 + R84 2.68588 -0.00029 0.00017 -0.00024 -0.00007 2.68581 + R85 2.68222 -0.00054 0.00174 -0.00138 0.00037 2.68259 + R86 2.05748 -0.00012 -0.00065 0.00045 -0.00020 2.05729 + R87 2.68214 0.00038 -0.00096 0.00103 0.00008 2.68222 + R88 2.60991 -0.01462 -0.00111 -0.00138 -0.00250 2.60742 + R89 2.65369 -0.00678 0.00033 -0.00123 -0.00089 2.65280 + R90 2.78042 -0.01384 -0.00154 -0.00085 -0.00240 2.77803 + R91 2.63916 -0.00535 -0.00036 -0.00106 -0.00142 2.63774 + R92 2.79031 0.00737 -0.00003 0.00000 -0.00003 2.79028 + R93 2.59283 0.00917 -0.00029 0.00125 0.00096 2.59380 + R94 2.82355 -0.00043 -0.00008 -0.00002 -0.00010 2.82345 + R95 2.69328 0.01007 -0.00020 0.00112 0.00092 2.69420 + R96 2.76859 -0.00185 -0.00056 -0.00010 -0.00067 2.76793 + R97 2.04733 0.00007 -0.00002 0.00004 0.00002 2.04734 + R98 2.06967 -0.00011 -0.00002 -0.00003 -0.00006 2.06962 + R99 2.07146 -0.00011 0.00014 -0.00018 -0.00004 2.07142 + R100 2.07077 0.00118 -0.00001 0.00054 0.00053 2.07130 + R101 2.55539 0.00005 0.00122 -0.00113 0.00009 2.55549 + R102 2.30592 0.00038 -0.00019 0.00011 -0.00008 2.30584 + R103 2.72692 -0.00072 0.00080 -0.00103 -0.00024 2.72668 + R104 2.07473 0.00002 -0.00015 0.00016 0.00002 2.07475 + R105 2.07166 0.00006 -0.00012 0.00007 -0.00005 2.07161 + R106 2.85820 -0.00008 0.00048 -0.00044 0.00004 2.85824 + R107 2.07320 -0.00006 -0.00009 0.00009 0.00000 2.07321 + R108 2.06999 0.00075 -0.00123 0.00112 -0.00010 2.06988 + R109 2.07221 0.00004 -0.00003 0.00008 0.00004 2.07225 + R110 2.60879 0.00118 -0.00119 0.00083 -0.00036 2.60842 + R111 2.68721 0.00230 0.00024 -0.00011 0.00013 2.68734 + R112 2.67153 0.00872 -0.00237 0.00171 -0.00066 2.67087 + R113 2.04861 -0.00260 -0.00226 0.00210 -0.00015 2.04846 + R114 2.59905 -0.00428 0.00162 -0.00125 0.00037 2.59942 + R115 2.05594 0.00003 0.00006 -0.00003 0.00003 2.05597 + R116 2.68536 -0.00158 0.00085 -0.00083 0.00003 2.68538 + R117 2.70481 0.00029 -0.00020 0.00011 -0.00009 2.70471 + R118 2.68671 -0.00559 0.00230 -0.00172 0.00058 2.68729 + R119 2.05834 0.00011 0.00007 -0.00002 0.00005 2.05839 + R120 2.59887 -0.00058 -0.00071 0.00033 -0.00038 2.59849 + R121 2.05309 -0.00595 -0.00002 -0.00029 -0.00031 2.05278 + R122 2.68373 0.00029 0.00014 0.00006 0.00020 2.68393 + R123 2.67872 -0.00253 0.00078 -0.00060 0.00018 2.67890 + R124 2.05684 -0.00026 -0.00005 -0.00001 -0.00005 2.05679 + R125 2.60319 -0.00171 0.00042 -0.00037 0.00005 2.60323 + R126 2.05875 0.00008 0.00005 -0.00001 0.00004 2.05879 + R127 2.05750 0.00002 0.00005 -0.00003 0.00002 2.05752 + R128 2.07045 -0.00156 -0.00005 -0.00039 -0.00044 2.07001 + R129 2.09137 -0.00394 0.00078 -0.00143 -0.00065 2.09072 + R130 2.67766 -0.00855 0.01361 -0.00649 0.00712 2.68478 + R131 3.02356 0.00359 0.00000 0.00000 0.00000 3.02356 + R132 1.89197 0.00561 0.00086 -0.00403 -0.00317 1.88880 + R133 1.98243 0.02179 0.00564 0.00538 0.01101 1.99345 + R134 2.87033 -0.00245 0.01462 -0.00238 0.01198 2.88231 + R135 2.82142 0.00822 0.00372 0.00278 0.00650 2.82792 + R136 2.83629 -0.00281 -0.00028 0.00204 0.00156 2.83786 + R137 2.07639 -0.00026 -0.00007 -0.00033 -0.00040 2.07600 + R138 2.07239 0.00111 0.00037 0.00014 0.00051 2.07290 + R139 2.06131 -0.00063 -0.00041 0.00005 -0.00036 2.06095 + R140 2.13825 -0.01319 -0.00038 -0.00447 -0.00485 2.13340 + R141 2.05724 -0.00747 -0.00339 -0.00137 -0.00476 2.05248 + R142 2.06994 -0.00028 0.00007 0.00042 0.00049 2.07043 + R143 2.59887 -0.00004 -0.00079 0.00070 -0.00009 2.59877 + R144 2.05276 0.00065 -0.00317 0.00300 -0.00017 2.05259 + R145 2.05590 0.00005 -0.00063 0.00042 -0.00021 2.05569 + R146 2.67463 0.00020 -0.00080 0.00085 0.00006 2.67469 + R147 2.60172 0.00096 -0.00098 0.00058 -0.00040 2.60132 + R148 2.05687 0.00049 -0.00018 0.00032 0.00014 2.05701 + R149 2.05695 -0.00005 -0.00004 0.00004 0.00000 2.05695 + A1 2.09141 0.00201 -0.00012 0.00108 0.00096 2.09237 + A2 2.09062 -0.00093 -0.00003 -0.00037 -0.00040 2.09022 + A3 2.10105 -0.00108 0.00015 -0.00072 -0.00057 2.10048 + A4 2.07849 -0.00059 -0.00111 0.00016 -0.00095 2.07754 + A5 2.12719 0.00024 0.00031 0.00000 0.00031 2.12750 + A6 2.07750 0.00035 0.00081 -0.00016 0.00065 2.07815 + A7 2.12720 -0.00242 0.00140 -0.00159 -0.00019 2.12701 + A8 2.09511 0.00173 -0.00071 0.00047 -0.00024 2.09487 + A9 2.06045 0.00073 -0.00069 0.00110 0.00041 2.06086 + A10 2.06616 0.00222 -0.00061 0.00149 0.00088 2.06704 + A11 2.05668 -0.00165 -0.00090 -0.00067 -0.00158 2.05510 + A12 2.15728 -0.00060 0.00153 -0.00081 0.00073 2.15801 + A13 2.10530 -0.00109 -0.00042 -0.00056 -0.00099 2.10431 + A14 2.07355 0.00145 0.00001 0.00056 0.00057 2.07412 + A15 2.10427 -0.00035 0.00043 0.00000 0.00043 2.10470 + A16 2.09750 -0.00011 0.00088 -0.00059 0.00029 2.09778 + A17 2.09373 0.00069 -0.00097 0.00071 -0.00026 2.09346 + A18 2.09194 -0.00057 0.00009 -0.00012 -0.00002 2.09192 + A19 1.92013 0.00452 -0.00070 0.00158 0.00083 1.92096 + A20 1.85574 0.00391 0.00088 0.00193 0.00279 1.85853 + A21 1.82592 0.00256 0.00088 0.00270 0.00358 1.82950 + A22 1.97617 -0.00503 0.00442 -0.00231 0.00214 1.97831 + A23 1.93603 -0.00256 -0.00004 -0.00364 -0.00367 1.93236 + A24 1.89769 -0.00218 -0.00110 -0.00088 -0.00197 1.89573 + A25 1.96885 0.00340 -0.00466 0.00215 -0.00254 1.96632 + A26 1.23280 -0.01221 -0.00456 -0.01195 -0.01669 1.21612 + A27 1.97761 0.00985 0.00145 0.00226 0.00373 1.98134 + A28 2.14642 -0.00411 -0.00191 0.00085 -0.00105 2.14537 + A29 2.15915 -0.00573 0.00041 -0.00311 -0.00269 2.15646 + A30 2.02213 0.01231 0.00356 0.00285 0.00641 2.02854 + A31 2.18353 -0.00254 -0.00633 -0.00275 -0.00908 2.17445 + A32 2.04557 -0.01038 0.00298 -0.00175 0.00122 2.04679 + A33 1.96576 0.00673 0.00846 -0.00187 0.00659 1.97235 + A34 2.23081 -0.05167 -0.00579 -0.00478 -0.01057 2.22025 + A35 1.95131 0.03845 -0.00351 0.00636 0.00285 1.95416 + A36 1.86909 0.02752 -0.01638 0.01598 -0.00030 1.86879 + A37 1.89486 -0.01290 -0.00874 0.00039 -0.00826 1.88660 + A38 1.91233 -0.01811 0.03233 -0.02092 0.01129 1.92362 + A39 1.90685 -0.00686 0.00244 -0.00351 -0.00088 1.90597 + A40 1.95047 -0.00454 -0.00173 0.00196 0.00015 1.95062 + A41 1.92854 0.01480 -0.00851 0.00629 -0.00226 1.92629 + A42 1.99564 0.00194 0.00239 -0.00199 0.00046 1.99610 + A43 1.89589 0.00151 -0.00227 0.00197 -0.00029 1.89561 + A44 1.87953 -0.00205 0.00075 -0.00022 0.00049 1.88002 + A45 1.88542 -0.00135 0.00346 -0.00244 0.00101 1.88643 + A46 1.95137 -0.00055 -0.00548 0.00302 -0.00249 1.94888 + A47 1.84989 0.00051 0.00109 -0.00019 0.00090 1.85079 + A48 1.94617 -0.00284 -0.00256 0.00120 -0.00137 1.94480 + A49 1.89397 0.00225 0.00145 -0.00037 0.00110 1.89507 + A50 1.97880 0.00084 0.00149 -0.00107 0.00043 1.97922 + A51 1.84905 0.00015 0.00051 -0.00023 0.00028 1.84933 + A52 1.88325 0.00090 -0.00158 0.00066 -0.00093 1.88232 + A53 1.90799 -0.00136 0.00066 -0.00017 0.00050 1.90849 + A54 1.91109 -0.00283 0.00331 -0.00234 0.00097 1.91206 + A55 1.91074 0.00153 0.00010 0.00010 0.00022 1.91096 + A56 1.92567 0.00016 -0.00188 0.00109 -0.00081 1.92486 + A57 1.93488 -0.00083 0.00140 -0.00029 0.00110 1.93598 + A58 1.91949 0.00247 -0.00289 0.00155 -0.00133 1.91815 + A59 1.86160 -0.00040 -0.00017 -0.00002 -0.00019 1.86141 + A60 1.91841 0.00317 -0.00158 0.00106 -0.00051 1.91790 + A61 1.91202 -0.00023 0.00066 -0.00041 0.00027 1.91228 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5.202396 -4.026888 -1.013337 + 95 8 0 4.821923 -2.153046 3.222563 + 96 6 0 3.230119 -0.488764 -0.564126 + 97 6 0 2.158218 -1.354909 -0.486015 + 98 6 0 3.993131 -0.440508 -1.763209 + 99 6 0 1.841351 -2.243098 -1.538776 + 100 1 0 1.558249 -1.386255 0.416262 + 101 6 0 3.686625 -1.262622 -2.822612 + 102 1 0 4.848655 0.228622 -1.826620 + 103 6 0 0.801332 -3.203637 -1.415936 + 104 6 0 2.618903 -2.198198 -2.739584 + 105 1 0 4.283918 -1.225563 -3.732744 + 106 6 0 0.529593 -4.070639 -2.448049 + 107 1 0 0.239568 -3.254605 -0.487582 + 108 6 0 2.304176 -3.100919 -3.789927 + 109 6 0 1.282143 -4.013623 -3.648066 + 110 1 0 -0.266417 -4.805602 -2.343988 + 111 1 0 2.890271 -3.066931 -4.707679 + 112 1 0 1.052800 -4.702830 -4.459153 + 113 6 0 3.411126 2.521001 -0.277009 + 114 1 0 3.051284 1.910745 -1.112476 + 115 16 0 0.406061 2.883974 2.506548 + 116 6 0 -1.650977 -0.696819 -2.189491 + 117 1 0 -1.005269 -1.316685 -2.839773 + 118 8 0 -0.963709 -0.408568 -0.979932 + 119 6 0 -1.824697 0.705013 -2.940948 + 120 1 0 -1.860892 1.282922 -2.059191 + 121 6 0 -0.575242 0.980433 -3.771252 + 122 6 0 -0.655726 0.457391 -5.171029 + 123 1 0 -0.435022 1.267740 -5.879182 + 124 1 0 0.150565 -0.276103 -5.294073 + 125 1 0 -1.617593 0.006707 -5.418261 + 126 6 0 0.815442 1.439715 -3.439208 + 127 1 0 1.600661 1.054649 -4.153126 + 128 1 0 1.038745 2.497967 -3.538729 + 129 1 0 1.122853 1.099657 -2.444092 + 130 1 0 -1.599278 -0.092519 -0.276238 + 131 6 0 0.859594 -4.062455 1.696161 + 132 6 0 0.534130 -5.325396 1.259969 + 133 1 0 1.893712 -3.730322 1.705290 + 134 1 0 1.314084 -6.005279 0.924119 + 135 6 0 -1.815512 -4.899121 1.664160 + 136 6 0 -0.817098 -5.746185 1.239231 + 137 1 0 -2.854512 -5.223286 1.647467 + 138 1 0 -1.064420 -6.745662 0.886111 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0379569 0.0334939 0.0304104 + Leave Link 202 at Thu Oct 7 03:27:55 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13197.7451024408 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3959559400 Hartrees. + Nuclear repulsion after empirical dispersion term = 13197.3491465008 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7656 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.88D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 691 + GePol: Fraction of low-weight points (<1% of avg) = 9.03% + GePol: Cavity surface area = 925.510 Ang**2 + GePol: Cavity volume = 1301.350 Ang**3 + Leave Link 301 at Thu Oct 7 03:27:55 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1264 1258 1258 1258 1264 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 03:28:03 2021, MaxMem= 4294967296 cpu: 122.5 elap: 7.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 03:28:04 2021, MaxMem= 4294967296 cpu: 6.8 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997559 0.061075 -0.024087 0.023797 Ang= 8.01 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999300 0.021120 -0.016281 0.026246 Ang= 4.29 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 5.16D-01 + Max alpha theta= 9.628 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 03:28:11 2021, MaxMem= 4294967296 cpu: 109.7 elap: 6.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 175843008. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-14 for 4289. + Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 5335 2857. + Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-14 for 4289. + Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 5661 1409. + E= -3705.07207082571 + DIIS: error= 3.50D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.07207082571 IErMin= 1 ErrMin= 3.50D-03 + ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 3.26D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.129 Goal= None Shift= 0.000 + GapD= 79.129 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.17D-04 MaxDP=1.36D-02 OVMax= 2.18D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.17D-04 CP: 1.00D+00 + E= -3705.12428854705 Delta-E= -0.052217721339 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.12428854705 IErMin= 2 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-04 BMatP= 3.26D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 + Coeff-Com: -0.378D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.376D-01 0.104D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=6.34D-05 MaxDP=7.58D-03 DE=-5.22D-02 OVMax= 8.16D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.29D-05 CP: 1.00D+00 1.02D+00 + E= -3705.12378549805 Delta-E= 0.000503049003 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.12428854705 IErMin= 2 ErrMin= 5.71D-04 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 6.60D-04 + IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 + Coeff-Com: -0.411D-01 0.657D+00 0.384D+00 + Coeff-En: 0.000D+00 0.622D+00 0.378D+00 + Coeff: -0.977D-02 0.631D+00 0.379D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.90D-05 MaxDP=5.60D-03 DE= 5.03D-04 OVMax= 6.38D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.70D-05 CP: 1.00D+00 1.04D+00 4.51D-01 + E= -3705.12516807543 Delta-E= -0.001382577386 Rises=F Damp=F + DIIS: error= 7.07D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.12516807543 IErMin= 4 ErrMin= 7.07D-05 + ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 6.60D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-01 0.168D+00 0.159D+00 0.687D+00 + Coeff: -0.134D-01 0.168D+00 0.159D+00 0.687D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=7.13D-06 MaxDP=6.28D-04 DE=-1.38D-03 OVMax= 1.53D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.81D-06 CP: 1.00D+00 1.04D+00 5.04D-01 8.66D-01 + E= -3705.12518846504 Delta-E= -0.000020389609 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.12518846504 IErMin= 5 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-06 BMatP= 2.65D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-02 0.754D-02 0.412D-01 0.419D+00 0.535D+00 + Coeff: -0.221D-02 0.754D-02 0.412D-01 0.419D+00 0.535D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.23D-06 MaxDP=3.08D-04 DE=-2.04D-05 OVMax= 7.33D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.25D-06 CP: 1.00D+00 1.05D+00 4.96D-01 9.31D-01 6.66D-01 + E= -3705.12519558663 Delta-E= -0.000007121584 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.12519558663 IErMin= 6 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 7.70D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-03-0.154D-01 0.503D-02 0.158D+00 0.308D+00 0.544D+00 + Coeff: 0.286D-03-0.154D-01 0.503D-02 0.158D+00 0.308D+00 0.544D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=1.02D-04 DE=-7.12D-06 OVMax= 2.09D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.53D-07 CP: 1.00D+00 1.04D+00 5.01D-01 9.44D-01 6.98D-01 + CP: 6.02D-01 + E= -3705.12519630478 Delta-E= -0.000000718152 Rises=F Damp=F + DIIS: error= 3.71D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.12519630478 IErMin= 7 ErrMin= 3.71D-06 + ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 7.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-03-0.946D-02-0.826D-03 0.509D-01 0.125D+00 0.301D+00 + Coeff-Com: 0.533D+00 + Coeff: 0.358D-03-0.946D-02-0.826D-03 0.509D-01 0.125D+00 0.301D+00 + Coeff: 0.533D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=2.68D-05 DE=-7.18D-07 OVMax= 4.82D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.93D-07 CP: 1.00D+00 1.04D+00 5.02D-01 9.45D-01 7.00D-01 + CP: 6.39D-01 6.56D-01 + E= -3705.12519636650 Delta-E= -0.000000061726 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.12519636650 IErMin= 8 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 6.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-03-0.387D-02-0.935D-03 0.138D-01 0.409D-01 0.116D+00 + Coeff-Com: 0.297D+00 0.537D+00 + Coeff: 0.173D-03-0.387D-02-0.935D-03 0.138D-01 0.409D-01 0.116D+00 + Coeff: 0.297D+00 0.537D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=1.46D-05 DE=-6.17D-08 OVMax= 2.57D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.47D-08 CP: 1.00D+00 1.04D+00 5.02D-01 9.45D-01 7.02D-01 + CP: 6.41D-01 7.10D-01 6.69D-01 + E= -3705.12519637076 Delta-E= -0.000000004253 Rises=F Damp=F + DIIS: error= 7.08D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.12519637076 IErMin= 9 ErrMin= 7.08D-07 + ErrMax= 7.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 7.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D-04-0.752D-03-0.454D-03-0.458D-03 0.344D-02 0.197D-01 + Coeff-Com: 0.944D-01 0.342D+00 0.543D+00 + Coeff: 0.456D-04-0.752D-03-0.454D-03-0.458D-03 0.344D-02 0.197D-01 + Coeff: 0.944D-01 0.342D+00 0.543D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=3.87D-08 MaxDP=6.95D-06 DE=-4.25D-09 OVMax= 1.15D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.74D-08 CP: 1.00D+00 1.04D+00 5.02D-01 9.45D-01 7.03D-01 + CP: 6.42D-01 7.15D-01 7.52D-01 7.14D-01 + E= -3705.12519637196 Delta-E= -0.000000001208 Rises=F Damp=F + DIIS: error= 2.21D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.12519637196 IErMin=10 ErrMin= 2.21D-07 + ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D-05 0.674D-04-0.136D-03-0.193D-02-0.323D-02-0.371D-02 + Coeff-Com: 0.150D-01 0.125D+00 0.314D+00 0.555D+00 + Coeff: 0.411D-05 0.674D-04-0.136D-03-0.193D-02-0.323D-02-0.371D-02 + Coeff: 0.150D-01 0.125D+00 0.314D+00 0.555D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=2.21D-06 DE=-1.21D-09 OVMax= 3.28D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.18D-09 CP: 1.00D+00 1.04D+00 5.02D-01 9.45D-01 7.03D-01 + CP: 6.43D-01 7.19D-01 7.71D-01 7.52D-01 6.56D-01 + E= -3705.12519637276 Delta-E= -0.000000000800 Rises=F Damp=F + DIIS: error= 7.93D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.12519637276 IErMin=11 ErrMin= 7.93D-08 + ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D-05 0.115D-03-0.403D-04-0.113D-02-0.228D-02-0.405D-02 + Coeff-Com: 0.258D-03 0.430D-01 0.137D+00 0.334D+00 0.494D+00 + Coeff: -0.190D-05 0.115D-03-0.403D-04-0.113D-02-0.228D-02-0.405D-02 + Coeff: 0.258D-03 0.430D-01 0.137D+00 0.334D+00 0.494D+00 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=5.00D-09 MaxDP=8.31D-07 DE=-8.00D-10 OVMax= 8.86D-07 + + Error on total polarization charges = 0.01455 + SCF Done: E(RB3LYP) = -3705.12519637 A.U. after 11 cycles + NFock= 11 Conv=0.50D-08 -V/T= 2.0041 + KE= 3.690066435725D+03 PE=-3.505757899242D+04 EE= 1.446503821382D+04 + Leave Link 502 at Thu Oct 7 03:50:37 2021, MaxMem= 4294967296 cpu: 21225.5 elap: 1346.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 234 + Leave Link 701 at Thu Oct 7 03:50:59 2021, MaxMem= 4294967296 cpu: 350.4 elap: 22.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 03:50:59 2021, MaxMem= 4294967296 cpu: 0.2 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 03:54:47 2021, MaxMem= 4294967296 cpu: 3647.3 elap: 228.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.56888407D+00 1.80305701D+00-1.45305418D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000147832 0.000122911 -0.000735254 + 2 6 -0.000978241 0.000364433 0.002025628 + 3 6 0.001275373 -0.002227530 0.001720064 + 4 6 -0.004590649 0.000224785 -0.002847351 + 5 6 -0.000426875 -0.002967670 -0.002772071 + 6 6 -0.001172172 0.001295029 -0.000221060 + 7 1 -0.000068390 0.000134426 -0.000063507 + 8 1 -0.000186954 -0.000143621 -0.000179300 + 9 1 -0.000068335 0.000249810 -0.001492394 + 10 1 -0.000100684 -0.000026913 -0.000899711 + 11 8 0.001069429 0.001925003 0.000684367 + 12 6 0.000794294 0.001939386 0.007547816 + 13 1 -0.000364309 0.003851505 0.002580371 + 14 1 0.002933082 0.003046017 -0.000824858 + 15 17 0.050324146 0.042067300 0.034367476 + 16 6 -0.001377787 0.003242963 -0.000785825 + 17 7 -0.001655297 0.004848826 -0.001578428 + 18 1 0.000792492 -0.003767564 0.003384388 + 19 7 0.003233473 0.003555712 -0.001230518 + 20 1 -0.000850469 -0.004322176 0.004844835 + 21 6 -0.000580100 -0.001410086 0.000555564 + 22 6 0.003396049 -0.000404693 0.000261172 + 23 1 0.000694634 -0.000456459 -0.001183505 + 24 6 0.000487814 0.000422426 -0.000588637 + 25 6 -0.000907109 -0.000872653 0.000389409 + 26 1 -0.000258299 -0.000371097 -0.000421991 + 27 1 -0.000506645 0.000381262 0.000031690 + 28 6 0.000277251 0.000079171 -0.000420772 + 29 1 -0.000105170 -0.000127931 0.000252646 + 30 1 -0.000000688 0.000060994 -0.000302275 + 31 1 0.000185287 -0.000052008 -0.000087590 + 32 1 -0.000169138 -0.000191285 -0.000184812 + 33 1 0.000043028 0.000130368 0.000038486 + 34 1 -0.000045261 0.000105894 0.000053429 + 35 6 0.000640736 -0.002734985 -0.002548087 + 36 1 -0.001740047 -0.000221646 -0.001119896 + 37 6 0.004968029 0.000584408 0.006759804 + 38 6 -0.001132466 -0.000169890 -0.000444381 + 39 6 -0.000048505 0.000186095 0.000347881 + 40 1 -0.000185566 -0.000256622 -0.000084531 + 41 1 -0.000237662 -0.000030821 -0.000291709 + 42 1 0.000085469 -0.000047889 -0.000047355 + 43 6 0.001180405 0.000930398 -0.001382474 + 44 1 0.001022954 0.000179496 -0.000672480 + 45 1 -0.000174270 -0.000206339 -0.000606807 + 46 1 -0.000113394 -0.000087333 0.000059487 + 47 6 0.000764731 0.000035709 -0.000578478 + 48 1 -0.000240023 0.000197282 0.000006314 + 49 1 0.000039513 0.000181595 -0.000320008 + 50 1 -0.000038691 -0.000046760 0.000142291 + 51 8 0.006783548 0.002244724 -0.010372200 + 52 6 -0.000755887 -0.000602208 0.002358951 + 53 6 -0.000142737 -0.000357346 0.001494140 + 54 6 0.000494565 -0.000181221 0.000547969 + 55 6 -0.000323552 -0.000157670 -0.000640319 + 56 1 0.000138558 0.000198575 0.000099041 + 57 1 0.000103759 0.000644770 0.000534257 + 58 1 -0.000122650 -0.000083143 -0.000163455 + 59 1 -0.000111866 -0.000084118 0.000075410 + 60 1 -0.000043210 0.000095612 0.000023747 + 61 1 -0.000024039 -0.000085232 -0.000147808 + 62 7 -0.000840902 0.001663728 -0.000395788 + 63 6 -0.000244292 0.000079593 0.000920818 + 64 1 -0.000205510 -0.000239767 -0.000127968 + 65 1 -0.000131387 -0.000252139 0.000001230 + 66 1 -0.000024993 -0.000029741 0.000013573 + 67 6 -0.000732554 0.001044330 -0.000139347 + 68 6 -0.000909172 -0.000248896 0.000657567 + 69 6 -0.000867911 0.000207752 0.000307057 + 70 6 0.000585669 0.000160015 0.000139442 + 71 1 0.000809336 -0.000606573 0.000465533 + 72 6 0.000284018 0.000362997 -0.000181077 + 73 1 -0.000113233 -0.000094894 -0.000467602 + 74 6 -0.000539730 -0.000208889 -0.001362318 + 75 1 -0.000101293 -0.000107744 -0.001047918 + 76 7 0.000487551 0.000602734 -0.000214446 + 77 6 -0.001715782 -0.000269271 0.000325923 + 78 6 -0.000632910 -0.000670728 0.000520771 + 79 6 0.001464667 -0.000129206 -0.000293116 + 80 6 -0.000637784 0.000074198 0.000228269 + 81 1 0.000078628 -0.000065149 -0.000089313 + 82 6 0.000412311 -0.000722296 0.001046944 + 83 1 0.000123797 0.000059396 0.000003735 + 84 1 0.000095382 0.000004181 0.000195990 + 85 1 0.000700413 0.000227825 0.000199017 + 86 6 -0.000927391 -0.000047793 0.000421603 + 87 8 0.001795467 -0.000092596 0.000746911 + 88 6 0.000766152 0.000212950 -0.000197337 + 89 1 0.000016930 0.000131500 -0.000200618 + 90 1 0.000532910 -0.000279837 0.000355552 + 91 6 -0.000331391 0.000103482 -0.000366313 + 92 1 0.000054566 -0.000011820 0.000092750 + 93 1 0.001114249 -0.000094337 0.000023529 + 94 1 -0.000198602 -0.000018391 -0.000043503 + 95 8 0.000453012 -0.000253547 -0.000246123 + 96 6 0.000177961 -0.001202425 -0.001261438 + 97 6 0.000387196 0.000271218 -0.000254367 + 98 6 -0.000096526 -0.000827069 0.000522728 + 99 6 0.000106972 -0.000066147 0.000483599 + 100 1 -0.000243349 0.000256651 0.000797563 + 101 6 0.000395250 0.000411497 0.000028812 + 102 1 -0.000101798 -0.000178114 0.000000376 + 103 6 0.001557224 0.001303534 0.002471370 + 104 6 0.000532259 0.000626464 -0.000116166 + 105 1 0.000031231 0.000011758 0.000073497 + 106 6 -0.000160173 0.000122853 0.000538810 + 107 1 0.000129259 0.001366931 0.004531823 + 108 6 0.000080789 -0.000054026 0.000604124 + 109 6 0.000195441 -0.000021624 0.000036580 + 110 1 0.000083474 0.000012808 0.000036504 + 111 1 -0.000013833 -0.000024439 0.000033617 + 112 1 -0.000021983 -0.000035023 0.000020831 + 113 6 -0.001006782 0.001245125 -0.000378656 + 114 1 -0.000688096 0.000605892 -0.000290779 + 115 16 -0.000623525 -0.001056105 -0.000451737 + 116 6 -0.002081519 0.010984020 0.002901728 + 117 1 -0.001153078 -0.000108888 -0.010091161 + 118 8 -0.005439181 -0.016666627 0.003426097 + 119 6 -0.026366215 -0.062379320 -0.032623571 + 120 1 0.007864925 0.019411982 -0.005780043 + 121 6 0.030428957 0.043387433 0.023723046 + 122 6 0.001985494 0.005063034 0.007550099 + 123 1 -0.000728045 -0.001296823 0.000494699 + 124 1 0.000494379 -0.002498479 -0.001160637 + 125 1 -0.001642276 -0.001230322 0.001005774 + 126 6 -0.075586261 -0.029344125 -0.020265601 + 127 1 0.014495213 -0.013654657 -0.010886473 + 128 1 0.001281460 -0.004548101 -0.005208657 + 129 1 -0.000556987 0.000844834 -0.002789253 + 130 1 -0.004488280 -0.002177885 0.010993957 + 131 6 0.000285427 -0.000080001 -0.003756561 + 132 6 -0.000239622 -0.001357172 -0.002051335 + 133 1 -0.001585827 0.000572395 0.000437286 + 134 1 -0.000389244 0.000218570 0.000368845 + 135 6 0.000466116 0.000787589 -0.000078094 + 136 6 -0.000644435 0.000073415 0.000104741 + 137 1 0.000527027 -0.000094671 -0.000035984 + 138 1 -0.000002890 0.000000996 0.000053797 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.075586261 RMS 0.007620235 + Leave Link 716 at Thu Oct 7 03:54:48 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.050789273 RMS 0.008027214 + Search for a local minimum. + Step number 12 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .79911D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 7 9 8 11 10 + 12 + DE= -1.44D-02 DEPred=-1.99D-02 R= 7.24D-01 + TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.7838D-01 8.1576D-01 + Trust test= 7.24D-01 RLast= 2.72D-01 DXMaxT set to 1.78D-01 + ITU= 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00196 0.00253 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00317 0.00339 0.00345 0.00386 0.00399 + Eigenvalues --- 0.00421 0.00495 0.00523 0.00604 0.00642 + Eigenvalues --- 0.00696 0.00829 0.00856 0.00881 0.00986 + Eigenvalues --- 0.00989 0.01037 0.01077 0.01122 0.01161 + Eigenvalues --- 0.01252 0.01286 0.01370 0.01404 0.01444 + Eigenvalues --- 0.01493 0.01583 0.01613 0.01667 0.01672 + Eigenvalues --- 0.01692 0.01754 0.01771 0.01782 0.01789 + Eigenvalues --- 0.01794 0.01801 0.01803 0.01820 0.01848 + Eigenvalues --- 0.01905 0.01943 0.01976 0.01988 0.02000 + Eigenvalues --- 0.02002 0.02011 0.02013 0.02022 0.02053 + Eigenvalues --- 0.02065 0.02066 0.02077 0.02092 0.02102 + Eigenvalues --- 0.02115 0.02119 0.02123 0.02124 0.02135 + Eigenvalues --- 0.02137 0.02149 0.02149 0.02154 0.02156 + Eigenvalues --- 0.02158 0.02164 0.02171 0.02178 0.02178 + Eigenvalues --- 0.02185 0.02209 0.02215 0.02223 0.02253 + Eigenvalues --- 0.02262 0.02275 0.02311 0.02317 0.02636 + Eigenvalues --- 0.02781 0.03000 0.03099 0.03141 0.03203 + Eigenvalues --- 0.03535 0.03689 0.03958 0.03993 0.04076 + Eigenvalues --- 0.04271 0.04305 0.04449 0.04551 0.04638 + Eigenvalues --- 0.04686 0.04755 0.04813 0.04859 0.04886 + Eigenvalues --- 0.04988 0.05057 0.05154 0.05181 0.05230 + Eigenvalues --- 0.05257 0.05280 0.05318 0.05335 0.05369 + Eigenvalues --- 0.05433 0.05454 0.05494 0.05560 0.05598 + Eigenvalues --- 0.05635 0.05654 0.05657 0.05675 0.05728 + Eigenvalues --- 0.05743 0.05769 0.05784 0.05799 0.05861 + Eigenvalues --- 0.05913 0.05998 0.06100 0.06120 0.06291 + Eigenvalues --- 0.06423 0.06618 0.06667 0.06886 0.06958 + Eigenvalues --- 0.06973 0.07169 0.07509 0.07573 0.07793 + Eigenvalues --- 0.07872 0.07921 0.07941 0.08220 0.08464 + Eigenvalues --- 0.08579 0.08615 0.08893 0.09141 0.09682 + Eigenvalues --- 0.10446 0.10778 0.10800 0.11221 0.11294 + Eigenvalues --- 0.11547 0.11824 0.11989 0.12057 0.12750 + Eigenvalues --- 0.13534 0.13602 0.13922 0.14371 0.14715 + Eigenvalues --- 0.14745 0.15354 0.15629 0.15667 0.15830 + Eigenvalues --- 0.15955 0.15981 0.15984 0.15987 0.15988 + Eigenvalues --- 0.15991 0.15992 0.15993 0.15995 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16005 0.16006 0.16014 0.16026 + Eigenvalues --- 0.16181 0.17349 0.17521 0.17961 0.18469 + Eigenvalues --- 0.19177 0.19858 0.20141 0.20309 0.21075 + Eigenvalues --- 0.21382 0.21550 0.21913 0.21982 0.21998 + Eigenvalues --- 0.22000 0.22127 0.22294 0.22364 0.22597 + Eigenvalues --- 0.22672 0.22681 0.23056 0.23432 0.23498 + Eigenvalues --- 0.23704 0.23783 0.24306 0.24357 0.24399 + Eigenvalues --- 0.24428 0.24537 0.24598 0.24727 0.24739 + Eigenvalues --- 0.24833 0.24857 0.24911 0.24983 0.24989 + Eigenvalues --- 0.24997 0.25014 0.25295 0.25557 0.26450 + Eigenvalues --- 0.26691 0.27413 0.27537 0.28151 0.28535 + Eigenvalues --- 0.28651 0.28740 0.28767 0.29010 0.29214 + Eigenvalues --- 0.29333 0.29398 0.29448 0.29553 0.29823 + Eigenvalues --- 0.31126 0.31576 0.31673 0.32515 0.33046 + Eigenvalues --- 0.33187 0.33521 0.33528 0.33605 0.33666 + Eigenvalues --- 0.33699 0.33741 0.33853 0.33876 0.33881 + Eigenvalues --- 0.33895 0.33909 0.33925 0.33926 0.33930 + Eigenvalues --- 0.33949 0.33953 0.34002 0.34008 0.34012 + Eigenvalues --- 0.34022 0.34025 0.34055 0.34070 0.34095 + Eigenvalues --- 0.34098 0.34107 0.34118 0.34132 0.34139 + Eigenvalues --- 0.34149 0.34153 0.34186 0.34207 0.34209 + Eigenvalues --- 0.34223 0.34241 0.34302 0.34345 0.34391 + Eigenvalues --- 0.34476 0.34487 0.34560 0.34633 0.34691 + Eigenvalues --- 0.34736 0.34886 0.34891 0.34896 0.34900 + Eigenvalues --- 0.34927 0.34969 0.34983 0.34990 0.35008 + Eigenvalues --- 0.35015 0.35022 0.35031 0.35038 0.35065 + Eigenvalues --- 0.35091 0.35118 0.35153 0.35196 0.35231 + Eigenvalues --- 0.35359 0.35482 0.35489 0.35565 0.35590 + Eigenvalues --- 0.36298 0.36375 0.36550 0.36653 0.36747 + Eigenvalues --- 0.38104 0.38422 0.39154 0.39273 0.39579 + Eigenvalues --- 0.39742 0.39957 0.40295 0.40718 0.40884 + Eigenvalues --- 0.40930 0.41160 0.41830 0.41969 0.42060 + Eigenvalues --- 0.42290 0.42393 0.42583 0.42784 0.42801 + Eigenvalues --- 0.42992 0.43376 0.44557 0.44640 0.45075 + Eigenvalues --- 0.45974 0.46520 0.46925 0.47526 0.47587 + Eigenvalues --- 0.47838 0.47886 0.48121 0.48292 0.49031 + Eigenvalues --- 0.49103 0.49195 0.49595 0.49794 0.53636 + Eigenvalues --- 0.53688 0.54349 0.57042 0.57583 0.83382 + Eigenvalues --- 0.95235 2.12988 3.57264 14.22215 26.94800 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.02981178D-02 EMin= 1.96357121D-03 + Quartic linear search produced a step of 0.35785. + Maximum step size ( 0.178) exceeded in Quadratic search. + -- Step size scaled by 0.351 + Iteration 1 RMS(Cart)= 0.19413753 RMS(Int)= 0.00297463 + Iteration 2 RMS(Cart)= 0.03297525 RMS(Int)= 0.00018994 + Iteration 3 RMS(Cart)= 0.00027965 RMS(Int)= 0.00017322 + Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017322 + Iteration 1 RMS(Cart)= 0.00007004 RMS(Int)= 0.00004215 + Iteration 2 RMS(Cart)= 0.00003482 RMS(Int)= 0.00004705 + Iteration 3 RMS(Cart)= 0.00001749 RMS(Int)= 0.00005235 + Iteration 4 RMS(Cart)= 0.00000877 RMS(Int)= 0.00005545 + Iteration 5 RMS(Cart)= 0.00000439 RMS(Int)= 0.00005708 + Iteration 6 RMS(Cart)= 0.00000219 RMS(Int)= 0.00005792 + Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00005834 + Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00005855 + ITry= 1 IFail=0 DXMaxC= 9.66D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63448 0.00265 0.00044 0.00158 0.00203 2.63651 + R2 2.63950 0.00153 -0.00002 0.00042 0.00040 2.63990 + R3 2.05741 -0.00014 -0.00001 -0.00030 -0.00031 2.05710 + R4 2.63450 -0.00092 -0.00003 -0.00215 -0.00218 2.63233 + R5 2.05652 -0.00022 -0.00007 -0.00050 -0.00057 2.05595 + R6 2.63665 0.00411 0.00037 0.00910 0.00944 2.64610 + R7 2.59622 0.00537 -0.00077 0.00354 0.00281 2.59903 + R8 2.62993 0.00294 0.00066 0.00183 0.00249 2.63241 + R9 2.85711 -0.00455 -0.00038 -0.00592 -0.00637 2.85074 + R10 2.64067 -0.00219 -0.00001 -0.00271 -0.00273 2.63795 + R11 2.04827 0.00131 0.00044 0.00006 0.00050 2.04877 + R12 2.05469 0.00076 0.00071 0.00071 0.00142 2.05611 + R13 2.73109 0.00162 0.00062 0.00062 0.00127 2.73236 + R14 2.06990 -0.00067 0.00042 -0.00029 0.00012 2.07002 + R15 2.06153 0.00059 0.00002 0.00132 0.00134 2.06287 + R16 2.87030 0.00426 0.00705 0.02013 0.02723 2.89753 + R17 4.69168 0.01472 0.00113 0.01164 0.01462 4.70630 + R18 3.96842 0.01495 -0.00001 0.00000 0.00000 3.96842 + R19 4.51879 0.03728 -0.00124 0.07396 0.07347 4.59226 + R20 3.96843 0.01363 0.00000 0.00000 0.00000 3.96843 + R21 2.56487 -0.01102 -0.00120 -0.00166 -0.00285 2.56202 + R22 2.57253 0.00068 -0.00181 -0.00452 -0.00632 2.56621 + R23 3.19883 0.00030 0.00031 0.00067 0.00097 3.19981 + R24 1.91130 0.00326 0.00050 0.00623 0.00673 1.91803 + R25 2.73923 0.00064 -0.00249 -0.00375 -0.00624 2.73299 + R26 1.91413 0.00482 0.00238 0.00858 0.01096 1.92510 + R27 2.77328 -0.00672 -0.00297 -0.00374 -0.00671 2.76657 + R28 2.91318 0.00010 -0.00036 -0.00146 -0.00186 2.91132 + R29 2.06034 0.00082 0.00013 0.00208 0.00221 2.06256 + R30 2.91681 -0.00715 -0.00605 -0.00168 -0.00776 2.90905 + R31 2.88043 0.00023 0.00057 0.00117 0.00176 2.88219 + R32 2.08346 -0.00019 -0.00047 -0.00203 -0.00250 2.08096 + R33 2.07533 -0.00019 -0.00004 -0.00046 -0.00050 2.07482 + R34 2.88299 -0.00115 0.00072 -0.00008 0.00069 2.88367 + R35 2.07282 0.00019 0.00007 0.00046 0.00053 2.07334 + R36 2.07141 0.00027 -0.00010 0.00036 0.00026 2.07167 + R37 2.91296 -0.00067 -0.00023 -0.00144 -0.00169 2.91127 + R38 2.88921 0.00080 0.00257 -0.00031 0.00229 2.89149 + R39 2.07449 -0.00008 0.00000 -0.00017 -0.00017 2.07432 + R40 2.08007 0.00006 0.00006 0.00020 0.00026 2.08033 + R41 2.07415 0.00004 0.00004 0.00012 0.00017 2.07432 + R42 2.08148 -0.00002 0.00001 -0.00002 -0.00001 2.08147 + R43 2.06231 0.00058 -0.00074 0.00059 -0.00015 2.06216 + R44 2.91318 0.00231 -0.00287 -0.00331 -0.00618 2.90700 + R45 2.96197 -0.00146 0.00045 -0.00483 -0.00438 2.95759 + R46 2.35465 -0.00326 -0.00263 -0.00295 -0.00558 2.34907 + R47 2.53939 0.00034 0.00022 -0.00303 -0.00280 2.53659 + R48 2.90341 -0.00026 0.00008 -0.00045 -0.00037 2.90304 + R49 2.90342 -0.00257 0.00156 0.00173 0.00329 2.90670 + R50 2.90844 0.00011 0.00025 0.00042 0.00067 2.90911 + R51 2.07163 0.00025 -0.00016 0.00032 0.00016 2.07179 + R52 2.07400 0.00022 -0.00022 0.00011 -0.00011 2.07389 + R53 2.07314 0.00003 0.00003 0.00009 0.00012 2.07326 + R54 2.07174 -0.00117 0.00168 0.00371 0.00538 2.07712 + R55 2.06641 0.00035 0.00011 0.00108 0.00119 2.06760 + R56 2.07516 -0.00008 -0.00007 -0.00034 -0.00041 2.07475 + R57 2.07438 0.00012 0.00000 0.00022 0.00022 2.07459 + R58 2.07277 -0.00017 -0.00004 -0.00043 -0.00047 2.07230 + R59 2.07384 0.00004 0.00003 0.00012 0.00015 2.07399 + R60 2.97632 0.01209 -0.00384 0.02105 0.01721 2.99353 + R61 2.94025 -0.00036 -0.00052 -0.00093 -0.00147 2.93878 + R62 2.83384 0.00322 -0.00316 -0.00474 -0.00791 2.82593 + R63 2.89483 0.00004 -0.00002 0.00029 0.00028 2.89511 + R64 2.89070 0.00163 0.00187 0.00199 0.00386 2.89456 + R65 2.87809 -0.00164 0.00061 0.00255 0.00319 2.88129 + R66 2.07623 0.00020 -0.00014 0.00016 0.00002 2.07625 + R67 2.06285 0.00052 -0.00037 0.00085 0.00048 2.06333 + R68 2.79171 0.00026 0.00083 -0.00183 -0.00099 2.79072 + R69 2.88402 -0.00036 0.00078 0.00279 0.00356 2.88757 + R70 2.07544 -0.00010 -0.00002 -0.00018 -0.00020 2.07524 + R71 2.06731 0.00006 0.00002 0.00010 0.00012 2.06743 + R72 2.06997 0.00001 -0.00002 0.00000 -0.00002 2.06995 + R73 2.07226 0.00005 0.00003 0.00009 0.00012 2.07238 + R74 2.06752 -0.00003 0.00001 -0.00028 -0.00027 2.06725 + R75 2.07044 0.00018 -0.00002 0.00028 0.00026 2.07070 + R76 2.07183 -0.00004 -0.00007 -0.00012 -0.00019 2.07164 + R77 2.60236 0.00078 0.00046 -0.00056 -0.00009 2.60227 + R78 2.68757 0.00111 0.00105 0.00216 0.00321 2.69078 + R79 2.68645 0.00103 0.00171 -0.00066 0.00105 2.68750 + R80 2.05126 0.00102 0.00019 0.00100 0.00119 2.05245 + R81 2.59373 -0.00082 -0.00016 0.00035 0.00018 2.59391 + R82 2.05348 -0.00005 0.00011 -0.00005 0.00007 2.05355 + R83 2.70244 0.00136 0.00132 0.00007 0.00139 2.70383 + R84 2.68581 -0.00041 -0.00015 -0.00062 -0.00077 2.68504 + R85 2.68259 -0.00070 -0.00116 -0.00037 -0.00153 2.68105 + R86 2.05729 0.00006 0.00041 0.00020 0.00061 2.05789 + R87 2.68222 0.00056 0.00074 0.00057 0.00130 2.68352 + R88 2.60742 -0.01301 -0.00007 0.00017 0.00010 2.60752 + R89 2.65280 -0.00594 -0.00057 -0.00423 -0.00480 2.64800 + R90 2.77803 -0.01090 0.00028 -0.00254 -0.00226 2.77577 + R91 2.63774 -0.00446 -0.00024 -0.00421 -0.00445 2.63329 + R92 2.79028 0.00555 0.00001 0.00087 0.00088 2.79116 + R93 2.59380 0.00803 0.00056 0.00190 0.00245 2.59625 + R94 2.82345 -0.00056 0.00002 -0.00111 -0.00109 2.82237 + R95 2.69420 0.00841 0.00048 0.00089 0.00136 2.69556 + R96 2.76793 -0.00129 0.00018 -0.00330 -0.00312 2.76480 + R97 2.04734 0.00006 0.00002 0.00012 0.00014 2.04748 + R98 2.06962 -0.00004 0.00000 -0.00012 -0.00013 2.06949 + R99 2.07142 0.00008 -0.00012 -0.00001 -0.00012 2.07130 + R100 2.07130 0.00073 0.00020 0.00184 0.00204 2.07334 + R101 2.55549 -0.00055 -0.00087 -0.00064 -0.00151 2.55397 + R102 2.30584 0.00018 0.00012 0.00021 0.00033 2.30617 + R103 2.72668 -0.00085 -0.00068 -0.00165 -0.00232 2.72436 + R104 2.07475 0.00007 0.00011 0.00009 0.00021 2.07495 + R105 2.07161 0.00008 0.00007 -0.00004 0.00003 2.07164 + R106 2.85824 -0.00021 -0.00034 -0.00048 -0.00082 2.85741 + R107 2.07321 -0.00003 0.00006 0.00001 0.00008 2.07328 + R108 2.06988 0.00107 0.00087 0.00106 0.00193 2.07181 + R109 2.07225 0.00005 0.00004 0.00021 0.00025 2.07250 + R110 2.60842 0.00216 0.00075 0.00115 0.00191 2.61034 + R111 2.68734 0.00141 -0.00013 0.00064 0.00052 2.68786 + R112 2.67087 0.00628 0.00152 0.00149 0.00301 2.67388 + R113 2.04846 -0.00078 0.00161 0.00070 0.00232 2.05077 + R114 2.59942 -0.00322 -0.00107 -0.00105 -0.00212 2.59730 + R115 2.05597 -0.00007 -0.00004 -0.00016 -0.00019 2.05577 + R116 2.68538 -0.00077 -0.00062 -0.00076 -0.00138 2.68400 + R117 2.70471 0.00027 0.00012 -0.00033 -0.00021 2.70450 + R118 2.68729 -0.00413 -0.00149 -0.00115 -0.00265 2.68464 + R119 2.05839 0.00004 -0.00004 0.00005 0.00002 2.05841 + R120 2.59849 0.00038 0.00039 0.00021 0.00060 2.59909 + R121 2.05278 -0.00361 -0.00009 -0.00196 -0.00205 2.05073 + R122 2.68393 0.00042 -0.00003 0.00077 0.00074 2.68467 + R123 2.67890 -0.00138 -0.00051 -0.00056 -0.00108 2.67782 + R124 2.05679 0.00004 0.00002 -0.00010 -0.00009 2.05670 + R125 2.60323 -0.00135 -0.00029 -0.00005 -0.00035 2.60289 + R126 2.05879 0.00003 -0.00002 0.00007 0.00005 2.05884 + R127 2.05752 0.00004 -0.00003 -0.00001 -0.00004 2.05748 + R128 2.07001 -0.00072 -0.00012 -0.00205 -0.00217 2.06784 + R129 2.09072 -0.00351 -0.00081 -0.00851 -0.00932 2.08140 + R130 2.68478 -0.01926 -0.00752 -0.02415 -0.03167 2.65311 + R131 3.02356 -0.00066 0.00000 0.00000 0.00000 3.02356 + R132 1.88880 0.00075 -0.00177 -0.00532 -0.00709 1.88171 + R133 1.99345 0.01850 -0.00023 0.03852 0.03829 2.03173 + R134 2.88231 -0.00405 -0.00653 -0.01885 -0.02639 2.85592 + R135 2.82792 0.00682 -0.00042 0.01256 0.01213 2.84005 + R136 2.83786 0.00345 0.00076 0.00070 0.00057 2.83843 + R137 2.07600 -0.00040 -0.00009 -0.00065 -0.00074 2.07526 + R138 2.07290 0.00093 -0.00009 0.00172 0.00162 2.07452 + R139 2.06095 -0.00026 0.00017 -0.00045 -0.00028 2.06068 + R140 2.13340 -0.01355 -0.00146 -0.02893 -0.03038 2.10302 + R141 2.05248 -0.00527 0.00081 -0.00983 -0.00892 2.04356 + R142 2.07043 0.00272 0.00012 0.00282 0.00295 2.07338 + R143 2.59877 0.00048 0.00055 0.00059 0.00114 2.59992 + R144 2.05259 0.00164 0.00228 0.00172 0.00400 2.05659 + R145 2.05569 0.00027 0.00039 -0.00023 0.00016 2.05585 + R146 2.67469 0.00042 0.00061 0.00022 0.00082 2.67551 + R147 2.60132 0.00127 0.00058 -0.00013 0.00045 2.60177 + R148 2.05701 0.00050 0.00018 0.00050 0.00068 2.05770 + R149 2.05695 0.00001 0.00003 0.00007 0.00010 2.05706 + A1 2.09237 0.00197 0.00043 0.00325 0.00369 2.09605 + A2 2.09022 -0.00093 -0.00012 -0.00145 -0.00157 2.08865 + A3 2.10048 -0.00103 -0.00032 -0.00181 -0.00213 2.09835 + A4 2.07754 -0.00049 0.00048 -0.00065 -0.00016 2.07737 + A5 2.12750 0.00016 -0.00012 0.00019 0.00007 2.12757 + A6 2.07815 0.00033 -0.00036 0.00046 0.00009 2.07823 + A7 2.12701 -0.00244 -0.00111 -0.00369 -0.00481 2.12220 + A8 2.09487 0.00197 0.00044 -0.00247 -0.00206 2.09282 + A9 2.06086 0.00048 0.00066 0.00613 0.00682 2.06768 + A10 2.06704 0.00282 0.00077 0.00327 0.00406 2.07110 + A11 2.05510 -0.00234 0.00010 -0.00050 -0.00045 2.05465 + A12 2.15801 -0.00049 -0.00087 -0.00293 -0.00378 2.15423 + A13 2.10431 -0.00175 -0.00004 -0.00252 -0.00257 2.10174 + A14 2.07412 0.00145 0.00020 0.00148 0.00168 2.07580 + A15 2.10470 0.00030 -0.00016 0.00105 0.00090 2.10560 + A16 2.09778 -0.00010 -0.00055 0.00035 -0.00021 2.09757 + A17 2.09346 0.00054 0.00063 0.00050 0.00112 2.09459 + A18 2.09192 -0.00044 -0.00008 -0.00085 -0.00092 2.09100 + A19 1.92096 0.00315 0.00082 0.00306 0.00389 1.92485 + A20 1.85853 0.00293 0.00035 0.00889 0.00913 1.86766 + A21 1.82950 0.00252 0.00063 0.00787 0.00857 1.83807 + A22 1.97831 -0.00511 -0.00250 -0.01564 -0.01805 1.96026 + A23 1.93236 -0.00280 -0.00128 -0.01161 -0.01289 1.91946 + A24 1.89573 -0.00072 0.00011 -0.00130 -0.00114 1.89459 + A25 1.96632 0.00317 0.00254 0.01148 0.01401 1.98032 + A26 1.21612 -0.01111 -0.00260 -0.02959 -0.03349 1.18263 + A27 1.98134 -0.01398 0.00026 0.01676 0.01698 1.99832 + A28 2.14537 0.00764 0.00104 -0.00634 -0.00533 2.14004 + A29 2.15646 0.00640 -0.00127 -0.01037 -0.01167 2.14479 + A30 2.02854 -0.00594 -0.00034 0.01015 0.00981 2.03834 + A31 2.17445 0.03047 0.00143 -0.01171 -0.01027 2.16418 + A32 2.04679 -0.02158 -0.00177 0.00295 0.00118 2.04797 + A33 1.97235 -0.00307 -0.00390 0.01514 0.01128 1.98363 + A34 2.22025 -0.01818 0.00050 -0.02701 -0.02647 2.19378 + A35 1.95416 0.02312 0.00361 0.01355 0.01720 1.97136 + A36 1.86879 0.02987 0.01201 0.00910 0.02118 1.88997 + A37 1.88660 -0.00506 0.00351 -0.01146 -0.00806 1.87854 + A38 1.92362 -0.03226 -0.01988 -0.00059 -0.02048 1.90314 + A39 1.90597 -0.00633 -0.00212 0.00005 -0.00216 1.90382 + A40 1.95062 -0.00075 0.00133 0.00213 0.00357 1.95419 + A41 1.92629 0.01473 0.00549 0.00050 0.00590 1.93218 + A42 1.99610 -0.00042 -0.00161 -0.00356 -0.00524 1.99086 + A43 1.89561 0.00195 0.00157 0.00030 0.00185 1.89746 + A44 1.88002 -0.00170 -0.00038 0.00211 0.00178 1.88180 + A45 1.88643 -0.00262 -0.00220 0.00135 -0.00081 1.88562 + A46 1.94888 0.00266 0.00317 -0.00036 0.00282 1.95170 + A47 1.85079 0.00021 -0.00049 0.00043 -0.00006 1.85073 + A48 1.94480 -0.00050 0.00140 -0.00030 0.00111 1.94591 + A49 1.89507 0.00112 -0.00068 0.00113 0.00045 1.89552 + A50 1.97922 -0.00108 -0.00095 -0.00188 -0.00285 1.97637 + A51 1.84933 -0.00013 -0.00028 0.00016 -0.00012 1.84921 + A52 1.88232 0.00174 0.00084 0.00084 0.00169 1.88401 + A53 1.90849 -0.00113 -0.00031 0.00018 -0.00013 1.90836 + A54 1.91206 -0.00491 -0.00210 0.00230 0.00022 1.91228 + A55 1.91096 0.00179 0.00000 -0.00088 -0.00090 1.91006 + A56 1.92486 0.00113 0.00110 -0.00030 0.00081 1.92568 + A57 1.93598 -0.00063 -0.00064 0.00037 -0.00025 1.93572 + A58 1.91815 0.00352 0.00166 -0.00192 -0.00029 1.91786 + A59 1.86141 -0.00072 0.00006 0.00036 0.00042 1.86182 + A60 1.91790 0.00354 0.00099 -0.00013 0.00085 1.91875 + A61 1.91228 -0.00076 -0.00039 -0.00011 -0.00052 1.91176 + A62 1.92170 -0.00127 -0.00019 0.00074 0.00057 1.92227 + A63 1.93996 0.00019 0.00058 -0.00025 0.00033 1.94030 + A64 1.90860 -0.00241 -0.00113 -0.00019 -0.00133 1.90727 + A65 1.86274 0.00056 0.00012 -0.00005 0.00007 1.86282 + A66 1.88724 0.00973 0.00491 -0.00022 0.00466 1.89189 + A67 1.89115 0.01742 -0.01056 0.00466 -0.00582 1.88533 + A68 1.93718 -0.02386 -0.00359 -0.00614 -0.00961 1.92757 + A69 1.93107 -0.01673 -0.00061 -0.00613 -0.00680 1.92427 + A70 1.85102 0.00258 -0.00167 0.00357 0.00188 1.85290 + A71 1.96491 0.01006 0.01166 0.00387 0.01547 1.98038 + A72 2.05711 0.04017 -0.00694 0.01388 0.00693 2.06404 + A73 2.09361 -0.04152 0.01645 0.00343 0.01987 2.11349 + A74 2.13035 0.00142 -0.00949 -0.01675 -0.02627 2.10409 + A75 1.89134 -0.00076 0.00300 -0.00076 0.00224 1.89359 + A76 1.97708 0.00086 -0.00308 -0.00373 -0.00682 1.97026 + A77 1.87624 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 03:54:51 2021, MaxMem= 4294967296 cpu: 51.9 elap: 3.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 2.27D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.117500 -3.311591 -1.311340 + 2 6 0 -4.855749 -2.716433 -2.545762 + 3 6 0 -3.704119 -1.947024 -2.694472 + 4 6 0 -2.813735 -1.746400 -1.632549 + 5 6 0 -3.103018 -2.326110 -0.399368 + 6 6 0 -4.248488 -3.107218 -0.236824 + 7 1 0 -6.010122 -3.921883 -1.185822 + 8 1 0 -5.527440 -2.832115 -3.393766 + 9 1 0 -2.419845 -2.168378 0.427555 + 10 1 0 -4.459888 -3.562883 0.728331 + 11 8 0 -3.441480 -1.330704 -3.895617 + 12 6 0 -3.097310 0.057321 -3.682153 + 13 1 0 -3.898452 0.496863 -3.078090 + 14 1 0 -3.089292 0.508521 -4.676133 + 15 17 0 -1.054128 2.424524 -3.834702 + 16 6 0 0.243618 3.004671 0.359392 + 17 7 0 -1.023460 2.909514 -0.113422 + 18 1 0 -1.139672 2.946101 -1.121063 + 19 7 0 1.209174 2.858237 -0.584200 + 20 1 0 0.848645 2.826934 -1.536474 + 21 6 0 2.568625 3.395893 -0.505853 + 22 6 0 2.776622 4.358865 -1.690286 + 23 1 0 2.649459 3.955734 0.427593 + 24 6 0 5.014600 2.632805 -0.890192 + 25 6 0 4.226682 4.782450 -1.900307 + 26 1 0 2.428443 3.866247 -2.611554 + 27 1 0 2.116487 5.223306 -1.540427 + 28 6 0 5.097166 3.542154 -2.112839 + 29 1 0 5.597363 1.714143 -1.032389 + 30 1 0 5.470786 3.150134 -0.038082 + 31 1 0 4.288718 5.457240 -2.763855 + 32 1 0 4.589446 5.349766 -1.029414 + 33 1 0 6.143765 3.818772 -2.294552 + 34 1 0 4.751065 3.004265 -3.009563 + 35 6 0 -2.205714 3.094778 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3.271197 1.995349 + 116 6 0 -1.534050 -1.001439 -1.920908 + 117 1 0 -0.861270 -1.714187 -2.423406 + 118 8 0 -0.859966 -0.473007 -0.808483 + 119 6 0 -1.772435 0.219209 -2.927482 + 120 1 0 -1.841770 0.976638 -2.167590 + 121 6 0 -0.542233 0.388389 -3.788860 + 122 6 0 -0.559171 -0.382140 -5.079086 + 123 1 0 -0.335870 0.290786 -5.917718 + 124 1 0 0.270599 -1.099833 -5.039794 + 125 1 0 -1.494120 -0.908429 -5.274025 + 126 6 0 0.823009 0.925643 -3.467025 + 127 1 0 1.625658 0.426408 -4.054393 + 128 1 0 0.991237 1.957335 -3.744055 + 129 1 0 1.087488 0.783922 -2.411665 + 130 1 0 -1.510244 -0.031186 -0.197363 + 131 6 0 0.793766 -3.584403 2.055023 + 132 6 0 0.421948 -4.870880 1.739434 + 133 1 0 1.840728 -3.288473 2.028746 + 134 1 0 1.175849 -5.606464 1.467229 + 135 6 0 -1.911030 -4.326373 2.103362 + 136 6 0 -0.943662 -5.244003 1.760256 + 137 1 0 -2.961351 -4.613324 2.115881 + 138 1 0 -1.227101 -6.262943 1.502651 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0386726 0.0354717 0.0319543 + Leave Link 202 at Thu Oct 7 03:54:51 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13417.7082537928 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4127600701 Hartrees. + Nuclear repulsion after empirical dispersion term = 13417.2954937227 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7192 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.42D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 628 + GePol: Fraction of low-weight points (<1% of avg) = 8.73% + GePol: Cavity surface area = 872.893 Ang**2 + GePol: Cavity volume = 1270.411 Ang**3 + Leave Link 301 at Thu Oct 7 03:54:51 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.43D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1241 1241 1241 1241 1241 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 03:54:59 2021, MaxMem= 4294967296 cpu: 119.7 elap: 7.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 03:55:01 2021, MaxMem= 4294967296 cpu: 7.1 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996724 0.075522 0.004723 0.028548 Ang= 9.28 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.02648803528 + Leave Link 401 at Thu Oct 7 03:55:17 2021, MaxMem= 4294967296 cpu: 254.1 elap: 16.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 155174592. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 4028. + Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 4912 880. + Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 4028. + Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1693 1146. + E= -3704.99192142037 + DIIS: error= 5.75D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.99192142037 IErMin= 1 ErrMin= 5.75D-03 + ErrMax= 5.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-02 BMatP= 8.52D-02 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.75D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.506 Goal= None Shift= 0.000 + GapD= 0.506 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=5.50D-04 MaxDP=2.88D-02 OVMax= 3.73D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.50D-04 CP: 9.99D-01 + E= -3705.13737025760 Delta-E= -0.145448837233 Rises=F Damp=F + DIIS: error= 8.36D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.13737025760 IErMin= 2 ErrMin= 8.36D-04 + ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 8.52D-02 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 + Coeff-Com: -0.483D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.479D-01 0.105D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.00D-04 MaxDP=8.00D-03 DE=-1.45D-01 OVMax= 1.54D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.92D-05 CP: 9.99D-01 1.02D+00 + E= -3705.13675037165 Delta-E= 0.000619885956 Rises=F Damp=F + DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.13737025760 IErMin= 2 ErrMin= 8.36D-04 + ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 1.40D-03 + IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01 + Coeff-Com: -0.424D-01 0.659D+00 0.384D+00 + Coeff-En: 0.000D+00 0.574D+00 0.426D+00 + Coeff: -0.897D-02 0.592D+00 0.417D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=6.71D-05 MaxDP=6.13D-03 DE= 6.20D-04 OVMax= 1.35D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.50D-05 CP: 9.99D-01 1.04D+00 4.32D-01 + E= -3705.13949112146 Delta-E= -0.002740749816 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.13949112146 IErMin= 4 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 1.40D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: -0.147D-01 0.181D+00 0.247D+00 0.587D+00 + Coeff-En: 0.000D+00 0.000D+00 0.624D-01 0.938D+00 + Coeff: -0.146D-01 0.181D+00 0.246D+00 0.588D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=2.01D-03 DE=-2.74D-03 OVMax= 4.25D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.23D-05 CP: 9.99D-01 1.04D+00 5.43D-01 7.36D-01 + E= -3705.13971602923 Delta-E= -0.000224907773 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.13971602923 IErMin= 5 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-05 BMatP= 2.46D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: -0.229D-02 0.573D-02 0.924D-01 0.371D+00 0.533D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.328D-01 0.967D+00 + Coeff: -0.229D-02 0.573D-02 0.923D-01 0.371D+00 0.533D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=5.84D-04 DE=-2.25D-04 OVMax= 1.25D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.97D-06 CP: 9.99D-01 1.04D+00 5.45D-01 8.07D-01 6.19D-01 + E= -3705.13974146809 Delta-E= -0.000025438854 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.13974146809 IErMin= 6 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 2.83D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-03-0.177D-01 0.236D-01 0.139D+00 0.296D+00 0.559D+00 + Coeff: 0.393D-03-0.177D-01 0.236D-01 0.139D+00 0.296D+00 0.559D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.67D-04 DE=-2.54D-05 OVMax= 3.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.14D-06 CP: 9.99D-01 1.04D+00 5.49D-01 8.14D-01 6.61D-01 + CP: 6.38D-01 + E= -3705.13974340445 Delta-E= -0.000001936365 Rises=F Damp=F + DIIS: error= 7.38D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.13974340445 IErMin= 7 ErrMin= 7.38D-06 + ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 2.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D-03-0.112D-01 0.631D-02 0.516D-01 0.133D+00 0.338D+00 + Coeff-Com: 0.482D+00 + Coeff: 0.427D-03-0.112D-01 0.631D-02 0.516D-01 0.133D+00 0.338D+00 + Coeff: 0.482D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=6.52D-07 MaxDP=7.55D-05 DE=-1.94D-06 OVMax= 1.24D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.15D-07 CP: 9.99D-01 1.04D+00 5.50D-01 8.16D-01 6.62D-01 + CP: 6.60D-01 5.76D-01 + E= -3705.13974367362 Delta-E= -0.000000269167 Rises=F Damp=F + DIIS: error= 2.71D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.13974367362 IErMin= 8 ErrMin= 2.71D-06 + ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 3.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-03-0.463D-02 0.103D-02 0.145D-01 0.442D-01 0.135D+00 + Coeff-Com: 0.284D+00 0.526D+00 + Coeff: 0.209D-03-0.463D-02 0.103D-02 0.145D-01 0.442D-01 0.135D+00 + Coeff: 0.284D+00 0.526D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=2.62D-05 DE=-2.69D-07 OVMax= 4.31D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.42D-07 CP: 9.99D-01 1.04D+00 5.50D-01 8.16D-01 6.63D-01 + CP: 6.65D-01 6.28D-01 6.66D-01 + E= -3705.13974369949 Delta-E= -0.000000025866 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.13974369949 IErMin= 9 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 3.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D-04-0.831D-03-0.405D-03-0.503D-05 0.397D-02 0.232D-01 + Coeff-Com: 0.840D-01 0.298D+00 0.592D+00 + Coeff: 0.500D-04-0.831D-03-0.405D-03-0.503D-05 0.397D-02 0.232D-01 + Coeff: 0.840D-01 0.298D+00 0.592D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=6.92D-08 MaxDP=1.06D-05 DE=-2.59D-08 OVMax= 1.48D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.52D-08 CP: 9.99D-01 1.04D+00 5.50D-01 8.16D-01 6.64D-01 + CP: 6.67D-01 6.34D-01 7.20D-01 7.70D-01 + E= -3705.13974370264 Delta-E= -0.000000003154 Rises=F Damp=F + DIIS: error= 3.67D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.13974370264 IErMin=10 ErrMin= 3.67D-07 + ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-10 BMatP= 3.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.470D-05 0.642D-04-0.343D-03-0.164D-02-0.283D-02-0.236D-02 + Coeff-Com: 0.147D-01 0.109D+00 0.342D+00 0.541D+00 + Coeff: 0.470D-05 0.642D-04-0.343D-03-0.164D-02-0.283D-02-0.236D-02 + Coeff: 0.147D-01 0.109D+00 0.342D+00 0.541D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=2.82D-08 MaxDP=3.50D-06 DE=-3.15D-09 OVMax= 4.87D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.74D-08 CP: 9.99D-01 1.04D+00 5.50D-01 8.16D-01 6.64D-01 + CP: 6.68D-01 6.37D-01 7.37D-01 7.96D-01 6.39D-01 + E= -3705.13974370156 Delta-E= 0.000000001084 Rises=F Damp=F + DIIS: error= 1.20D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.13974370264 IErMin=11 ErrMin= 1.20D-07 + ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-11 BMatP= 5.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.200D-05 0.120D-03-0.169D-03-0.985D-03-0.208D-02-0.367D-02 + Coeff-Com: 0.621D-03 0.367D-01 0.147D+00 0.326D+00 0.496D+00 + Coeff: -0.200D-05 0.120D-03-0.169D-03-0.985D-03-0.208D-02-0.367D-02 + Coeff: 0.621D-03 0.367D-01 0.147D+00 0.326D+00 0.496D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=8.85D-09 MaxDP=1.11D-06 DE= 1.08D-09 OVMax= 1.57D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.59D-09 CP: 9.99D-01 1.04D+00 5.50D-01 8.16D-01 6.64D-01 + CP: 6.68D-01 6.38D-01 7.38D-01 8.08D-01 6.71D-01 + CP: 6.50D-01 + E= -3705.13974370264 Delta-E= -0.000000001080 Rises=F Damp=F + DIIS: error= 3.64D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=10 EnMin= -3705.13974370264 IErMin=12 ErrMin= 3.64D-08 + ErrMax= 3.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 6.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-05 0.619D-04-0.621D-04-0.397D-03-0.896D-03-0.186D-02 + Coeff-Com: -0.110D-02 0.995D-02 0.496D-01 0.131D+00 0.277D+00 0.537D+00 + Coeff: -0.159D-05 0.619D-04-0.621D-04-0.397D-03-0.896D-03-0.186D-02 + Coeff: -0.110D-02 0.995D-02 0.496D-01 0.131D+00 0.277D+00 0.537D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=2.78D-09 MaxDP=2.53D-07 DE=-1.08D-09 OVMax= 4.59D-07 + + Error on total polarization charges = 0.01439 + SCF Done: E(RB3LYP) = -3705.13974370 A.U. after 12 cycles + NFock= 12 Conv=0.28D-08 -V/T= 2.0040 + KE= 3.690227597018D+03 PE=-3.549760502922D+04 EE= 1.468494219478D+04 + Leave Link 502 at Thu Oct 7 04:22:08 2021, MaxMem= 4294967296 cpu: 25074.3 elap: 1610.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 225 + Leave Link 701 at Thu Oct 7 04:22:42 2021, MaxMem= 4294967296 cpu: 507.7 elap: 33.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 04:22:42 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 04:27:12 2021, MaxMem= 4294967296 cpu: 4037.1 elap: 269.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.05820029D+00 1.81613817D+00-1.76605643D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000035593 -0.000141113 -0.001064778 + 2 6 -0.000886373 0.000009091 0.001125903 + 3 6 -0.000518453 -0.000789408 -0.000689150 + 4 6 -0.002283605 -0.001107578 -0.000661349 + 5 6 -0.001147719 -0.000211582 0.001707098 + 6 6 -0.000030831 0.000582320 0.000378455 + 7 1 0.000054579 0.000025821 -0.000034515 + 8 1 -0.000028176 -0.000245345 -0.000096695 + 9 1 0.002048065 0.000310778 0.004134756 + 10 1 0.000598232 0.000222331 0.000749202 + 11 8 0.002026218 0.001884897 0.000344538 + 12 6 -0.004405876 0.000321279 0.000699653 + 13 1 0.000437105 0.002933278 0.001687318 + 14 1 0.000873893 0.002097089 -0.001111051 + 15 17 0.044033584 0.031709375 0.039559142 + 16 6 0.000871872 0.001174665 -0.003240099 + 17 7 -0.004839985 0.006425535 0.001703151 + 18 1 -0.000044527 -0.003704967 0.000405969 + 19 7 0.006824284 0.005001694 0.005113725 + 20 1 -0.002218523 -0.002589932 -0.001049619 + 21 6 -0.002054801 -0.000862648 0.001175143 + 22 6 0.003874254 -0.000961229 0.000057052 + 23 1 -0.000188427 -0.000833677 -0.000213617 + 24 6 0.000194124 -0.000365975 -0.001946121 + 25 6 -0.000940386 -0.001171708 0.000315713 + 26 1 -0.000138610 -0.000923161 0.000381511 + 27 1 -0.000499073 0.000667647 -0.000078184 + 28 6 0.000766775 0.000274358 -0.000496350 + 29 1 -0.000046716 0.000047505 0.000364657 + 30 1 -0.000020822 0.000131002 -0.000460587 + 31 1 0.000083453 0.000011502 -0.000076937 + 32 1 -0.000014779 -0.000302319 -0.000127974 + 33 1 0.000177061 0.000158100 0.000039048 + 34 1 -0.000162953 0.000032399 -0.000010947 + 35 6 0.002047406 -0.001744130 -0.003448341 + 36 1 -0.001860682 0.000317651 -0.001672406 + 37 6 0.006084381 0.000957988 0.005196115 + 38 6 0.000238325 -0.001564657 -0.000189578 + 39 6 -0.000273965 -0.000281102 0.000360687 + 40 1 -0.000189482 -0.000353494 -0.000196745 + 41 1 -0.000221493 0.000026350 -0.000524858 + 42 1 0.000048841 -0.000075312 -0.000073939 + 43 6 0.000369758 0.001483842 -0.001056337 + 44 1 0.004167492 -0.000546481 -0.002255578 + 45 1 0.000220600 0.000197528 -0.000761212 + 46 1 0.000060022 -0.000099392 0.000140150 + 47 6 0.000499127 -0.000119289 -0.000530146 + 48 1 -0.000169180 0.000110563 -0.000016807 + 49 1 -0.000014567 0.000222032 -0.000200917 + 50 1 -0.000093567 -0.000136825 0.000085489 + 51 8 0.005597033 0.000959411 -0.001951438 + 52 6 -0.000711182 -0.002448554 0.001230805 + 53 6 -0.000295574 -0.001453038 0.002460535 + 54 6 -0.000470751 0.000728552 0.000979587 + 55 6 -0.000090041 -0.000044527 -0.001145814 + 56 1 0.000199879 0.000212427 0.000013126 + 57 1 0.000010272 0.000630700 0.001245981 + 58 1 -0.000143170 0.000037594 -0.000224688 + 59 1 -0.000293539 0.000067614 0.000134465 + 60 1 -0.000072606 0.000123404 -0.000071144 + 61 1 0.000058018 -0.000046823 -0.000240988 + 62 7 0.000700451 0.003150473 -0.000623553 + 63 6 0.000089987 -0.000511022 0.000778368 + 64 1 -0.000135301 -0.000364964 -0.000485468 + 65 1 -0.000144167 -0.000234592 -0.000051622 + 66 1 0.000062983 0.000100197 -0.000092897 + 67 6 -0.001592652 0.000385880 -0.002199124 + 68 6 -0.000704605 0.000425285 -0.003002463 + 69 6 -0.000833082 -0.000580340 -0.000422218 + 70 6 -0.001152775 -0.000356924 -0.003700274 + 71 1 0.000314509 -0.000009996 0.000055799 + 72 6 0.000684808 0.001349645 -0.001039608 + 73 1 -0.000296480 -0.000265225 -0.000468587 + 74 6 0.000193976 -0.002325140 -0.000931714 + 75 1 0.000817823 0.000093336 -0.000926147 + 76 7 -0.001444948 -0.001451615 0.001104794 + 77 6 -0.000846668 0.000111584 0.002565741 + 78 6 -0.000853086 -0.000149677 -0.000498002 + 79 6 0.000972536 0.000299078 -0.001009636 + 80 6 -0.000317153 0.000661477 -0.000218487 + 81 1 0.000138690 0.000049525 -0.000044594 + 82 6 -0.000263714 0.000069060 0.000270437 + 83 1 -0.000080493 0.000116900 -0.000109666 + 84 1 -0.000364602 -0.000033402 0.000249311 + 85 1 -0.000719697 -0.000336285 0.000095006 + 86 6 -0.002191265 0.002825774 -0.001350810 + 87 8 0.000920959 -0.001138914 0.000623287 + 88 6 -0.001659067 -0.000279531 -0.000293286 + 89 1 0.000319902 0.000098173 -0.000281792 + 90 1 -0.000257721 -0.000259213 0.000156117 + 91 6 0.000234088 -0.000411404 0.000306776 + 92 1 0.000174699 0.000074199 0.000017070 + 93 1 -0.000353293 0.000324817 0.000237580 + 94 1 -0.000004449 -0.000012303 -0.000136487 + 95 8 0.000741306 -0.000840479 0.000831707 + 96 6 0.000615025 -0.003014963 -0.000352391 + 97 6 -0.000146161 0.001087550 -0.001530269 + 98 6 -0.000322169 0.000061293 0.000009751 + 99 6 -0.001462911 0.000303687 -0.000540385 + 100 1 -0.001652522 0.000264107 0.003691845 + 101 6 -0.000230296 0.000818582 0.000720266 + 102 1 -0.000274750 -0.000074829 -0.000101935 + 103 6 -0.003089384 -0.002856387 -0.000671176 + 104 6 0.001344025 -0.000164514 0.000020268 + 105 1 -0.000053966 0.000009805 0.000028003 + 106 6 -0.001495558 -0.001384053 -0.000599115 + 107 1 -0.000119856 0.000846362 0.002459077 + 108 6 0.000125382 0.000462895 0.000589187 + 109 6 0.000585720 0.000030477 -0.000022557 + 110 1 0.000281521 0.000245859 0.000021062 + 111 1 -0.000036327 0.000024705 0.000011127 + 112 1 0.000014540 -0.000038292 0.000028500 + 113 6 -0.001331506 0.002576956 -0.001048254 + 114 1 -0.000847620 0.000775924 0.000659622 + 115 16 0.001737738 -0.001159693 -0.001135224 + 116 6 0.004683886 0.009821431 0.013141049 + 117 1 0.001804560 0.001890744 -0.004746219 + 118 8 -0.004809797 -0.011811937 -0.004313330 + 119 6 -0.018747727 -0.047126080 -0.039218361 + 120 1 0.004969471 0.007375908 0.004504960 + 121 6 0.030760911 0.039515091 0.023918833 + 122 6 0.000278961 0.005204961 0.004383136 + 123 1 -0.000692011 -0.000736478 -0.000078342 + 124 1 0.000643609 -0.002432564 -0.001288429 + 125 1 -0.000369631 -0.000598007 -0.000180808 + 126 6 -0.063660108 -0.022690641 -0.023493056 + 127 1 0.006566608 -0.011579418 -0.006999655 + 128 1 -0.002902966 -0.001358475 -0.003947251 + 129 1 0.001281192 -0.000834970 -0.001106993 + 130 1 -0.004357776 0.000114664 0.007358346 + 131 6 -0.000922980 0.000644091 -0.002719279 + 132 6 0.000360755 -0.000415728 -0.001768749 + 133 1 0.003796623 -0.001376202 0.000907013 + 134 1 0.000151419 0.000032097 0.000156577 + 135 6 -0.000510606 0.000029326 -0.001552239 + 136 6 -0.000473375 0.000048998 0.000029111 + 137 1 -0.000783802 -0.000163106 -0.000583204 + 138 1 0.000010549 0.000084395 0.000083867 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.063660108 RMS 0.006688249 + Leave Link 716 at Thu Oct 7 04:27:12 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.080234042 RMS 0.008357932 + Search for a local minimum. + Step number 13 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .83353D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 9 8 11 10 12 + 13 + DE= -1.45D-02 DEPred=-2.57D-02 R= 5.67D-01 + TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 3.0000D-01 9.0706D-01 + Trust test= 5.67D-01 RLast= 3.02D-01 DXMaxT set to 3.00D-01 + ITU= 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00133 0.00233 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00313 0.00339 0.00358 0.00388 0.00405 + Eigenvalues --- 0.00414 0.00496 0.00511 0.00604 0.00641 + Eigenvalues --- 0.00697 0.00819 0.00856 0.00882 0.00986 + Eigenvalues --- 0.00989 0.01036 0.01084 0.01124 0.01169 + Eigenvalues --- 0.01239 0.01266 0.01393 0.01401 0.01437 + Eigenvalues --- 0.01492 0.01585 0.01618 0.01650 0.01677 + Eigenvalues --- 0.01697 0.01767 0.01777 0.01779 0.01789 + Eigenvalues --- 0.01794 0.01801 0.01812 0.01816 0.01854 + Eigenvalues --- 0.01892 0.01945 0.01981 0.01991 0.02000 + Eigenvalues --- 0.02003 0.02010 0.02012 0.02015 0.02032 + Eigenvalues --- 0.02063 0.02066 0.02078 0.02102 0.02103 + Eigenvalues --- 0.02114 0.02119 0.02124 0.02130 0.02135 + Eigenvalues --- 0.02137 0.02144 0.02149 0.02154 0.02156 + Eigenvalues --- 0.02159 0.02164 0.02171 0.02176 0.02178 + Eigenvalues --- 0.02182 0.02190 0.02195 0.02225 0.02241 + Eigenvalues --- 0.02255 0.02264 0.02276 0.02314 0.02635 + Eigenvalues --- 0.02774 0.03016 0.03091 0.03171 0.03523 + Eigenvalues --- 0.03597 0.03811 0.03953 0.04075 0.04262 + Eigenvalues --- 0.04272 0.04374 0.04508 0.04544 0.04648 + Eigenvalues --- 0.04698 0.04736 0.04813 0.04857 0.04901 + Eigenvalues --- 0.04999 0.05080 0.05154 0.05184 0.05224 + Eigenvalues --- 0.05264 0.05325 0.05333 0.05402 0.05431 + Eigenvalues --- 0.05461 0.05497 0.05557 0.05567 0.05593 + Eigenvalues --- 0.05619 0.05621 0.05645 0.05677 0.05716 + Eigenvalues --- 0.05737 0.05752 0.05765 0.05798 0.05815 + Eigenvalues --- 0.05974 0.06101 0.06102 0.06328 0.06411 + Eigenvalues --- 0.06424 0.06659 0.06903 0.06934 0.06968 + Eigenvalues --- 0.07138 0.07200 0.07566 0.07820 0.07873 + Eigenvalues --- 0.07928 0.07952 0.08190 0.08437 0.08523 + Eigenvalues --- 0.08564 0.08816 0.08969 0.09300 0.09833 + Eigenvalues --- 0.10680 0.10842 0.10912 0.11202 0.11238 + Eigenvalues --- 0.11724 0.11971 0.11985 0.12218 0.12685 + Eigenvalues --- 0.13503 0.13616 0.14289 0.14665 0.14767 + Eigenvalues --- 0.15295 0.15573 0.15637 0.15898 0.15938 + Eigenvalues --- 0.15979 0.15982 0.15987 0.15990 0.15990 + Eigenvalues --- 0.15994 0.15995 0.15995 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16008 0.16022 0.16074 0.16158 + Eigenvalues --- 0.16618 0.17677 0.17793 0.18292 0.18568 + Eigenvalues --- 0.19505 0.20125 0.20208 0.20989 0.21401 + Eigenvalues --- 0.21625 0.21919 0.21973 0.22000 0.22004 + Eigenvalues --- 0.22267 0.22298 0.22429 0.22591 0.22666 + Eigenvalues --- 0.22679 0.23122 0.23444 0.23506 0.23701 + Eigenvalues --- 0.23782 0.24050 0.24348 0.24392 0.24468 + Eigenvalues --- 0.24591 0.24699 0.24720 0.24731 0.24811 + Eigenvalues --- 0.24882 0.24949 0.24983 0.24988 0.24994 + Eigenvalues --- 0.25015 0.25564 0.26264 0.26521 0.27033 + Eigenvalues --- 0.27415 0.27763 0.27919 0.28400 0.28546 + Eigenvalues --- 0.28656 0.28768 0.29021 0.29214 0.29314 + Eigenvalues --- 0.29328 0.29393 0.29451 0.29802 0.29935 + Eigenvalues --- 0.31129 0.31735 0.32403 0.33099 0.33402 + Eigenvalues --- 0.33521 0.33529 0.33606 0.33668 0.33702 + Eigenvalues --- 0.33816 0.33853 0.33876 0.33881 0.33895 + Eigenvalues --- 0.33909 0.33925 0.33926 0.33930 0.33949 + Eigenvalues --- 0.33953 0.33996 0.34007 0.34008 0.34012 + Eigenvalues --- 0.34023 0.34055 0.34070 0.34085 0.34102 + Eigenvalues --- 0.34105 0.34108 0.34118 0.34140 0.34149 + Eigenvalues --- 0.34151 0.34156 0.34207 0.34209 0.34224 + Eigenvalues --- 0.34238 0.34252 0.34345 0.34361 0.34393 + Eigenvalues --- 0.34477 0.34561 0.34607 0.34636 0.34695 + Eigenvalues --- 0.34830 0.34886 0.34895 0.34899 0.34927 + Eigenvalues --- 0.34951 0.34983 0.34989 0.35006 0.35008 + Eigenvalues --- 0.35015 0.35020 0.35029 0.35056 0.35091 + Eigenvalues --- 0.35118 0.35138 0.35158 0.35211 0.35424 + Eigenvalues --- 0.35480 0.35486 0.35559 0.35590 0.36173 + Eigenvalues --- 0.36317 0.36409 0.36649 0.36738 0.37167 + Eigenvalues --- 0.38544 0.38805 0.39189 0.39530 0.39766 + Eigenvalues --- 0.39970 0.40302 0.40458 0.40652 0.40904 + Eigenvalues --- 0.40985 0.41834 0.41923 0.41975 0.42082 + Eigenvalues --- 0.42288 0.42573 0.42758 0.42795 0.42819 + Eigenvalues --- 0.43033 0.44298 0.44591 0.44701 0.45697 + Eigenvalues --- 0.46511 0.46815 0.46935 0.47571 0.47842 + Eigenvalues --- 0.47863 0.48062 0.48280 0.49031 0.49098 + Eigenvalues --- 0.49156 0.49500 0.49638 0.53221 0.53698 + Eigenvalues --- 0.54326 0.56850 0.57381 0.80843 0.95225 + Eigenvalues --- 0.99015 2.05004 3.77849 11.54970 25.17309 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-8.32577926D-02 EMin= 1.32997113D-03 + Quartic linear search produced a step of -0.13564. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.508 + Iteration 1 RMS(Cart)= 0.22537026 RMS(Int)= 0.00312478 + Iteration 2 RMS(Cart)= 0.01770130 RMS(Int)= 0.00028656 + Iteration 3 RMS(Cart)= 0.00009410 RMS(Int)= 0.00028571 + Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028571 + Iteration 1 RMS(Cart)= 0.00009805 RMS(Int)= 0.00005947 + Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00006630 + Iteration 3 RMS(Cart)= 0.00002396 RMS(Int)= 0.00007351 + Iteration 4 RMS(Cart)= 0.00001208 RMS(Int)= 0.00007770 + Iteration 5 RMS(Cart)= 0.00000608 RMS(Int)= 0.00007990 + Iteration 6 RMS(Cart)= 0.00000305 RMS(Int)= 0.00008103 + Iteration 7 RMS(Cart)= 0.00000153 RMS(Int)= 0.00008159 + Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00008188 + ITry= 1 IFail=0 DXMaxC= 1.77D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63651 0.00002 -0.00028 0.00556 0.00529 2.64179 + R2 2.63990 -0.00107 -0.00005 0.00268 0.00262 2.64252 + R3 2.05710 0.00002 0.00004 -0.00022 -0.00018 2.05692 + R4 2.63233 -0.00038 0.00030 -0.00072 -0.00042 2.63191 + R5 2.05595 -0.00003 0.00008 -0.00047 -0.00039 2.05556 + R6 2.64610 0.00171 -0.00128 0.00525 0.00397 2.65007 + R7 2.59903 0.00148 -0.00038 0.00791 0.00761 2.60664 + R8 2.63241 -0.00506 -0.00034 0.00602 0.00568 2.63809 + R9 2.85074 -0.00074 0.00086 -0.01170 -0.01094 2.83980 + R10 2.63795 -0.00015 0.00037 -0.00402 -0.00366 2.63429 + R11 2.04877 -0.00428 -0.00007 0.00196 0.00189 2.05066 + R12 2.05611 -0.00068 -0.00019 0.00320 0.00300 2.05911 + R13 2.73236 0.00000 -0.00017 0.00277 0.00250 2.73486 + R14 2.07002 0.00012 -0.00002 0.00004 0.00002 2.07004 + R15 2.06287 -0.00014 -0.00018 0.00074 0.00056 2.06343 + R16 2.89753 -0.00451 -0.00369 0.01343 0.00981 2.90733 + R17 4.70630 0.01750 -0.00198 0.08427 0.08468 4.79098 + R18 3.96842 0.01112 0.00000 0.00000 0.00000 3.96842 + R19 4.59226 0.03277 -0.00996 0.13632 0.12735 4.71961 + R20 3.96843 0.01463 0.00000 0.00000 0.00000 3.96843 + R21 2.56202 0.00244 0.00039 -0.00073 -0.00034 2.56168 + R22 2.56621 0.01186 0.00086 0.00036 0.00122 2.56743 + R23 3.19981 0.00072 -0.00013 0.00095 0.00082 3.20063 + R24 1.91803 0.00038 -0.00091 0.00376 0.00285 1.92088 + R25 2.73299 0.01248 0.00085 0.00562 0.00647 2.73946 + R26 1.92510 -0.00128 -0.00149 0.00862 0.00713 1.93223 + R27 2.76657 0.00713 0.00091 -0.00030 0.00061 2.76718 + R28 2.91132 0.00109 0.00025 -0.00070 -0.00044 2.91088 + R29 2.06256 -0.00027 -0.00030 0.00183 0.00153 2.06408 + R30 2.90905 0.02084 0.00105 0.01489 0.01593 2.92498 + R31 2.88219 -0.00111 -0.00024 0.00032 0.00008 2.88227 + R32 2.08096 0.00078 0.00034 -0.00120 -0.00086 2.08010 + R33 2.07482 0.00001 0.00007 -0.00031 -0.00025 2.07458 + R34 2.88367 -0.00240 -0.00009 -0.00142 -0.00153 2.88215 + R35 2.07334 0.00003 -0.00007 0.00048 0.00041 2.07375 + R36 2.07167 0.00045 -0.00003 0.00048 0.00045 2.07212 + R37 2.91127 0.00058 0.00023 -0.00066 -0.00043 2.91084 + R38 2.89149 -0.01102 -0.00031 -0.00756 -0.00785 2.88364 + R39 2.07432 -0.00005 0.00002 -0.00018 -0.00015 2.07417 + R40 2.08033 -0.00007 -0.00004 0.00016 0.00012 2.08045 + R41 2.07432 -0.00007 -0.00002 0.00008 0.00006 2.07438 + R42 2.08147 -0.00005 0.00000 -0.00006 -0.00006 2.08141 + R43 2.06216 0.00132 0.00002 0.00005 0.00007 2.06223 + R44 2.90700 -0.00319 0.00084 -0.01014 -0.00930 2.89769 + R45 2.95759 0.00025 0.00059 -0.00513 -0.00453 2.95306 + R46 2.34907 0.00415 0.00076 -0.01287 -0.01211 2.33696 + R47 2.53659 0.01331 0.00038 -0.00724 -0.00686 2.52973 + R48 2.90304 -0.00022 0.00005 -0.00056 -0.00051 2.90254 + R49 2.90670 -0.00374 -0.00045 0.00044 -0.00001 2.90669 + R50 2.90911 -0.00015 -0.00009 0.00060 0.00051 2.90962 + R51 2.07179 0.00037 -0.00002 0.00029 0.00026 2.07205 + R52 2.07389 0.00043 0.00001 -0.00012 -0.00011 2.07378 + R53 2.07326 -0.00002 -0.00002 0.00011 0.00009 2.07335 + R54 2.07712 -0.00470 -0.00073 0.00326 0.00252 2.07965 + R55 2.06760 0.00001 -0.00016 0.00103 0.00087 2.06846 + R56 2.07475 0.00011 0.00006 -0.00039 -0.00034 2.07442 + R57 2.07459 0.00008 -0.00003 0.00015 0.00012 2.07471 + R58 2.07230 -0.00006 0.00006 -0.00034 -0.00028 2.07203 + R59 2.07399 -0.00005 -0.00002 0.00008 0.00006 2.07405 + R60 2.99353 0.00987 -0.00233 0.02533 0.02300 3.01653 + R61 2.93878 0.00012 0.00020 -0.00029 -0.00010 2.93868 + R62 2.82593 0.01877 0.00107 -0.00376 -0.00270 2.82324 + R63 2.89511 0.00043 -0.00004 0.00029 0.00025 2.89536 + R64 2.89456 -0.00047 -0.00052 -0.00007 -0.00059 2.89397 + R65 2.88129 -0.00571 -0.00043 0.00321 0.00278 2.88407 + R66 2.07625 0.00026 0.00000 0.00008 0.00007 2.07632 + R67 2.06333 0.00070 -0.00007 0.00062 0.00055 2.06389 + R68 2.79072 0.00194 0.00013 -0.00317 -0.00303 2.78769 + R69 2.88757 -0.00588 -0.00048 0.00326 0.00280 2.89037 + R70 2.07524 -0.00010 0.00003 -0.00019 -0.00016 2.07508 + R71 2.06743 0.00000 -0.00002 0.00010 0.00008 2.06752 + R72 2.06995 0.00008 0.00000 0.00004 0.00004 2.06999 + R73 2.07238 -0.00003 -0.00002 0.00007 0.00005 2.07244 + R74 2.06725 -0.00036 0.00004 -0.00029 -0.00025 2.06700 + R75 2.07070 0.00019 -0.00003 0.00036 0.00033 2.07103 + R76 2.07164 0.00012 0.00003 -0.00008 -0.00005 2.07159 + R77 2.60227 -0.00045 0.00001 0.00083 0.00085 2.60311 + R78 2.69078 -0.00099 -0.00044 0.00114 0.00071 2.69149 + R79 2.68750 -0.00095 -0.00014 -0.00487 -0.00502 2.68248 + R80 2.05245 0.00027 -0.00016 0.00330 0.00314 2.05559 + R81 2.59391 -0.00164 -0.00002 0.00064 0.00061 2.59452 + R82 2.05355 -0.00021 -0.00001 -0.00020 -0.00021 2.05334 + R83 2.70383 -0.00222 -0.00019 -0.00099 -0.00118 2.70265 + R84 2.68504 0.00003 0.00010 -0.00153 -0.00143 2.68362 + R85 2.68105 0.00163 0.00021 0.00160 0.00181 2.68286 + R86 2.05789 -0.00062 -0.00008 -0.00005 -0.00013 2.05776 + R87 2.68352 -0.00210 -0.00018 -0.00069 -0.00087 2.68265 + R88 2.60752 0.00368 -0.00001 0.00396 0.00394 2.61146 + R89 2.64800 -0.00038 0.00065 -0.00327 -0.00262 2.64538 + R90 2.77577 -0.00262 0.00031 -0.00180 -0.00149 2.77427 + R91 2.63329 0.00176 0.00060 -0.00240 -0.00180 2.63149 + R92 2.79116 0.00463 -0.00012 0.00312 0.00300 2.79416 + R93 2.59625 -0.00062 -0.00033 0.00018 -0.00015 2.59610 + R94 2.82237 -0.00051 0.00015 -0.00133 -0.00118 2.82118 + R95 2.69556 0.00076 -0.00018 -0.00053 -0.00071 2.69485 + R96 2.76480 0.00037 0.00042 -0.00258 -0.00216 2.76264 + R97 2.04748 0.00002 -0.00002 0.00014 0.00012 2.04760 + R98 2.06949 0.00014 0.00002 -0.00002 -0.00001 2.06948 + R99 2.07130 0.00031 0.00002 0.00007 0.00009 2.07138 + R100 2.07334 -0.00078 -0.00028 0.00140 0.00113 2.07447 + R101 2.55397 0.00162 0.00021 -0.00019 0.00002 2.55399 + R102 2.30617 -0.00072 -0.00004 -0.00011 -0.00016 2.30601 + R103 2.72436 0.00103 0.00032 -0.00126 -0.00094 2.72342 + R104 2.07495 -0.00017 -0.00003 -0.00001 -0.00004 2.07492 + R105 2.07164 -0.00014 0.00000 -0.00017 -0.00018 2.07147 + R106 2.85741 0.00037 0.00011 -0.00037 -0.00025 2.85716 + R107 2.07328 -0.00014 -0.00001 -0.00003 -0.00004 2.07325 + R108 2.07181 -0.00029 -0.00026 0.00126 0.00100 2.07281 + R109 2.07250 -0.00010 -0.00003 0.00012 0.00009 2.07259 + R110 2.61034 -0.00060 -0.00026 0.00080 0.00055 2.61088 + R111 2.68786 0.00146 -0.00007 0.00079 0.00072 2.68859 + R112 2.67388 0.00482 -0.00041 0.00415 0.00374 2.67762 + R113 2.05077 -0.00382 -0.00031 -0.00094 -0.00125 2.04952 + R114 2.59730 -0.00213 0.00029 -0.00231 -0.00203 2.59528 + R115 2.05577 0.00014 0.00003 0.00000 0.00002 2.05579 + R116 2.68400 0.00048 0.00019 -0.00047 -0.00028 2.68372 + R117 2.70450 -0.00004 0.00003 -0.00034 -0.00031 2.70419 + R118 2.68464 -0.00252 0.00036 -0.00305 -0.00269 2.68194 + R119 2.05841 0.00006 0.00000 0.00006 0.00006 2.05846 + R120 2.59909 0.00023 -0.00008 0.00079 0.00071 2.59981 + R121 2.05073 -0.00197 0.00028 -0.00167 -0.00139 2.04934 + R122 2.68467 0.00023 -0.00010 0.00060 0.00050 2.68517 + R123 2.67782 -0.00122 0.00015 -0.00127 -0.00112 2.67670 + R124 2.05670 0.00000 0.00001 -0.00005 -0.00004 2.05667 + R125 2.60289 -0.00064 0.00005 -0.00014 -0.00009 2.60280 + R126 2.05884 0.00003 -0.00001 0.00004 0.00003 2.05887 + R127 2.05748 0.00005 0.00000 -0.00001 0.00000 2.05748 + R128 2.06784 -0.00017 0.00029 -0.00184 -0.00154 2.06630 + R129 2.08140 -0.00421 0.00126 -0.01029 -0.00902 2.07238 + R130 2.65311 0.00416 0.00430 -0.02330 -0.01901 2.63410 + R131 3.02356 -0.00155 0.00000 0.00000 0.00000 3.02356 + R132 1.88171 0.00234 0.00096 -0.01731 -0.01635 1.86536 + R133 2.03173 0.00325 -0.00519 0.03511 0.02992 2.06166 + R134 2.85592 -0.00173 0.00358 -0.00792 -0.00623 2.84969 + R135 2.84005 0.00171 -0.00165 0.01393 0.01228 2.85234 + R136 2.83843 0.00286 -0.00008 0.00723 0.00559 2.84402 + R137 2.07526 -0.00047 0.00010 -0.00139 -0.00129 2.07396 + R138 2.07452 0.00061 -0.00022 0.00072 0.00050 2.07502 + R139 2.06068 0.00012 0.00004 -0.00021 -0.00017 2.06051 + R140 2.10302 -0.00602 0.00412 -0.03128 -0.02716 2.07586 + R141 2.04356 -0.00152 0.00121 -0.00848 -0.00692 2.03663 + R142 2.07338 0.00088 -0.00040 0.00265 0.00225 2.07563 + R143 2.59992 -0.00048 -0.00015 0.00129 0.00113 2.60105 + R144 2.05659 -0.00400 -0.00054 -0.00069 -0.00123 2.05536 + R145 2.05585 -0.00012 -0.00002 0.00007 0.00004 2.05589 + R146 2.67551 -0.00137 -0.00011 0.00057 0.00046 2.67597 + R147 2.60177 -0.00055 -0.00006 -0.00015 -0.00021 2.60156 + R148 2.05770 -0.00062 -0.00009 0.00138 0.00128 2.05898 + R149 2.05706 -0.00006 -0.00001 0.00005 0.00004 2.05710 + A1 2.09605 -0.00065 -0.00050 0.00474 0.00424 2.10029 + A2 2.08865 0.00034 0.00021 -0.00209 -0.00188 2.08677 + A3 2.09835 0.00031 0.00029 -0.00265 -0.00236 2.09599 + A4 2.07737 -0.00059 0.00002 -0.00015 -0.00011 2.07726 + A5 2.12757 0.00008 -0.00001 -0.00033 -0.00035 2.12722 + A6 2.07823 0.00051 -0.00001 0.00047 0.00045 2.07868 + A7 2.12220 0.00050 0.00065 -0.00660 -0.00599 2.11621 + A8 2.09282 -0.00054 0.00028 0.00302 0.00324 2.09605 + A9 2.06768 0.00004 -0.00093 0.00360 0.00277 2.07045 + A10 2.07110 -0.00081 -0.00055 0.00685 0.00634 2.07743 + A11 2.05465 -0.00272 0.00006 -0.00028 -0.00030 2.05435 + A12 2.15423 0.00359 0.00051 -0.00659 -0.00603 2.14820 + A13 2.10174 0.00116 0.00035 -0.00236 -0.00202 2.09972 + A14 2.07580 -0.00219 -0.00023 0.00247 0.00225 2.07805 + A15 2.10560 0.00104 -0.00012 -0.00008 -0.00020 2.10540 + A16 2.09757 0.00040 0.00003 -0.00246 -0.00244 2.09513 + A17 2.09459 -0.00080 -0.00015 0.00356 0.00341 2.09800 + A18 2.09100 0.00040 0.00012 -0.00110 -0.00097 2.09003 + A19 1.92485 0.00375 -0.00053 0.00334 0.00251 1.92736 + A20 1.86766 0.00286 -0.00124 0.00684 0.00540 1.87306 + A21 1.83807 0.00142 -0.00116 0.00958 0.00846 1.84653 + A22 1.96026 -0.00316 0.00245 -0.00688 -0.00424 1.95602 + A23 1.91946 -0.00137 0.00175 -0.01271 -0.01095 1.90851 + A24 1.89459 -0.00029 0.00015 -0.00260 -0.00238 1.89221 + A25 1.98032 0.00070 -0.00190 0.00581 0.00375 1.98407 + A26 1.18263 -0.00953 0.00454 -0.04755 -0.04429 1.13834 + A27 1.99832 -0.00528 -0.00230 0.02176 0.01945 2.01777 + A28 2.14004 -0.00069 0.00072 -0.01120 -0.01048 2.12956 + A29 2.14479 0.00614 0.00158 -0.01052 -0.00894 2.13585 + A30 2.03834 -0.00419 -0.00133 0.01000 0.00867 2.04701 + A31 2.16418 0.01229 0.00139 -0.01100 -0.00961 2.15457 + A32 2.04797 -0.01060 -0.00016 0.00169 0.00153 2.04951 + A33 1.98363 0.00687 -0.00153 0.03107 0.02952 2.01315 + A34 2.19378 -0.02490 0.00359 -0.05689 -0.05328 2.14050 + A35 1.97136 0.00821 -0.00233 0.01898 0.01671 1.98807 + A36 1.88997 -0.01669 -0.00287 -0.01210 -0.01521 1.87476 + A37 1.87854 -0.00945 0.00109 -0.02264 -0.02153 1.85702 + A38 1.90314 0.03196 0.00278 0.03903 0.04194 1.94508 + A39 1.90382 0.00227 0.00029 0.00571 0.00582 1.90964 + A40 1.95419 -0.00681 -0.00048 -0.00241 -0.00291 1.95129 + A41 1.93218 -0.00176 -0.00080 -0.00855 -0.00919 1.92300 + A42 1.99086 0.00280 0.00071 -0.00126 -0.00053 1.99033 + A43 1.89746 -0.00206 -0.00025 -0.00353 -0.00378 1.89368 + A44 1.88180 0.00051 -0.00024 0.00445 0.00419 1.88599 + A45 1.88562 0.00452 0.00011 0.00751 0.00760 1.89322 + A46 1.95170 -0.00645 -0.00038 -0.00831 -0.00867 1.94303 + A47 1.85073 0.00059 0.00001 0.00131 0.00134 1.85207 + A48 1.94591 -0.00501 -0.00015 -0.00378 -0.00392 1.94199 + A49 1.89552 0.00386 -0.00006 0.00357 0.00349 1.89901 + A50 1.97637 0.00179 0.00039 0.00010 0.00048 1.97685 + A51 1.84921 0.00027 0.00002 0.00048 0.00050 1.84972 + A52 1.88401 -0.00019 -0.00023 -0.00123 -0.00147 1.88254 + A53 1.90836 -0.00081 0.00002 0.00093 0.00094 1.90931 + A54 1.91228 0.00497 -0.00003 0.00883 0.00879 1.92106 + A55 1.91006 -0.00079 0.00012 -0.00238 -0.00227 1.90779 + A56 1.92568 -0.00230 -0.00011 -0.00291 -0.00300 1.92267 + A57 1.93572 -0.00065 0.00003 0.00125 0.00127 1.93700 + A58 1.91786 -0.00229 0.00004 -0.00628 -0.00622 1.91165 + A59 1.86182 0.00088 -0.00006 0.00117 0.00111 1.86293 + A60 1.91875 0.00073 -0.00012 -0.00259 -0.00271 1.91603 + A61 1.91176 0.00065 0.00007 0.00152 0.00160 1.91336 + A62 1.92227 -0.00100 -0.00008 0.00066 0.00058 1.92285 + A63 1.94030 -0.00042 -0.00005 -0.00099 -0.00104 1.93926 + A64 1.90727 -0.00010 0.00018 0.00196 0.00215 1.90942 + A65 1.86282 0.00009 -0.00001 -0.00046 -0.00047 1.86234 + A66 1.89189 -0.00665 -0.00063 0.00265 0.00201 1.89390 + A67 1.88533 0.03716 0.00079 0.00177 0.00254 1.88787 + A68 1.92757 -0.01024 0.00130 0.00023 0.00153 1.92910 + A69 1.92427 -0.00298 0.00092 0.00268 0.00360 1.92787 + A70 1.85290 0.00594 -0.00025 0.00137 0.00112 1.85401 + A71 1.98038 -0.02389 -0.00210 -0.00827 -0.01036 1.97001 + A72 2.06404 -0.01224 -0.00094 -0.02371 -0.02465 2.03939 + A73 2.11349 -0.05934 -0.00270 0.02740 0.02471 2.13819 + A74 2.10409 0.07069 0.00356 -0.00356 0.00000 2.10409 + A75 1.89359 -0.00181 -0.00030 0.00020 -0.00011 1.89348 + A76 1.97026 0.00293 0.00092 -0.00280 -0.00189 1.96837 + A77 1.87790 -0.00061 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so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 04:27:15 2021, MaxMem= 4294967296 cpu: 49.0 elap: 3.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 4.20D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.196754 -4.166661 -2.096236 + 2 6 0 -3.926208 -3.409669 -3.239960 + 3 6 0 -2.959780 -2.408915 -3.174786 + 4 6 0 -2.266743 -2.143201 -1.984952 + 5 6 0 -2.566047 -2.891540 -0.845100 + 6 6 0 -3.526671 -3.900325 -0.898126 + 7 1 0 -4.945493 -4.955546 -2.139065 + 8 1 0 -4.453066 -3.576084 -4.176944 + 9 1 0 -2.036104 -2.680693 0.078093 + 10 1 0 -3.747857 -4.483827 -0.004869 + 11 8 0 -2.694979 -1.629938 -4.281923 + 12 6 0 -2.681592 -0.228272 -3.921896 + 13 1 0 -3.625614 -0.014286 -3.409087 + 14 1 0 -2.649798 0.320680 -4.865259 + 15 17 0 -1.216010 2.523789 -3.690912 + 16 6 0 -0.679676 2.822017 0.393535 + 17 7 0 -1.867789 2.451463 -0.143754 + 18 1 0 -1.954281 2.491492 -1.155763 + 19 7 0 0.348396 2.948722 -0.485600 + 20 1 0 0.093953 2.861777 -1.472102 + 21 6 0 1.490760 3.832133 -0.243004 + 22 6 0 1.511287 4.879840 -1.372002 + 23 1 0 1.298995 4.329460 0.710379 + 24 6 0 4.082616 3.897337 -0.342492 + 25 6 0 2.770979 5.739358 -1.399126 + 26 1 0 1.425694 4.355927 -2.336276 + 27 1 0 0.608410 5.497480 -1.279577 + 28 6 0 4.006692 4.853436 -1.528344 + 29 1 0 4.941026 3.219561 -0.431958 + 30 1 0 4.251832 4.479865 0.570950 + 31 1 0 2.707713 6.449757 -2.233427 + 32 1 0 2.841906 6.337820 -0.477791 + 33 1 0 4.922591 5.456717 -1.574813 + 34 1 0 3.953169 4.286037 -2.470867 + 35 6 0 -3.089769 2.329545 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6.235921 -2.555874 2.492497 + 90 1 0 4.657632 -3.320017 2.741123 + 91 6 0 5.413027 -3.471029 0.697803 + 92 1 0 5.919251 -4.433316 0.844099 + 93 1 0 4.433337 -3.652299 0.239003 + 94 1 0 6.004682 -2.867738 -0.001398 + 95 8 0 4.285709 -1.095210 3.937930 + 96 6 0 3.392231 0.052492 -0.203616 + 97 6 0 2.550955 -1.036877 -0.323637 + 98 6 0 4.424886 0.233218 -1.165461 + 99 6 0 2.736363 -2.004944 -1.341564 + 100 1 0 1.746740 -1.179987 0.389827 + 101 6 0 4.604275 -0.665601 -2.188236 + 102 1 0 5.101967 1.079106 -1.067908 + 103 6 0 1.938776 -3.177819 -1.412876 + 104 6 0 3.781601 -1.816589 -2.300598 + 105 1 0 5.404502 -0.517630 -2.912319 + 106 6 0 2.151567 -4.112404 -2.399781 + 107 1 0 1.168588 -3.331015 -0.664941 + 108 6 0 3.968412 -2.794048 -3.314856 + 109 6 0 3.169600 -3.914980 -3.364642 + 110 1 0 1.534025 -5.007605 -2.441534 + 111 1 0 4.760704 -2.648302 -4.048383 + 112 1 0 3.323817 -4.659263 -4.144181 + 113 6 0 2.816579 3.036466 -0.172998 + 114 1 0 2.786287 2.313220 -0.992510 + 115 16 0 -0.493899 3.104789 2.053096 + 116 6 0 -1.155582 -1.132679 -2.034369 + 117 1 0 -0.291827 -1.649189 -2.470027 + 118 8 0 -0.740199 -0.624007 -0.804862 + 119 6 0 -1.522759 0.112853 -2.969159 + 120 1 0 -1.859635 0.776656 -2.171588 + 121 6 0 -0.277065 0.646361 -3.630710 + 122 6 0 0.064000 0.053733 -4.976343 + 123 1 0 0.260766 0.851397 -5.704016 + 124 1 0 1.011749 -0.487706 -4.856602 + 125 1 0 -0.690380 -0.623402 -5.377978 + 126 6 0 0.883911 1.363825 -2.996380 + 127 1 0 1.835665 1.069497 -3.459236 + 128 1 0 0.813250 2.426847 -3.159207 + 129 1 0 0.989733 1.152649 -1.923700 + 130 1 0 -1.556712 -0.402707 -0.296225 + 131 6 0 1.368281 -3.525966 2.002271 + 132 6 0 1.340227 -4.834919 1.577567 + 133 1 0 2.313623 -2.998954 2.109807 + 134 1 0 2.268075 -5.356700 1.352983 + 135 6 0 -1.079408 -4.863419 1.702153 + 136 6 0 0.104273 -5.508473 1.422742 + 137 1 0 -2.031052 -5.379812 1.580240 + 138 1 0 0.093416 -6.541661 1.080125 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0388152 0.0342046 0.0308629 + Leave Link 202 at Thu Oct 7 04:27:16 2021, MaxMem= 4294967296 cpu: 4.8 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13308.8899062740 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4052200420 Hartrees. + Nuclear repulsion after empirical dispersion term = 13308.4846862320 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7321 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.19D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 640 + GePol: Fraction of low-weight points (<1% of avg) = 8.74% + GePol: Cavity surface area = 899.706 Ang**2 + GePol: Cavity volume = 1285.542 Ang**3 + Leave Link 301 at Thu Oct 7 04:27:16 2021, MaxMem= 4294967296 cpu: 3.2 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.50D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1271 1267 1271 1271 1271 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 04:27:29 2021, MaxMem= 4294967296 cpu: 194.7 elap: 12.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 04:27:30 2021, MaxMem= 4294967296 cpu: 10.5 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.989116 -0.030747 0.050906 -0.134586 Ang= -16.92 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.04310107927 + Leave Link 401 at Thu Oct 7 04:27:53 2021, MaxMem= 4294967296 cpu: 342.3 elap: 23.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 160791123. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 4604. + Iteration 1 A*A^-1 deviation from orthogonality is 5.98D-15 for 7314 6894. + Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 7294. + Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 7320 146. + E= -3705.02153544155 + DIIS: error= 7.22D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.02153544155 IErMin= 1 ErrMin= 7.22D-03 + ErrMax= 7.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02 + IDIUse=3 WtCom= 9.28D-01 WtEn= 7.22D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.500 Goal= None Shift= 0.000 + GapD= 0.500 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.98D-04 MaxDP=2.36D-02 OVMax= 4.36D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.97D-04 CP: 9.97D-01 + E= -3705.15200425601 Delta-E= -0.130468814459 Rises=F Damp=F + DIIS: error= 1.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.15200425601 IErMin= 2 ErrMin= 1.00D-03 + ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 8.27D-02 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 + Coeff-Com: -0.421D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.417D-01 0.104D+01 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=9.57D-05 MaxDP=7.25D-03 DE=-1.30D-01 OVMax= 2.12D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.46D-05 CP: 9.97D-01 1.03D+00 + E= -3705.15136407587 Delta-E= 0.000640180140 Rises=F Damp=F + DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.15200425601 IErMin= 2 ErrMin= 1.00D-03 + ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 1.23D-03 + IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01 + Coeff-Com: -0.377D-01 0.647D+00 0.391D+00 + Coeff-En: 0.000D+00 0.585D+00 0.415D+00 + Coeff: -0.822D-02 0.599D+00 0.410D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=6.20D-05 MaxDP=5.48D-03 DE= 6.40D-04 OVMax= 1.93D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.02D-05 CP: 9.97D-01 1.04D+00 4.34D-01 + E= -3705.15380810491 Delta-E= -0.002444029036 Rises=F Damp=F + DIIS: error= 4.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.15380810491 IErMin= 4 ErrMin= 4.07D-04 + ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.23D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03 + Coeff-Com: -0.142D-01 0.197D+00 0.237D+00 0.580D+00 + Coeff-En: 0.000D+00 0.000D+00 0.264D-01 0.974D+00 + Coeff: -0.141D-01 0.197D+00 0.236D+00 0.582D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.61D-03 DE=-2.44D-03 OVMax= 5.21D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.11D-05 CP: 9.97D-01 1.05D+00 5.22D-01 7.30D-01 + E= -3705.15397160768 Delta-E= -0.000163502769 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.15397160768 IErMin= 5 ErrMin= 1.22D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.71D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: -0.187D-02 0.565D-02 0.701D-01 0.333D+00 0.593D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.227D-01 0.977D+00 + Coeff: -0.186D-02 0.564D-02 0.700D-01 0.333D+00 0.593D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=5.10D-06 MaxDP=7.56D-04 DE=-1.64D-04 OVMax= 9.41D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.18D-06 CP: 9.97D-01 1.05D+00 5.28D-01 8.05D-01 7.12D-01 + E= -3705.15398723324 Delta-E= -0.000015625559 Rises=F Damp=F + DIIS: error= 4.76D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.15398723324 IErMin= 6 ErrMin= 4.76D-05 + ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 1.78D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-03-0.162D-01 0.192D-01 0.144D+00 0.356D+00 0.496D+00 + Coeff: 0.268D-03-0.162D-01 0.192D-01 0.144D+00 0.356D+00 0.496D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=2.37D-04 DE=-1.56D-05 OVMax= 3.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.08D-06 CP: 9.97D-01 1.05D+00 5.30D-01 8.14D-01 7.29D-01 + CP: 5.65D-01 + E= -3705.15398923550 Delta-E= -0.000002002267 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.15398923550 IErMin= 7 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.52D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-03-0.104D-01 0.451D-02 0.524D-01 0.153D+00 0.299D+00 + Coeff-Com: 0.501D+00 + Coeff: 0.345D-03-0.104D-01 0.451D-02 0.524D-01 0.153D+00 0.299D+00 + Coeff: 0.501D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=7.38D-05 DE=-2.00D-06 OVMax= 1.39D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.63D-07 CP: 9.97D-01 1.05D+00 5.31D-01 8.14D-01 7.34D-01 + CP: 6.05D-01 5.79D-01 + E= -3705.15398945896 Delta-E= -0.000000223459 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.15398945896 IErMin= 8 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.408D-02 0.422D-03 0.135D-01 0.469D-01 0.113D+00 + Coeff-Com: 0.286D+00 0.544D+00 + Coeff: 0.166D-03-0.408D-02 0.422D-03 0.135D-01 0.469D-01 0.113D+00 + Coeff: 0.286D+00 0.544D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=2.07D-05 DE=-2.23D-07 OVMax= 5.36D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.40D-07 CP: 9.97D-01 1.05D+00 5.31D-01 8.15D-01 7.36D-01 + CP: 6.04D-01 6.34D-01 6.42D-01 + E= -3705.15398947926 Delta-E= -0.000000020296 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.15398947926 IErMin= 9 ErrMin= 1.63D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.459D-04-0.817D-03-0.454D-03-0.133D-03 0.401D-02 0.212D-01 + Coeff-Com: 0.919D-01 0.329D+00 0.556D+00 + Coeff: 0.459D-04-0.817D-03-0.454D-03-0.133D-03 0.401D-02 0.212D-01 + Coeff: 0.919D-01 0.329D+00 0.556D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=8.02D-08 MaxDP=7.41D-06 DE=-2.03D-08 OVMax= 1.75D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.09D-08 CP: 9.97D-01 1.05D+00 5.31D-01 8.15D-01 7.37D-01 + CP: 6.09D-01 6.41D-01 7.15D-01 6.47D-01 + E= -3705.15398948376 Delta-E= -0.000000004500 Rises=F Damp=F + DIIS: error= 3.55D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.15398948376 IErMin=10 ErrMin= 3.55D-07 + ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 3.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-05 0.933D-04-0.298D-03-0.181D-02-0.388D-02-0.325D-02 + Coeff-Com: 0.120D-01 0.107D+00 0.299D+00 0.592D+00 + Coeff: 0.331D-05 0.933D-04-0.298D-03-0.181D-02-0.388D-02-0.325D-02 + Coeff: 0.120D-01 0.107D+00 0.299D+00 0.592D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=2.58D-08 MaxDP=2.39D-06 DE=-4.50D-09 OVMax= 6.68D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.61D-08 CP: 9.97D-01 1.05D+00 5.31D-01 8.15D-01 7.37D-01 + CP: 6.10D-01 6.43D-01 7.24D-01 7.20D-01 6.82D-01 + E= -3705.15398948357 Delta-E= 0.000000000193 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.15398948376 IErMin=11 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 3.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-05 0.131D-03-0.143D-03-0.109D-02-0.272D-02-0.387D-02 + Coeff-Com: -0.889D-03 0.353D-01 0.130D+00 0.358D+00 0.485D+00 + Coeff: -0.208D-05 0.131D-03-0.143D-03-0.109D-02-0.272D-02-0.387D-02 + Coeff: -0.889D-03 0.353D-01 0.130D+00 0.358D+00 0.485D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=9.29D-09 MaxDP=8.30D-07 DE= 1.93D-10 OVMax= 2.47D-06 + + Error on total polarization charges = 0.01452 + SCF Done: E(RB3LYP) = -3705.15398948 A.U. after 11 cycles + NFock= 11 Conv=0.93D-08 -V/T= 2.0040 + KE= 3.690211276928D+03 PE=-3.527980989339D+04 EE= 1.457595994075D+04 + Leave Link 502 at Thu Oct 7 04:52:18 2021, MaxMem= 4294967296 cpu: 22736.5 elap: 1464.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 221 + Leave Link 701 at Thu Oct 7 04:53:01 2021, MaxMem= 4294967296 cpu: 636.1 elap: 42.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 04:53:01 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 04:57:17 2021, MaxMem= 4294967296 cpu: 3828.1 elap: 255.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.41956175D+00 1.38282919D+00-1.80218903D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000162667 0.000378579 -0.000044922 + 2 6 -0.000465353 -0.000780683 -0.000725786 + 3 6 -0.000937768 0.000634700 -0.001885904 + 4 6 0.002287758 -0.003768606 -0.000012438 + 5 6 -0.002064031 0.001016029 0.002802332 + 6 6 0.000873608 -0.000390156 0.001052100 + 7 1 0.000137434 -0.000031211 0.000134970 + 8 1 0.000161866 -0.000399580 -0.000077844 + 9 1 0.001325315 0.000208781 0.003960391 + 10 1 0.000367212 0.000419683 0.001308993 + 11 8 0.002055634 0.002104550 -0.001612144 + 12 6 -0.004238892 -0.001884026 -0.002232988 + 13 1 0.000103451 0.001445881 0.001826787 + 14 1 -0.000372090 0.000936333 -0.001067941 + 15 17 0.032929577 0.024681357 0.035396052 + 16 6 0.002219860 0.000825168 -0.001915919 + 17 7 -0.003562215 0.005976848 0.001778890 + 18 1 -0.000936224 -0.001394722 -0.001405283 + 19 7 0.006297545 0.005490159 -0.000773986 + 20 1 -0.000004154 0.001734347 -0.008883145 + 21 6 -0.003557044 0.001061271 0.003386590 + 22 6 0.001430527 -0.000196857 -0.000505634 + 23 1 -0.002051802 -0.000070365 0.001703138 + 24 6 -0.000384259 -0.000539728 -0.001880333 + 25 6 0.000272613 0.000458877 0.000677829 + 26 1 -0.000743425 0.000363927 0.000523860 + 27 1 -0.000098440 -0.000013956 -0.000240083 + 28 6 0.000302956 -0.000640023 -0.000169179 + 29 1 0.000140253 0.000200422 -0.000033622 + 30 1 0.000143068 0.000229738 -0.000309097 + 31 1 -0.000104690 0.000245007 -0.000023947 + 32 1 0.000358225 0.000020909 0.000013014 + 33 1 0.000080570 0.000019986 -0.000042161 + 34 1 -0.000136280 -0.000159991 -0.000021167 + 35 6 0.002446049 0.001648692 -0.004290761 + 36 1 -0.002299385 0.000557086 -0.001394735 + 37 6 0.003837712 0.007336259 0.005873195 + 38 6 0.000364126 -0.000263109 0.000391376 + 39 6 0.000180061 -0.000901266 0.000381348 + 40 1 0.000002763 -0.000151830 -0.000200322 + 41 1 -0.000263579 0.000037132 -0.000381795 + 42 1 -0.000010395 -0.000034352 -0.000088321 + 43 6 0.000199630 0.001379326 -0.000000609 + 44 1 0.003293948 0.000467146 -0.002632100 + 45 1 -0.000189842 0.000347858 -0.000081144 + 46 1 0.000052577 -0.000020174 0.000222331 + 47 6 0.000198152 -0.000223173 0.000086832 + 48 1 -0.000077654 -0.000165559 -0.000052258 + 49 1 -0.000241746 0.000082769 -0.000094994 + 50 1 -0.000043134 -0.000097820 0.000057196 + 51 8 0.003101653 -0.008726716 0.002927406 + 52 6 -0.000000299 -0.001787548 -0.000798362 + 53 6 -0.000879887 -0.001579408 0.002565274 + 54 6 -0.000061667 0.000893986 0.000635759 + 55 6 0.000189305 -0.000014922 -0.000729341 + 56 1 0.000058157 0.000339740 0.000126229 + 57 1 -0.000191071 0.000800319 0.001397247 + 58 1 -0.000009971 0.000162210 -0.000187557 + 59 1 -0.000182526 0.000213042 0.000022542 + 60 1 -0.000024295 0.000023862 -0.000078253 + 61 1 0.000204886 -0.000014593 -0.000172875 + 62 7 -0.000164940 0.002099696 -0.002300386 + 63 6 0.000555016 -0.001472205 -0.000315252 + 64 1 0.000004282 -0.000353848 -0.000780205 + 65 1 0.000147359 0.000005594 -0.000068019 + 66 1 0.000037447 0.000126227 -0.000258702 + 67 6 -0.000897441 0.000133689 -0.001244909 + 68 6 0.000646438 0.000412931 -0.002669214 + 69 6 0.000282940 -0.000773114 -0.000398595 + 70 6 -0.001037645 -0.000936357 -0.002512337 + 71 1 -0.000738755 0.000653966 -0.000087118 + 72 6 0.000121074 0.000812124 0.000305962 + 73 1 0.000039541 -0.000002924 0.000001350 + 74 6 -0.000315135 -0.000461441 -0.000070695 + 75 1 -0.000111549 0.000282691 0.000124325 + 76 7 -0.002720199 -0.002804968 0.001461078 + 77 6 0.001505414 -0.000659362 0.001268278 + 78 6 0.000547121 0.001422914 -0.000729439 + 79 6 0.000189035 0.000645737 -0.001790172 + 80 6 -0.000164994 0.000179692 0.000272333 + 81 1 0.000107789 0.000143776 0.000053325 + 82 6 -0.002398024 0.001758313 -0.001260904 + 83 1 -0.000515704 0.000089778 -0.000280752 + 84 1 -0.000945502 -0.000102104 0.000060657 + 85 1 -0.003390161 -0.000406884 -0.000382933 + 86 6 -0.000067544 0.000497419 -0.000514532 + 87 8 -0.000309408 -0.001763680 -0.001550410 + 88 6 -0.000037136 -0.000105634 -0.000040291 + 89 1 0.000175821 0.000146228 -0.000249460 + 90 1 0.000472009 -0.000302814 0.000139819 + 91 6 0.000279242 -0.000949149 0.000038442 + 92 1 0.000117839 -0.000037875 0.000018217 + 93 1 -0.000506731 -0.000118278 -0.000311603 + 94 1 0.000212726 -0.000081993 -0.000035647 + 95 8 0.000115367 -0.000506143 0.000702623 + 96 6 0.000374118 0.000473433 0.001320188 + 97 6 0.000240955 0.001032365 0.000612297 + 98 6 0.000159145 0.001330020 -0.000578991 + 99 6 0.000593752 0.001753809 -0.000119201 + 100 1 0.000452142 0.000248550 0.000378859 + 101 6 -0.000336016 0.000419129 0.001133386 + 102 1 -0.000019786 -0.000100879 -0.000255659 + 103 6 0.001810375 0.001114047 0.002084543 + 104 6 0.000362078 -0.000336443 0.000945987 + 105 1 -0.000062706 0.000018283 -0.000068466 + 106 6 0.000309553 0.000260823 0.000092146 + 107 1 0.001486283 0.000412689 0.000139127 + 108 6 0.000187007 -0.000014056 -0.000226251 + 109 6 -0.000445183 -0.000135452 0.000168282 + 110 1 0.000038423 -0.000117132 -0.000016639 + 111 1 0.000065204 0.000107211 -0.000094511 + 112 1 -0.000035808 0.000004084 -0.000043381 + 113 6 0.003303340 0.001222823 -0.000019228 + 114 1 -0.000117131 0.000474730 0.001383860 + 115 16 0.007148824 -0.003635754 -0.002215940 + 116 6 -0.004099775 0.005972085 0.015087275 + 117 1 -0.003474260 -0.001465341 0.000580364 + 118 8 -0.006331868 -0.008975409 -0.005205444 + 119 6 -0.007658997 -0.038104112 -0.035996960 + 120 1 0.001037625 -0.000542755 0.009505213 + 121 6 0.025429876 0.037145386 0.020394776 + 122 6 -0.001485670 0.004660519 0.000491243 + 123 1 -0.000596974 -0.000390413 -0.000674568 + 124 1 0.000945889 -0.002285047 -0.000538822 + 125 1 0.001001674 -0.000156050 -0.000816679 + 126 6 -0.041413411 -0.030112242 -0.022400618 + 127 1 0.000600405 -0.006586221 -0.001330406 + 128 1 -0.010569489 -0.000430167 -0.002311823 + 129 1 0.003002192 -0.002781935 0.003022858 + 130 1 -0.002644693 0.004082373 -0.001764638 + 131 6 -0.000010842 0.000395362 -0.001452529 + 132 6 0.000154340 -0.000602533 -0.001513945 + 133 1 -0.000136878 -0.000363315 0.000188090 + 134 1 -0.000378170 0.000241334 0.000243832 + 135 6 -0.000161578 -0.000150437 -0.000720665 + 136 6 -0.000478124 -0.000117932 0.000071540 + 137 1 -0.000717915 -0.000049754 -0.000279756 + 138 1 -0.000085225 0.000020714 0.000001696 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.041413411 RMS 0.005592766 + Leave Link 716 at Thu Oct 7 04:57:17 2021, MaxMem= 4294967296 cpu: 4.4 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.092496517 RMS 0.008904942 + Search for a local minimum. + Step number 14 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .88862D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 13 14 + DE= -1.42D-02 DEPred=-3.66D-02 R= 3.89D-01 + Trust test= 3.89D-01 RLast= 4.19D-01 DXMaxT set to 3.00D-01 + ITU= 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00208 0.00230 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00314 0.00339 0.00363 0.00395 0.00412 + Eigenvalues --- 0.00432 0.00497 0.00604 0.00639 0.00694 + Eigenvalues --- 0.00698 0.00856 0.00874 0.00948 0.00975 + Eigenvalues --- 0.00990 0.01075 0.01081 0.01127 0.01169 + Eigenvalues --- 0.01242 0.01325 0.01381 0.01413 0.01437 + Eigenvalues --- 0.01494 0.01541 0.01589 0.01651 0.01668 + Eigenvalues --- 0.01716 0.01770 0.01778 0.01786 0.01792 + Eigenvalues --- 0.01796 0.01803 0.01819 0.01824 0.01853 + Eigenvalues --- 0.01948 0.01963 0.01985 0.01997 0.02002 + Eigenvalues --- 0.02003 0.02011 0.02013 0.02022 0.02048 + Eigenvalues --- 0.02064 0.02067 0.02076 0.02077 0.02102 + Eigenvalues --- 0.02113 0.02119 0.02122 0.02124 0.02135 + Eigenvalues --- 0.02136 0.02142 0.02149 0.02154 0.02155 + Eigenvalues --- 0.02159 0.02164 0.02171 0.02175 0.02178 + Eigenvalues --- 0.02178 0.02185 0.02217 0.02232 0.02253 + Eigenvalues --- 0.02263 0.02267 0.02309 0.02419 0.02674 + Eigenvalues --- 0.02964 0.03046 0.03094 0.03247 0.03529 + Eigenvalues --- 0.03608 0.03829 0.03943 0.04016 0.04232 + Eigenvalues --- 0.04275 0.04397 0.04455 0.04535 0.04651 + Eigenvalues --- 0.04683 0.04764 0.04816 0.04872 0.04911 + Eigenvalues --- 0.05011 0.05054 0.05139 0.05226 0.05264 + Eigenvalues --- 0.05327 0.05334 0.05360 0.05422 0.05460 + Eigenvalues --- 0.05484 0.05502 0.05511 0.05552 0.05561 + Eigenvalues --- 0.05588 0.05632 0.05672 0.05678 0.05728 + Eigenvalues --- 0.05743 0.05757 0.05762 0.05798 0.05943 + Eigenvalues --- 0.06070 0.06103 0.06231 0.06357 0.06407 + Eigenvalues --- 0.06462 0.06759 0.06907 0.06974 0.07045 + Eigenvalues --- 0.07135 0.07362 0.07560 0.07781 0.07905 + Eigenvalues --- 0.07950 0.07982 0.08169 0.08439 0.08550 + Eigenvalues --- 0.08617 0.08771 0.08991 0.09209 0.09908 + Eigenvalues --- 0.10682 0.10848 0.11110 0.11186 0.11442 + Eigenvalues --- 0.11710 0.11998 0.12202 0.12386 0.13360 + Eigenvalues --- 0.13483 0.13673 0.14383 0.14569 0.14704 + Eigenvalues --- 0.15484 0.15672 0.15789 0.15909 0.15979 + Eigenvalues --- 0.15985 0.15987 0.15989 0.15990 0.15993 + Eigenvalues --- 0.15994 0.15995 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16002 0.16013 0.16043 0.16061 0.16326 + Eigenvalues --- 0.17538 0.17670 0.17915 0.18528 0.19398 + Eigenvalues --- 0.20171 0.20262 0.20555 0.21374 0.21420 + Eigenvalues --- 0.21877 0.21970 0.21995 0.22000 0.22213 + Eigenvalues --- 0.22268 0.22376 0.22574 0.22651 0.22678 + Eigenvalues --- 0.23002 0.23326 0.23436 0.23506 0.23697 + Eigenvalues --- 0.23834 0.24341 0.24393 0.24433 0.24569 + Eigenvalues --- 0.24682 0.24719 0.24727 0.24765 0.24866 + Eigenvalues --- 0.24923 0.24952 0.24988 0.24990 0.25003 + Eigenvalues --- 0.25401 0.25566 0.26260 0.26501 0.27062 + Eigenvalues --- 0.27426 0.27739 0.28376 0.28502 0.28545 + Eigenvalues --- 0.28657 0.28771 0.29036 0.29214 0.29321 + Eigenvalues --- 0.29352 0.29411 0.29454 0.29857 0.31128 + Eigenvalues --- 0.31679 0.32090 0.32742 0.33055 0.33109 + Eigenvalues --- 0.33521 0.33529 0.33606 0.33667 0.33703 + Eigenvalues --- 0.33807 0.33854 0.33876 0.33881 0.33895 + Eigenvalues --- 0.33909 0.33922 0.33926 0.33930 0.33949 + Eigenvalues --- 0.33953 0.33980 0.34008 0.34009 0.34012 + Eigenvalues --- 0.34022 0.34055 0.34062 0.34070 0.34104 + Eigenvalues --- 0.34107 0.34115 0.34118 0.34138 0.34141 + Eigenvalues --- 0.34151 0.34153 0.34207 0.34209 0.34215 + Eigenvalues --- 0.34242 0.34287 0.34345 0.34392 0.34476 + Eigenvalues --- 0.34559 0.34600 0.34635 0.34691 0.34802 + Eigenvalues --- 0.34865 0.34886 0.34889 0.34897 0.34901 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35007 0.35015 + Eigenvalues --- 0.35018 0.35029 0.35056 0.35091 0.35102 + Eigenvalues --- 0.35118 0.35154 0.35205 0.35269 0.35444 + Eigenvalues --- 0.35485 0.35558 0.35590 0.35984 0.36180 + Eigenvalues --- 0.36397 0.36566 0.36648 0.36749 0.37175 + Eigenvalues --- 0.38743 0.39189 0.39475 0.39693 0.39773 + Eigenvalues --- 0.40111 0.40301 0.40451 0.40856 0.40945 + Eigenvalues --- 0.41672 0.41866 0.41935 0.42064 0.42111 + Eigenvalues --- 0.42294 0.42588 0.42757 0.42798 0.43021 + Eigenvalues --- 0.43279 0.44271 0.44600 0.44704 0.46059 + Eigenvalues --- 0.46544 0.46801 0.46948 0.47577 0.47841 + Eigenvalues --- 0.47872 0.48082 0.48600 0.49031 0.49096 + Eigenvalues --- 0.49170 0.49517 0.49627 0.52886 0.53772 + Eigenvalues --- 0.54326 0.57140 0.57602 0.81279 0.82393 + Eigenvalues --- 0.95240 1.81916 4.01668 11.71516 24.75412 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-9.03821046D-02 EMin= 2.08133073D-03 + Quartic linear search produced a step of -0.18921. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.556 + Iteration 1 RMS(Cart)= 0.12782175 RMS(Int)= 0.00935269 + Iteration 2 RMS(Cart)= 0.14147195 RMS(Int)= 0.00566613 + Iteration 3 RMS(Cart)= 0.14101506 RMS(Int)= 0.00230954 + Iteration 4 RMS(Cart)= 0.00683429 RMS(Int)= 0.00007189 + Iteration 5 RMS(Cart)= 0.00001715 RMS(Int)= 0.00007175 + Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007175 + Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000931 + Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00001040 + Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00001161 + Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001232 + Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001270 + Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001290 + ITry= 1 IFail=0 DXMaxC= 2.41D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.64179 -0.00229 -0.00100 0.00307 0.00207 2.64387 + R2 2.64252 -0.00210 -0.00050 0.00010 -0.00039 2.64213 + R3 2.05692 0.00011 0.00003 -0.00004 0.00000 2.05692 + R4 2.63191 0.00019 0.00008 -0.00073 -0.00066 2.63125 + R5 2.05556 0.00010 0.00007 -0.00020 -0.00013 2.05543 + R6 2.65007 -0.00030 -0.00075 0.00317 0.00240 2.65248 + R7 2.60664 -0.00168 -0.00144 0.00786 0.00642 2.61306 + R8 2.63809 -0.00594 -0.00107 -0.00241 -0.00349 2.63460 + R9 2.83980 0.00455 0.00207 -0.00411 -0.00204 2.83776 + R10 2.63429 0.00106 0.00069 -0.00230 -0.00161 2.63268 + R11 2.05066 -0.00389 -0.00036 -0.00321 -0.00356 2.04710 + R12 2.05911 -0.00125 -0.00057 0.00051 -0.00006 2.05906 + R13 2.73486 -0.00448 -0.00047 -0.00266 -0.00308 2.73178 + R14 2.07004 -0.00042 0.00000 -0.00062 -0.00062 2.06942 + R15 2.06343 -0.00054 -0.00011 -0.00033 -0.00044 2.06299 + R16 2.90733 -0.00532 -0.00186 -0.00948 -0.01134 2.89599 + R17 4.79098 0.01353 -0.01602 0.03940 0.02389 4.81488 + R18 3.96842 0.00670 0.00000 0.00000 0.00000 3.96842 + R19 4.71961 0.02611 -0.02410 0.10592 0.08188 4.80150 + R20 3.96843 0.01698 0.00000 0.00000 0.00000 3.96843 + R21 2.56168 -0.00540 0.00007 0.00125 0.00132 2.56300 + R22 2.56743 -0.00365 -0.00023 0.00802 0.00779 2.57522 + R23 3.20063 0.00033 -0.00016 0.00160 0.00145 3.20207 + R24 1.92088 -0.00145 -0.00054 0.00203 0.00150 1.92238 + R25 2.73946 -0.00969 -0.00122 0.01194 0.01072 2.75018 + R26 1.93223 -0.00871 -0.00135 -0.00313 -0.00448 1.92774 + R27 2.76718 0.00564 -0.00012 0.01406 0.01395 2.78113 + R28 2.91088 -0.00022 0.00008 0.00030 0.00038 2.91126 + R29 2.06408 -0.00178 -0.00029 -0.00233 -0.00262 2.06146 + R30 2.92498 -0.00815 -0.00301 0.01820 0.01519 2.94017 + R31 2.88227 0.00100 -0.00001 0.00013 0.00014 2.88240 + R32 2.08010 0.00017 0.00016 0.00273 0.00289 2.08299 + R33 2.07458 -0.00007 0.00005 -0.00022 -0.00017 2.07441 + R34 2.88215 0.00045 0.00029 -0.00128 -0.00098 2.88116 + R35 2.07375 -0.00024 -0.00008 -0.00011 -0.00019 2.07357 + R36 2.07212 0.00035 -0.00009 0.00072 0.00064 2.07275 + R37 2.91084 -0.00216 0.00008 -0.00073 -0.00067 2.91017 + R38 2.88364 0.00510 0.00149 -0.00418 -0.00271 2.88093 + R39 2.07417 0.00012 0.00003 0.00009 0.00012 2.07429 + R40 2.08045 -0.00003 -0.00002 0.00005 0.00003 2.08048 + R41 2.07438 -0.00006 -0.00001 -0.00003 -0.00004 2.07434 + R42 2.08141 0.00006 0.00001 0.00001 0.00002 2.08143 + R43 2.06223 0.00143 -0.00001 0.00003 0.00002 2.06224 + R44 2.89769 0.00872 0.00176 -0.00124 0.00052 2.89822 + R45 2.95306 0.00152 0.00086 0.00721 0.00807 2.96113 + R46 2.33696 0.03251 0.00229 0.00797 0.01026 2.34722 + R47 2.52973 0.00974 0.00130 0.00623 0.00753 2.53726 + R48 2.90254 0.00017 0.00010 0.00026 0.00036 2.90289 + R49 2.90669 -0.00303 0.00000 -0.01337 -0.01337 2.89332 + R50 2.90962 -0.00037 -0.00010 -0.00040 -0.00050 2.90913 + R51 2.07205 0.00021 -0.00005 0.00036 0.00030 2.07236 + R52 2.07378 0.00033 0.00002 0.00007 0.00009 2.07387 + R53 2.07335 -0.00006 -0.00002 -0.00001 -0.00002 2.07333 + R54 2.07965 -0.00414 -0.00048 -0.01324 -0.01372 2.06593 + R55 2.06846 -0.00031 -0.00016 -0.00029 -0.00046 2.06801 + R56 2.07442 0.00015 0.00006 0.00037 0.00044 2.07485 + R57 2.07471 -0.00006 -0.00002 0.00019 0.00017 2.07488 + R58 2.07203 0.00014 0.00005 0.00003 0.00008 2.07211 + R59 2.07405 -0.00003 -0.00001 0.00002 0.00001 2.07406 + R60 3.01653 0.02423 -0.00435 0.05307 0.04872 3.06524 + R61 2.93868 0.00040 0.00002 0.00098 0.00098 2.93966 + R62 2.82324 0.01255 0.00051 0.01617 0.01667 2.83990 + R63 2.89536 0.00077 -0.00005 0.00113 0.00108 2.89644 + R64 2.89397 0.00205 0.00011 -0.00029 -0.00018 2.89379 + R65 2.88407 -0.00484 -0.00053 -0.00458 -0.00510 2.87897 + R66 2.07632 0.00017 -0.00001 -0.00002 -0.00004 2.07628 + R67 2.06389 0.00099 -0.00010 0.00021 0.00011 2.06399 + R68 2.78769 0.00034 0.00057 -0.00010 0.00049 2.78818 + R69 2.89037 -0.00363 -0.00053 -0.00474 -0.00526 2.88511 + R70 2.07508 0.00003 0.00003 0.00002 0.00005 2.07512 + R71 2.06752 -0.00009 -0.00002 -0.00002 -0.00004 2.06748 + R72 2.06999 0.00006 -0.00001 0.00011 0.00011 2.07010 + R73 2.07244 -0.00018 -0.00001 -0.00014 -0.00015 2.07229 + R74 2.06700 -0.00068 0.00005 -0.00032 -0.00028 2.06673 + R75 2.07103 0.00006 -0.00006 0.00013 0.00007 2.07110 + R76 2.07159 0.00013 0.00001 0.00010 0.00011 2.07170 + R77 2.60311 0.00026 -0.00016 0.00289 0.00273 2.60584 + R78 2.69149 -0.00020 -0.00013 -0.00168 -0.00182 2.68967 + R79 2.68248 0.00368 0.00095 -0.00002 0.00093 2.68341 + R80 2.05559 -0.00097 -0.00059 0.00159 0.00099 2.05658 + R81 2.59452 -0.00139 -0.00012 -0.00217 -0.00229 2.59224 + R82 2.05334 0.00000 0.00004 0.00050 0.00054 2.05387 + R83 2.70265 0.00075 0.00022 -0.00115 -0.00093 2.70172 + R84 2.68362 0.00060 0.00027 0.00012 0.00039 2.68401 + R85 2.68286 -0.00091 -0.00034 0.00102 0.00068 2.68354 + R86 2.05776 0.00023 0.00003 -0.00064 -0.00061 2.05715 + R87 2.68265 -0.00018 0.00016 -0.00227 -0.00211 2.68054 + R88 2.61146 -0.01046 -0.00075 0.00674 0.00600 2.61746 + R89 2.64538 0.00170 0.00050 0.00433 0.00483 2.65021 + R90 2.77427 -0.00357 0.00028 0.00565 0.00593 2.78020 + R91 2.63149 0.00250 0.00034 0.00487 0.00521 2.63670 + R92 2.79416 0.00005 -0.00057 -0.00034 -0.00090 2.79326 + R93 2.59610 0.00358 0.00003 -0.00272 -0.00269 2.59341 + R94 2.82118 0.00017 0.00022 -0.00047 -0.00025 2.82093 + R95 2.69485 0.00447 0.00013 -0.00331 -0.00318 2.69166 + R96 2.76264 0.00319 0.00041 0.00489 0.00530 2.76794 + R97 2.04760 -0.00005 -0.00002 -0.00008 -0.00010 2.04751 + R98 2.06948 0.00042 0.00000 0.00068 0.00068 2.07017 + R99 2.07138 0.00043 -0.00002 0.00078 0.00077 2.07215 + R100 2.07447 -0.00343 -0.00021 -0.00457 -0.00478 2.06969 + R101 2.55399 0.00037 0.00000 0.00146 0.00145 2.55545 + R102 2.30601 -0.00059 0.00003 -0.00128 -0.00125 2.30477 + R103 2.72342 0.00105 0.00018 0.00165 0.00183 2.72525 + R104 2.07492 -0.00003 0.00001 -0.00015 -0.00014 2.07477 + R105 2.07147 0.00030 0.00003 0.00000 0.00003 2.07150 + R106 2.85716 0.00038 0.00005 0.00086 0.00091 2.85807 + R107 2.07325 -0.00002 0.00001 -0.00017 -0.00017 2.07308 + R108 2.07281 -0.00056 -0.00019 0.00021 0.00002 2.07283 + R109 2.07259 -0.00018 -0.00002 -0.00030 -0.00031 2.07228 + R110 2.61088 -0.00091 -0.00010 -0.00124 -0.00135 2.60954 + R111 2.68859 -0.00009 -0.00014 -0.00052 -0.00065 2.68793 + R112 2.67762 -0.00094 -0.00071 0.00127 0.00056 2.67818 + R113 2.04952 0.00005 0.00024 -0.00232 -0.00209 2.04744 + R114 2.59528 0.00065 0.00038 0.00020 0.00058 2.59586 + R115 2.05579 -0.00006 0.00000 0.00007 0.00007 2.05586 + R116 2.68372 0.00053 0.00005 0.00334 0.00340 2.68712 + R117 2.70419 0.00057 0.00006 0.00092 0.00097 2.70516 + R118 2.68194 0.00073 0.00051 0.00068 0.00119 2.68313 + R119 2.05846 0.00000 -0.00001 0.00008 0.00007 2.05854 + R120 2.59981 0.00012 -0.00013 0.00089 0.00076 2.60056 + R121 2.04934 0.00090 0.00026 0.00301 0.00327 2.05261 + R122 2.68517 -0.00029 -0.00009 0.00058 0.00049 2.68566 + R123 2.67670 0.00037 0.00021 0.00041 0.00062 2.67732 + R124 2.05667 0.00012 0.00001 0.00057 0.00057 2.05724 + R125 2.60280 -0.00003 0.00002 -0.00085 -0.00083 2.60197 + R126 2.05887 -0.00010 -0.00001 -0.00011 -0.00012 2.05876 + R127 2.05748 -0.00003 0.00000 0.00000 0.00000 2.05748 + R128 2.06630 0.00062 0.00029 0.00091 0.00120 2.06749 + R129 2.07238 0.00365 0.00171 -0.00562 -0.00391 2.06847 + R130 2.63410 0.02273 0.00360 0.00856 0.01215 2.64626 + R131 3.02356 -0.00608 0.00000 0.00000 0.00000 3.02356 + R132 1.86536 0.02435 0.00309 0.01022 0.01331 1.87867 + R133 2.06166 -0.00664 -0.00566 0.01516 0.00950 2.07116 + R134 2.84969 -0.00350 0.00118 -0.00481 -0.00391 2.84578 + R135 2.85234 -0.00214 -0.00232 0.00834 0.00602 2.85836 + R136 2.84402 -0.00129 -0.00106 0.00333 0.00219 2.84621 + R137 2.07396 -0.00064 0.00024 -0.00196 -0.00172 2.07224 + R138 2.07502 0.00039 -0.00009 0.00299 0.00290 2.07792 + R139 2.06051 0.00056 0.00003 0.00094 0.00097 2.06148 + R140 2.07586 0.00097 0.00514 -0.02420 -0.01906 2.05680 + R141 2.03663 0.00098 0.00131 -0.00441 -0.00305 2.03358 + R142 2.07563 -0.00298 -0.00043 0.00452 0.00410 2.07973 + R143 2.60105 -0.00052 -0.00021 -0.00030 -0.00051 2.60054 + R144 2.05536 -0.00006 0.00023 -0.00360 -0.00337 2.05199 + R145 2.05589 0.00024 -0.00001 0.00098 0.00097 2.05686 + R146 2.67597 -0.00035 -0.00009 0.00016 0.00008 2.67605 + R147 2.60156 0.00074 0.00004 0.00045 0.00049 2.60205 + R148 2.05898 -0.00063 -0.00024 -0.00021 -0.00046 2.05852 + R149 2.05710 -0.00002 -0.00001 -0.00005 -0.00005 2.05704 + A1 2.10029 -0.00142 -0.00080 0.00167 0.00087 2.10116 + A2 2.08677 0.00055 0.00036 -0.00084 -0.00049 2.08628 + A3 2.09599 0.00087 0.00045 -0.00081 -0.00036 2.09562 + A4 2.07726 -0.00027 0.00002 -0.00026 -0.00024 2.07702 + A5 2.12722 -0.00027 0.00007 -0.00082 -0.00075 2.12647 + A6 2.07868 0.00054 -0.00009 0.00108 0.00100 2.07968 + A7 2.11621 0.00163 0.00113 -0.00320 -0.00206 2.11415 + A8 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A26 1.13834 -0.00742 0.00838 -0.03271 -0.02455 1.11378 + A27 2.01777 -0.02059 -0.00368 -0.02181 -0.02550 1.99227 + A28 2.12956 -0.00254 0.00198 -0.00827 -0.00630 2.12326 + A29 2.13585 0.02312 0.00169 0.03009 0.03177 2.16762 + A30 2.04701 0.00799 -0.00164 0.00102 -0.00067 2.04634 + A31 2.15457 -0.00799 0.00182 -0.00644 -0.00468 2.14989 + A32 2.04951 0.00021 -0.00029 0.00090 0.00055 2.05006 + A33 2.01315 -0.02704 -0.00559 -0.02034 -0.02588 1.98727 + A34 2.14050 0.03985 0.01008 0.03883 0.04896 2.18946 + A35 1.98807 -0.00424 -0.00316 -0.01591 -0.01901 1.96906 + A36 1.87476 0.01962 0.00288 -0.02889 -0.02590 1.84886 + A37 1.85702 0.00569 0.00407 0.01468 0.01871 1.87573 + A38 1.94508 -0.03086 -0.00794 0.01745 0.00921 1.95429 + A39 1.90964 -0.00602 -0.00110 0.00457 0.00361 1.91325 + A40 1.95129 0.00080 0.00055 -0.00656 -0.00602 1.94526 + A41 1.92300 0.01122 0.00174 -0.00084 0.00075 1.92375 + A42 1.99033 -0.00095 0.00010 0.00254 0.00264 1.99297 + A43 1.89368 0.00287 0.00072 -0.00093 -0.00022 1.89345 + A44 1.88599 -0.00189 -0.00079 -0.00026 -0.00103 1.88495 + A45 1.89322 -0.00421 -0.00144 -0.00067 -0.00209 1.89113 + A46 1.94303 0.00419 0.00164 -0.00189 -0.00028 1.94275 + A47 1.85207 0.00009 -0.00025 0.00115 0.00089 1.85296 + A48 1.94199 0.00079 0.00074 -0.00195 -0.00121 1.94079 + A49 1.89901 0.00076 -0.00066 0.00216 0.00152 1.90053 + A50 1.97685 -0.00260 -0.00009 0.00016 0.00003 1.97689 + A51 1.84972 -0.00038 -0.00010 0.00020 0.00010 1.84981 + A52 1.88254 0.00263 0.00028 0.00135 0.00165 1.88419 + A53 1.90931 -0.00110 -0.00018 -0.00197 -0.00214 1.90716 + A54 1.92106 -0.00634 -0.00166 0.00213 0.00051 1.92157 + A55 1.90779 0.00184 0.00043 -0.00098 -0.00057 1.90722 + A56 1.92267 0.00189 0.00057 -0.00135 -0.00079 1.92189 + A57 1.93700 -0.00012 -0.00024 -0.00188 -0.00212 1.93488 + A58 1.91165 0.00405 0.00118 0.00123 0.00238 1.91403 + A59 1.86293 -0.00110 -0.00021 0.00077 0.00057 1.86350 + A60 1.91603 0.00463 0.00051 0.00245 0.00295 1.91899 + A61 1.91336 -0.00183 -0.00030 0.00024 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 04:57:52 2021, MaxMem= 4294967296 cpu: 494.2 elap: 34.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 3.44D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -6.070558 -2.199234 -1.624296 + 2 6 0 -5.704091 -1.526754 -2.795141 + 3 6 0 -4.391111 -1.085663 -2.937592 + 4 6 0 -3.441279 -1.295402 -1.925659 + 5 6 0 -3.828802 -1.948028 -0.756208 + 6 6 0 -5.137823 -2.399255 -0.602124 + 7 1 0 -7.093065 -2.553351 -1.506558 + 8 1 0 -6.417270 -1.334542 -3.593574 + 9 1 0 -3.095570 -2.101437 0.026307 + 10 1 0 -5.428473 -2.912897 0.313810 + 11 8 0 -4.004548 -0.397127 -4.072731 + 12 6 0 -3.262599 0.795255 -3.729976 + 13 1 0 -3.874222 1.370676 -3.027103 + 14 1 0 -3.153988 1.359922 -4.657951 + 15 17 0 -0.703762 2.539611 -3.874635 + 16 6 0 0.052868 2.846393 0.769198 + 17 7 0 -1.197852 2.741530 0.255199 + 18 1 0 -1.313693 2.948448 -0.734053 + 19 7 0 1.033973 2.958486 -0.169922 + 20 1 0 0.683845 3.046804 -1.123993 + 21 6 0 2.330946 3.625829 0.026159 + 22 6 0 2.373489 4.776469 -0.997359 + 23 1 0 2.339319 4.034670 1.037493 + 24 6 0 4.875473 3.333337 -0.442878 + 25 6 0 3.736973 5.447846 -1.126624 + 26 1 0 2.088317 4.377035 -1.984340 + 27 1 0 1.595877 5.501780 -0.724862 + 28 6 0 4.793548 4.418237 -1.510973 + 29 1 0 5.599167 2.556763 -0.720789 + 30 1 0 5.251403 3.777830 0.486741 + 31 1 0 3.677968 6.246343 -1.877485 + 32 1 0 4.015049 5.926562 -0.175003 + 33 1 0 5.777711 4.888231 -1.635292 + 34 1 0 4.530726 3.972312 -2.483213 + 35 6 0 -2.397237 2.708482 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2.847165 2.440828 + 116 6 0 -2.022349 -0.896632 -2.213149 + 117 1 0 -1.596850 -1.684584 -2.842597 + 118 8 0 -1.205430 -0.796250 -1.080227 + 119 6 0 -1.929154 0.462768 -3.051807 + 120 1 0 -1.753826 1.133399 -2.202837 + 121 6 0 -0.740134 0.442364 -3.975718 + 122 6 0 -0.961627 -0.080807 -5.377546 + 123 1 0 -0.544350 0.613702 -6.116486 + 124 1 0 -0.380266 -1.009753 -5.467950 + 125 1 0 -2.005184 -0.284126 -5.621854 + 126 6 0 0.710191 0.450702 -3.569549 + 127 1 0 1.297882 -0.196402 -4.218020 + 128 1 0 1.083899 1.449903 -3.710912 + 129 1 0 0.887869 0.098972 -2.541969 + 130 1 0 -1.730664 -0.318581 -0.384310 + 131 6 0 0.603214 -4.284107 1.840689 + 132 6 0 0.225842 -5.544100 1.435984 + 133 1 0 1.651663 -4.002366 1.862537 + 134 1 0 0.979757 -6.271397 1.140414 + 135 6 0 -2.109376 -4.988775 1.765741 + 136 6 0 -1.144579 -5.898509 1.394884 + 137 1 0 -3.164012 -5.259330 1.731567 + 138 1 0 -1.433304 -6.895670 1.067425 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0380125 0.0307803 0.0285514 + Leave Link 202 at Thu Oct 7 04:57:52 2021, MaxMem= 4294967296 cpu: 4.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 12968.5105880627 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3842589718 Hartrees. + Nuclear repulsion after empirical dispersion term = 12968.1263290908 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7953 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.77D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 638 + GePol: Fraction of low-weight points (<1% of avg) = 8.02% + GePol: Cavity surface area = 978.201 Ang**2 + GePol: Cavity volume = 1309.803 Ang**3 + Leave Link 301 at Thu Oct 7 04:57:52 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.62D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1223 1204 1213 1216 1223 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 04:58:12 2021, MaxMem= 4294967296 cpu: 284.5 elap: 19.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 04:58:13 2021, MaxMem= 4294967296 cpu: 11.1 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.992723 -0.034067 -0.054985 0.101576 Ang= -13.83 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.05403495785 + Leave Link 401 at Thu Oct 7 04:58:36 2021, MaxMem= 4294967296 cpu: 342.5 elap: 23.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 189750627. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.79D-14 for 1981. + Iteration 1 A*A^-1 deviation from orthogonality is 6.56D-15 for 5000 1954. + Iteration 1 A^-1*A deviation from unit magnitude is 1.50D-14 for 3965. + Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 4570 3522. + E= -3704.68214184242 + DIIS: error= 1.84D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.68214184242 IErMin= 1 ErrMin= 1.84D-02 + ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01 + IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.73D-03 MaxDP=1.01D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.73D-03 CP: 1.01D+00 + E= -3703.54067546762 Delta-E= 1.141466374793 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.68214184242 IErMin= 2 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 2.58D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D+00 0.146D+00 + Coeff: 0.854D+00 0.146D+00 + Gap= 0.189 Goal= None Shift= 0.000 + RMSDP=8.76D-04 MaxDP=5.11D-02 DE= 1.14D+00 OVMax= 1.11D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.20D-04 CP: 9.92D-01 1.71D-01 + E= -3705.10686731236 Delta-E= -1.566191844740 Rises=F Damp=F + DIIS: error= 4.09D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.10686731236 IErMin= 3 ErrMin= 4.09D-03 + ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.34D-02 BMatP= 2.58D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-02 0.146D+00 0.858D+00 + Coeff: -0.435D-02 0.146D+00 0.858D+00 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=2.68D-04 MaxDP=3.13D-02 DE=-1.57D+00 OVMax= 3.32D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.23D-04 CP: 9.91D-01 2.47D-01 9.14D-01 + E= -3705.14494975508 Delta-E= -0.038082442719 Rises=F Damp=F + DIIS: error= 3.02D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.14494975508 IErMin= 4 ErrMin= 3.02D-03 + ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-02 BMatP= 5.34D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-01 0.722D-01 0.507D+00 0.449D+00 + Coeff: -0.279D-01 0.722D-01 0.507D+00 0.449D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=1.60D-02 DE=-3.81D-02 OVMax= 2.14D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.99D-05 CP: 9.93D-01 2.48D-01 9.41D-01 5.72D-01 + E= -3705.15757460785 Delta-E= -0.012624852767 Rises=F Damp=F + DIIS: error= 8.44D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.15757460785 IErMin= 5 ErrMin= 8.44D-04 + ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-03 BMatP= 1.65D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-01 0.178D-01 0.155D+00 0.237D+00 0.601D+00 + Coeff: -0.112D-01 0.178D-01 0.155D+00 0.237D+00 0.601D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=3.94D-05 MaxDP=4.88D-03 DE=-1.26D-02 OVMax= 7.01D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.66D-05 CP: 9.92D-01 2.49D-01 9.43D-01 6.12D-01 6.59D-01 + E= -3705.15832736069 Delta-E= -0.000752752843 Rises=F Damp=F + DIIS: error= 4.62D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.15832736069 IErMin= 6 ErrMin= 4.62D-04 + ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-04 BMatP= 1.05D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.372D-02 0.358D-02 0.462D-01 0.104D+00 0.379D+00 0.471D+00 + Coeff: -0.372D-02 0.358D-02 0.462D-01 0.104D+00 0.379D+00 0.471D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=1.47D-05 MaxDP=2.03D-03 DE=-7.53D-04 OVMax= 3.05D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.58D-06 CP: 9.92D-01 2.48D-01 9.43D-01 6.18D-01 7.02D-01 + CP: 6.10D-01 + E= -3705.15851019586 Delta-E= -0.000182835163 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.15851019586 IErMin= 7 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-05 BMatP= 2.26D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.798D-03-0.182D-03 0.486D-02 0.260D-01 0.130D+00 0.259D+00 + Coeff-Com: 0.582D+00 + Coeff: -0.798D-03-0.182D-03 0.486D-02 0.260D-01 0.130D+00 0.259D+00 + Coeff: 0.582D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=4.65D-06 MaxDP=5.69D-04 DE=-1.83D-04 OVMax= 7.60D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.36D-06 CP: 9.92D-01 2.48D-01 9.44D-01 6.21D-01 7.07D-01 + CP: 6.50D-01 6.99D-01 + E= -3705.15852225387 Delta-E= -0.000012058019 Rises=F Damp=F + DIIS: error= 2.97D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.15852225387 IErMin= 8 ErrMin= 2.97D-05 + ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-06 BMatP= 1.62D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-03-0.394D-03-0.881D-03 0.648D-02 0.437D-01 0.109D+00 + Coeff-Com: 0.336D+00 0.506D+00 + Coeff: -0.149D-03-0.394D-03-0.881D-03 0.648D-02 0.437D-01 0.109D+00 + Coeff: 0.336D+00 0.506D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=2.10D-04 DE=-1.21D-05 OVMax= 4.03D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.47D-07 CP: 9.92D-01 2.48D-01 9.44D-01 6.21D-01 7.10D-01 + CP: 6.53D-01 7.39D-01 6.26D-01 + E= -3705.15852401196 Delta-E= -0.000001758090 Rises=F Damp=F + DIIS: error= 4.74D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.15852401196 IErMin= 9 ErrMin= 4.74D-06 + ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-07 BMatP= 1.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.912D-05-0.172D-03-0.972D-03 0.614D-03 0.920D-02 0.299D-01 + Coeff-Com: 0.112D+00 0.255D+00 0.595D+00 + Coeff: -0.912D-05-0.172D-03-0.972D-03 0.614D-03 0.920D-02 0.299D-01 + Coeff: 0.112D+00 0.255D+00 0.595D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=4.41D-05 DE=-1.76D-06 OVMax= 1.12D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.27D-07 CP: 9.92D-01 2.48D-01 9.44D-01 6.21D-01 7.11D-01 + CP: 6.55D-01 7.37D-01 6.59D-01 7.38D-01 + E= -3705.15852411628 Delta-E= -0.000000104319 Rises=F Damp=F + DIIS: error= 3.00D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.15852411628 IErMin=10 ErrMin= 3.00D-06 + ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-08 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-04-0.398D-04-0.438D-03-0.645D-03-0.137D-02 0.452D-03 + Coeff-Com: 0.116D-01 0.685D-01 0.338D+00 0.584D+00 + Coeff: 0.172D-04-0.398D-04-0.438D-03-0.645D-03-0.137D-02 0.452D-03 + Coeff: 0.116D-01 0.685D-01 0.338D+00 0.584D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=2.10D-05 DE=-1.04D-07 OVMax= 3.22D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.14D-07 CP: 9.92D-01 2.48D-01 9.44D-01 6.21D-01 7.11D-01 + CP: 6.56D-01 7.41D-01 6.63D-01 8.02D-01 6.70D-01 + E= -3705.15852413721 Delta-E= -0.000000020926 Rises=F Damp=F + DIIS: error= 7.29D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.15852413721 IErMin=11 ErrMin= 7.29D-07 + ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-09 BMatP= 2.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-04-0.757D-05-0.159D-03-0.404D-03-0.152D-02-0.218D-02 + Coeff-Com: -0.300D-02 0.170D-01 0.135D+00 0.326D+00 0.529D+00 + Coeff: 0.101D-04-0.757D-05-0.159D-03-0.404D-03-0.152D-02-0.218D-02 + Coeff: -0.300D-02 0.170D-01 0.135D+00 0.326D+00 0.529D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=5.97D-08 MaxDP=7.78D-06 DE=-2.09D-08 OVMax= 1.24D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.88D-08 CP: 9.92D-01 2.48D-01 9.44D-01 6.21D-01 7.11D-01 + CP: 6.56D-01 7.41D-01 6.66D-01 8.13D-01 7.27D-01 + CP: 6.60D-01 + E= -3705.15852413861 Delta-E= -0.000000001401 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.15852413861 IErMin=12 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-10 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.355D-05 0.879D-06-0.362D-04-0.155D-03-0.736D-03-0.137D-02 + Coeff-Com: -0.350D-02 0.897D-03 0.348D-01 0.115D+00 0.319D+00 0.536D+00 + Coeff: 0.355D-05 0.879D-06-0.362D-04-0.155D-03-0.736D-03-0.137D-02 + Coeff: -0.350D-02 0.897D-03 0.348D-01 0.115D+00 0.319D+00 0.536D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=2.14D-08 MaxDP=2.35D-06 DE=-1.40D-09 OVMax= 4.31D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.37D-08 CP: 9.92D-01 2.48D-01 9.44D-01 6.21D-01 7.11D-01 + CP: 6.56D-01 7.41D-01 6.68D-01 8.15D-01 7.34D-01 + CP: 7.16D-01 6.54D-01 + E= -3705.15852413820 Delta-E= 0.000000000411 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -3705.15852413861 IErMin=13 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-11 BMatP= 3.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.104D-05 0.143D-05-0.386D-05-0.503D-04-0.284D-03-0.597D-03 + Coeff-Com: -0.177D-02-0.126D-02 0.614D-02 0.331D-01 0.135D+00 0.323D+00 + Coeff-Com: 0.508D+00 + Coeff: 0.104D-05 0.143D-05-0.386D-05-0.503D-04-0.284D-03-0.597D-03 + Coeff: -0.177D-02-0.126D-02 0.614D-02 0.331D-01 0.135D+00 0.323D+00 + Coeff: 0.508D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=7.25D-09 MaxDP=9.86D-07 DE= 4.11D-10 OVMax= 1.42D-06 + + Error on total polarization charges = 0.01475 + SCF Done: E(RB3LYP) = -3705.15852414 A.U. after 13 cycles + NFock= 13 Conv=0.72D-08 -V/T= 2.0041 + KE= 3.689888968122D+03 PE=-3.459862699490D+04 EE= 1.423545317355D+04 + Leave Link 502 at Thu Oct 7 05:26:19 2021, MaxMem= 4294967296 cpu: 25693.0 elap: 1663.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 238 + Leave Link 701 at Thu Oct 7 05:26:48 2021, MaxMem= 4294967296 cpu: 411.4 elap: 27.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 05:26:48 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 05:30:35 2021, MaxMem= 4294967296 cpu: 3369.1 elap: 226.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.29158737D+00 2.00155020D+00-1.19489580D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000227089 0.000675608 0.000898192 + 2 6 0.000335229 -0.000940462 -0.001026950 + 3 6 -0.003024846 0.002626854 -0.001205936 + 4 6 0.004015115 -0.002917823 0.004446836 + 5 6 -0.001535961 -0.002412513 0.002251034 + 6 6 0.001364244 -0.001126550 0.001541793 + 7 1 0.000185241 -0.000011888 0.000181266 + 8 1 0.000327095 -0.000343202 -0.000045593 + 9 1 -0.000503448 -0.000170789 -0.000840702 + 10 1 0.000185388 -0.000006184 0.001158714 + 11 8 0.003662423 -0.001365161 -0.001988365 + 12 6 -0.000214377 -0.003561288 -0.003860890 + 13 1 -0.000774857 -0.000161548 0.003975674 + 14 1 -0.000785934 0.000104177 -0.000965129 + 15 17 0.023588838 0.026791146 0.030375284 + 16 6 -0.001028945 0.002782590 0.000399554 + 17 7 0.003335960 0.001065404 0.002311865 + 18 1 0.000136929 -0.003449163 -0.002309181 + 19 7 0.001552012 0.001003013 -0.002396694 + 20 1 -0.002981849 -0.003388509 -0.000732584 + 21 6 -0.002071318 -0.002039113 0.003446896 + 22 6 -0.000033622 0.000879028 -0.000310768 + 23 1 0.000234551 -0.000472639 -0.000444056 + 24 6 0.000157859 0.000814606 -0.000630610 + 25 6 0.000767698 0.001086670 0.000512244 + 26 1 -0.000670442 -0.000359126 -0.000007741 + 27 1 -0.000057494 0.000243067 -0.000368862 + 28 6 -0.000593749 -0.000933110 0.000255906 + 29 1 0.000323733 -0.000395422 -0.000051658 + 30 1 -0.000233249 -0.000085800 0.001167172 + 31 1 0.000012787 0.000324959 -0.000143278 + 32 1 0.000204002 0.000124024 0.000057756 + 33 1 0.000106229 0.000103874 -0.000027746 + 34 1 -0.000257441 -0.000061750 0.000015166 + 35 6 0.002545273 -0.000910232 0.002209519 + 36 1 -0.001245377 -0.001332962 -0.000569649 + 37 6 0.003654117 0.000913604 0.000647604 + 38 6 -0.001404813 0.003454613 -0.000287197 + 39 6 0.000318392 0.000033276 -0.000377647 + 40 1 0.000075820 0.000449766 0.000233610 + 41 1 0.000077908 -0.000125384 -0.000135378 + 42 1 -0.000218530 0.000079039 0.000089617 + 43 6 0.002076429 -0.000376554 -0.002320216 + 44 1 -0.002187099 0.000681796 0.000751804 + 45 1 -0.000364825 0.000508692 -0.000081091 + 46 1 -0.000030346 -0.000110454 0.000129385 + 47 6 0.001388176 0.000121132 -0.000482968 + 48 1 -0.000062562 -0.000033351 0.000093640 + 49 1 -0.000343840 0.000022235 -0.000089569 + 50 1 -0.000084968 0.000125157 0.000108649 + 51 8 0.000515984 0.003347004 -0.004569194 + 52 6 -0.000307334 0.000237616 0.001778454 + 53 6 0.000156728 0.000011178 0.000012900 + 54 6 0.001323225 -0.000010304 0.000026642 + 55 6 -0.000060767 -0.000121939 -0.000003962 + 56 1 0.000195215 0.000136588 0.000082541 + 57 1 0.000513558 0.000042756 -0.000338920 + 58 1 0.000087478 0.000061498 -0.000242260 + 59 1 0.000123450 -0.000097371 0.000100785 + 60 1 0.000032771 0.000006936 0.000067913 + 61 1 0.000057922 -0.000046415 -0.000091378 + 62 7 -0.002615041 -0.000802588 -0.004193559 + 63 6 -0.001127507 -0.000578596 -0.000196455 + 64 1 0.000648730 0.000965529 -0.001272811 + 65 1 0.000008503 -0.000137743 -0.000007450 + 66 1 -0.000070201 -0.000074762 -0.000150128 + 67 6 -0.000203022 0.001684179 0.001820918 + 68 6 0.001160180 0.001093104 0.000590261 + 69 6 0.000803668 0.000642736 0.000644694 + 70 6 0.000321528 -0.000025715 0.000387198 + 71 1 -0.000664910 0.000608701 -0.000025550 + 72 6 -0.000504580 -0.000378092 0.000954573 + 73 1 0.000348760 -0.000053955 -0.000157301 + 74 6 -0.000350686 0.000746695 0.000057054 + 75 1 -0.000707790 -0.000282105 -0.000268367 + 76 7 -0.001488193 -0.001943690 -0.000068135 + 77 6 0.002400066 -0.000607269 -0.001562580 + 78 6 0.000393015 -0.000248669 0.000426232 + 79 6 -0.000447323 0.000432533 0.000795605 + 80 6 -0.000671233 0.000004496 -0.000223296 + 81 1 -0.000010769 0.000074038 -0.000019376 + 82 6 -0.000071833 -0.000011859 0.000115143 + 83 1 0.000331381 0.000003625 0.000140503 + 84 1 0.000600152 -0.000119147 -0.000651926 + 85 1 0.001224464 0.000380905 0.000012087 + 86 6 0.000928298 -0.002576572 0.000865746 + 87 8 0.000222000 0.000715717 -0.000537199 + 88 6 0.000906056 -0.000222137 -0.000089480 + 89 1 0.000000629 0.000002348 -0.000033167 + 90 1 0.000601347 -0.000011687 0.000230039 + 91 6 0.000175260 -0.000122352 -0.000035357 + 92 1 -0.000018463 -0.000068667 -0.000022026 + 93 1 -0.000261679 0.000039518 -0.000277084 + 94 1 -0.000001404 -0.000112112 0.000153359 + 95 8 -0.000031701 0.000958957 -0.001046845 + 96 6 0.000121398 0.002714120 0.001547685 + 97 6 -0.000692950 0.000045524 0.002535504 + 98 6 0.000381491 0.000823533 0.000384131 + 99 6 0.000283735 -0.000330318 -0.000165085 + 100 1 0.000933631 -0.000385069 -0.002325231 + 101 6 0.000088728 -0.000197899 0.000859308 + 102 1 -0.000041138 0.000071284 -0.000303152 + 103 6 0.000355893 0.001312700 0.000635082 + 104 6 0.000224467 -0.000272117 0.000230224 + 105 1 0.000047463 0.000009865 -0.000046668 + 106 6 0.000650331 0.000576360 -0.000112638 + 107 1 0.001531327 0.000431019 -0.000022621 + 108 6 0.000026954 0.000534674 -0.000422015 + 109 6 -0.000109602 -0.000016235 0.000275626 + 110 1 -0.000168886 -0.000005308 -0.000067187 + 111 1 0.000058504 0.000155930 -0.000079121 + 112 1 -0.000031181 -0.000023999 -0.000055652 + 113 6 0.004228235 -0.001310762 -0.000480521 + 114 1 -0.000107021 -0.000496549 0.001016156 + 115 16 -0.005053546 0.000088642 0.000537872 + 116 6 -0.004859731 0.004523987 0.012161988 + 117 1 -0.003543721 -0.004488744 -0.000464568 + 118 8 -0.000195089 -0.002577813 -0.005414871 + 119 6 0.002757028 -0.032300575 -0.038555184 + 120 1 -0.000487879 0.000363895 0.009902745 + 121 6 0.011848968 0.043752869 0.015089156 + 122 6 -0.002189930 0.001827080 -0.001816991 + 123 1 -0.000545769 -0.000252963 -0.000795548 + 124 1 0.002366476 -0.001219708 -0.000200007 + 125 1 0.000950754 0.000266857 -0.000547894 + 126 6 -0.021893591 -0.029645668 -0.021943488 + 127 1 -0.002670765 -0.007800126 0.001263712 + 128 1 -0.014258787 -0.000276089 -0.006801590 + 129 1 0.004113435 0.003048835 0.001504157 + 130 1 -0.006232669 -0.000475390 0.003945238 + 131 6 0.000368680 0.000014476 0.000483320 + 132 6 0.000062890 -0.000694087 -0.000007128 + 133 1 -0.002400815 0.000850225 -0.000210744 + 134 1 -0.000057327 0.000117111 0.000022838 + 135 6 0.000138870 -0.000327510 -0.000041973 + 136 6 -0.000118657 0.000074219 -0.000174542 + 137 1 -0.000029386 0.000059446 -0.000027030 + 138 1 -0.000011221 -0.000031981 -0.000050862 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.043752869 RMS 0.004953081 + Leave Link 716 at Thu Oct 7 05:30:35 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.054914221 RMS 0.005588499 + Search for a local minimum. + Step number 15 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .55509D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 14 15 + DE= -4.53D-03 DEPred=-4.50D-02 R= 1.01D-01 + Trust test= 1.01D-01 RLast= 3.81D-01 DXMaxT set to 3.00D-01 + ITU= 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00220 0.00233 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00313 0.00339 0.00364 0.00396 0.00414 + Eigenvalues --- 0.00431 0.00496 0.00604 0.00641 0.00694 + Eigenvalues --- 0.00792 0.00856 0.00875 0.00967 0.00989 + Eigenvalues --- 0.01016 0.01073 0.01118 0.01129 0.01234 + Eigenvalues --- 0.01248 0.01331 0.01400 0.01431 0.01439 + Eigenvalues --- 0.01492 0.01508 0.01595 0.01674 0.01700 + Eigenvalues --- 0.01729 0.01773 0.01779 0.01788 0.01793 + Eigenvalues --- 0.01799 0.01813 0.01819 0.01849 0.01852 + Eigenvalues --- 0.01936 0.01964 0.01984 0.01986 0.01998 + Eigenvalues --- 0.02002 0.02007 0.02013 0.02015 0.02038 + Eigenvalues --- 0.02063 0.02065 0.02075 0.02088 0.02102 + Eigenvalues --- 0.02110 0.02119 0.02124 0.02134 0.02135 + Eigenvalues --- 0.02137 0.02142 0.02149 0.02154 0.02155 + Eigenvalues --- 0.02161 0.02164 0.02171 0.02174 0.02177 + Eigenvalues --- 0.02178 0.02185 0.02222 0.02231 0.02253 + Eigenvalues --- 0.02263 0.02267 0.02310 0.02442 0.02667 + Eigenvalues --- 0.02982 0.03009 0.03105 0.03275 0.03535 + Eigenvalues --- 0.03619 0.03830 0.03979 0.04054 0.04219 + Eigenvalues --- 0.04262 0.04371 0.04517 0.04604 0.04641 + Eigenvalues --- 0.04675 0.04775 0.04869 0.04875 0.04921 + Eigenvalues --- 0.04999 0.05083 0.05146 0.05236 0.05285 + Eigenvalues --- 0.05306 0.05327 0.05334 0.05415 0.05442 + Eigenvalues --- 0.05479 0.05504 0.05519 0.05551 0.05579 + Eigenvalues --- 0.05588 0.05637 0.05667 0.05684 0.05737 + Eigenvalues --- 0.05744 0.05765 0.05785 0.05797 0.05936 + Eigenvalues --- 0.06081 0.06106 0.06229 0.06352 0.06406 + Eigenvalues --- 0.06542 0.06798 0.06877 0.06978 0.07099 + Eigenvalues --- 0.07180 0.07565 0.07693 0.07846 0.07932 + Eigenvalues --- 0.07953 0.07975 0.08253 0.08442 0.08578 + Eigenvalues --- 0.08815 0.08932 0.09118 0.09366 0.09987 + Eigenvalues --- 0.10720 0.10842 0.11151 0.11203 0.11512 + Eigenvalues --- 0.11692 0.12009 0.12273 0.12451 0.13307 + Eigenvalues --- 0.13538 0.13715 0.14403 0.14682 0.14799 + Eigenvalues --- 0.15251 0.15567 0.15672 0.15924 0.15983 + Eigenvalues --- 0.15985 0.15988 0.15989 0.15991 0.15993 + Eigenvalues --- 0.15994 0.15995 0.15997 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16032 0.16074 0.16428 + Eigenvalues --- 0.17579 0.17699 0.17974 0.18520 0.20000 + Eigenvalues --- 0.20166 0.20286 0.20596 0.21407 0.21439 + Eigenvalues --- 0.21889 0.21970 0.21996 0.22000 0.22238 + Eigenvalues --- 0.22270 0.22397 0.22598 0.22656 0.22677 + Eigenvalues --- 0.23194 0.23432 0.23445 0.23510 0.23711 + Eigenvalues --- 0.23853 0.24304 0.24357 0.24436 0.24572 + Eigenvalues --- 0.24632 0.24721 0.24726 0.24777 0.24857 + Eigenvalues --- 0.24902 0.24921 0.24992 0.24994 0.25003 + Eigenvalues --- 0.25550 0.26088 0.26340 0.26786 0.27424 + Eigenvalues --- 0.27610 0.27782 0.28367 0.28530 0.28654 + Eigenvalues --- 0.28760 0.29025 0.29191 0.29221 0.29321 + Eigenvalues --- 0.29390 0.29447 0.29521 0.29858 0.31128 + Eigenvalues --- 0.31728 0.31897 0.32850 0.33106 0.33521 + Eigenvalues --- 0.33529 0.33604 0.33661 0.33699 0.33750 + Eigenvalues --- 0.33853 0.33876 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33919 0.33926 0.33930 0.33948 0.33951 + Eigenvalues --- 0.33961 0.34001 0.34008 0.34011 0.34015 + Eigenvalues --- 0.34023 0.34055 0.34069 0.34071 0.34104 + Eigenvalues --- 0.34108 0.34118 0.34130 0.34136 0.34147 + Eigenvalues --- 0.34151 0.34153 0.34208 0.34209 0.34228 + Eigenvalues --- 0.34242 0.34287 0.34345 0.34392 0.34476 + Eigenvalues --- 0.34559 0.34583 0.34635 0.34694 0.34778 + Eigenvalues --- 0.34806 0.34869 0.34886 0.34898 0.34901 + Eigenvalues --- 0.34927 0.34983 0.34989 0.35008 0.35015 + Eigenvalues --- 0.35018 0.35029 0.35056 0.35091 0.35118 + Eigenvalues --- 0.35124 0.35154 0.35205 0.35300 0.35469 + Eigenvalues --- 0.35485 0.35558 0.35590 0.35990 0.36333 + Eigenvalues --- 0.36407 0.36647 0.36736 0.36961 0.37646 + Eigenvalues --- 0.38744 0.39188 0.39503 0.39734 0.39857 + Eigenvalues --- 0.40124 0.40294 0.40451 0.40888 0.40959 + Eigenvalues --- 0.41831 0.41861 0.41971 0.42089 0.42288 + Eigenvalues --- 0.42568 0.42755 0.42778 0.42819 0.43030 + Eigenvalues --- 0.44193 0.44606 0.44660 0.45666 0.46509 + Eigenvalues --- 0.46778 0.46936 0.47572 0.47836 0.47846 + Eigenvalues --- 0.48050 0.48244 0.49030 0.49092 0.49155 + Eigenvalues --- 0.49499 0.49619 0.52587 0.53683 0.54326 + Eigenvalues --- 0.56946 0.57418 0.73612 0.81458 0.95237 + Eigenvalues --- 0.95794 1.76001 3.88937 11.44651 24.63892 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.59896523D-02 EMin= 2.20449246D-03 + Quartic linear search produced a step of -0.52923. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.600 + Iteration 1 RMS(Cart)= 0.17804149 RMS(Int)= 0.00850305 + Iteration 2 RMS(Cart)= 0.16181081 RMS(Int)= 0.00432182 + Iteration 3 RMS(Cart)= 0.01480924 RMS(Int)= 0.00011852 + Iteration 4 RMS(Cart)= 0.00010066 RMS(Int)= 0.00011551 + Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011551 + Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00002109 + Iteration 2 RMS(Cart)= 0.00001807 RMS(Int)= 0.00002356 + Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00002629 + Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00002792 + Iteration 5 RMS(Cart)= 0.00000231 RMS(Int)= 0.00002879 + Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00002924 + Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002946 + ITry= 1 IFail=0 DXMaxC= 2.27D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.64387 -0.00316 -0.00110 -0.00469 -0.00578 2.63808 + R2 2.64213 -0.00155 0.00021 -0.00339 -0.00318 2.63895 + R3 2.05692 0.00015 0.00000 0.00043 0.00043 2.05736 + R4 2.63125 0.00032 0.00035 0.00132 0.00167 2.63292 + R5 2.05543 0.00018 0.00007 0.00050 0.00057 2.05600 + R6 2.65248 -0.00207 -0.00127 -0.00555 -0.00687 2.64560 + R7 2.61306 -0.00458 -0.00340 -0.00762 -0.01103 2.60203 + R8 2.63460 -0.00012 0.00185 -0.00674 -0.00489 2.62971 + R9 2.83776 0.00561 0.00108 0.01416 0.01520 2.85296 + R10 2.63268 0.00224 0.00085 0.00453 0.00538 2.63806 + R11 2.04710 0.00095 0.00189 -0.00348 -0.00159 2.04551 + R12 2.05906 -0.00097 0.00003 -0.00143 -0.00140 2.05766 + R13 2.73178 -0.00040 0.00163 -0.00665 -0.00494 2.72684 + R14 2.06942 -0.00268 0.00033 -0.00139 -0.00106 2.06836 + R15 2.06299 -0.00077 0.00023 -0.00210 -0.00187 2.06112 + R16 2.89599 -0.00021 0.00600 -0.01719 -0.01114 2.88485 + R17 4.81488 0.01445 -0.01265 0.10132 0.08770 4.90257 + R18 3.96842 0.00295 0.00000 0.00000 0.00001 3.96843 + R19 4.80150 0.01857 -0.04334 0.03640 -0.00747 4.79403 + R20 3.96843 0.01672 0.00000 0.00000 0.00000 3.96842 + R21 2.56300 -0.00374 -0.00070 0.00288 0.00218 2.56517 + R22 2.57522 -0.00597 -0.00412 -0.00345 -0.00757 2.56765 + R23 3.20207 -0.00019 -0.00077 -0.00110 -0.00187 3.20020 + R24 1.92238 -0.00246 -0.00079 -0.00775 -0.00855 1.91383 + R25 2.75018 -0.00432 -0.00567 -0.01022 -0.01589 2.73429 + R26 1.92774 -0.00112 0.00237 -0.01179 -0.00941 1.91833 + R27 2.78113 -0.00896 -0.00738 0.00538 -0.00200 2.77913 + R28 2.91126 -0.00004 -0.00020 0.00056 0.00034 2.91161 + R29 2.06146 0.00019 0.00139 -0.00205 -0.00066 2.06080 + R30 2.94017 -0.01601 -0.00804 -0.01403 -0.02207 2.91811 + R31 2.88240 0.00032 -0.00007 0.00067 0.00061 2.88301 + R32 2.08299 0.00011 -0.00153 -0.00012 -0.00165 2.08134 + R33 2.07441 0.00012 0.00009 0.00035 0.00043 2.07484 + R34 2.88116 0.00079 0.00052 0.00187 0.00241 2.88358 + R35 2.07357 -0.00003 0.00010 -0.00041 -0.00031 2.07326 + R36 2.07275 -0.00094 -0.00034 -0.00078 -0.00112 2.07163 + R37 2.91017 -0.00024 0.00035 -0.00110 -0.00076 2.90941 + R38 2.88093 0.00603 0.00143 0.00721 0.00864 2.88957 + R39 2.07429 0.00009 -0.00006 0.00024 0.00017 2.07446 + R40 2.08048 0.00001 -0.00001 -0.00011 -0.00012 2.08036 + R41 2.07434 -0.00003 0.00002 -0.00013 -0.00010 2.07423 + R42 2.08143 0.00003 -0.00001 0.00011 0.00010 2.08152 + R43 2.06224 -0.00053 -0.00001 -0.00036 -0.00037 2.06187 + R44 2.89822 0.00061 -0.00028 0.00949 0.00921 2.90743 + R45 2.96113 -0.00105 -0.00427 0.00003 -0.00424 2.95689 + R46 2.34722 0.00336 -0.00543 0.01186 0.00643 2.35365 + R47 2.53726 -0.00073 -0.00399 0.00820 0.00421 2.54147 + R48 2.90289 0.00025 -0.00019 0.00053 0.00034 2.90323 + R49 2.89332 -0.00167 0.00708 0.00488 0.01196 2.90528 + R50 2.90913 0.00008 0.00026 -0.00004 0.00022 2.90935 + R51 2.07236 -0.00048 -0.00016 -0.00069 -0.00085 2.07151 + R52 2.07387 0.00004 -0.00005 -0.00019 -0.00023 2.07364 + R53 2.07333 -0.00011 0.00001 -0.00014 -0.00012 2.07321 + R54 2.06593 0.00225 0.00726 0.00513 0.01239 2.07832 + R55 2.06801 -0.00048 0.00024 -0.00098 -0.00073 2.06727 + R56 2.07485 0.00002 -0.00023 0.00004 -0.00019 2.07466 + R57 2.07488 -0.00009 -0.00009 -0.00038 -0.00047 2.07441 + R58 2.07211 0.00023 -0.00004 0.00060 0.00056 2.07266 + R59 2.07406 0.00002 0.00000 -0.00007 -0.00007 2.07399 + R60 3.06524 0.01062 -0.02578 0.01651 -0.00927 3.05597 + R61 2.93966 0.00016 -0.00052 0.00108 0.00056 2.94021 + R62 2.83990 -0.00652 -0.00882 0.00518 -0.00366 2.83625 + R63 2.89644 -0.00118 -0.00057 -0.00040 -0.00098 2.89547 + R64 2.89379 -0.00041 0.00009 -0.00057 -0.00048 2.89332 + R65 2.87897 0.00007 0.00270 -0.00292 -0.00020 2.87877 + R66 2.07628 0.00023 0.00002 0.00005 0.00007 2.07635 + R67 2.06399 -0.00038 -0.00006 -0.00022 -0.00028 2.06372 + R68 2.78818 0.00005 -0.00026 0.00158 0.00131 2.78950 + R69 2.88511 0.00111 0.00278 -0.00430 -0.00152 2.88360 + R70 2.07512 0.00013 -0.00002 0.00021 0.00018 2.07531 + R71 2.06748 -0.00004 0.00002 -0.00016 -0.00014 2.06734 + R72 2.07010 -0.00004 -0.00006 0.00002 -0.00003 2.07007 + R73 2.07229 -0.00004 0.00008 -0.00021 -0.00013 2.07215 + R74 2.06673 -0.00157 0.00015 -0.00170 -0.00156 2.06517 + R75 2.07110 0.00012 -0.00004 -0.00004 -0.00008 2.07102 + R76 2.07170 -0.00010 -0.00006 0.00005 -0.00001 2.07169 + R77 2.60584 -0.00109 -0.00144 -0.00136 -0.00280 2.60304 + R78 2.68967 0.00046 0.00096 -0.00055 0.00041 2.69009 + R79 2.68341 0.00217 -0.00049 0.00180 0.00131 2.68472 + R80 2.05658 -0.00087 -0.00053 -0.00224 -0.00276 2.05382 + R81 2.59224 0.00060 0.00121 0.00066 0.00187 2.59411 + R82 2.05387 -0.00007 -0.00028 -0.00004 -0.00033 2.05355 + R83 2.70172 0.00169 0.00049 0.00050 0.00100 2.70272 + R84 2.68401 0.00028 -0.00021 0.00050 0.00029 2.68430 + R85 2.68354 -0.00134 -0.00036 -0.00009 -0.00045 2.68309 + R86 2.05715 0.00051 0.00032 0.00060 0.00092 2.05807 + R87 2.68054 0.00106 0.00111 0.00042 0.00153 2.68208 + R88 2.61746 -0.00962 -0.00317 -0.00509 -0.00827 2.60919 + R89 2.65021 -0.00159 -0.00256 0.00394 0.00139 2.65160 + R90 2.78020 -0.00328 -0.00314 0.00147 -0.00167 2.77853 + R91 2.63670 -0.00090 -0.00276 0.00454 0.00178 2.63848 + R92 2.79326 -0.00120 0.00048 -0.00450 -0.00402 2.78924 + R93 2.59341 0.00274 0.00142 -0.00041 0.00102 2.59444 + R94 2.82093 0.00078 0.00013 0.00142 0.00156 2.82249 + R95 2.69166 0.00315 0.00169 0.00075 0.00243 2.69410 + R96 2.76794 0.00030 -0.00281 0.00433 0.00152 2.76947 + R97 2.04751 0.00003 0.00005 -0.00004 0.00001 2.04751 + R98 2.07017 -0.00024 -0.00036 0.00019 -0.00017 2.07000 + R99 2.07215 -0.00073 -0.00041 -0.00036 -0.00077 2.07138 + R100 2.06969 0.00127 0.00253 -0.00247 0.00006 2.06974 + R101 2.55545 -0.00105 -0.00077 -0.00060 -0.00137 2.55408 + R102 2.30477 0.00082 0.00066 -0.00019 0.00047 2.30524 + R103 2.72525 -0.00023 -0.00097 0.00101 0.00004 2.72529 + R104 2.07477 0.00001 0.00008 0.00002 0.00009 2.07487 + R105 2.07150 0.00013 -0.00002 0.00031 0.00029 2.07179 + R106 2.85807 0.00000 -0.00048 0.00032 -0.00016 2.85791 + R107 2.07308 0.00007 0.00009 0.00015 0.00023 2.07332 + R108 2.07283 -0.00034 -0.00001 -0.00166 -0.00167 2.07115 + R109 2.07228 0.00006 0.00017 -0.00011 0.00005 2.07233 + R110 2.60954 -0.00049 0.00071 -0.00197 -0.00126 2.60828 + R111 2.68793 -0.00006 0.00035 -0.00096 -0.00061 2.68732 + R112 2.67818 -0.00207 -0.00029 -0.00433 -0.00463 2.67355 + R113 2.04744 0.00236 0.00110 0.00349 0.00460 2.05203 + R114 2.59586 0.00090 -0.00031 0.00176 0.00145 2.59731 + R115 2.05586 0.00008 -0.00004 0.00011 0.00007 2.05594 + R116 2.68712 -0.00097 -0.00180 -0.00074 -0.00253 2.68459 + R117 2.70516 -0.00016 -0.00052 0.00001 -0.00050 2.70466 + R118 2.68313 0.00069 -0.00063 0.00210 0.00147 2.68460 + R119 2.05854 -0.00006 -0.00004 -0.00009 -0.00013 2.05841 + R120 2.60056 -0.00037 -0.00040 -0.00005 -0.00045 2.60011 + R121 2.05261 0.00096 -0.00173 0.00388 0.00215 2.05476 + R122 2.68566 -0.00087 -0.00026 -0.00134 -0.00159 2.68406 + R123 2.67732 0.00052 -0.00033 0.00092 0.00059 2.67792 + R124 2.05724 -0.00008 -0.00030 -0.00004 -0.00034 2.05690 + R125 2.60197 0.00024 0.00044 0.00052 0.00096 2.60293 + R126 2.05876 -0.00008 0.00006 -0.00018 -0.00011 2.05864 + R127 2.05748 -0.00002 0.00000 -0.00007 -0.00007 2.05741 + R128 2.06749 0.00107 -0.00063 0.00181 0.00118 2.06867 + R129 2.06847 0.00495 0.00207 0.01186 0.01393 2.08240 + R130 2.64626 0.00352 -0.00643 0.03436 0.02792 2.67418 + R131 3.02356 -0.00598 0.00000 0.00000 0.00000 3.02356 + R132 1.87867 0.00366 -0.00705 0.00937 0.00232 1.88100 + R133 2.07116 -0.00654 -0.00503 -0.03464 -0.03967 2.03148 + R134 2.84578 -0.00227 0.00207 0.00933 0.01205 2.85783 + R135 2.85836 -0.00325 -0.00319 -0.01029 -0.01347 2.84488 + R136 2.84621 0.00561 -0.00116 -0.00062 -0.00124 2.84497 + R137 2.07224 -0.00056 0.00091 -0.00104 -0.00013 2.07211 + R138 2.07792 -0.00072 -0.00153 -0.00216 -0.00369 2.07423 + R139 2.06148 0.00059 -0.00052 0.00125 0.00073 2.06221 + R140 2.05680 0.00671 0.01009 0.02312 0.03321 2.09001 + R141 2.03358 0.00391 0.00162 0.01292 0.01443 2.04801 + R142 2.07973 -0.00248 -0.00217 -0.00920 -0.01137 2.06836 + R143 2.60054 0.00047 0.00027 0.00065 0.00092 2.60146 + R144 2.05199 0.00253 0.00178 0.00141 0.00320 2.05518 + R145 2.05686 -0.00001 -0.00051 -0.00019 -0.00070 2.05616 + R146 2.67605 0.00038 -0.00004 -0.00054 -0.00058 2.67547 + R147 2.60205 0.00055 -0.00026 -0.00036 -0.00062 2.60143 + R148 2.05852 -0.00005 0.00024 -0.00086 -0.00062 2.05791 + R149 2.05704 0.00002 0.00003 0.00002 0.00005 2.05709 + A1 2.10116 -0.00098 -0.00046 -0.00584 -0.00630 2.09486 + A2 2.08628 0.00028 0.00026 0.00240 0.00266 2.08894 + A3 2.09562 0.00071 0.00019 0.00346 0.00366 2.09928 + A4 2.07702 0.00000 0.00013 0.00030 0.00043 2.07745 + A5 2.12647 -0.00043 0.00040 -0.00118 -0.00078 2.12568 + A6 2.07968 0.00043 -0.00053 0.00089 0.00036 2.08004 + A7 2.11415 0.00239 0.00109 0.00804 0.00915 2.12330 + A8 2.10057 -0.00219 -0.00239 -0.00633 -0.00871 2.09186 + A9 2.06810 -0.00019 0.00124 -0.00162 -0.00040 2.06771 + A10 2.07898 -0.00218 -0.00082 -0.00940 -0.01021 2.06877 + A11 2.05072 -0.00060 0.00192 0.00416 0.00604 2.05676 + A12 2.15021 0.00270 -0.00107 0.00456 0.00349 2.15371 + A13 2.10083 -0.00042 -0.00059 0.00461 0.00401 2.10484 + A14 2.07610 0.00046 0.00103 -0.00591 -0.00488 2.07123 + A15 2.10624 -0.00004 -0.00045 0.00130 0.00085 2.10710 + A16 2.09397 0.00120 0.00061 0.00232 0.00292 2.09690 + A17 2.09907 -0.00124 -0.00057 -0.00426 -0.00482 2.09425 + A18 2.09012 0.00004 -0.00004 0.00193 0.00189 2.09201 + A19 1.93859 0.00038 -0.00594 -0.00821 -0.01408 1.92451 + A20 1.87438 -0.00077 -0.00070 -0.00231 -0.00314 1.87124 + A21 1.85059 -0.00018 -0.00215 -0.00433 -0.00642 1.84417 + A22 1.95256 0.00137 0.00183 0.01484 0.01668 1.96923 + A23 1.90643 -0.00084 0.00110 -0.00065 0.00047 1.90689 + A24 1.89225 0.00225 -0.00002 0.00657 0.00652 1.89876 + A25 1.98430 -0.00190 -0.00012 -0.01403 -0.01414 1.97016 + A26 1.11378 -0.00594 0.01299 -0.01298 0.00018 1.11397 + A27 1.99227 -0.01344 0.01350 -0.01230 0.00120 1.99347 + A28 2.12326 0.01471 0.00333 0.00126 0.00460 2.12786 + A29 2.16762 -0.00115 -0.01681 0.01104 -0.00577 2.16185 + A30 2.04634 -0.00952 0.00036 0.00967 0.01006 2.05640 + A31 2.14989 0.02571 0.00248 -0.02139 -0.01888 2.13101 + A32 2.05006 -0.01244 -0.00029 0.01076 0.01050 2.06056 + A33 1.98727 -0.00474 0.01370 -0.02268 -0.00905 1.97822 + A34 2.18946 0.00929 -0.02591 0.05386 0.02787 2.21733 + A35 1.96906 0.00221 0.01006 -0.02036 -0.01039 1.95867 + A36 1.84886 0.01948 0.01371 0.01885 0.03269 1.88155 + A37 1.87573 0.00267 -0.00990 -0.00026 -0.01025 1.86548 + A38 1.95429 -0.02793 -0.00487 -0.01466 -0.01983 1.93446 + A39 1.91325 -0.00328 -0.00191 -0.00822 -0.01010 1.90314 + A40 1.94526 0.00315 0.00319 0.00827 0.01153 1.95680 + A41 1.92375 0.00636 -0.00040 -0.00364 -0.00410 1.91965 + A42 1.99297 -0.00088 -0.00139 -0.00221 -0.00361 1.98935 + A43 1.89345 0.00130 0.00012 0.00375 0.00384 1.89729 + A44 1.88495 -0.00093 0.00055 -0.00169 -0.00111 1.88384 + A45 1.89113 -0.00324 0.00110 -0.00521 -0.00406 1.88707 + A46 1.94275 0.00356 0.00015 0.00417 0.00429 1.94704 + A47 1.85296 0.00024 -0.00047 0.00151 0.00104 1.85400 + A48 1.94079 0.00225 0.00064 0.00220 0.00285 1.94364 + A49 1.90053 -0.00182 -0.00080 -0.00130 -0.00210 1.89843 + A50 1.97689 -0.00103 -0.00002 -0.00288 -0.00291 1.97397 + A51 1.84981 -0.00009 -0.00005 0.00018 0.00012 1.84994 + A52 1.88419 0.00023 -0.00087 0.00020 -0.00067 1.88352 + A53 1.90716 0.00053 0.00113 0.00183 0.00297 1.91014 + A54 1.92157 -0.00519 -0.00027 -0.00624 -0.00645 1.91512 + A55 1.90722 0.00157 0.00030 0.00342 0.00370 1.91092 + A56 1.92189 0.00152 0.00042 0.00074 0.00115 1.92304 + A57 1.93488 0.00046 0.00112 0.00241 0.00355 1.93843 + A58 1.91403 0.00279 -0.00126 0.00182 0.00051 1.91454 + A59 1.86350 -0.00097 -0.00030 -0.00196 -0.00226 1.86124 + A60 1.91899 0.00076 -0.00156 0.00370 0.00209 1.92107 + 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 05:30:37 2021, MaxMem= 4294967296 cpu: 34.8 elap: 2.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 3.12D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.376191 -3.607322 -1.449846 + 2 6 0 -4.999911 -3.128277 -2.705945 + 3 6 0 -3.832440 -2.376596 -2.820951 + 4 6 0 -3.036437 -2.080731 -1.707928 + 5 6 0 -3.438178 -2.548185 -0.460295 + 6 6 0 -4.601694 -3.307986 -0.327046 + 7 1 0 -6.282658 -4.201794 -1.348845 + 8 1 0 -5.595481 -3.322520 -3.595488 + 9 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-3.394189 2.558551 + 90 1 0 4.325764 -3.787869 3.000748 + 91 6 0 4.885784 -4.393822 0.978158 + 92 1 0 5.213568 -5.402692 1.258303 + 93 1 0 3.859412 -4.447583 0.597496 + 94 1 0 5.526154 -4.031985 0.164775 + 95 8 0 4.525727 -1.392043 3.838638 + 96 6 0 3.374178 -0.595913 -0.359832 + 97 6 0 2.301414 -1.454785 -0.231060 + 98 6 0 4.281128 -0.778440 -1.439834 + 99 6 0 2.119723 -2.547083 -1.111672 + 100 1 0 1.591287 -1.315169 0.578497 + 101 6 0 4.109414 -1.805736 -2.336634 + 102 1 0 5.138556 -0.115569 -1.535038 + 103 6 0 1.071644 -3.487936 -0.925952 + 104 6 0 3.038522 -2.728250 -2.194009 + 105 1 0 4.814792 -1.940207 -3.155690 + 106 6 0 0.926767 -4.551276 -1.787043 + 107 1 0 0.395714 -3.359916 -0.083916 + 108 6 0 2.854437 -3.830430 -3.070760 + 109 6 0 1.820962 -4.719395 -2.873460 + 110 1 0 0.120653 -5.266755 -1.635316 + 111 1 0 3.549364 -3.967009 -3.898520 + 112 1 0 1.691466 -5.561969 -3.550695 + 113 6 0 3.473899 2.409845 -0.702416 + 114 1 0 3.167056 1.634604 -1.411784 + 115 16 0 0.369933 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Rotational constants (GHZ): 0.0369566 0.0324830 0.0296739 + Leave Link 202 at Thu Oct 7 05:30:38 2021, MaxMem= 4294967296 cpu: 8.6 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13057.0384055212 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3872116594 Hartrees. + Nuclear repulsion after empirical dispersion term = 13056.6511938618 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7869 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.20D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 684 + GePol: Fraction of low-weight points (<1% of avg) = 8.69% + GePol: Cavity surface area = 951.251 Ang**2 + GePol: Cavity volume = 1311.550 Ang**3 + Leave Link 301 at Thu Oct 7 05:30:39 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.56D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1220 1209 1214 1220 1220 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 05:30:57 2021, MaxMem= 4294967296 cpu: 270.7 elap: 18.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 05:30:58 2021, MaxMem= 4294967296 cpu: 11.4 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.993805 0.110600 0.010754 0.002019 Ang= 12.76 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.06346713358 + Leave Link 401 at Thu Oct 7 05:31:23 2021, MaxMem= 4294967296 cpu: 364.8 elap: 25.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 920000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 185763483. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 7853. + Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 7861 149. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 7853. + Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 7866 7791. + E= -3704.76324390505 + DIIS: error= 1.94D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.76324390505 IErMin= 1 ErrMin= 1.94D-02 + ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-01 BMatP= 2.11D-01 + IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.73D-03 MaxDP=9.96D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.72D-03 CP: 1.01D+00 + E= -3703.55165329202 Delta-E= 1.211590613035 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.76324390505 IErMin= 2 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 2.11D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.877D+00 0.123D+00 + Coeff: 0.877D+00 0.123D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=7.11D-04 MaxDP=6.40D-02 DE= 1.21D+00 OVMax= 1.02D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.73D-04 CP: 9.95D-01 1.31D-01 + E= -3705.13088617095 Delta-E= -1.579232878932 Rises=F Damp=F + DIIS: error= 3.01D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.13088617095 IErMin= 3 ErrMin= 3.01D-03 + ErrMax= 3.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-02 BMatP= 2.11D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-01 0.127D+00 0.898D+00 + Coeff: -0.244D-01 0.127D+00 0.898D+00 + Gap= 0.140 Goal= None Shift= 0.000 + RMSDP=2.34D-04 MaxDP=3.03D-02 DE=-1.58D+00 OVMax= 3.23D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.97D-04 CP: 9.95D-01 2.01D-01 9.47D-01 + E= -3705.15796150682 Delta-E= -0.027075335867 Rises=F Damp=F + DIIS: error= 3.02D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.15796150682 IErMin= 3 ErrMin= 3.01D-03 + ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-02 BMatP= 3.67D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-01 0.633D-01 0.532D+00 0.435D+00 + Coeff: -0.307D-01 0.633D-01 0.532D+00 0.435D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=1.16D-04 MaxDP=1.78D-02 DE=-2.71D-02 OVMax= 2.18D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.25D-05 CP: 9.96D-01 2.00D-01 9.74D-01 5.49D-01 + E= -3705.16705824663 Delta-E= -0.009096739806 Rises=F Damp=F + DIIS: error= 1.07D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.16705824663 IErMin= 5 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-03 BMatP= 1.15D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-01 0.150D-01 0.162D+00 0.261D+00 0.574D+00 + Coeff: -0.117D-01 0.150D-01 0.162D+00 0.261D+00 0.574D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.54D-05 MaxDP=4.56D-03 DE=-9.10D-03 OVMax= 6.17D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.21D-05 CP: 9.95D-01 2.01D-01 9.74D-01 6.04D-01 6.52D-01 + E= -3705.16792396621 Delta-E= -0.000865719583 Rises=F Damp=F + DIIS: error= 2.65D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.16792396621 IErMin= 6 ErrMin= 2.65D-04 + ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-04 BMatP= 1.10D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-02 0.233D-02 0.403D-01 0.108D+00 0.334D+00 0.519D+00 + Coeff: -0.354D-02 0.233D-02 0.403D-01 0.108D+00 0.334D+00 0.519D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=1.77D-03 DE=-8.66D-04 OVMax= 1.76D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.17D-06 CP: 9.95D-01 2.00D-01 9.75D-01 6.14D-01 6.84D-01 + CP: 6.25D-01 + E= -3705.16803455738 Delta-E= -0.000110591176 Rises=F Damp=F + DIIS: error= 5.36D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.16803455738 IErMin= 7 ErrMin= 5.36D-05 + ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.07D-06 BMatP= 1.29D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.631D-03-0.319D-03 0.325D-02 0.275D-01 0.108D+00 0.265D+00 + Coeff-Com: 0.597D+00 + Coeff: -0.631D-03-0.319D-03 0.325D-02 0.275D-01 0.108D+00 0.265D+00 + Coeff: 0.597D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.51D-06 MaxDP=5.03D-04 DE=-1.11D-04 OVMax= 6.27D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.45D-06 CP: 9.95D-01 2.00D-01 9.75D-01 6.16D-01 6.87D-01 + CP: 6.76D-01 7.35D-01 + E= -3705.16804178444 Delta-E= -0.000007227056 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.16804178444 IErMin= 8 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-06 BMatP= 9.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-03-0.351D-03-0.132D-02 0.709D-02 0.356D-01 0.111D+00 + Coeff-Com: 0.341D+00 0.507D+00 + Coeff: -0.115D-03-0.351D-03-0.132D-02 0.709D-02 0.356D-01 0.111D+00 + Coeff: 0.341D+00 0.507D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.25D-04 DE=-7.23D-06 OVMax= 3.26D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.61D-07 CP: 9.95D-01 2.00D-01 9.75D-01 6.16D-01 6.91D-01 + CP: 6.75D-01 7.57D-01 5.60D-01 + E= -3705.16804289549 Delta-E= -0.000001111050 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.16804289549 IErMin= 9 ErrMin= 6.53D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.76D-08 BMatP= 1.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D-05-0.147D-03-0.108D-02 0.687D-03 0.694D-02 0.298D-01 + Coeff-Com: 0.113D+00 0.269D+00 0.582D+00 + Coeff: 0.443D-05-0.147D-03-0.108D-02 0.687D-03 0.694D-02 0.298D-01 + Coeff: 0.113D+00 0.269D+00 0.582D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=4.13D-07 MaxDP=3.60D-05 DE=-1.11D-06 OVMax= 1.26D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.81D-07 CP: 9.95D-01 2.00D-01 9.75D-01 6.16D-01 6.91D-01 + CP: 6.78D-01 7.58D-01 6.24D-01 6.73D-01 + E= -3705.16804298475 Delta-E= -0.000000089261 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.16804298475 IErMin=10 ErrMin= 2.63D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-08 BMatP= 9.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-04-0.314D-04-0.442D-03-0.748D-03-0.172D-02-0.374D-03 + Coeff-Com: 0.112D-01 0.768D-01 0.347D+00 0.568D+00 + Coeff: 0.208D-04-0.314D-04-0.442D-03-0.748D-03-0.172D-02-0.374D-03 + Coeff: 0.112D-01 0.768D-01 0.347D+00 0.568D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=1.38D-05 DE=-8.93D-08 OVMax= 3.83D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.53D-08 CP: 9.95D-01 2.00D-01 9.75D-01 6.16D-01 6.92D-01 + CP: 6.78D-01 7.61D-01 6.25D-01 7.58D-01 6.48D-01 + E= -3705.16804300338 Delta-E= -0.000000018630 Rises=F Damp=F + DIIS: error= 6.92D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.16804300338 IErMin=11 ErrMin= 6.92D-07 + ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-09 BMatP= 1.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.961D-05-0.468D-05-0.145D-03-0.424D-03-0.140D-02-0.233D-02 + Coeff-Com: -0.258D-02 0.193D-01 0.135D+00 0.292D+00 0.561D+00 + Coeff: 0.961D-05-0.468D-05-0.145D-03-0.424D-03-0.140D-02-0.233D-02 + Coeff: -0.258D-02 0.193D-01 0.135D+00 0.292D+00 0.561D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=4.31D-08 MaxDP=4.88D-06 DE=-1.86D-08 OVMax= 8.62D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.01D-08 CP: 9.95D-01 2.00D-01 9.75D-01 6.16D-01 6.92D-01 + CP: 6.78D-01 7.61D-01 6.27D-01 7.63D-01 7.02D-01 + CP: 7.04D-01 + E= -3705.16804300409 Delta-E= -0.000000000709 Rises=F Damp=F + DIIS: error= 2.73D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.16804300409 IErMin=12 ErrMin= 2.73D-07 + ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-10 BMatP= 1.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-05 0.139D-05-0.256D-04-0.147D-03-0.594D-03-0.131D-02 + Coeff-Com: -0.296D-02 0.111D-02 0.331D-01 0.935D-01 0.324D+00 0.553D+00 + Coeff: 0.299D-05 0.139D-05-0.256D-04-0.147D-03-0.594D-03-0.131D-02 + Coeff: -0.296D-02 0.111D-02 0.331D-01 0.935D-01 0.324D+00 0.553D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.65D-08 MaxDP=1.89D-06 DE=-7.09D-10 OVMax= 3.38D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.01D-08 CP: 9.95D-01 2.00D-01 9.75D-01 6.16D-01 6.91D-01 + CP: 6.78D-01 7.61D-01 6.28D-01 7.67D-01 7.02D-01 + CP: 7.60D-01 6.35D-01 + E= -3705.16804300439 Delta-E= -0.000000000302 Rises=F Damp=F + DIIS: error= 7.84D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.16804300439 IErMin=13 ErrMin= 7.84D-08 + ErrMax= 7.84D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-11 BMatP= 1.89D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.899D-06 0.126D-05-0.149D-05-0.496D-04-0.229D-03-0.572D-03 + Coeff-Com: -0.152D-02-0.112D-02 0.720D-02 0.280D-01 0.139D+00 0.323D+00 + Coeff-Com: 0.506D+00 + Coeff: 0.899D-06 0.126D-05-0.149D-05-0.496D-04-0.229D-03-0.572D-03 + Coeff: -0.152D-02-0.112D-02 0.720D-02 0.280D-01 0.139D+00 0.323D+00 + Coeff: 0.506D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=5.66D-09 MaxDP=7.53D-07 DE=-3.02D-10 OVMax= 1.17D-06 + + Error on total polarization charges = 0.01470 + SCF Done: E(RB3LYP) = -3705.16804300 A.U. after 13 cycles + NFock= 13 Conv=0.57D-08 -V/T= 2.0041 + KE= 3.689880259702D+03 PE=-3.477580498219D+04 EE= 1.432410548562D+04 + Leave Link 502 at Thu Oct 7 05:58:34 2021, MaxMem= 4294967296 cpu: 25282.5 elap: 1630.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 231 + Leave Link 701 at Thu Oct 7 05:59:04 2021, MaxMem= 4294967296 cpu: 448.5 elap: 29.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 05:59:04 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 06:03:03 2021, MaxMem= 4294967296 cpu: 3518.4 elap: 238.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.09580494D+00 1.72529984D+00-1.66909760D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000224570 0.000116966 0.000014708 + 2 6 -0.000814447 -0.000229869 0.000206870 + 3 6 -0.000288896 -0.000522834 0.001600817 + 4 6 -0.000530240 0.000446356 -0.000526799 + 5 6 0.000093077 -0.000888378 -0.001709845 + 6 6 0.000181589 -0.000194192 -0.000612086 + 7 1 -0.000047753 0.000125010 -0.000007770 + 8 1 -0.000150542 -0.000010922 -0.000028881 + 9 1 -0.001049843 0.000446534 -0.002181308 + 10 1 -0.000175107 0.000410660 0.000154168 + 11 8 0.001779928 0.000587679 -0.001007577 + 12 6 0.000767042 0.000831116 0.001398737 + 13 1 0.001656047 0.002622744 0.000581341 + 14 1 0.000948020 0.001373632 -0.000468855 + 15 17 0.028095474 0.012979840 0.029907713 + 16 6 -0.000183265 0.002760118 -0.000392829 + 17 7 -0.004733658 0.002455907 -0.003328060 + 18 1 -0.000040186 -0.003922303 0.001493727 + 19 7 0.000689494 0.003352630 0.003957914 + 20 1 -0.001489822 -0.003654630 0.002401167 + 21 6 0.001235991 -0.001198450 -0.002950432 + 22 6 0.002530837 -0.001112823 -0.000056596 + 23 1 -0.000213329 0.000207812 0.000052821 + 24 6 0.000600612 0.000850175 -0.000066465 + 25 6 -0.000765942 -0.000964016 -0.000374066 + 26 1 -0.000051437 -0.000866960 0.000321098 + 27 1 -0.000328315 0.000268035 -0.000166418 + 28 6 -0.000053087 0.000485860 -0.000062615 + 29 1 0.000143279 0.000324045 0.000134560 + 30 1 0.000207866 0.000222980 -0.000712395 + 31 1 0.000020770 -0.000234599 -0.000012766 + 32 1 0.000072556 -0.000099887 -0.000064774 + 33 1 0.000113635 0.000144821 0.000231172 + 34 1 -0.000213580 -0.000014045 -0.000097049 + 35 6 0.003376919 -0.001901218 0.002990769 + 36 1 0.001761659 -0.000583931 0.000237366 + 37 6 0.003800025 -0.002522352 0.003639183 + 38 6 -0.001076891 0.000119494 -0.000386742 + 39 6 0.000011346 -0.000628511 0.000932576 + 40 1 -0.000028315 -0.000330361 -0.000211871 + 41 1 -0.000092813 0.000025626 0.000217489 + 42 1 0.000042808 -0.000041941 0.000062744 + 43 6 0.000290904 0.000713617 0.000046237 + 44 1 0.001260604 -0.000983434 -0.000529559 + 45 1 -0.000104263 -0.000479348 -0.000105974 + 46 1 -0.000133126 -0.000089762 0.000232064 + 47 6 0.000431556 -0.000054066 -0.000407291 + 48 1 -0.000109320 0.000005847 -0.000097265 + 49 1 0.000050188 0.000178745 -0.000230244 + 50 1 -0.000005393 -0.000078093 0.000070768 + 51 8 0.005587253 0.005922553 -0.005783101 + 52 6 -0.001273186 0.000170839 0.002170328 + 53 6 0.000054892 -0.000783929 0.000303326 + 54 6 0.000386241 -0.000549440 0.000110883 + 55 6 -0.000449343 0.000194711 -0.000174248 + 56 1 -0.000192658 0.000164462 -0.000317587 + 57 1 0.000400643 0.000000406 -0.000574961 + 58 1 -0.000106069 0.000083023 -0.000192078 + 59 1 0.000101383 -0.000247730 0.000064905 + 60 1 0.000100617 0.000016086 0.000083470 + 61 1 0.000003253 0.000042645 -0.000201436 + 62 7 -0.000892831 0.000532818 -0.002108889 + 63 6 -0.000460880 0.000058383 -0.000006387 + 64 1 -0.000135201 -0.000200026 0.000525795 + 65 1 -0.000102232 -0.000030151 -0.000017792 + 66 1 -0.000029568 0.000072879 0.000081621 + 67 6 -0.000633059 0.000584927 0.000065703 + 68 6 0.000146868 0.000165867 0.000723511 + 69 6 0.000250958 0.000306851 0.000417801 + 70 6 0.000382541 0.000016367 -0.000276062 + 71 1 -0.000006600 -0.000073269 0.000190846 + 72 6 -0.000282229 0.000311785 0.000683923 + 73 1 -0.000055658 -0.000118273 -0.000202852 + 74 6 -0.000206548 -0.000008535 0.000154941 + 75 1 -0.000204541 0.000130439 -0.000343027 + 76 7 -0.000058730 0.000150166 -0.000934558 + 77 6 -0.000748695 0.000551419 -0.000232528 + 78 6 0.000391539 -0.000211190 0.000242712 + 79 6 0.000987168 -0.000264840 0.001224390 + 80 6 -0.000668666 -0.000075487 0.000050596 + 81 1 0.000063013 -0.000011679 -0.000022737 + 82 6 -0.002007706 0.000482080 0.000315198 + 83 1 -0.000198455 -0.000035850 0.000068195 + 84 1 -0.000774721 0.000122120 0.000276251 + 85 1 0.000017150 -0.000225322 -0.000288230 + 86 6 -0.001505563 0.000765924 0.000246085 + 87 8 0.002338774 -0.000025869 0.001348662 + 88 6 0.000046426 0.000182750 -0.000054211 + 89 1 0.000223404 -0.000055493 -0.000405512 + 90 1 0.000381665 -0.000272517 0.000371632 + 91 6 0.000156897 0.000049165 -0.000168705 + 92 1 0.000186310 0.000023421 0.000031447 + 93 1 0.000709669 -0.000194853 -0.000008705 + 94 1 -0.000195723 -0.000025090 -0.000014041 + 95 8 0.001065456 -0.000188332 -0.000758050 + 96 6 -0.000118381 -0.001274112 -0.001653625 + 97 6 0.000773561 -0.000137762 0.000106034 + 98 6 -0.000017007 0.000284853 0.000336210 + 99 6 0.000485685 -0.000031927 0.000135615 + 100 1 -0.000221552 -0.000075124 -0.000022507 + 101 6 0.000269431 0.000455539 0.000551812 + 102 1 0.000038989 -0.000334082 -0.000122541 + 103 6 0.001726248 0.000575484 0.000918518 + 104 6 0.000513601 0.000059849 0.000344535 + 105 1 -0.000029077 -0.000010993 -0.000053414 + 106 6 0.000181758 0.000260967 0.000146630 + 107 1 0.000261770 0.000680789 0.001349442 + 108 6 0.000148973 -0.000015479 0.000239719 + 109 6 0.000073466 -0.000049528 0.000172959 + 110 1 -0.000030788 -0.000057876 0.000020257 + 111 1 -0.000002285 0.000002969 -0.000004267 + 112 1 -0.000038901 -0.000015487 -0.000013847 + 113 6 0.000438139 0.000323299 -0.000890245 + 114 1 -0.000254301 -0.000077954 0.000515662 + 115 16 -0.002361132 -0.000634903 0.000078697 + 116 6 -0.008396263 0.007862187 0.007566895 + 117 1 -0.001208848 0.001914901 -0.001550896 + 118 8 0.003957761 -0.011679850 0.002059342 + 119 6 -0.012637198 -0.036532218 -0.031185207 + 120 1 0.004646732 0.011604505 0.001342226 + 121 6 0.022532144 0.033580041 0.017823142 + 122 6 -0.001819049 0.002703698 0.002772190 + 123 1 -0.000638760 -0.000636789 -0.000006925 + 124 1 0.000879319 -0.002620160 -0.000542866 + 125 1 -0.000389538 0.000207982 0.000394747 + 126 6 -0.034155140 -0.020436337 -0.021024106 + 127 1 0.005312718 -0.002967564 -0.002984678 + 128 1 -0.013373837 -0.002192088 -0.006936210 + 129 1 0.002728578 0.000663034 -0.002434625 + 130 1 -0.007582363 0.000438325 0.003431554 + 131 6 0.000083719 0.000156732 -0.000648006 + 132 6 -0.000087955 -0.000511649 -0.000944293 + 133 1 -0.001092408 0.000166373 0.000047072 + 134 1 -0.000355067 0.000262900 0.000218851 + 135 6 -0.000044768 0.000162769 -0.000231848 + 136 6 -0.000296872 0.000054792 0.000074074 + 137 1 0.000096216 -0.000087732 -0.000119199 + 138 1 -0.000048663 0.000004088 -0.000032881 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.036532218 RMS 0.004816821 + Leave Link 716 at Thu Oct 7 06:03:03 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.034890837 RMS 0.005168176 + Search for a local minimum. + Step number 16 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .51186D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 14 15 16 + DE= -9.52D-03 DEPred=-1.47D-02 R= 6.48D-01 + TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4855D+00 + Trust test= 6.48D-01 RLast= 4.95D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00216 0.00234 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00315 0.00339 0.00365 0.00395 0.00405 + Eigenvalues --- 0.00420 0.00496 0.00604 0.00641 0.00695 + Eigenvalues --- 0.00799 0.00856 0.00857 0.00974 0.00988 + Eigenvalues --- 0.01044 0.01078 0.01109 0.01135 0.01195 + Eigenvalues --- 0.01294 0.01330 0.01405 0.01430 0.01473 + Eigenvalues --- 0.01493 0.01603 0.01631 0.01670 0.01714 + Eigenvalues --- 0.01766 0.01778 0.01779 0.01787 0.01793 + Eigenvalues --- 0.01801 0.01814 0.01818 0.01859 0.01904 + Eigenvalues --- 0.01934 0.01960 0.01980 0.01991 0.02000 + Eigenvalues --- 0.02003 0.02008 0.02014 0.02017 0.02058 + Eigenvalues --- 0.02064 0.02068 0.02078 0.02086 0.02102 + Eigenvalues --- 0.02108 0.02119 0.02124 0.02135 0.02135 + Eigenvalues --- 0.02141 0.02149 0.02154 0.02154 0.02157 + Eigenvalues --- 0.02164 0.02171 0.02173 0.02176 0.02178 + Eigenvalues --- 0.02183 0.02206 0.02224 0.02249 0.02256 + Eigenvalues --- 0.02264 0.02288 0.02316 0.02651 0.02812 + Eigenvalues --- 0.02920 0.03054 0.03108 0.03186 0.03570 + Eigenvalues --- 0.03714 0.03876 0.04029 0.04192 0.04267 + Eigenvalues --- 0.04396 0.04441 0.04519 0.04630 0.04685 + Eigenvalues --- 0.04764 0.04788 0.04871 0.04900 0.04966 + Eigenvalues --- 0.04991 0.05135 0.05193 0.05203 0.05288 + Eigenvalues --- 0.05330 0.05331 0.05358 0.05425 0.05454 + Eigenvalues --- 0.05461 0.05493 0.05547 0.05589 0.05611 + Eigenvalues --- 0.05614 0.05644 0.05674 0.05687 0.05741 + Eigenvalues --- 0.05761 0.05767 0.05797 0.05946 0.05986 + Eigenvalues --- 0.06104 0.06170 0.06318 0.06397 0.06446 + Eigenvalues --- 0.06631 0.06786 0.06900 0.06976 0.07039 + Eigenvalues --- 0.07182 0.07558 0.07651 0.07799 0.07900 + Eigenvalues --- 0.07948 0.07955 0.08247 0.08416 0.08543 + Eigenvalues --- 0.08874 0.08943 0.09120 0.09382 0.10043 + Eigenvalues --- 0.10721 0.10982 0.11213 0.11217 0.11555 + Eigenvalues --- 0.11762 0.11995 0.12366 0.12441 0.13458 + Eigenvalues --- 0.13576 0.14010 0.14598 0.14663 0.14841 + Eigenvalues --- 0.15518 0.15634 0.15905 0.15966 0.15978 + Eigenvalues --- 0.15983 0.15985 0.15989 0.15991 0.15994 + Eigenvalues --- 0.15994 0.15995 0.15997 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 + Eigenvalues --- 0.16004 0.16021 0.16060 0.16394 0.17193 + Eigenvalues --- 0.17672 0.17816 0.18477 0.18673 0.19927 + Eigenvalues --- 0.20177 0.20359 0.21392 0.21411 0.21869 + Eigenvalues --- 0.21946 0.21995 0.21999 0.22181 0.22246 + Eigenvalues --- 0.22308 0.22567 0.22649 0.22679 0.22880 + Eigenvalues --- 0.23335 0.23427 0.23498 0.23654 0.23718 + Eigenvalues --- 0.23806 0.24345 0.24411 0.24566 0.24601 + Eigenvalues --- 0.24710 0.24729 0.24745 0.24852 0.24884 + Eigenvalues --- 0.24910 0.24964 0.24979 0.25002 0.25554 + Eigenvalues --- 0.25893 0.26182 0.26369 0.26940 0.27425 + Eigenvalues --- 0.27619 0.28221 0.28540 0.28651 0.28735 + Eigenvalues --- 0.28837 0.29015 0.29213 0.29276 0.29355 + Eigenvalues --- 0.29414 0.29455 0.29766 0.31128 0.31671 + Eigenvalues --- 0.31878 0.32616 0.33104 0.33376 0.33521 + Eigenvalues --- 0.33529 0.33602 0.33663 0.33699 0.33794 + Eigenvalues --- 0.33855 0.33876 0.33880 0.33895 0.33908 + Eigenvalues --- 0.33916 0.33925 0.33929 0.33933 0.33949 + Eigenvalues --- 0.33955 0.33976 0.34008 0.34011 0.34014 + Eigenvalues --- 0.34023 0.34055 0.34070 0.34093 0.34107 + Eigenvalues --- 0.34110 0.34118 0.34132 0.34141 0.34149 + Eigenvalues --- 0.34153 0.34207 0.34209 0.34222 0.34240 + Eigenvalues --- 0.34283 0.34345 0.34391 0.34446 0.34556 + Eigenvalues --- 0.34566 0.34631 0.34687 0.34766 0.34802 + Eigenvalues --- 0.34822 0.34886 0.34896 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34989 0.35007 0.35013 0.35015 + Eigenvalues --- 0.35025 0.35053 0.35090 0.35118 0.35122 + Eigenvalues --- 0.35149 0.35199 0.35251 0.35417 0.35483 + Eigenvalues --- 0.35555 0.35590 0.35977 0.36226 0.36294 + Eigenvalues --- 0.36618 0.36732 0.36901 0.37096 0.38461 + Eigenvalues --- 0.38734 0.39188 0.39529 0.39738 0.39854 + Eigenvalues --- 0.40282 0.40424 0.40732 0.40889 0.40967 + Eigenvalues --- 0.41829 0.41942 0.41990 0.42154 0.42288 + Eigenvalues --- 0.42567 0.42727 0.42778 0.42889 0.43069 + Eigenvalues --- 0.44370 0.44598 0.44809 0.45827 0.46526 + Eigenvalues --- 0.46826 0.46984 0.47575 0.47825 0.47851 + Eigenvalues --- 0.48035 0.48220 0.49034 0.49094 0.49158 + Eigenvalues --- 0.49495 0.49618 0.52472 0.53622 0.54328 + Eigenvalues --- 0.56903 0.57573 0.71448 0.76316 0.94565 + Eigenvalues --- 0.95246 1.73483 3.79591 10.89640 24.43346 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.96733744D-02 EMin= 2.15689383D-03 + Quartic linear search produced a step of -0.16860. + Iteration 1 RMS(Cart)= 0.26965601 RMS(Int)= 0.00492888 + Iteration 2 RMS(Cart)= 0.01964556 RMS(Int)= 0.00097916 + Iteration 3 RMS(Cart)= 0.00014155 RMS(Int)= 0.00097776 + Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00097776 + Iteration 1 RMS(Cart)= 0.00024933 RMS(Int)= 0.00015471 + Iteration 2 RMS(Cart)= 0.00011858 RMS(Int)= 0.00017232 + Iteration 3 RMS(Cart)= 0.00005887 RMS(Int)= 0.00019055 + Iteration 4 RMS(Cart)= 0.00002942 RMS(Int)= 0.00020101 + Iteration 5 RMS(Cart)= 0.00001470 RMS(Int)= 0.00020647 + Iteration 6 RMS(Cart)= 0.00000733 RMS(Int)= 0.00020924 + Iteration 7 RMS(Cart)= 0.00000365 RMS(Int)= 0.00021063 + Iteration 8 RMS(Cart)= 0.00000182 RMS(Int)= 0.00021133 + Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00021167 + ITry= 1 IFail=0 DXMaxC= 1.62D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63808 0.00093 0.00097 -0.00124 -0.00025 2.63783 + R2 2.63895 0.00115 0.00054 -0.00087 -0.00034 2.63861 + R3 2.05736 -0.00012 -0.00007 0.00029 0.00022 2.05758 + R4 2.63292 -0.00075 -0.00028 0.00100 0.00074 2.63367 + R5 2.05600 -0.00009 -0.00010 0.00028 0.00019 2.05619 + R6 2.64560 0.00067 0.00116 -0.00487 -0.00372 2.64188 + R7 2.60203 0.00177 0.00186 -0.00598 -0.00389 2.59815 + R8 2.62971 0.00227 0.00083 0.00075 0.00156 2.63127 + R9 2.85296 -0.00263 -0.00256 0.00468 0.00179 2.85475 + R10 2.63806 -0.00033 -0.00091 0.00283 0.00190 2.63996 + R11 2.04551 0.00245 0.00027 0.00230 0.00257 2.04807 + R12 2.05766 -0.00036 0.00024 0.00095 0.00118 2.05884 + R13 2.72684 0.00179 0.00083 -0.00119 -0.00066 2.72619 + R14 2.06836 0.00187 0.00018 -0.00045 -0.00027 2.06809 + R15 2.06112 0.00009 0.00032 -0.00224 -0.00193 2.05919 + R16 2.88485 0.00183 0.00188 -0.01124 -0.00911 2.87574 + R17 4.90257 0.00674 -0.01479 0.24992 0.24102 5.14360 + R18 3.96843 0.00340 0.00000 0.00000 -0.00002 3.96841 + R19 4.79403 0.01940 0.00126 0.20801 0.21188 5.00590 + R20 3.96842 0.01715 0.00000 0.00000 0.00000 3.96843 + R21 2.56517 -0.00595 -0.00037 0.00297 0.00260 2.56778 + R22 2.56765 -0.00148 0.00128 -0.00629 -0.00502 2.56263 + R23 3.20020 0.00007 0.00032 -0.00104 -0.00072 3.19948 + R24 1.91383 0.00123 0.00144 -0.00706 -0.00562 1.90822 + R25 2.73429 0.00220 0.00268 -0.00200 0.00068 2.73496 + R26 1.91833 0.00224 0.00159 -0.00475 -0.00316 1.91517 + R27 2.77913 -0.00674 0.00034 -0.00436 -0.00403 2.77510 + R28 2.91161 -0.00201 -0.00006 -0.00380 -0.00386 2.90775 + R29 2.06080 0.00004 0.00011 0.00039 0.00050 2.06131 + R30 2.91811 -0.00999 0.00372 -0.01087 -0.00715 2.91096 + R31 2.88301 0.00084 -0.00010 0.00094 0.00084 2.88385 + R32 2.08134 0.00071 0.00028 -0.00057 -0.00030 2.08105 + R33 2.07484 -0.00009 -0.00007 0.00030 0.00023 2.07507 + R34 2.88358 0.00017 -0.00041 0.00021 -0.00020 2.88337 + R35 2.07326 -0.00030 0.00005 -0.00049 -0.00044 2.07282 + R36 2.07163 0.00064 0.00019 0.00041 0.00060 2.07223 + R37 2.90941 -0.00098 0.00013 -0.00316 -0.00303 2.90639 + R38 2.88957 0.00396 -0.00146 0.00477 0.00331 2.89288 + R39 2.07446 -0.00015 -0.00003 -0.00020 -0.00023 2.07423 + R40 2.08036 -0.00002 0.00002 -0.00019 -0.00017 2.08020 + R41 2.07423 0.00001 0.00002 -0.00020 -0.00018 2.07405 + R42 2.08152 -0.00010 -0.00002 -0.00015 -0.00017 2.08136 + R43 2.06187 -0.00071 0.00006 0.00076 0.00082 2.06269 + R44 2.90743 -0.00200 -0.00155 -0.00586 -0.00741 2.90002 + R45 2.95689 -0.00020 0.00072 -0.00963 -0.00892 2.94797 + R46 2.35365 -0.00989 -0.00108 -0.00731 -0.00839 2.34526 + R47 2.54147 -0.00089 -0.00071 -0.00271 -0.00342 2.53805 + R48 2.90323 -0.00053 -0.00006 -0.00161 -0.00167 2.90156 + R49 2.90528 0.00029 -0.00202 0.00872 0.00670 2.91199 + R50 2.90935 -0.00015 -0.00004 0.00020 0.00017 2.90952 + R51 2.07151 0.00036 0.00014 0.00017 0.00031 2.07182 + R52 2.07364 -0.00016 0.00004 0.00027 0.00031 2.07395 + R53 2.07321 0.00005 0.00002 -0.00006 -0.00004 2.07317 + R54 2.07832 -0.00144 -0.00209 0.01143 0.00934 2.08766 + R55 2.06727 0.00049 0.00012 0.00016 0.00029 2.06756 + R56 2.07466 -0.00002 0.00003 -0.00037 -0.00034 2.07432 + R57 2.07441 0.00009 0.00008 -0.00028 -0.00020 2.07421 + R58 2.07266 -0.00015 -0.00009 0.00026 0.00017 2.07283 + R59 2.07399 0.00001 0.00001 -0.00010 -0.00009 2.07389 + R60 3.05597 0.00499 0.00156 0.05575 0.05731 3.11328 + R61 2.94021 -0.00008 -0.00009 -0.00022 -0.00032 2.93989 + R62 2.83625 -0.00243 0.00062 -0.01104 -0.01041 2.82584 + R63 2.89547 -0.00033 0.00016 -0.00190 -0.00173 2.89373 + R64 2.89332 0.00108 0.00008 -0.00246 -0.00237 2.89094 + R65 2.87877 -0.00047 0.00003 0.00445 0.00442 2.88319 + R66 2.07635 -0.00012 -0.00001 0.00075 0.00074 2.07709 + R67 2.06372 -0.00038 0.00005 0.00056 0.00061 2.06432 + R68 2.78950 0.00030 -0.00022 -0.00470 -0.00491 2.78459 + R69 2.88360 0.00078 0.00026 0.00425 0.00454 2.88814 + R70 2.07531 -0.00007 -0.00003 -0.00014 -0.00017 2.07513 + R71 2.06734 0.00009 0.00002 0.00005 0.00008 2.06741 + R72 2.07007 -0.00002 0.00001 0.00006 0.00006 2.07013 + R73 2.07215 0.00002 0.00002 -0.00010 -0.00008 2.07207 + R74 2.06517 0.00057 0.00026 -0.00209 -0.00183 2.06335 + R75 2.07102 0.00001 0.00001 0.00061 0.00063 2.07165 + R76 2.07169 0.00002 0.00000 0.00008 0.00008 2.07177 + R77 2.60304 0.00048 0.00047 -0.00380 -0.00333 2.59972 + R78 2.69009 0.00045 -0.00007 0.00143 0.00136 2.69145 + R79 2.68472 0.00197 -0.00022 -0.00389 -0.00412 2.68060 + R80 2.05382 0.00004 0.00047 0.00045 0.00091 2.05474 + R81 2.59411 -0.00081 -0.00032 0.00219 0.00188 2.59599 + R82 2.05355 -0.00009 0.00006 -0.00119 -0.00114 2.05241 + R83 2.70272 0.00136 -0.00017 0.00000 -0.00017 2.70255 + R84 2.68430 0.00014 -0.00005 -0.00142 -0.00146 2.68283 + R85 2.68309 -0.00100 0.00008 0.00183 0.00191 2.68499 + R86 2.05807 0.00025 -0.00016 0.00091 0.00075 2.05882 + R87 2.68208 0.00033 -0.00026 0.00033 0.00007 2.68215 + R88 2.60919 -0.00757 0.00139 -0.00514 -0.00376 2.60543 + R89 2.65160 -0.00157 -0.00023 -0.00107 -0.00131 2.65029 + R90 2.77853 -0.00425 0.00028 -0.00391 -0.00363 2.77490 + R91 2.63848 -0.00446 -0.00030 -0.00299 -0.00330 2.63518 + R92 2.78924 0.00180 0.00068 -0.00071 -0.00003 2.78921 + R93 2.59444 0.00405 -0.00017 0.00171 0.00155 2.59598 + R94 2.82249 -0.00037 -0.00026 -0.00016 -0.00043 2.82206 + R95 2.69410 0.00369 -0.00041 0.00247 0.00208 2.69618 + R96 2.76947 -0.00186 -0.00026 -0.00260 -0.00286 2.76661 + R97 2.04751 0.00001 0.00000 0.00020 0.00020 2.04771 + R98 2.07000 -0.00001 0.00003 -0.00016 -0.00013 2.06987 + R99 2.07138 0.00060 0.00013 0.00028 0.00041 2.07179 + R100 2.06974 -0.00004 -0.00001 0.00061 0.00060 2.07035 + R101 2.55408 -0.00023 0.00023 -0.00146 -0.00122 2.55285 + R102 2.30524 0.00062 -0.00008 0.00088 0.00080 2.30604 + R103 2.72529 -0.00038 -0.00001 -0.00059 -0.00060 2.72469 + R104 2.07487 -0.00005 -0.00002 -0.00012 -0.00014 2.07473 + R105 2.07179 0.00007 -0.00005 0.00032 0.00027 2.07207 + R106 2.85791 -0.00014 0.00003 -0.00014 -0.00012 2.85779 + R107 2.07332 -0.00011 -0.00004 -0.00005 -0.00009 2.07323 + R108 2.07115 0.00067 0.00028 -0.00116 -0.00087 2.07028 + R109 2.07233 0.00008 -0.00001 0.00023 0.00022 2.07254 + R110 2.60828 0.00147 0.00021 -0.00038 -0.00017 2.60811 + R111 2.68732 0.00040 0.00010 0.00080 0.00090 2.68822 + R112 2.67355 0.00099 0.00078 -0.00281 -0.00203 2.67152 + R113 2.05203 -0.00013 -0.00078 0.00204 0.00126 2.05329 + R114 2.59731 0.00008 -0.00024 0.00112 0.00088 2.59819 + R115 2.05594 -0.00028 -0.00001 -0.00024 -0.00025 2.05569 + R116 2.68459 0.00015 0.00043 -0.00287 -0.00244 2.68215 + R117 2.70466 0.00010 0.00008 -0.00112 -0.00104 2.70363 + R118 2.68460 0.00002 -0.00025 0.00139 0.00115 2.68574 + R119 2.05841 -0.00002 0.00002 -0.00003 -0.00001 2.05840 + R120 2.60011 0.00007 0.00008 -0.00019 -0.00011 2.60000 + R121 2.05476 -0.00089 -0.00036 0.00041 0.00005 2.05481 + R122 2.68406 0.00020 0.00027 -0.00127 -0.00100 2.68307 + R123 2.67792 -0.00007 -0.00010 0.00013 0.00003 2.67794 + R124 2.05690 0.00003 0.00006 -0.00041 -0.00035 2.05654 + R125 2.60293 -0.00012 -0.00016 0.00129 0.00112 2.60405 + R126 2.05864 0.00000 0.00002 -0.00007 -0.00005 2.05860 + R127 2.05741 0.00000 0.00001 0.00000 0.00001 2.05742 + R128 2.06867 0.00039 -0.00020 0.00017 -0.00003 2.06864 + R129 2.08240 -0.00061 -0.00235 0.00824 0.00589 2.08829 + R130 2.67418 -0.01468 -0.00471 0.00777 0.00306 2.67724 + R131 3.02356 -0.00846 0.00000 0.00000 0.00000 3.02356 + R132 1.88100 -0.00149 -0.00039 -0.01438 -0.01477 1.86622 + R133 2.03148 0.00851 0.00669 -0.01093 -0.00424 2.02725 + R134 2.85783 -0.00163 -0.00203 0.00063 -0.00717 2.85066 + R135 2.84488 0.00280 0.00227 0.00005 0.00232 2.84720 + R136 2.84497 0.00455 0.00021 0.00755 0.00239 2.84735 + R137 2.07211 -0.00029 0.00002 -0.00271 -0.00268 2.06943 + R138 2.07423 0.00069 0.00062 -0.00260 -0.00198 2.07225 + R139 2.06221 -0.00029 -0.00012 0.00064 0.00052 2.06273 + R140 2.09001 -0.00465 -0.00560 0.00404 -0.00156 2.08846 + R141 2.04801 -0.00145 -0.00243 0.01258 0.01216 2.06017 + R142 2.06836 0.00215 0.00192 -0.01032 -0.00841 2.05996 + R143 2.60146 -0.00028 -0.00016 0.00198 0.00182 2.60329 + R144 2.05518 0.00105 -0.00054 0.00198 0.00144 2.05662 + R145 2.05616 0.00019 0.00012 -0.00119 -0.00107 2.05509 + R146 2.67547 0.00025 0.00010 -0.00097 -0.00087 2.67460 + R147 2.60143 0.00086 0.00010 -0.00101 -0.00090 2.60053 + R148 2.05791 0.00012 0.00010 0.00072 0.00082 2.05872 + R149 2.05709 -0.00001 -0.00001 0.00008 0.00007 2.05716 + A1 2.09486 0.00119 0.00106 -0.00114 -0.00006 2.09479 + A2 2.08894 -0.00060 -0.00045 0.00000 -0.00045 2.08849 + A3 2.09928 -0.00060 -0.00062 0.00115 0.00053 2.09981 + A4 2.07745 -0.00014 -0.00007 0.00079 0.00077 2.07822 + A5 2.12568 0.00013 0.00013 -0.00209 -0.00198 2.12370 + A6 2.08004 0.00001 -0.00006 0.00129 0.00121 2.08125 + A7 2.12330 -0.00134 -0.00154 0.00168 0.00001 2.12331 + A8 2.09186 0.00194 0.00147 -0.00259 -0.00131 2.09055 + A9 2.06771 -0.00060 0.00007 0.00101 0.00138 2.06908 + A10 2.06877 0.00237 0.00172 -0.00160 0.00024 2.06901 + A11 2.05676 -0.00232 -0.00102 0.00762 0.00634 2.06310 + A12 2.15371 -0.00003 -0.00059 -0.00625 -0.00670 2.14701 + A13 2.10484 -0.00192 -0.00068 0.00082 0.00011 2.10496 + A14 2.07123 0.00124 0.00082 -0.00071 0.00013 2.07136 + A15 2.10710 0.00069 -0.00014 -0.00010 -0.00023 2.10687 + A16 2.09690 -0.00016 -0.00049 -0.00051 -0.00102 2.09588 + A17 2.09425 0.00036 0.00081 0.00045 0.00127 2.09552 + A18 2.09201 -0.00020 -0.00032 0.00006 -0.00025 2.09177 + A19 1.92451 0.00229 0.00237 -0.00422 -0.00282 1.92170 + A20 1.87124 0.00179 0.00053 0.00050 0.00025 1.87150 + A21 1.84417 0.00166 0.00108 0.00459 0.00589 1.85006 + A22 1.96923 -0.00329 -0.00281 0.01857 0.01650 1.98574 + A23 1.90689 -0.00132 -0.00008 -0.01165 -0.01172 1.89518 + A24 1.89876 -0.00015 -0.00110 0.00528 0.00425 1.90301 + A25 1.97016 0.00137 0.00238 -0.01741 -0.01559 1.95457 + A26 1.11397 -0.00663 -0.00003 -0.08073 -0.08249 1.03147 + A27 1.99347 -0.02061 -0.00020 -0.00031 -0.00066 1.99281 + A28 2.12786 0.01382 -0.00077 0.01230 0.01136 2.13922 + A29 2.16185 0.00684 0.00097 -0.01190 -0.01108 2.15077 + A30 2.05640 -0.01129 -0.00170 -0.00025 -0.00209 2.05431 + A31 2.13101 0.03240 0.00318 0.01988 0.02290 2.15391 + A32 2.06056 -0.01707 -0.00177 -0.01135 -0.01330 2.04726 + A33 1.97822 -0.01014 0.00153 0.00384 0.00528 1.98350 + A34 2.21733 0.01318 -0.00470 0.00940 0.00462 2.22195 + A35 1.95867 0.00383 0.00175 -0.00006 0.00159 1.96027 + A36 1.88155 0.01959 -0.00551 0.00911 0.00357 1.88512 + A37 1.86548 0.00412 0.00173 -0.00370 -0.00192 1.86355 + A38 1.93446 -0.03078 0.00334 -0.01756 -0.01414 1.92032 + A39 1.90314 -0.00466 0.00170 -0.00252 -0.00088 1.90227 + A40 1.95680 0.00241 -0.00194 0.00479 0.00282 1.95962 + A41 1.91965 0.00975 0.00069 0.00956 0.01025 1.92990 + A42 1.98935 -0.00200 0.00061 -0.00336 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 06:03:07 2021, MaxMem= 4294967296 cpu: 56.2 elap: 4.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 4.03D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.609305 -2.465749 -1.865366 + 2 6 0 -5.286857 -1.638472 -2.942457 + 3 6 0 -4.043740 -1.008780 -2.964325 + 4 6 0 -3.117043 -1.178450 -1.931410 + 5 6 0 -3.461795 -1.991856 -0.855159 + 6 6 0 -4.701972 -2.633862 -0.817458 + 7 1 0 -6.575733 -2.966713 -1.841148 + 8 1 0 -5.982838 -1.469532 -3.761608 + 9 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1.006012 2.839666 2.423697 + 116 6 0 -1.744254 -0.569963 -2.096661 + 117 1 0 -1.204531 -1.293452 -2.734200 + 118 8 0 -0.953274 -0.459943 -0.926452 + 119 6 0 -1.816219 0.865999 -2.798684 + 120 1 0 -1.789157 1.477892 -1.917948 + 121 6 0 -0.614347 1.206414 -3.644388 + 122 6 0 -0.693499 0.791446 -5.090626 + 123 1 0 -0.315050 1.584546 -5.744078 + 124 1 0 -0.021787 -0.066003 -5.217475 + 125 1 0 -1.695709 0.498732 -5.409015 + 126 6 0 0.787914 1.254243 -3.095130 + 127 1 0 1.491158 0.680452 -3.725685 + 128 1 0 0.969708 2.329149 -3.102505 + 129 1 0 0.855853 0.836971 -2.090367 + 130 1 0 -1.488129 0.006915 -0.239972 + 131 6 0 0.469666 -4.138635 1.597789 + 132 6 0 -0.057362 -5.311494 1.103397 + 133 1 0 1.545492 -3.974296 1.603009 + 134 1 0 0.600971 -6.088809 0.722546 + 135 6 0 -2.307067 -4.537606 1.550682 + 136 6 0 -1.458178 -5.512089 1.077886 + 137 1 0 -3.386031 -4.686311 1.526551 + 138 1 0 -1.862449 -6.440648 0.678641 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0381224 0.0347728 0.0312777 + Leave Link 202 at Thu Oct 7 06:03:08 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13321.9977611528 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4067302783 Hartrees. + Nuclear repulsion after empirical dispersion term = 13321.5910308745 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7249 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.28D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.75% + GePol: Cavity surface area = 887.783 Ang**2 + GePol: Cavity volume = 1282.623 Ang**3 + Leave Link 301 at Thu Oct 7 06:03:08 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1255 1231 1240 1249 1255 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 06:03:27 2021, MaxMem= 4294967296 cpu: 271.1 elap: 18.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 06:03:28 2021, MaxMem= 4294967296 cpu: 10.6 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.989644 -0.119596 -0.029776 0.073580 Ang= -16.51 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07349924752 + Leave Link 401 at Thu Oct 7 06:03:51 2021, MaxMem= 4294967296 cpu: 337.1 elap: 22.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157644003. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.98D-14 for 3940. + Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 3940 2732. + Iteration 1 A^-1*A deviation from unit magnitude is 1.98D-14 for 3940. + Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 7247 7151. + E= -3704.98142893660 + DIIS: error= 1.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.98142893660 IErMin= 1 ErrMin= 1.11D-02 + ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-01 BMatP= 1.22D-01 + IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.73D-03 MaxDP=1.10D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.73D-03 CP: 1.01D+00 + E= -3703.57419113023 Delta-E= 1.407237806376 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.98142893660 IErMin= 1 ErrMin= 1.11D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 1.22D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.929D+00 0.715D-01 + Coeff: 0.929D+00 0.715D-01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=6.10D-04 MaxDP=2.41D-02 DE= 1.41D+00 OVMax= 9.34D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.80D-04 CP: 9.98D-01 1.09D-01 + E= -3705.17228784574 Delta-E= -1.598096715519 Rises=F Damp=F + DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.17228784574 IErMin= 3 ErrMin= 1.80D-03 + ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-02 BMatP= 1.22D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-01 0.804D-01 0.942D+00 + Coeff: -0.223D-01 0.804D-01 0.942D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.82D-04 MaxDP=2.19D-02 DE=-1.60D+00 OVMax= 3.21D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.63D-04 CP: 9.97D-01 1.55D-01 9.58D-01 + E= -3705.17961725849 Delta-E= -0.007329412747 Rises=F Damp=F + DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.17961725849 IErMin= 4 ErrMin= 1.55D-03 + ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.90D-03 BMatP= 1.46D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.328D-01 0.426D-01 0.587D+00 0.403D+00 + Coeff: -0.328D-01 0.426D-01 0.587D+00 0.403D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=1.22D-02 DE=-7.33D-03 OVMax= 2.34D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.13D-05 CP: 9.98D-01 1.52D-01 9.87D-01 4.75D-01 + E= -3705.18702490008 Delta-E= -0.007407641588 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.18702490008 IErMin= 5 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-04 BMatP= 7.90D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.101D-01 0.181D+00 0.219D+00 0.602D+00 + Coeff: -0.122D-01 0.101D-01 0.181D+00 0.219D+00 0.602D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.66D-05 MaxDP=2.38D-03 DE=-7.41D-03 OVMax= 5.45D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.78D-05 CP: 9.98D-01 1.52D-01 9.86D-01 5.40D-01 6.74D-01 + E= -3705.18740130772 Delta-E= -0.000376407643 Rises=F Damp=F + DIIS: error= 1.53D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.18740130772 IErMin= 6 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-05 BMatP= 4.26D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-02 0.145D-02 0.439D-01 0.859D-01 0.352D+00 0.520D+00 + Coeff: -0.359D-02 0.145D-02 0.439D-01 0.859D-01 0.352D+00 0.520D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=9.71D-06 MaxDP=1.37D-03 DE=-3.76D-04 OVMax= 1.67D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.36D-06 CP: 9.98D-01 1.52D-01 9.87D-01 5.37D-01 7.28D-01 + CP: 6.22D-01 + E= -3705.18746027777 Delta-E= -0.000058970047 Rises=F Damp=F + DIIS: error= 4.09D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.18746027777 IErMin= 7 ErrMin= 4.09D-05 + ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-06 BMatP= 6.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.701D-03-0.253D-03 0.427D-02 0.237D-01 0.128D+00 0.293D+00 + Coeff-Com: 0.552D+00 + Coeff: -0.701D-03-0.253D-03 0.427D-02 0.237D-01 0.128D+00 0.293D+00 + Coeff: 0.552D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=3.86D-04 DE=-5.90D-05 OVMax= 5.10D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.04D-06 CP: 9.98D-01 1.52D-01 9.87D-01 5.40D-01 7.32D-01 + CP: 6.65D-01 7.04D-01 + E= -3705.18746549653 Delta-E= -0.000005218757 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.18746549653 IErMin= 8 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.91D-07 BMatP= 6.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D-04-0.289D-03-0.205D-02 0.548D-02 0.410D-01 0.125D+00 + Coeff-Com: 0.334D+00 0.496D+00 + Coeff: -0.778D-04-0.289D-03-0.205D-02 0.548D-02 0.410D-01 0.125D+00 + Coeff: 0.334D+00 0.496D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.02D-06 MaxDP=1.36D-04 DE=-5.22D-06 OVMax= 1.79D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.90D-07 CP: 9.98D-01 1.52D-01 9.87D-01 5.41D-01 7.34D-01 + CP: 6.70D-01 7.27D-01 6.12D-01 + E= -3705.18746627721 Delta-E= -0.000000780681 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.18746627721 IErMin= 9 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.95D-08 BMatP= 8.91D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-04-0.136D-03-0.167D-02 0.595D-03 0.981D-02 0.407D-01 + Coeff-Com: 0.132D+00 0.282D+00 0.536D+00 + Coeff: 0.262D-04-0.136D-03-0.167D-02 0.595D-03 0.981D-02 0.407D-01 + Coeff: 0.132D+00 0.282D+00 0.536D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=3.26D-07 MaxDP=5.00D-05 DE=-7.81D-07 OVMax= 6.78D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.49D-07 CP: 9.98D-01 1.52D-01 9.87D-01 5.41D-01 7.35D-01 + CP: 6.73D-01 7.28D-01 6.25D-01 6.79D-01 + E= -3705.18746633561 Delta-E= -0.000000058400 Rises=F Damp=F + DIIS: error= 4.33D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.18746633561 IErMin=10 ErrMin= 4.33D-06 + ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-08 BMatP= 7.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.295D-04-0.266D-04-0.626D-03-0.661D-03-0.180D-02 0.824D-03 + Coeff-Com: 0.154D-01 0.732D-01 0.327D+00 0.587D+00 + Coeff: 0.295D-04-0.266D-04-0.626D-03-0.661D-03-0.180D-02 0.824D-03 + Coeff: 0.154D-01 0.732D-01 0.327D+00 0.587D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.49D-05 DE=-5.84D-08 OVMax= 2.19D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.45D-08 CP: 9.98D-01 1.52D-01 9.87D-01 5.41D-01 7.35D-01 + CP: 6.74D-01 7.31D-01 6.42D-01 7.51D-01 6.87D-01 + E= -3705.18746634749 Delta-E= -0.000000011885 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.18746634749 IErMin=11 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-04-0.347D-05-0.211D-03-0.434D-03-0.195D-02-0.319D-02 + Coeff-Com: -0.286D-02 0.173D-01 0.143D+00 0.339D+00 0.510D+00 + Coeff: 0.147D-04-0.347D-05-0.211D-03-0.434D-03-0.195D-02-0.319D-02 + Coeff: -0.286D-02 0.173D-01 0.143D+00 0.339D+00 0.510D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=4.79D-08 MaxDP=5.46D-06 DE=-1.19D-08 OVMax= 9.24D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.27D-08 CP: 9.98D-01 1.52D-01 9.87D-01 5.41D-01 7.35D-01 + CP: 6.74D-01 7.32D-01 6.42D-01 7.62D-01 7.39D-01 + CP: 6.35D-01 + E= -3705.18746634890 Delta-E= -0.000000001412 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.18746634890 IErMin=12 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-10 BMatP= 1.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-05 0.185D-05-0.296D-04-0.143D-03-0.821D-03-0.182D-02 + Coeff-Com: -0.366D-02-0.664D-03 0.333D-01 0.104D+00 0.283D+00 0.586D+00 + Coeff: 0.385D-05 0.185D-05-0.296D-04-0.143D-03-0.821D-03-0.182D-02 + Coeff: -0.366D-02-0.664D-03 0.333D-01 0.104D+00 0.283D+00 0.586D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.75D-08 MaxDP=1.69D-06 DE=-1.41D-09 OVMax= 3.55D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.10D-08 CP: 9.98D-01 1.52D-01 9.87D-01 5.41D-01 7.35D-01 + CP: 6.74D-01 7.32D-01 6.43D-01 7.67D-01 7.40D-01 + CP: 7.11D-01 6.56D-01 + E= -3705.18746634827 Delta-E= 0.000000000633 Rises=F Damp=F + DIIS: error= 8.87D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= -3705.18746634890 IErMin=13 ErrMin= 8.87D-08 + ErrMax= 8.87D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-11 BMatP= 1.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-06 0.144D-05 0.656D-05-0.373D-04-0.283D-03-0.741D-03 + Coeff-Com: -0.186D-02-0.228D-02 0.387D-02 0.240D-01 0.109D+00 0.348D+00 + Coeff-Com: 0.521D+00 + Coeff: 0.734D-06 0.144D-05 0.656D-05-0.373D-04-0.283D-03-0.741D-03 + Coeff: -0.186D-02-0.228D-02 0.387D-02 0.240D-01 0.109D+00 0.348D+00 + Coeff: 0.521D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=6.13D-09 MaxDP=6.04D-07 DE= 6.33D-10 OVMax= 1.19D-06 + + Error on total polarization charges = 0.01446 + SCF Done: E(RB3LYP) = -3705.18746635 A.U. after 13 cycles + NFock= 13 Conv=0.61D-08 -V/T= 2.0041 + KE= 3.690019504892D+03 PE=-3.530533345106D+04 EE= 1.458853544895D+04 + Leave Link 502 at Thu Oct 7 06:33:14 2021, MaxMem= 4294967296 cpu: 27184.0 elap: 1763.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Thu Oct 7 06:33:49 2021, MaxMem= 4294967296 cpu: 532.1 elap: 35.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 06:33:49 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 06:38:04 2021, MaxMem= 4294967296 cpu: 3996.8 elap: 254.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.25540435D+00 1.95265825D+00-1.23609997D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000152738 0.000060865 0.000197271 + 2 6 -0.000604347 -0.000418411 -0.000021353 + 3 6 0.000089031 -0.001449887 0.002104191 + 4 6 0.000143989 0.002021709 -0.004043600 + 5 6 -0.000154896 -0.001140207 -0.001320400 + 6 6 -0.001062488 0.000478490 -0.001092898 + 7 1 -0.000117617 0.000198471 -0.000068302 + 8 1 -0.000301048 0.000199627 -0.000016196 + 9 1 0.000686288 0.000270703 -0.000317095 + 10 1 -0.000105702 0.000657038 0.000748818 + 11 8 -0.000050689 0.002410300 -0.000806363 + 12 6 0.005335963 0.001930420 0.003249453 + 13 1 0.001542984 0.001318351 0.000280938 + 14 1 0.001501743 0.000454255 0.000714593 + 15 17 0.018862707 -0.000896662 0.015425904 + 16 6 -0.000212700 -0.000057680 -0.003076756 + 17 7 -0.004782553 0.005855976 -0.004902986 + 18 1 -0.000413703 -0.002219967 0.004033830 + 19 7 0.001978079 0.004656719 0.004738618 + 20 1 -0.001000436 -0.002237085 0.001464073 + 21 6 0.002549630 -0.000294553 -0.003602791 + 22 6 0.002021227 -0.000700130 0.000715906 + 23 1 -0.001148402 0.000055630 -0.001438016 + 24 6 -0.000052491 0.000863832 0.000338148 + 25 6 -0.000938770 -0.001569949 -0.000115361 + 26 1 0.000131499 -0.000237431 0.000235259 + 27 1 -0.000346055 -0.000041719 0.000041705 + 28 6 0.000389844 0.001278824 -0.000183716 + 29 1 0.000004415 -0.000335471 0.000373685 + 30 1 -0.000055410 -0.000332754 0.001048676 + 31 1 -0.000085345 -0.000213277 0.000065335 + 32 1 0.000030341 -0.000141734 -0.000201489 + 33 1 0.000002106 0.000108920 0.000273862 + 34 1 -0.000061755 0.000024702 -0.000062819 + 35 6 -0.000292149 -0.000374140 -0.000433726 + 36 1 -0.000596217 0.000397064 0.000186724 + 37 6 0.003248961 0.000887590 0.002125491 + 38 6 0.001356659 -0.001100785 0.000575718 + 39 6 0.000555144 -0.001536791 0.000765041 + 40 1 0.000178479 -0.000305980 -0.000238440 + 41 1 -0.000014687 0.000057331 0.000235683 + 42 1 0.000074633 -0.000053907 -0.000101075 + 43 6 -0.001588531 0.002453527 0.000644138 + 44 1 0.004964809 -0.000215896 -0.003365306 + 45 1 0.000377537 -0.000162205 -0.000728407 + 46 1 -0.000073145 0.000003347 0.000138477 + 47 6 -0.001175132 -0.000477884 0.000552920 + 48 1 0.000061856 -0.000161188 -0.000241942 + 49 1 -0.000071647 -0.000139677 -0.000186904 + 50 1 0.000028505 -0.000225161 0.000015721 + 51 8 0.003433497 0.000617397 0.001039179 + 52 6 0.000024291 0.000085423 -0.001222645 + 53 6 -0.000289168 -0.001219890 0.000826978 + 54 6 -0.000982247 0.000109033 -0.000482963 + 55 6 0.000203579 0.000227108 -0.000188806 + 56 1 -0.000341166 0.000245974 -0.000450399 + 57 1 -0.000182679 0.000285188 -0.000004191 + 58 1 -0.000096903 0.000100150 -0.000019551 + 59 1 -0.000015754 0.000008446 -0.000125899 + 60 1 0.000001898 -0.000034415 0.000025052 + 61 1 -0.000081243 0.000031491 -0.000008548 + 62 7 -0.000710301 -0.000481923 0.000548375 + 63 6 0.001488562 0.000245237 -0.000124283 + 64 1 -0.000266836 -0.000461756 0.000872290 + 65 1 0.000314390 0.000605731 0.000106915 + 66 1 0.000070930 -0.000000422 -0.000056584 + 67 6 -0.000370164 0.000742545 -0.001259625 + 68 6 0.000209661 -0.001122020 -0.000252554 + 69 6 0.000773535 -0.000342427 0.000343413 + 70 6 -0.000078816 0.000354421 -0.000649324 + 71 1 -0.000992066 0.000265811 0.000023675 + 72 6 0.000230877 -0.000162103 -0.000328238 + 73 1 0.000341817 0.000731074 -0.000183286 + 74 6 -0.000560174 -0.000883097 -0.001040880 + 75 1 0.000834910 -0.000182639 -0.000723887 + 76 7 -0.003446827 -0.000348955 0.000419205 + 77 6 0.001784718 0.001086416 0.000959261 + 78 6 0.000802028 -0.000976114 -0.000494290 + 79 6 -0.001433739 0.000038149 0.000442832 + 80 6 -0.000518057 0.000149035 0.000661527 + 81 1 0.000026770 0.000016798 0.000032629 + 82 6 0.000640224 -0.000678659 0.000290220 + 83 1 0.000372333 -0.000030284 0.000015376 + 84 1 0.000552419 -0.000013410 -0.000643789 + 85 1 0.001137338 0.000517368 0.000069630 + 86 6 0.000101549 0.002257555 -0.000713318 + 87 8 0.001353967 -0.001428602 0.000826535 + 88 6 -0.002391861 0.000553771 0.000084873 + 89 1 0.000466241 0.000127220 -0.000621295 + 90 1 -0.001020242 -0.000314430 0.000016408 + 91 6 0.000134653 -0.000305331 0.000070629 + 92 1 0.000257980 0.000068578 -0.000090312 + 93 1 0.000346283 -0.000041925 0.000401761 + 94 1 -0.000004314 -0.000022687 -0.000212293 + 95 8 0.000242961 -0.000965457 0.000307905 + 96 6 0.001083273 -0.003938677 -0.002047219 + 97 6 0.000361336 0.000829592 -0.000652265 + 98 6 -0.000411717 0.000006026 -0.000065437 + 99 6 -0.001405171 -0.000986751 0.000109972 + 100 1 -0.001975355 -0.000171192 0.002015846 + 101 6 0.000418292 0.001218046 0.000236505 + 102 1 -0.000133442 0.000328247 -0.000113526 + 103 6 -0.002281723 -0.005813402 -0.002631879 + 104 6 0.001190013 0.000309671 -0.000456937 + 105 1 -0.000074312 0.000014522 0.000021897 + 106 6 -0.001286209 -0.000408203 -0.000900550 + 107 1 -0.003138415 -0.000274306 0.004251771 + 108 6 0.000271719 -0.000822670 0.001029728 + 109 6 -0.000037433 0.000565992 0.000241467 + 110 1 0.000150663 0.000145528 -0.000154487 + 111 1 -0.000065171 -0.000109109 0.000113780 + 112 1 -0.000013224 -0.000030924 0.000109362 + 113 6 -0.000756345 0.001553437 -0.001026251 + 114 1 -0.001471512 0.000218881 0.000131482 + 115 16 -0.000777930 0.000470580 -0.001074136 + 116 6 -0.013010886 0.010375307 0.009090018 + 117 1 0.002669897 0.006889003 0.002152001 + 118 8 0.011072969 -0.006712975 0.005506983 + 119 6 -0.008761457 -0.026675300 -0.017946963 + 120 1 0.006036359 0.009790570 -0.004387935 + 121 6 0.016379716 0.014505985 0.011978593 + 122 6 -0.004010501 0.000401445 0.001905214 + 123 1 -0.000849333 -0.000873609 0.000149252 + 124 1 0.000074866 -0.003024658 -0.000036623 + 125 1 0.000186818 0.000977822 0.000784301 + 126 6 -0.012550239 -0.012639743 -0.007642290 + 127 1 0.005214295 0.005251539 -0.000979028 + 128 1 -0.027013834 -0.002082039 -0.007994970 + 129 1 0.002656998 -0.000475436 -0.003663141 + 130 1 -0.001166391 0.001970454 0.000819173 + 131 6 -0.000873423 -0.000191991 -0.001429744 + 132 6 -0.000136819 0.001163131 -0.001379284 + 133 1 0.003354617 -0.000704165 0.000509777 + 134 1 -0.000578658 0.000218619 0.000239523 + 135 6 -0.000288554 -0.000451492 0.000146635 + 136 6 -0.000638244 0.000025486 0.000078974 + 137 1 -0.000344614 -0.000000540 -0.000262695 + 138 1 -0.000093552 0.000100766 0.000011167 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027013834 RMS 0.003466128 + Leave Link 716 at Thu Oct 7 06:38:04 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.042790269 RMS 0.005805187 + Search for a local minimum. + Step number 17 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .57280D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 16 17 + DE= -1.94D-02 DEPred=-3.12D-02 R= 6.23D-01 + TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 8.4853D-01 2.2629D+00 + Trust test= 6.23D-01 RLast= 7.54D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00228 0.00257 0.00266 0.00274 0.00306 + Eigenvalues --- 0.00339 0.00355 0.00383 0.00396 0.00420 + Eigenvalues --- 0.00422 0.00496 0.00604 0.00643 0.00697 + Eigenvalues --- 0.00811 0.00856 0.00953 0.00969 0.01001 + Eigenvalues --- 0.01042 0.01064 0.01106 0.01143 0.01189 + Eigenvalues --- 0.01240 0.01313 0.01409 0.01417 0.01442 + Eigenvalues --- 0.01497 0.01589 0.01600 0.01658 0.01704 + Eigenvalues --- 0.01760 0.01773 0.01777 0.01784 0.01793 + Eigenvalues --- 0.01795 0.01802 0.01818 0.01835 0.01872 + Eigenvalues --- 0.01905 0.01943 0.01968 0.01987 0.01996 + Eigenvalues --- 0.02003 0.02004 0.02014 0.02016 0.02040 + Eigenvalues --- 0.02055 0.02064 0.02069 0.02097 0.02098 + Eigenvalues --- 0.02103 0.02119 0.02124 0.02130 0.02135 + Eigenvalues --- 0.02138 0.02149 0.02152 0.02154 0.02157 + Eigenvalues --- 0.02163 0.02169 0.02171 0.02177 0.02178 + Eigenvalues --- 0.02187 0.02203 0.02234 0.02241 0.02255 + Eigenvalues --- 0.02263 0.02287 0.02313 0.02666 0.02726 + Eigenvalues --- 0.02988 0.03060 0.03107 0.03491 0.03578 + Eigenvalues --- 0.03654 0.03847 0.04022 0.04219 0.04277 + Eigenvalues --- 0.04365 0.04458 0.04528 0.04624 0.04660 + Eigenvalues --- 0.04733 0.04773 0.04857 0.04871 0.04912 + Eigenvalues --- 0.04995 0.05085 0.05133 0.05215 0.05262 + Eigenvalues --- 0.05308 0.05327 0.05349 0.05412 0.05434 + Eigenvalues --- 0.05468 0.05493 0.05540 0.05574 0.05583 + Eigenvalues --- 0.05599 0.05633 0.05662 0.05690 0.05743 + Eigenvalues --- 0.05769 0.05797 0.05818 0.05955 0.06013 + Eigenvalues --- 0.06090 0.06154 0.06290 0.06384 0.06530 + Eigenvalues --- 0.06705 0.06820 0.06912 0.06983 0.07169 + Eigenvalues --- 0.07219 0.07464 0.07559 0.07762 0.07867 + Eigenvalues --- 0.07892 0.07940 0.08225 0.08405 0.08510 + Eigenvalues --- 0.08732 0.09015 0.09261 0.09279 0.10125 + Eigenvalues --- 0.10692 0.11002 0.11198 0.11449 0.11814 + Eigenvalues --- 0.11855 0.11987 0.12401 0.12759 0.13453 + Eigenvalues --- 0.13580 0.13758 0.14505 0.14587 0.14941 + Eigenvalues --- 0.15541 0.15699 0.15945 0.15981 0.15981 + Eigenvalues --- 0.15983 0.15987 0.15988 0.15992 0.15994 + Eigenvalues --- 0.15995 0.15996 0.15997 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16005 0.16030 0.16105 0.16650 0.17280 + Eigenvalues --- 0.17695 0.17980 0.18467 0.18739 0.19851 + Eigenvalues --- 0.20166 0.20516 0.21405 0.21473 0.21897 + Eigenvalues --- 0.21977 0.21997 0.22000 0.22235 0.22285 + Eigenvalues --- 0.22425 0.22648 0.22680 0.22690 0.22913 + Eigenvalues --- 0.23373 0.23448 0.23499 0.23663 0.23808 + Eigenvalues --- 0.24332 0.24349 0.24449 0.24573 0.24699 + Eigenvalues --- 0.24715 0.24735 0.24824 0.24868 0.24920 + Eigenvalues --- 0.24965 0.24990 0.24996 0.25307 0.25552 + Eigenvalues --- 0.26142 0.26354 0.26830 0.26889 0.27424 + Eigenvalues --- 0.27856 0.28230 0.28527 0.28651 0.28744 + Eigenvalues --- 0.28823 0.29088 0.29212 0.29327 0.29352 + Eigenvalues --- 0.29414 0.29456 0.29809 0.31128 0.31264 + Eigenvalues --- 0.31715 0.32952 0.33108 0.33221 0.33521 + Eigenvalues --- 0.33529 0.33601 0.33657 0.33697 0.33773 + Eigenvalues --- 0.33853 0.33875 0.33879 0.33892 0.33895 + Eigenvalues --- 0.33909 0.33925 0.33926 0.33930 0.33949 + Eigenvalues --- 0.33953 0.33984 0.34008 0.34010 0.34014 + Eigenvalues --- 0.34023 0.34055 0.34070 0.34100 0.34107 + Eigenvalues --- 0.34114 0.34118 0.34130 0.34142 0.34153 + Eigenvalues --- 0.34156 0.34207 0.34209 0.34234 0.34240 + Eigenvalues --- 0.34281 0.34340 0.34345 0.34392 0.34443 + Eigenvalues --- 0.34559 0.34608 0.34657 0.34688 0.34789 + Eigenvalues --- 0.34811 0.34886 0.34895 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34989 0.35007 0.35013 0.35016 + Eigenvalues --- 0.35027 0.35050 0.35091 0.35118 0.35127 + Eigenvalues --- 0.35158 0.35216 0.35276 0.35430 0.35483 + Eigenvalues --- 0.35555 0.35590 0.35930 0.36078 0.36287 + Eigenvalues --- 0.36617 0.36730 0.36749 0.36941 0.37628 + Eigenvalues --- 0.38742 0.39188 0.39445 0.39734 0.39857 + Eigenvalues --- 0.40169 0.40308 0.40544 0.40885 0.40963 + Eigenvalues --- 0.41829 0.41940 0.42011 0.42117 0.42289 + Eigenvalues --- 0.42566 0.42742 0.42789 0.42972 0.43099 + Eigenvalues --- 0.44446 0.44608 0.44776 0.45968 0.46543 + Eigenvalues --- 0.46796 0.46974 0.47586 0.47842 0.47848 + Eigenvalues --- 0.48050 0.48275 0.49033 0.49093 0.49151 + Eigenvalues --- 0.49504 0.49614 0.52591 0.53676 0.54326 + Eigenvalues --- 0.57095 0.58086 0.72475 0.82907 0.95238 + Eigenvalues --- 1.26803 1.78391 3.81546 10.69831 24.31884 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.58191089D-02 EMin= 2.28366415D-03 + Quartic linear search produced a step of -0.16417. + Iteration 1 RMS(Cart)= 0.30131667 RMS(Int)= 0.00710489 + Iteration 2 RMS(Cart)= 0.05954796 RMS(Int)= 0.00054047 + Iteration 3 RMS(Cart)= 0.00071397 RMS(Int)= 0.00044329 + Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00044329 + Iteration 1 RMS(Cart)= 0.00017043 RMS(Int)= 0.00009635 + Iteration 2 RMS(Cart)= 0.00008031 RMS(Int)= 0.00010768 + Iteration 3 RMS(Cart)= 0.00003895 RMS(Int)= 0.00011991 + Iteration 4 RMS(Cart)= 0.00001897 RMS(Int)= 0.00012698 + Iteration 5 RMS(Cart)= 0.00000924 RMS(Int)= 0.00013063 + Iteration 6 RMS(Cart)= 0.00000450 RMS(Int)= 0.00013246 + Iteration 7 RMS(Cart)= 0.00000219 RMS(Int)= 0.00013336 + Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00013380 + Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013401 + ITry= 1 IFail=0 DXMaxC= 2.14D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63783 0.00073 0.00004 -0.00036 -0.00032 2.63751 + R2 2.63861 0.00081 0.00006 -0.00017 -0.00012 2.63848 + R3 2.05758 -0.00022 -0.00004 -0.00072 -0.00076 2.05682 + R4 2.63367 -0.00076 -0.00012 -0.00438 -0.00449 2.62917 + R5 2.05619 -0.00021 -0.00003 -0.00098 -0.00101 2.05518 + R6 2.64188 0.00232 0.00061 0.01555 0.01596 2.65784 + R7 2.59815 0.00270 0.00064 0.00552 0.00606 2.60421 + R8 2.63127 0.00056 -0.00026 0.00424 0.00398 2.63525 + R9 2.85475 -0.00216 -0.00029 -0.00464 -0.00504 2.84971 + R10 2.63996 -0.00168 -0.00031 -0.00444 -0.00476 2.63520 + R11 2.04807 -0.00005 -0.00042 0.00256 0.00214 2.05021 + R12 2.05884 -0.00099 -0.00019 -0.00250 -0.00269 2.05615 + R13 2.72619 -0.00046 0.00011 0.00070 0.00088 2.72707 + R14 2.06809 0.00144 0.00004 0.00241 0.00245 2.07054 + R15 2.05919 0.00086 0.00032 0.00208 0.00239 2.06159 + R16 2.87574 0.00537 0.00150 0.04599 0.04769 2.92343 + R17 5.14360 -0.00096 -0.03957 0.09384 0.05836 5.20196 + R18 3.96841 -0.00099 0.00000 0.00000 0.00000 3.96842 + R19 5.00590 0.00689 -0.03478 0.15838 0.12560 5.13150 + R20 3.96843 0.02064 0.00000 0.00000 0.00000 3.96843 + R21 2.56778 0.00405 -0.00043 0.00033 -0.00010 2.56768 + R22 2.56263 0.00839 0.00082 -0.00594 -0.00511 2.55752 + R23 3.19948 0.00123 0.00012 0.00415 0.00427 3.20375 + R24 1.90822 0.00398 0.00092 0.01363 0.01455 1.92277 + R25 2.73496 0.01095 -0.00011 0.00616 0.00605 2.74102 + R26 1.91517 0.00152 0.00052 0.01267 0.01319 1.92835 + R27 2.77510 0.00066 0.00066 -0.01124 -0.01058 2.76453 + R28 2.90775 0.00197 0.00063 -0.00115 -0.00054 2.90721 + R29 2.06131 0.00110 -0.00008 0.00276 0.00268 2.06399 + R30 2.91096 0.02343 0.00117 0.00872 0.00988 2.92084 + R31 2.88385 -0.00209 -0.00014 -0.00016 -0.00030 2.88355 + R32 2.08105 0.00034 0.00005 -0.00034 -0.00029 2.08075 + R33 2.07507 -0.00030 -0.00004 -0.00127 -0.00131 2.07376 + R34 2.88337 -0.00211 0.00003 -0.00122 -0.00116 2.88221 + R35 2.07282 0.00024 0.00007 0.00035 0.00042 2.07324 + R36 2.07223 -0.00099 -0.00010 -0.00147 -0.00157 2.07066 + R37 2.90639 0.00342 0.00050 0.00305 0.00356 2.90994 + R38 2.89288 -0.01277 -0.00054 -0.00584 -0.00638 2.88651 + R39 2.07423 -0.00008 0.00004 -0.00027 -0.00023 2.07400 + R40 2.08020 0.00006 0.00003 0.00052 0.00055 2.08074 + R41 2.07405 0.00010 0.00003 0.00038 0.00041 2.07446 + R42 2.08136 -0.00007 0.00003 -0.00017 -0.00015 2.08121 + R43 2.06269 0.00014 -0.00013 -0.00215 -0.00228 2.06041 + R44 2.90002 -0.00471 0.00122 -0.01618 -0.01496 2.88506 + R45 2.94797 0.00225 0.00146 0.00186 0.00332 2.95129 + R46 2.34526 -0.00140 0.00138 -0.00247 -0.00109 2.34417 + R47 2.53805 0.00624 0.00056 0.00244 0.00300 2.54106 + R48 2.90156 0.00054 0.00027 0.00086 0.00113 2.90269 + R49 2.91199 -0.00377 -0.00110 -0.00667 -0.00777 2.90421 + R50 2.90952 -0.00088 -0.00003 -0.00155 -0.00157 2.90794 + R51 2.07182 0.00038 -0.00005 0.00074 0.00069 2.07250 + R52 2.07395 -0.00016 -0.00005 -0.00096 -0.00101 2.07294 + R53 2.07317 -0.00001 0.00001 0.00006 0.00007 2.07323 + R54 2.08766 -0.00592 -0.00153 -0.00550 -0.00703 2.08063 + R55 2.06756 0.00033 -0.00005 0.00189 0.00184 2.06940 + R56 2.07432 0.00001 0.00006 -0.00033 -0.00027 2.07405 + R57 2.07421 0.00010 0.00003 0.00044 0.00047 2.07468 + R58 2.07283 -0.00008 -0.00003 -0.00053 -0.00056 2.07227 + R59 2.07389 -0.00002 0.00002 0.00022 0.00024 2.07413 + R60 3.11328 -0.00082 -0.00941 0.06269 0.05328 3.16657 + R61 2.93989 0.00009 0.00005 0.00057 0.00068 2.94058 + R62 2.82584 0.00523 0.00171 -0.00970 -0.00792 2.81792 + R63 2.89373 0.00140 0.00028 0.00184 0.00212 2.89586 + R64 2.89094 -0.00112 0.00039 0.00030 0.00069 2.89163 + R65 2.88319 -0.00224 -0.00073 0.00012 -0.00062 2.88257 + R66 2.07709 -0.00026 -0.00012 -0.00071 -0.00084 2.07626 + R67 2.06432 0.00033 -0.00010 0.00002 -0.00008 2.06424 + R68 2.78459 0.00135 0.00081 -0.00059 0.00021 2.78479 + R69 2.88814 -0.00191 -0.00075 0.00200 0.00117 2.88931 + R70 2.07513 -0.00010 0.00003 -0.00020 -0.00017 2.07496 + R71 2.06741 0.00008 -0.00001 0.00027 0.00026 2.06767 + R72 2.07013 -0.00003 -0.00001 -0.00013 -0.00014 2.06999 + R73 2.07207 0.00008 0.00001 0.00007 0.00008 2.07215 + R74 2.06335 0.00098 0.00030 -0.00002 0.00028 2.06363 + R75 2.07165 -0.00050 -0.00010 -0.00057 -0.00067 2.07097 + R76 2.07177 0.00006 -0.00001 -0.00014 -0.00016 2.07161 + R77 2.59972 0.00204 0.00055 0.00260 0.00314 2.60286 + R78 2.69145 -0.00218 -0.00022 -0.00038 -0.00060 2.69085 + R79 2.68060 0.00186 0.00068 0.00585 0.00653 2.68713 + R80 2.05474 -0.00098 -0.00015 -0.00156 -0.00171 2.05302 + R81 2.59599 -0.00271 -0.00031 -0.00267 -0.00298 2.59301 + R82 2.05241 0.00074 0.00019 0.00155 0.00174 2.05415 + R83 2.70255 -0.00041 0.00003 0.00241 0.00244 2.70499 + R84 2.68283 0.00097 0.00024 0.00146 0.00170 2.68454 + R85 2.68499 -0.00158 -0.00031 -0.00471 -0.00502 2.67997 + R86 2.05882 -0.00075 -0.00012 0.00035 0.00022 2.05905 + R87 2.68215 -0.00252 -0.00001 -0.00206 -0.00207 2.68008 + R88 2.60543 0.01180 0.00062 0.00823 0.00891 2.61434 + R89 2.65029 -0.00036 0.00022 -0.00186 -0.00164 2.64864 + R90 2.77490 0.00270 0.00060 0.00636 0.00696 2.78186 + R91 2.63518 0.00103 0.00054 -0.00487 -0.00427 2.63091 + R92 2.78921 0.00604 0.00000 0.00340 0.00341 2.79262 + R93 2.59598 -0.00260 -0.00025 -0.00026 -0.00058 2.59540 + R94 2.82206 0.00010 0.00007 -0.00038 -0.00031 2.82175 + R95 2.69618 -0.00196 -0.00034 -0.00331 -0.00368 2.69250 + R96 2.76661 0.00021 0.00047 -0.00212 -0.00165 2.76496 + R97 2.04771 -0.00004 -0.00003 0.00002 -0.00001 2.04770 + R98 2.06987 -0.00015 0.00002 -0.00024 -0.00022 2.06965 + R99 2.07179 -0.00070 -0.00007 -0.00099 -0.00106 2.07074 + R100 2.07035 0.00124 -0.00010 0.00237 0.00227 2.07262 + R101 2.55285 0.00145 0.00020 0.00007 0.00028 2.55313 + R102 2.30604 -0.00017 -0.00013 0.00036 0.00023 2.30627 + R103 2.72469 0.00084 0.00010 -0.00084 -0.00074 2.72395 + R104 2.07473 -0.00017 0.00002 -0.00025 -0.00023 2.07450 + R105 2.07207 -0.00049 -0.00004 -0.00057 -0.00061 2.07145 + R106 2.85779 0.00030 0.00002 0.00005 0.00006 2.85786 + R107 2.07323 -0.00014 0.00001 -0.00022 -0.00020 2.07302 + R108 2.07028 0.00048 0.00014 0.00182 0.00196 2.07224 + R109 2.07254 -0.00015 -0.00004 0.00005 0.00001 2.07255 + R110 2.60811 0.00215 0.00003 0.00365 0.00369 2.61180 + R111 2.68822 0.00090 -0.00015 -0.00002 -0.00016 2.68806 + R112 2.67152 0.00930 0.00033 0.00763 0.00797 2.67949 + R113 2.05329 -0.00283 -0.00021 0.00174 0.00153 2.05483 + R114 2.59819 -0.00347 -0.00014 -0.00190 -0.00206 2.59613 + R115 2.05569 0.00032 0.00004 -0.00006 -0.00002 2.05567 + R116 2.68215 0.00151 0.00040 0.00267 0.00307 2.68522 + R117 2.70363 0.00046 0.00017 0.00082 0.00098 2.70461 + R118 2.68574 -0.00361 -0.00019 -0.00170 -0.00191 2.68384 + R119 2.05840 0.00007 0.00000 -0.00001 -0.00001 2.05839 + R120 2.60000 -0.00042 0.00002 0.00016 0.00017 2.60018 + R121 2.05481 -0.00527 -0.00001 -0.00423 -0.00424 2.05057 + R122 2.68307 0.00113 0.00016 0.00189 0.00206 2.68512 + R123 2.67794 -0.00137 0.00000 -0.00060 -0.00061 2.67733 + R124 2.05654 0.00001 0.00006 0.00016 0.00022 2.05676 + R125 2.60405 -0.00194 -0.00018 -0.00157 -0.00176 2.60229 + R126 2.05860 0.00013 0.00001 0.00003 0.00004 2.05864 + R127 2.05742 0.00009 0.00000 -0.00001 -0.00002 2.05741 + R128 2.06864 -0.00025 0.00001 0.00000 0.00001 2.06865 + R129 2.08829 -0.00469 -0.00097 -0.01375 -0.01472 2.07358 + R130 2.67724 -0.00733 -0.00050 -0.04984 -0.05034 2.62690 + R131 3.02356 -0.01485 0.00000 0.00000 0.00000 3.02356 + R132 1.86622 -0.00144 0.00243 -0.00099 0.00144 1.86766 + R133 2.02725 0.01117 0.00070 0.06937 0.07006 2.09731 + R134 2.85066 0.00130 0.00118 -0.05923 -0.05999 2.79068 + R135 2.84720 0.00438 -0.00038 0.02029 0.01991 2.86711 + R136 2.84735 0.00638 -0.00039 0.00144 -0.00094 2.84641 + R137 2.06943 -0.00037 0.00044 -0.00300 -0.00256 2.06687 + R138 2.07225 0.00153 0.00032 0.00581 0.00614 2.07839 + R139 2.06273 -0.00020 -0.00009 0.00037 0.00028 2.06301 + R140 2.08846 -0.00659 0.00026 -0.05241 -0.05216 2.03630 + R141 2.06017 -0.00146 -0.00200 0.00081 -0.00044 2.05974 + R142 2.05996 0.00356 0.00138 0.00925 0.01063 2.07059 + R143 2.60329 -0.00228 -0.00030 -0.00154 -0.00184 2.60145 + R144 2.05662 -0.00330 -0.00024 0.00041 0.00017 2.05679 + R145 2.05509 0.00042 0.00018 0.00091 0.00109 2.05618 + R146 2.67460 -0.00020 0.00014 0.00084 0.00098 2.67558 + R147 2.60053 0.00104 0.00015 0.00179 0.00194 2.60246 + R148 2.05872 -0.00033 -0.00013 -0.00007 -0.00021 2.05852 + R149 2.05716 -0.00010 -0.00001 -0.00004 -0.00006 2.05710 + A1 2.09479 0.00095 0.00001 0.00599 0.00599 2.10078 + A2 2.08849 -0.00042 0.00007 -0.00318 -0.00310 2.08539 + A3 2.09981 -0.00053 -0.00009 -0.00280 -0.00288 2.09693 + A4 2.07822 -0.00021 -0.00013 0.00064 0.00051 2.07873 + A5 2.12370 0.00040 0.00032 -0.00058 -0.00025 2.12346 + A6 2.08125 -0.00019 -0.00020 -0.00006 -0.00026 2.08099 + A7 2.12331 -0.00152 0.00000 -0.00894 -0.00890 2.11440 + A8 2.09055 0.00192 0.00021 -0.00428 -0.00401 2.08654 + A9 2.06908 -0.00038 -0.00023 0.01337 0.01304 2.08212 + A10 2.06901 0.00173 -0.00004 0.00805 0.00801 2.07702 + A11 2.06310 -0.00271 -0.00104 -0.00325 -0.00438 2.05872 + A12 2.14701 0.00097 0.00110 -0.00549 -0.00432 2.14268 + A13 2.10496 -0.00105 -0.00002 -0.00684 -0.00687 2.09809 + A14 2.07136 0.00082 -0.00002 0.00575 0.00574 2.07709 + A15 2.10687 0.00023 0.00004 0.00109 0.00114 2.10800 + A16 2.09588 0.00011 0.00017 0.00112 0.00127 2.09715 + A17 2.09552 0.00004 -0.00021 0.00086 0.00066 2.09618 + A18 2.09177 -0.00014 0.00004 -0.00198 -0.00193 2.08983 + A19 1.92170 0.00345 0.00046 0.02654 0.02785 1.94954 + A20 1.87150 0.00303 -0.00004 0.01850 0.01865 1.89014 + A21 1.85006 0.00140 -0.00097 0.01194 0.01113 1.86119 + A22 1.98574 -0.00692 -0.00271 -0.03929 -0.04190 1.94383 + A23 1.89518 -0.00180 0.00192 -0.02252 -0.02074 1.87444 + A24 1.90301 0.00026 -0.00070 0.00784 0.00725 1.91026 + 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 06:38:08 2021, MaxMem= 4294967296 cpu: 51.7 elap: 3.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 5.83D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.777232 -4.306051 -1.045030 + 2 6 0 -4.596090 -3.753027 -2.313638 + 3 6 0 -3.551796 -2.856773 -2.518308 + 4 6 0 -2.683897 -2.499543 -1.470791 + 5 6 0 -2.889893 -3.047851 -0.205250 + 6 6 0 -3.934209 -3.946932 0.008436 + 7 1 0 -5.590016 -5.010626 -0.878861 + 8 1 0 -5.253508 -4.001034 -3.143738 + 9 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6.249815 -2.641505 2.354130 + 90 1 0 4.632638 -3.224975 2.777454 + 91 6 0 5.227229 -3.661765 0.724196 + 92 1 0 5.654062 -4.647512 0.946722 + 93 1 0 4.205867 -3.794339 0.347715 + 94 1 0 5.820946 -3.195751 -0.071536 + 95 8 0 4.586720 -0.863792 3.744214 + 96 6 0 3.413132 -0.070394 -0.408937 + 97 6 0 2.551731 -1.148403 -0.330798 + 98 6 0 4.354769 -0.015553 -1.473694 + 99 6 0 2.638395 -2.228478 -1.245367 + 100 1 0 1.821899 -1.203095 0.473393 + 101 6 0 4.423997 -1.018820 -2.409656 + 102 1 0 5.050657 0.819002 -1.524602 + 103 6 0 1.843209 -3.397495 -1.103245 + 104 6 0 3.585187 -2.161085 -2.316545 + 105 1 0 5.154806 -0.965637 -3.215609 + 106 6 0 1.962110 -4.440177 -1.993146 + 107 1 0 1.143784 -3.453623 -0.275517 + 108 6 0 3.671863 -3.247016 -3.228801 + 109 6 0 2.876344 -4.360147 -3.072520 + 110 1 0 1.346163 -5.329269 -1.871827 + 111 1 0 4.389038 -3.191405 -4.046923 + 112 1 0 2.955356 -5.189112 -3.773886 + 113 6 0 2.946685 2.929661 -0.638066 + 114 1 0 2.786850 2.129763 -1.368095 + 115 16 0 -0.305553 3.420802 1.831481 + 116 6 0 -1.489553 -1.641240 -1.803854 + 117 1 0 -0.743850 -2.334557 -2.212857 + 118 8 0 -0.856623 -1.026523 -0.729662 + 119 6 0 -1.853061 -0.543391 -2.909562 + 120 1 0 -2.056875 0.340187 -2.269630 + 121 6 0 -0.704753 -0.202361 -3.773224 + 122 6 0 -0.470139 -0.986427 -5.050770 + 123 1 0 -0.119051 -0.336617 -5.857459 + 124 1 0 0.332552 -1.711414 -4.851481 + 125 1 0 -1.346195 -1.543467 -5.388460 + 126 6 0 0.525216 0.237717 -3.023352 + 127 1 0 1.392370 -0.315121 -3.345161 + 128 1 0 0.472739 1.276098 -3.350516 + 129 1 0 0.431282 0.126396 -1.937369 + 130 1 0 -1.512673 -0.523150 -0.188370 + 131 6 0 1.657860 -2.689190 2.616674 + 132 6 0 1.750673 -4.046848 2.408708 + 133 1 0 2.552826 -2.070580 2.648185 + 134 1 0 2.725143 -4.513810 2.281125 + 135 6 0 -0.661192 -4.264907 2.500507 + 136 6 0 0.580218 -4.841159 2.347480 + 137 1 0 -1.562600 -4.874396 2.449459 + 138 1 0 0.666089 -5.912625 2.175504 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0387759 0.0329477 0.0302725 + Leave Link 202 at Thu Oct 7 06:38:09 2021, MaxMem= 4294967296 cpu: 7.4 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13209.9185799764 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4004680114 Hartrees. + Nuclear repulsion after empirical dispersion term = 13209.5181119650 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7404 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 652 + GePol: Fraction of low-weight points (<1% of avg) = 8.81% + GePol: Cavity surface area = 904.676 Ang**2 + GePol: Cavity volume = 1290.600 Ang**3 + Leave Link 301 at Thu Oct 7 06:38:09 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1257 1256 1256 1256 1257 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 06:38:17 2021, MaxMem= 4294967296 cpu: 124.0 elap: 8.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 06:38:18 2021, MaxMem= 4294967296 cpu: 9.4 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.978666 0.115575 0.036252 -0.165953 Ang= 23.71 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07658880332 + Leave Link 401 at Thu Oct 7 06:38:33 2021, MaxMem= 4294967296 cpu: 244.1 elap: 15.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 164457648. + Iteration 1 A*A^-1 deviation from unit magnitude is 4.42D-14 for 918. + Iteration 1 A*A^-1 deviation from orthogonality is 6.61D-15 for 5965 3289. + Iteration 1 A^-1*A deviation from unit magnitude is 4.42D-14 for 918. + Iteration 1 A^-1*A deviation from orthogonality is 5.46D-15 for 6509 1840. + E= -3704.87236937227 + DIIS: error= 1.30D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.87236937227 IErMin= 1 ErrMin= 1.30D-02 + ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 2.13D-01 + IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=1.77D-03 MaxDP=1.16D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.77D-03 CP: 1.01D+00 + E= -3703.56928726353 Delta-E= 1.303082108745 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -3704.87236937227 IErMin= 1 ErrMin= 1.30D-02 + ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 2.13D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.876D+00 0.124D+00 + Coeff: 0.876D+00 0.124D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=7.82D-04 MaxDP=3.66D-02 DE= 1.30D+00 OVMax= 9.83D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.33D-04 CP: 9.95D-01 1.51D-01 + E= -3705.15095668469 Delta-E= -1.581669421161 Rises=F Damp=F + DIIS: error= 3.57D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.15095668469 IErMin= 3 ErrMin= 3.57D-03 + ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.76D-02 BMatP= 2.13D-01 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.810D-02 0.126D+00 0.882D+00 + Coeff: -0.810D-02 0.126D+00 0.882D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=2.21D-04 MaxDP=3.51D-02 DE=-1.58D+00 OVMax= 3.40D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.87D-04 CP: 9.95D-01 2.12D-01 9.31D-01 + E= -3705.17548045933 Delta-E= -0.024523774642 Rises=F Damp=F + DIIS: error= 3.26D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.17548045933 IErMin= 4 ErrMin= 3.26D-03 + ErrMax= 3.26D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-02 BMatP= 3.76D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-01 0.644D-01 0.537D+00 0.423D+00 + Coeff: -0.243D-01 0.644D-01 0.537D+00 0.423D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=2.05D-02 DE=-2.45D-02 OVMax= 2.13D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.05D-05 CP: 9.95D-01 2.12D-01 9.52D-01 5.36D-01 + E= -3705.18599658789 Delta-E= -0.010516128557 Rises=F Damp=F + DIIS: error= 8.42D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.18599658789 IErMin= 5 ErrMin= 8.42D-04 + ErrMax= 8.42D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-03 BMatP= 1.38D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-01 0.166D-01 0.175D+00 0.245D+00 0.573D+00 + Coeff: -0.100D-01 0.166D-01 0.175D+00 0.245D+00 0.573D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=4.40D-03 DE=-1.05D-02 OVMax= 6.88D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 9.95D-01 2.13D-01 9.52D-01 5.81D-01 6.35D-01 + E= -3705.18677542332 Delta-E= -0.000778835434 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.18677542332 IErMin= 6 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-04 BMatP= 1.03D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.321D-02 0.317D-02 0.482D-01 0.101D+00 0.338D+00 0.513D+00 + Coeff: -0.321D-02 0.317D-02 0.482D-01 0.101D+00 0.338D+00 0.513D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.56D-03 DE=-7.79D-04 OVMax= 1.95D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.92D-06 CP: 9.95D-01 2.12D-01 9.53D-01 5.85D-01 6.72D-01 + CP: 6.19D-01 + E= -3705.18688875815 Delta-E= -0.000113334831 Rises=F Damp=F + DIIS: error= 5.43D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.18688875815 IErMin= 7 ErrMin= 5.43D-05 + ErrMax= 5.43D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-05 BMatP= 1.35D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.634D-03-0.120D-03 0.579D-02 0.265D-01 0.115D+00 0.272D+00 + Coeff-Com: 0.582D+00 + Coeff: -0.634D-03-0.120D-03 0.579D-02 0.265D-01 0.115D+00 0.272D+00 + Coeff: 0.582D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=3.59D-04 DE=-1.13D-04 OVMax= 7.05D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.60D-06 CP: 9.95D-01 2.12D-01 9.53D-01 5.88D-01 6.74D-01 + CP: 6.62D-01 7.07D-01 + E= -3705.18689702572 Delta-E= -0.000008267572 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.18689702572 IErMin= 8 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-06 BMatP= 1.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-03-0.286D-03-0.243D-03 0.747D-02 0.401D-01 0.116D+00 + Coeff-Com: 0.332D+00 0.505D+00 + Coeff: -0.140D-03-0.286D-03-0.243D-03 0.747D-02 0.401D-01 0.116D+00 + Coeff: 0.332D+00 0.505D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=1.35D-04 DE=-8.27D-06 OVMax= 2.79D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.10D-07 CP: 9.95D-01 2.12D-01 9.53D-01 5.88D-01 6.78D-01 + CP: 6.62D-01 7.41D-01 5.96D-01 + E= -3705.18689812613 Delta-E= -0.000001100405 Rises=F Damp=F + DIIS: error= 4.25D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.18689812613 IErMin= 9 ErrMin= 4.25D-06 + ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.13D-08 BMatP= 1.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.219D-04-0.140D-03-0.698D-03 0.160D-02 0.112D-01 0.382D-01 + Coeff-Com: 0.126D+00 0.274D+00 0.550D+00 + Coeff: -0.219D-04-0.140D-03-0.698D-03 0.160D-02 0.112D-01 0.382D-01 + Coeff: 0.126D+00 0.274D+00 0.550D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=4.33D-05 DE=-1.10D-06 OVMax= 8.88D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.72D-07 CP: 9.95D-01 2.12D-01 9.53D-01 5.88D-01 6.78D-01 + CP: 6.65D-01 7.35D-01 6.40D-01 6.94D-01 + E= -3705.18689820634 Delta-E= -0.000000080207 Rises=F Damp=F + DIIS: error= 1.76D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.18689820634 IErMin=10 ErrMin= 1.76D-06 + ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-08 BMatP= 9.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-04-0.332D-04-0.395D-03-0.395D-03-0.579D-03 0.192D-02 + Coeff-Com: 0.149D-01 0.717D-01 0.324D+00 0.588D+00 + Coeff: 0.115D-04-0.332D-04-0.395D-03-0.395D-03-0.579D-03 0.192D-02 + Coeff: 0.149D-01 0.717D-01 0.324D+00 0.588D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=1.48D-05 DE=-8.02D-08 OVMax= 3.26D-05 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.94D-08 CP: 9.95D-01 2.12D-01 9.53D-01 5.88D-01 6.78D-01 + CP: 6.65D-01 7.40D-01 6.41D-01 7.75D-01 6.66D-01 + E= -3705.18689822083 Delta-E= -0.000000014494 Rises=F Damp=F + DIIS: error= 9.46D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.18689822083 IErMin=11 ErrMin= 9.46D-07 + ErrMax= 9.46D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-09 BMatP= 1.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.847D-05-0.732D-05-0.165D-03-0.349D-03-0.126D-02-0.210D-02 + Coeff-Com: -0.235D-02 0.174D-01 0.138D+00 0.337D+00 0.514D+00 + Coeff: 0.847D-05-0.732D-05-0.165D-03-0.349D-03-0.126D-02-0.210D-02 + Coeff: -0.235D-02 0.174D-01 0.138D+00 0.337D+00 0.514D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=4.91D-08 MaxDP=5.57D-06 DE=-1.45D-08 OVMax= 1.01D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.29D-08 CP: 9.95D-01 2.12D-01 9.53D-01 5.88D-01 6.78D-01 + CP: 6.66D-01 7.40D-01 6.44D-01 7.75D-01 7.28D-01 + CP: 6.70D-01 + E= -3705.18689822198 Delta-E= -0.000000001146 Rises=F Damp=F + DIIS: error= 3.16D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.18689822198 IErMin=12 ErrMin= 3.16D-07 + ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-10 BMatP= 1.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-05 0.498D-06-0.422D-04-0.153D-03-0.687D-03-0.154D-02 + Coeff-Com: -0.355D-02 0.180D-03 0.353D-01 0.116D+00 0.316D+00 0.539D+00 + Coeff: 0.324D-05 0.498D-06-0.422D-04-0.153D-03-0.687D-03-0.154D-02 + Coeff: -0.355D-02 0.180D-03 0.353D-01 0.116D+00 0.316D+00 0.539D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=2.71D-06 DE=-1.15D-09 OVMax= 3.86D-06 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 1.19D-08 CP: 9.95D-01 2.12D-01 9.53D-01 5.88D-01 6.78D-01 + CP: 6.66D-01 7.40D-01 6.45D-01 7.82D-01 7.33D-01 + CP: 7.22D-01 6.27D-01 + E= -3705.18689822245 Delta-E= -0.000000000473 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -3705.18689822245 IErMin=13 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.98D-11 BMatP= 2.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.998D-06 0.126D-05-0.516D-05-0.531D-04-0.281D-03-0.736D-03 + Coeff-Com: -0.202D-02-0.219D-02 0.483D-02 0.298D-01 0.134D+00 0.337D+00 + Coeff-Com: 0.500D+00 + Coeff: 0.998D-06 0.126D-05-0.516D-05-0.531D-04-0.281D-03-0.736D-03 + Coeff: -0.202D-02-0.219D-02 0.483D-02 0.298D-01 0.134D+00 0.337D+00 + Coeff: 0.500D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=6.23D-09 MaxDP=7.72D-07 DE=-4.73D-10 OVMax= 1.29D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.18689822 A.U. after 13 cycles + NFock= 13 Conv=0.62D-08 -V/T= 2.0041 + KE= 3.689970703086D+03 PE=-3.508108168449D+04 EE= 1.447640597121D+04 + Leave Link 502 at Thu Oct 7 07:08:11 2021, MaxMem= 4294967296 cpu: 27027.8 elap: 1777.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Thu Oct 7 07:08:41 2021, MaxMem= 4294967296 cpu: 443.9 elap: 29.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 07:08:41 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 07:12:40 2021, MaxMem= 4294967296 cpu: 3752.7 elap: 239.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.57873964D+00 1.50043033D+00-1.52305285D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000552668 -0.000907111 -0.000256182 + 2 6 0.000573797 -0.000935444 -0.000454900 + 3 6 -0.003221931 0.003497773 -0.002004794 + 4 6 0.003292918 -0.000617691 0.002713663 + 5 6 -0.000981034 0.000432115 0.002903857 + 6 6 0.000084508 -0.000033818 0.000039810 + 7 1 0.000116260 -0.000122265 -0.000061070 + 8 1 0.000068685 0.000046149 0.000196277 + 9 1 0.000517664 0.000568364 0.003428425 + 10 1 0.000537437 -0.000211946 -0.000244423 + 11 8 0.002512796 0.000327028 0.000684017 + 12 6 -0.003891611 -0.004323687 -0.009406849 + 13 1 0.000785802 -0.001133400 -0.000360471 + 14 1 -0.002761571 -0.000819708 0.000439525 + 15 17 0.014421784 -0.002037918 0.013538278 + 16 6 0.003882682 -0.000553945 -0.002602494 + 17 7 -0.000833646 0.005750204 0.002713337 + 18 1 -0.000195448 -0.002019561 -0.003269559 + 19 7 -0.000144258 0.000359628 0.005608583 + 20 1 -0.003739876 -0.001632983 -0.002401257 + 21 6 -0.000286086 -0.000439004 -0.000226940 + 22 6 -0.000893539 0.001287425 0.000390741 + 23 1 -0.001187422 -0.001069299 -0.000175780 + 24 6 -0.000807728 -0.000252175 -0.000626704 + 25 6 0.000033605 -0.000066559 0.000405405 + 26 1 0.000038039 -0.000605561 0.000433559 + 27 1 0.000216892 0.000009434 -0.000187367 + 28 6 0.000458076 0.000336229 -0.000040089 + 29 1 0.000070364 0.000347462 -0.000242837 + 30 1 -0.000022175 0.000325437 -0.000143114 + 31 1 -0.000054087 0.000125718 0.000068648 + 32 1 -0.000008005 -0.000114260 0.000046695 + 33 1 0.000032858 -0.000081045 -0.000164387 + 34 1 -0.000074863 -0.000042694 -0.000004891 + 35 6 -0.001182719 0.000939998 -0.002882733 + 36 1 -0.001566633 0.001299157 -0.001413932 + 37 6 0.005284143 -0.001338924 -0.000303885 + 38 6 0.001331689 -0.000404393 0.000994629 + 39 6 -0.000598117 -0.001223087 -0.000710481 + 40 1 -0.000162471 -0.000327512 -0.000244342 + 41 1 0.000129500 0.000127423 -0.000639369 + 42 1 -0.000196961 0.000003843 -0.000025585 + 43 6 -0.001119899 0.000830162 -0.000132545 + 44 1 0.002926197 -0.000115578 -0.001148983 + 45 1 0.000399659 0.000888308 -0.000537214 + 46 1 -0.000002185 0.000067105 -0.000042228 + 47 6 -0.000586557 -0.000095639 0.000176647 + 48 1 0.000174637 -0.000047704 0.000032906 + 49 1 -0.000277566 -0.000126492 -0.000028979 + 50 1 -0.000141244 -0.000091115 -0.000045145 + 51 8 0.000705060 0.001515720 0.004567867 + 52 6 0.000141747 -0.002591244 -0.002394184 + 53 6 -0.000066719 -0.000772376 0.002039192 + 54 6 -0.001570846 0.000685230 0.000055896 + 55 6 -0.000167790 -0.000035324 -0.001037675 + 56 1 0.000071418 0.000528982 0.000248230 + 57 1 -0.000433918 0.000439782 0.000817099 + 58 1 -0.000054730 0.000617048 -0.000067020 + 59 1 0.000005021 -0.000254912 0.000285050 + 60 1 0.000119351 0.000111592 0.000103044 + 61 1 0.000394885 0.000020081 -0.000571408 + 62 7 0.003178750 0.001874320 0.003146455 + 63 6 -0.000889158 -0.000427741 0.000521696 + 64 1 -0.000163292 -0.000657274 0.000076671 + 65 1 -0.000436526 -0.000235086 -0.000291343 + 66 1 0.000152339 0.000208861 -0.000082692 + 67 6 -0.001749206 -0.001001303 -0.002786887 + 68 6 -0.000694298 0.000837899 -0.003577040 + 69 6 -0.000600638 -0.000594832 -0.001048310 + 70 6 -0.000411656 0.000212508 -0.000782204 + 71 1 0.000841261 0.000418474 -0.001098095 + 72 6 -0.000234491 0.001410060 -0.000380701 + 73 1 -0.001262145 -0.001633072 0.000299701 + 74 6 0.000927313 -0.001528810 0.000683554 + 75 1 -0.000056099 0.000041173 0.001096024 + 76 7 -0.004051259 0.000156228 0.001238622 + 77 6 0.004239817 0.000350324 0.003163156 + 78 6 0.001754135 -0.000241494 -0.000992922 + 79 6 -0.001958160 -0.000030131 -0.000571353 + 80 6 -0.000551865 0.000540486 -0.000947596 + 81 1 0.000047998 0.000059664 0.000035808 + 82 6 0.001283146 -0.000057982 -0.000365969 + 83 1 0.000129289 -0.000072692 -0.000080167 + 84 1 -0.000043034 -0.000112784 0.000219306 + 85 1 -0.000093642 -0.000047463 0.000144700 + 86 6 -0.000577162 0.001755376 -0.000414388 + 87 8 -0.002097397 -0.000552847 -0.001979801 + 88 6 -0.000550438 -0.000844040 0.000251166 + 89 1 0.000291504 0.000158438 -0.000156759 + 90 1 -0.000245153 0.000125091 -0.000082563 + 91 6 0.000335366 -0.000233283 0.000022317 + 92 1 0.000005902 -0.000017270 -0.000198727 + 93 1 -0.001261204 -0.000326798 -0.000465921 + 94 1 0.000177248 -0.000108097 0.000082710 + 95 8 -0.000757304 0.000357332 0.000280382 + 96 6 0.001647856 -0.000809191 0.000434157 + 97 6 0.000758660 0.000254685 0.000839442 + 98 6 0.000507213 0.001140333 0.000080951 + 99 6 0.001102528 0.002066143 -0.000359955 + 100 1 -0.001036824 0.000317978 0.002184456 + 101 6 -0.000050525 -0.000045085 0.000409929 + 102 1 -0.000062251 -0.000296096 0.000174137 + 103 6 0.002383120 0.002134988 0.001571099 + 104 6 -0.000022540 0.000224930 0.000382668 + 105 1 0.000095830 0.000068297 0.000005079 + 106 6 0.000711048 0.000542765 0.000208573 + 107 1 0.001287067 -0.000003807 -0.000911132 + 108 6 0.000091024 0.000045421 -0.000503333 + 109 6 -0.000413483 -0.000220922 -0.000131543 + 110 1 -0.000097639 -0.000208043 0.000012910 + 111 1 0.000119744 0.000102344 0.000050087 + 112 1 0.000005265 0.000002333 -0.000029955 + 113 6 -0.000536025 -0.000684829 0.000422143 + 114 1 0.000507041 0.000259887 0.001079319 + 115 16 0.002956348 0.000456291 0.001230106 + 116 6 -0.000738024 0.005673176 0.016034844 + 117 1 -0.002590516 0.000700014 0.003598934 + 118 8 -0.002593254 -0.004159000 -0.014643254 + 119 6 0.027866545 -0.005366108 -0.018782214 + 120 1 -0.002349443 -0.009533092 0.007672528 + 121 6 -0.000007871 0.011582674 0.009407217 + 122 6 -0.003417644 -0.002590434 -0.005139639 + 123 1 -0.000815343 -0.000153736 -0.000804318 + 124 1 0.001259029 -0.000825686 -0.000449427 + 125 1 0.002073040 0.001704130 0.000263152 + 126 6 0.003832560 0.003553164 -0.001113699 + 127 1 -0.012641401 0.000649840 0.004737326 + 128 1 -0.033299429 -0.000114608 -0.015775929 + 129 1 0.002163630 0.002666653 0.003545691 + 130 1 0.001064787 -0.001159793 0.003865152 + 131 6 -0.001558425 -0.000041610 -0.001046549 + 132 6 0.000048856 0.000093355 -0.000399941 + 133 1 0.004456572 -0.003583498 -0.000861560 + 134 1 0.000647858 -0.000229577 0.000064070 + 135 6 -0.000054737 0.000322394 -0.000115990 + 136 6 -0.000367079 -0.000166121 0.000021618 + 137 1 -0.000258354 -0.000208350 0.000042915 + 138 1 -0.000003260 0.000011537 -0.000060455 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.033299429 RMS 0.003418535 + Leave Link 716 at Thu Oct 7 07:12:40 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.048136819 RMS 0.005921541 + Search for a local minimum. + Step number 18 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .58310D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 18 17 + DE= 5.68D-04 DEPred=-2.44D-02 R=-2.33D-02 + Trust test=-2.33D-02 RLast= 6.15D-01 DXMaxT set to 4.24D-01 + ITU= -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00257 0.00266 0.00274 0.00301 + Eigenvalues --- 0.00339 0.00359 0.00391 0.00408 0.00422 + Eigenvalues --- 0.00429 0.00498 0.00604 0.00637 0.00695 + Eigenvalues --- 0.00856 0.00903 0.00969 0.00986 0.01038 + Eigenvalues --- 0.01052 0.01066 0.01121 0.01173 0.01247 + Eigenvalues --- 0.01303 0.01323 0.01415 0.01437 0.01463 + Eigenvalues --- 0.01502 0.01589 0.01611 0.01670 0.01702 + Eigenvalues --- 0.01737 0.01774 0.01775 0.01784 0.01788 + Eigenvalues --- 0.01792 0.01803 0.01820 0.01842 0.01863 + Eigenvalues --- 0.01907 0.01960 0.01977 0.01991 0.02002 + Eigenvalues --- 0.02003 0.02011 0.02014 0.02020 0.02057 + Eigenvalues --- 0.02064 0.02065 0.02084 0.02098 0.02103 + Eigenvalues --- 0.02109 0.02119 0.02124 0.02135 0.02136 + Eigenvalues --- 0.02144 0.02149 0.02154 0.02157 0.02160 + Eigenvalues --- 0.02163 0.02171 0.02177 0.02178 0.02183 + Eigenvalues --- 0.02187 0.02216 0.02240 0.02255 0.02262 + Eigenvalues --- 0.02278 0.02311 0.02480 0.02668 0.02690 + Eigenvalues --- 0.03038 0.03095 0.03389 0.03579 0.03586 + Eigenvalues --- 0.03776 0.03846 0.04025 0.04094 0.04264 + Eigenvalues --- 0.04394 0.04440 0.04535 0.04644 0.04684 + Eigenvalues --- 0.04769 0.04833 0.04873 0.04921 0.04970 + Eigenvalues --- 0.05053 0.05134 0.05193 0.05270 0.05285 + Eigenvalues --- 0.05336 0.05339 0.05357 0.05416 0.05444 + Eigenvalues --- 0.05479 0.05483 0.05520 0.05543 0.05580 + Eigenvalues --- 0.05586 0.05614 0.05655 0.05669 0.05750 + Eigenvalues --- 0.05773 0.05797 0.05874 0.05945 0.05979 + Eigenvalues --- 0.06130 0.06157 0.06305 0.06325 0.06542 + Eigenvalues --- 0.06772 0.06844 0.06955 0.06962 0.07133 + Eigenvalues --- 0.07258 0.07563 0.07575 0.07850 0.07914 + Eigenvalues --- 0.07931 0.08127 0.08234 0.08441 0.08515 + Eigenvalues --- 0.08817 0.09077 0.09232 0.09597 0.10350 + Eigenvalues --- 0.10691 0.11197 0.11263 0.11288 0.11651 + Eigenvalues --- 0.11993 0.12197 0.12528 0.13041 0.13458 + Eigenvalues --- 0.13620 0.13914 0.14600 0.14654 0.15004 + Eigenvalues --- 0.15576 0.15761 0.15951 0.15978 0.15981 + Eigenvalues --- 0.15984 0.15987 0.15991 0.15993 0.15993 + Eigenvalues --- 0.15994 0.15997 0.15998 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 + Eigenvalues --- 0.16020 0.16033 0.16173 0.16770 0.17278 + Eigenvalues --- 0.17671 0.18046 0.18438 0.18821 0.19061 + Eigenvalues --- 0.20239 0.20428 0.21408 0.21510 0.21883 + Eigenvalues --- 0.21978 0.21996 0.21999 0.22233 0.22282 + Eigenvalues --- 0.22494 0.22640 0.22674 0.22738 0.22967 + Eigenvalues --- 0.23366 0.23420 0.23503 0.23645 0.23806 + Eigenvalues --- 0.24299 0.24331 0.24425 0.24526 0.24701 + Eigenvalues --- 0.24720 0.24722 0.24829 0.24865 0.24890 + Eigenvalues --- 0.24958 0.24995 0.24998 0.25560 0.25694 + Eigenvalues --- 0.26008 0.26365 0.26829 0.27425 0.27564 + Eigenvalues --- 0.28201 0.28541 0.28572 0.28654 0.28788 + Eigenvalues --- 0.28927 0.29210 0.29213 0.29346 0.29413 + Eigenvalues --- 0.29453 0.29648 0.30803 0.30988 0.31128 + Eigenvalues --- 0.31964 0.33100 0.33195 0.33521 0.33528 + Eigenvalues --- 0.33587 0.33635 0.33680 0.33721 0.33817 + Eigenvalues --- 0.33856 0.33876 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33925 0.33925 0.33929 0.33944 0.33949 + Eigenvalues --- 0.33956 0.33982 0.34008 0.34011 0.34016 + Eigenvalues --- 0.34023 0.34055 0.34070 0.34077 0.34107 + Eigenvalues --- 0.34108 0.34118 0.34128 0.34140 0.34145 + Eigenvalues --- 0.34153 0.34207 0.34209 0.34218 0.34239 + Eigenvalues --- 0.34285 0.34345 0.34390 0.34424 0.34522 + Eigenvalues --- 0.34558 0.34599 0.34658 0.34698 0.34802 + Eigenvalues --- 0.34885 0.34892 0.34896 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34989 0.35006 0.35013 0.35016 + Eigenvalues --- 0.35029 0.35054 0.35091 0.35118 0.35128 + Eigenvalues --- 0.35169 0.35228 0.35402 0.35471 0.35551 + Eigenvalues --- 0.35590 0.35680 0.35960 0.36348 0.36595 + Eigenvalues --- 0.36663 0.36731 0.36926 0.37563 0.38677 + Eigenvalues --- 0.38922 0.39191 0.39365 0.39762 0.39837 + Eigenvalues --- 0.40181 0.40299 0.40880 0.40933 0.41451 + Eigenvalues --- 0.41825 0.41957 0.42132 0.42284 0.42466 + Eigenvalues --- 0.42564 0.42723 0.42804 0.43013 0.43769 + Eigenvalues --- 0.44610 0.44634 0.45372 0.46494 0.46729 + Eigenvalues --- 0.46888 0.47510 0.47747 0.47843 0.47983 + Eigenvalues --- 0.48168 0.49033 0.49086 0.49149 0.49480 + Eigenvalues --- 0.49606 0.50507 0.53418 0.53731 0.54327 + Eigenvalues --- 0.57186 0.58844 0.73242 0.80167 0.89184 + Eigenvalues --- 0.95239 1.65614 3.79417 10.79140 24.31833 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.61120942D-02 EMin= 2.29301428D-03 + Quartic linear search produced a step of -0.53681. + Iteration 1 RMS(Cart)= 0.34655960 RMS(Int)= 0.00849769 + Iteration 2 RMS(Cart)= 0.07898926 RMS(Int)= 0.00050292 + Iteration 3 RMS(Cart)= 0.00182373 RMS(Int)= 0.00023710 + Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00023710 + Iteration 1 RMS(Cart)= 0.00007822 RMS(Int)= 0.00004207 + Iteration 2 RMS(Cart)= 0.00003545 RMS(Int)= 0.00004697 + Iteration 3 RMS(Cart)= 0.00001700 RMS(Int)= 0.00005221 + Iteration 4 RMS(Cart)= 0.00000824 RMS(Int)= 0.00005522 + Iteration 5 RMS(Cart)= 0.00000401 RMS(Int)= 0.00005677 + Iteration 6 RMS(Cart)= 0.00000195 RMS(Int)= 0.00005755 + Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00005793 + ITry= 1 IFail=0 DXMaxC= 2.24D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63751 0.00036 0.00017 0.00591 0.00608 2.64359 + R2 2.63848 -0.00075 0.00007 0.00429 0.00437 2.64285 + R3 2.05682 0.00017 0.00041 -0.00046 -0.00006 2.05676 + R4 2.62917 0.00213 0.00241 0.00160 0.00401 2.63318 + R5 2.05518 0.00019 0.00054 -0.00038 0.00016 2.05534 + R6 2.65784 -0.00467 -0.00857 -0.00219 -0.01069 2.64715 + R7 2.60421 -0.00346 -0.00325 0.00947 0.00626 2.61046 + R8 2.63525 -0.00461 -0.00214 0.00662 0.00448 2.63973 + R9 2.84971 0.00120 0.00270 -0.01033 -0.00760 2.84212 + R10 2.63520 0.00092 0.00255 -0.00563 -0.00306 2.63214 + R11 2.05021 -0.00288 -0.00115 0.00367 0.00253 2.05273 + R12 2.05615 0.00040 0.00144 -0.00019 0.00125 2.05740 + R13 2.72707 -0.00239 -0.00047 -0.00023 -0.00070 2.72637 + R14 2.07054 0.00040 -0.00132 0.00478 0.00347 2.07401 + R15 2.06159 0.00010 -0.00129 0.00253 0.00124 2.06283 + R16 2.92343 -0.00523 -0.02560 0.01236 -0.01331 2.91012 + R17 5.20196 0.00611 -0.03133 -0.00907 -0.04199 5.15996 + R18 3.96842 -0.00741 0.00000 0.00000 0.00002 3.96844 + R19 5.13150 -0.00024 -0.06742 -0.03740 -0.10668 5.02482 + R20 3.96843 0.02337 0.00000 0.00000 0.00000 3.96842 + R21 2.56768 -0.00466 0.00005 -0.00004 0.00002 2.56769 + R22 2.55752 0.00781 0.00274 0.01921 0.02195 2.57947 + R23 3.20375 -0.00140 -0.00229 0.00185 -0.00044 3.20330 + R24 1.92277 -0.00324 -0.00781 0.00627 -0.00155 1.92122 + R25 2.74102 0.00112 -0.00325 0.02803 0.02478 2.76580 + R26 1.92835 -0.00301 -0.00708 0.00131 -0.00577 1.92258 + R27 2.76453 0.00227 0.00568 0.00180 0.00748 2.77200 + R28 2.90721 0.00169 0.00029 0.00553 0.00577 2.91298 + R29 2.06399 -0.00051 -0.00144 0.00070 -0.00074 2.06325 + R30 2.92084 -0.00529 -0.00530 0.04167 0.03634 2.95717 + R31 2.88355 0.00009 0.00016 -0.00385 -0.00366 2.87988 + R32 2.08075 0.00068 0.00016 0.00398 0.00414 2.08489 + R33 2.07376 0.00020 0.00070 -0.00066 0.00004 2.07380 + R34 2.88221 -0.00041 0.00062 -0.00365 -0.00297 2.87924 + R35 2.07324 -0.00031 -0.00023 -0.00010 -0.00032 2.07292 + R36 2.07066 0.00030 0.00084 -0.00181 -0.00097 2.06969 + R37 2.90994 0.00034 -0.00191 0.00916 0.00724 2.91718 + R38 2.88651 -0.00051 0.00342 -0.02167 -0.01822 2.86829 + R39 2.07400 0.00013 0.00012 0.00006 0.00018 2.07418 + R40 2.08074 -0.00010 -0.00029 0.00015 -0.00014 2.08060 + R41 2.07446 -0.00009 -0.00022 0.00022 0.00000 2.07446 + R42 2.08121 0.00001 0.00008 -0.00018 -0.00010 2.08111 + R43 2.06041 0.00190 0.00123 0.00059 0.00182 2.06223 + R44 2.88506 0.00836 0.00803 -0.00279 0.00524 2.89030 + R45 2.95129 -0.00015 -0.00178 0.01229 0.01050 2.96179 + R46 2.34417 0.00777 0.00059 -0.00348 -0.00289 2.34127 + R47 2.54106 0.00747 -0.00161 0.00353 0.00192 2.54297 + R48 2.90269 0.00023 -0.00061 0.00235 0.00175 2.90444 + R49 2.90421 -0.00247 0.00417 -0.02169 -0.01751 2.88670 + R50 2.90794 -0.00023 0.00084 -0.00321 -0.00237 2.90558 + R51 2.07250 0.00035 -0.00037 0.00142 0.00105 2.07355 + R52 2.07294 0.00060 0.00054 -0.00027 0.00027 2.07321 + R53 2.07323 -0.00016 -0.00004 -0.00019 -0.00023 2.07301 + R54 2.08063 -0.00303 0.00378 -0.02619 -0.02242 2.05822 + R55 2.06940 -0.00072 -0.00099 -0.00015 -0.00114 2.06825 + R56 2.07405 -0.00001 0.00015 0.00020 0.00035 2.07440 + R57 2.07468 -0.00006 -0.00025 0.00026 0.00001 2.07469 + R58 2.07227 0.00020 0.00030 0.00003 0.00034 2.07261 + R59 2.07413 -0.00016 -0.00013 -0.00018 -0.00030 2.07383 + R60 3.16657 0.00941 -0.02860 0.02858 -0.00002 3.16655 + R61 2.94058 0.00092 -0.00037 0.00380 0.00326 2.94383 + R62 2.81792 0.01658 0.00425 0.01999 0.02410 2.84201 + R63 2.89586 -0.00034 -0.00114 0.00338 0.00224 2.89810 + R64 2.89163 0.00182 -0.00037 -0.00010 -0.00047 2.89116 + R65 2.88257 -0.00174 0.00033 -0.00460 -0.00404 2.87853 + R66 2.07626 0.00024 0.00045 -0.00091 -0.00046 2.07579 + R67 2.06424 0.00071 0.00004 0.00061 0.00065 2.06490 + R68 2.78479 0.00061 -0.00011 0.00024 0.00021 2.78500 + R69 2.88931 -0.00471 -0.00063 -0.00538 -0.00600 2.88331 + R70 2.07496 -0.00009 0.00009 -0.00018 -0.00009 2.07487 + R71 2.06767 0.00001 -0.00014 0.00022 0.00008 2.06775 + R72 2.06999 0.00002 0.00008 -0.00011 -0.00004 2.06995 + R73 2.07215 -0.00028 -0.00004 -0.00023 -0.00028 2.07188 + R74 2.06363 0.00023 -0.00015 0.00368 0.00353 2.06716 + R75 2.07097 0.00026 0.00036 -0.00118 -0.00082 2.07015 + R76 2.07161 0.00025 0.00008 0.00045 0.00053 2.07214 + R77 2.60286 -0.00255 -0.00169 0.00585 0.00416 2.60702 + R78 2.69085 0.00060 0.00032 -0.00528 -0.00496 2.68589 + R79 2.68713 -0.00506 -0.00350 -0.00083 -0.00434 2.68279 + R80 2.05302 0.00029 0.00092 -0.00021 0.00071 2.05373 + R81 2.59301 0.00356 0.00160 -0.00220 -0.00060 2.59241 + R82 2.05415 -0.00176 -0.00093 0.00009 -0.00084 2.05331 + R83 2.70499 -0.00397 -0.00131 -0.00281 -0.00412 2.70087 + R84 2.68454 0.00009 -0.00091 0.00246 0.00155 2.68608 + R85 2.67997 0.00469 0.00270 0.00063 0.00333 2.68330 + R86 2.05905 -0.00006 -0.00012 -0.00165 -0.00177 2.05728 + R87 2.68008 -0.00022 0.00111 -0.00539 -0.00427 2.67580 + R88 2.61434 -0.00941 -0.00478 0.01415 0.00932 2.62365 + R89 2.64864 -0.00240 0.00088 0.00028 0.00116 2.64980 + R90 2.78186 -0.00670 -0.00374 0.00641 0.00267 2.78453 + R91 2.63091 0.00694 0.00229 0.00958 0.01185 2.64276 + R92 2.79262 0.00047 -0.00183 0.01064 0.00881 2.80142 + R93 2.59540 0.00024 0.00031 -0.00572 -0.00536 2.59003 + R94 2.82175 -0.00008 0.00017 0.00033 0.00050 2.82225 + R95 2.69250 0.00402 0.00198 -0.00292 -0.00091 2.69159 + R96 2.76496 0.00232 0.00089 0.00514 0.00603 2.77098 + R97 2.04770 -0.00004 0.00001 -0.00027 -0.00027 2.04743 + R98 2.06965 0.00003 0.00012 -0.00008 0.00004 2.06969 + R99 2.07074 0.00007 0.00057 -0.00115 -0.00058 2.07016 + R100 2.07262 -0.00010 -0.00122 0.00089 -0.00033 2.07229 + R101 2.55313 -0.00002 -0.00015 0.00278 0.00264 2.55577 + R102 2.30627 -0.00026 -0.00013 -0.00071 -0.00084 2.30543 + R103 2.72395 0.00172 0.00040 0.00414 0.00454 2.72848 + R104 2.07450 -0.00018 0.00012 -0.00068 -0.00056 2.07394 + R105 2.07145 -0.00014 0.00033 -0.00128 -0.00095 2.07051 + R106 2.85786 -0.00011 -0.00003 0.00079 0.00076 2.85861 + R107 2.07302 0.00004 0.00011 -0.00035 -0.00024 2.07278 + R108 2.07224 -0.00130 -0.00105 0.00053 -0.00053 2.07172 + R109 2.07255 -0.00010 -0.00001 -0.00063 -0.00064 2.07192 + R110 2.61180 -0.00196 -0.00198 0.00277 0.00081 2.61262 + R111 2.68806 0.00014 0.00009 -0.00031 -0.00021 2.68786 + R112 2.67949 -0.00440 -0.00428 0.01222 0.00794 2.68742 + R113 2.05483 -0.00231 -0.00082 -0.00844 -0.00926 2.04557 + R114 2.59613 0.00104 0.00110 -0.00372 -0.00261 2.59352 + R115 2.05567 -0.00020 0.00001 0.00025 0.00026 2.05593 + R116 2.68522 -0.00021 -0.00165 0.00563 0.00398 2.68920 + R117 2.70461 -0.00045 -0.00053 0.00195 0.00140 2.70601 + R118 2.68384 0.00088 0.00102 -0.00406 -0.00305 2.68078 + R119 2.05839 -0.00006 0.00000 0.00006 0.00006 2.05845 + R120 2.60018 -0.00009 -0.00009 -0.00034 -0.00043 2.59974 + R121 2.05057 0.00153 0.00228 -0.00705 -0.00477 2.04580 + R122 2.68512 -0.00040 -0.00110 0.00209 0.00098 2.68610 + R123 2.67733 0.00054 0.00033 -0.00101 -0.00068 2.67665 + R124 2.05676 0.00012 -0.00012 0.00066 0.00054 2.05730 + R125 2.60229 0.00045 0.00094 -0.00327 -0.00233 2.59996 + R126 2.05864 -0.00003 -0.00002 0.00014 0.00012 2.05875 + R127 2.05741 -0.00002 0.00001 0.00012 0.00013 2.05754 + R128 2.06865 0.00066 0.00000 0.00155 0.00155 2.07020 + R129 2.07358 0.00284 0.00790 -0.00729 0.00061 2.07418 + R130 2.62690 0.00824 0.02703 -0.01290 0.01412 2.64102 + R131 3.02356 -0.00925 0.00000 0.00000 0.00000 3.02356 + R132 1.86766 0.00643 -0.00077 0.00306 0.00228 1.86995 + R133 2.09731 -0.01245 -0.03761 0.02002 -0.01759 2.07972 + R134 2.79068 0.01997 0.03220 0.01280 0.04541 2.83609 + R135 2.86711 -0.00435 -0.01069 0.00729 -0.00340 2.86372 + R136 2.84641 0.01558 0.00051 0.02276 0.02385 2.87026 + R137 2.06687 -0.00037 0.00137 -0.00154 -0.00016 2.06671 + R138 2.07839 -0.00031 -0.00329 0.00448 0.00119 2.07957 + R139 2.06301 0.00087 -0.00015 0.00082 0.00067 2.06368 + R140 2.03630 0.01158 0.02800 -0.01218 0.01582 2.05212 + R141 2.05974 0.00349 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Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 4.13D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.784744 -2.570967 -2.274589 + 2 6 0 -5.381398 -1.760879 -3.341391 + 3 6 0 -4.121646 -1.166485 -3.304813 + 4 6 0 -3.264399 -1.366346 -2.215107 + 5 6 0 -3.686305 -2.163832 -1.148665 + 6 6 0 -4.943291 -2.763348 -1.174203 + 7 1 0 -6.766090 -3.040968 -2.300145 + 8 1 0 -6.027056 -1.579437 -4.197640 + 9 1 0 -3.018288 -2.309486 -0.304570 + 10 1 0 -5.262781 -3.385255 -0.339643 + 11 8 0 -3.703084 -0.353536 -4.340275 + 12 6 0 -3.101423 0.865232 -3.856452 + 13 1 0 -3.835150 1.372132 -3.216734 + 14 1 0 -2.930591 1.488659 -4.736087 + 15 17 0 -0.530823 2.888960 -3.777432 + 16 6 0 0.018985 2.841139 0.771496 + 17 7 0 -1.262788 2.759428 0.328077 + 18 1 0 -1.427265 2.948287 -0.657262 + 19 7 0 0.951002 2.897960 -0.224163 + 20 1 0 0.586502 2.919977 -1.173757 + 21 6 0 2.258593 3.542086 -0.059693 + 22 6 0 2.282529 4.666015 -1.114385 + 23 1 0 2.264786 3.972167 0.943835 + 24 6 0 4.807554 3.288234 -0.525834 + 25 6 0 3.634338 5.351733 -1.272118 + 26 1 0 1.991146 4.233755 -2.086737 + 27 1 0 1.505323 5.395101 -0.852295 + 28 6 0 4.704417 4.335649 -1.627529 + 29 1 0 5.548094 2.522229 -0.786829 + 30 1 0 5.176148 3.768427 0.386905 + 31 1 0 3.560465 6.129271 -2.043302 + 32 1 0 3.907233 5.859210 -0.333921 + 33 1 0 5.677725 4.823225 -1.768993 + 34 1 0 4.451099 3.852898 -2.584393 + 35 6 0 -2.439759 2.725036 1.197373 + 36 1 0 -2.165251 3.269054 2.102684 + 37 6 0 -2.798692 1.277965 1.538649 + 38 6 0 -3.665368 3.478152 0.575140 + 39 6 0 -4.852277 3.358244 1.544224 + 40 1 0 -5.189685 2.319814 1.653015 + 41 1 0 -4.595101 3.743358 2.538794 + 42 1 0 -5.699254 3.945166 1.168010 + 43 6 0 -4.092623 2.925340 -0.783292 + 44 1 0 -3.329813 3.072957 -1.546576 + 45 1 0 -4.321647 1.856819 -0.722606 + 46 1 0 -4.987099 3.457953 -1.131485 + 47 6 0 -3.269771 4.956820 0.429695 + 48 1 0 -2.969845 5.381518 1.396654 + 49 1 0 -2.437738 5.093234 -0.271754 + 50 1 0 -4.121765 5.535718 0.051119 + 51 8 0 -2.889913 0.430072 0.639899 + 52 6 0 -3.478710 -0.371445 3.294248 + 53 6 0 -2.820025 1.907684 3.963217 + 54 6 0 -3.469368 -0.209524 4.843591 + 55 6 0 -2.546309 0.970530 5.132456 + 56 1 0 -3.721049 2.509507 4.143726 + 57 1 0 -1.976445 2.568667 3.750008 + 58 1 0 -4.487607 0.023189 5.182093 + 59 1 0 -3.157879 -1.136753 5.334014 + 60 1 0 -2.746922 1.444313 6.099473 + 61 1 0 -1.494943 0.659639 5.125416 + 62 7 0 -3.040374 0.990516 2.830867 + 63 6 0 -4.899430 -0.642968 2.784556 + 64 1 0 -4.911678 -0.798826 1.701892 + 65 1 0 -5.321999 -1.524830 3.278342 + 66 1 0 -5.538383 0.212648 3.033638 + 67 6 0 -2.457773 -1.439345 2.896789 + 68 6 0 -2.836651 -2.727742 2.581024 + 69 6 0 -1.074943 -1.111389 2.877990 + 70 6 0 -1.886353 -3.708517 2.193099 + 71 1 0 -3.884021 -3.017773 2.583824 + 72 6 0 -0.126329 -2.043515 2.541487 + 73 1 0 -0.756333 -0.094130 3.088450 + 74 6 0 -0.499528 -3.363429 2.174358 + 75 1 0 0.925329 -1.762497 2.526180 + 76 7 0 3.668871 1.651763 0.909256 + 77 6 0 3.786746 0.276590 0.758926 + 78 6 0 4.013079 2.008623 2.220885 + 79 6 0 4.216296 -0.238421 1.986124 + 80 6 0 4.333843 0.856189 2.889851 + 81 1 0 4.652791 0.791403 3.923266 + 82 6 0 4.014556 3.392321 2.782875 + 83 1 0 4.472925 3.354839 3.776870 + 84 1 0 4.591081 4.105362 2.183483 + 85 1 0 2.997048 3.784458 2.898866 + 86 6 0 4.662791 -1.593764 2.323534 + 87 8 0 4.861948 -2.384747 1.244733 + 88 6 0 5.359632 -3.718658 1.484933 + 89 1 0 6.389692 -3.642574 1.855957 + 90 1 0 4.761457 -4.191299 2.271874 + 91 6 0 5.273341 -4.466354 0.172757 + 92 1 0 5.656855 -5.486457 0.296975 + 93 1 0 4.236840 -4.519780 -0.180366 + 94 1 0 5.865947 -3.961374 -0.599211 + 95 8 0 4.902744 -1.973567 3.457787 + 96 6 0 3.475205 -0.502424 -0.463259 + 97 6 0 2.401395 -1.370925 -0.526903 + 98 6 0 4.393999 -0.465114 -1.548391 + 99 6 0 2.236992 -2.258675 -1.625678 + 100 1 0 1.678780 -1.399312 0.278551 + 101 6 0 4.242183 -1.283157 -2.639866 + 102 1 0 5.249619 0.204637 -1.493777 + 103 6 0 1.191025 -3.222494 -1.671709 + 104 6 0 3.171601 -2.211301 -2.709545 + 105 1 0 4.960607 -1.243448 -3.457688 + 106 6 0 1.066610 -4.078550 -2.741433 + 107 1 0 0.497840 -3.277065 -0.841939 + 108 6 0 3.009136 -3.101245 -3.805927 + 109 6 0 1.978566 -4.012597 -3.823209 + 110 1 0 0.260873 -4.810476 -2.758545 + 111 1 0 3.719921 -3.056660 -4.630358 + 112 1 0 1.865348 -4.692025 -4.666445 + 113 6 0 3.474063 2.570615 -0.226084 + 114 1 0 3.245144 1.921673 -1.078488 + 115 16 0 0.403110 2.859502 2.422413 + 116 6 0 -1.865353 -0.821746 -2.304802 + 117 1 0 -1.298770 -1.524264 -2.929460 + 118 8 0 -1.232513 -0.777162 -1.059519 + 119 6 0 -1.817910 0.593249 -3.050147 + 120 1 0 -1.822606 1.276535 -2.187429 + 121 6 0 -0.536515 0.789163 -3.806469 + 122 6 0 -0.460672 0.323171 -5.246461 + 123 1 0 0.101891 1.030215 -5.862652 + 124 1 0 0.095003 -0.626541 -5.263496 + 125 1 0 -1.441507 0.152532 -5.695261 + 126 6 0 0.768318 0.690813 -3.035288 + 127 1 0 1.492105 0.055904 -3.537564 + 128 1 0 1.078208 1.741529 -3.067209 + 129 1 0 0.627145 0.322385 -2.011627 + 130 1 0 -1.823962 -0.285443 -0.436965 + 131 6 0 0.444784 -4.331469 1.754651 + 132 6 0 0.044064 -5.582070 1.348234 + 133 1 0 1.490363 -4.057183 1.739549 + 134 1 0 0.781829 -6.308819 1.012357 + 135 6 0 -2.271729 -5.011530 1.775892 + 136 6 0 -1.329237 -5.925318 1.356698 + 137 1 0 -3.329579 -5.272511 1.778701 + 138 1 0 -1.637921 -6.915997 1.028103 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0369693 0.0309419 0.0286206 + Leave Link 202 at Thu Oct 7 07:12:44 2021, MaxMem= 4294967296 cpu: 4.9 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 12927.7523228312 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3800780941 Hartrees. + Nuclear repulsion after empirical dispersion term = 12927.3722447371 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 8096 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 718 + GePol: Fraction of low-weight points (<1% of avg) = 8.87% + GePol: Cavity surface area = 986.032 Ang**2 + GePol: Cavity volume = 1316.481 Ang**3 + Leave Link 301 at Thu Oct 7 07:12:44 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.62D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1213 1187 1198 1205 1213 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 07:13:06 2021, MaxMem= 4294967296 cpu: 322.1 elap: 21.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 07:13:07 2021, MaxMem= 4294967296 cpu: 11.3 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996850 0.002505 0.035336 -0.070966 Ang= 9.10 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.989012 -0.116308 -0.007230 0.090973 Ang= -17.00 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.63D-01 + Max alpha theta= 5.876 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 07:13:24 2021, MaxMem= 4294967296 cpu: 248.9 elap: 17.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 196635648. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 5646. + Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 5657 2805. + Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 5646. + Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 7472 5278. + E= -3704.83029051792 + DIIS: error= 9.81D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.83029051792 IErMin= 1 ErrMin= 9.81D-03 + ErrMax= 9.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-01 BMatP= 2.17D-01 + IDIUse=3 WtCom= 9.02D-01 WtEn= 9.81D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.486 Goal= None Shift= 0.000 + GapD= 78.486 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=7.26D-04 MaxDP=4.39D-02 OVMax= 5.60D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.25D-04 CP: 9.95D-01 + E= -3705.17806711902 Delta-E= -0.347776601098 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.17806711902 IErMin= 2 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 2.17D-01 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 + Coeff-Com: -0.466D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.461D-01 0.105D+01 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=1.42D-04 MaxDP=1.79D-02 DE=-3.48D-01 OVMax= 2.91D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.40D-04 CP: 9.94D-01 1.04D+00 + E= -3705.17629579664 Delta-E= 0.001771322382 Rises=F Damp=F + DIIS: error= 1.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.17806711902 IErMin= 2 ErrMin= 1.05D-03 + ErrMax= 1.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-03 BMatP= 3.36D-03 + IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 + Coeff-Com: -0.409D-01 0.653D+00 0.388D+00 + Coeff-En: 0.000D+00 0.590D+00 0.410D+00 + Coeff: -0.753D-02 0.601D+00 0.406D+00 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=9.41D-05 MaxDP=1.20D-02 DE= 1.77D-03 OVMax= 2.66D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 9.94D-01 1.05D+00 4.13D-01 + E= -3705.18284306321 Delta-E= -0.006547266566 Rises=F Damp=F + DIIS: error= 5.10D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.18284306321 IErMin= 4 ErrMin= 5.10D-04 + ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-04 BMatP= 3.36D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 + Coeff-Com: -0.132D-01 0.168D+00 0.220D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.106D-01 0.989D+00 + Coeff: -0.132D-01 0.167D+00 0.219D+00 0.627D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=2.40D-05 MaxDP=2.22D-03 DE=-6.55D-03 OVMax= 7.12D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.55D-05 CP: 9.94D-01 1.05D+00 5.18D-01 7.56D-01 + E= -3705.18319551117 Delta-E= -0.000352447962 Rises=F Damp=F + DIIS: error= 2.19D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.18319551117 IErMin= 5 ErrMin= 2.19D-04 + ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 3.85D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 + Coeff-Com: -0.235D-02 0.105D-01 0.807D-01 0.391D+00 0.520D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.639D-01 0.936D+00 + Coeff: -0.235D-02 0.105D-01 0.806D-01 0.391D+00 0.521D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=8.43D-06 MaxDP=1.45D-03 DE=-3.52D-04 OVMax= 1.88D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.91D-06 CP: 9.94D-01 1.05D+00 5.18D-01 8.37D-01 6.26D-01 + E= -3705.18324453520 Delta-E= -0.000049024027 Rises=F Damp=F + DIIS: error= 8.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.18324453520 IErMin= 6 ErrMin= 8.09D-05 + ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 5.63D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-03-0.145D-01 0.220D-01 0.160D+00 0.313D+00 0.520D+00 + Coeff: 0.184D-03-0.145D-01 0.220D-01 0.160D+00 0.313D+00 0.520D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=4.00D-04 DE=-4.90D-05 OVMax= 5.71D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.67D-06 CP: 9.94D-01 1.05D+00 5.20D-01 8.45D-01 6.67D-01 + CP: 5.67D-01 + E= -3705.18324940995 Delta-E= -0.000004874757 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.18324940995 IErMin= 7 ErrMin= 2.65D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 6.24D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-03-0.995D-02 0.464D-02 0.544D-01 0.133D+00 0.312D+00 + Coeff-Com: 0.505D+00 + Coeff: 0.354D-03-0.995D-02 0.464D-02 0.544D-01 0.133D+00 0.312D+00 + Coeff: 0.505D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=9.16D-07 MaxDP=9.96D-05 DE=-4.87D-06 OVMax= 2.21D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.42D-07 CP: 9.94D-01 1.05D+00 5.21D-01 8.46D-01 6.68D-01 + CP: 6.19D-01 6.08D-01 + E= -3705.18325002043 Delta-E= -0.000000610478 Rises=F Damp=F + DIIS: error= 7.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.18325002043 IErMin= 8 ErrMin= 7.04D-06 + ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 6.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-03-0.431D-02 0.573D-03 0.158D-01 0.460D-01 0.128D+00 + Coeff-Com: 0.289D+00 0.525D+00 + Coeff: 0.184D-03-0.431D-02 0.573D-03 0.158D-01 0.460D-01 0.128D+00 + Coeff: 0.289D+00 0.525D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=2.88D-05 DE=-6.10D-07 OVMax= 8.76D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.13D-07 CP: 9.94D-01 1.05D+00 5.21D-01 8.47D-01 6.71D-01 + CP: 6.24D-01 6.44D-01 6.64D-01 + E= -3705.18325007492 Delta-E= -0.000000054493 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.18325007492 IErMin= 9 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 6.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-04-0.566D-03-0.531D-03-0.115D-02 0.128D-02 0.135D-01 + Coeff-Com: 0.660D-01 0.283D+00 0.638D+00 + Coeff: 0.375D-04-0.566D-03-0.531D-03-0.115D-02 0.128D-02 0.135D-01 + Coeff: 0.660D-01 0.283D+00 0.638D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=8.30D-06 DE=-5.45D-08 OVMax= 2.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.95D-08 CP: 9.94D-01 1.05D+00 5.21D-01 8.47D-01 6.72D-01 + CP: 6.26D-01 6.53D-01 7.51D-01 7.45D-01 + E= -3705.18325008131 Delta-E= -0.000000006385 Rises=F Damp=F + DIIS: error= 4.48D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.18325008131 IErMin=10 ErrMin= 4.48D-07 + ErrMax= 4.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 6.93D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-05 0.139D-03-0.323D-03-0.211D-02-0.384D-02-0.570D-02 + Coeff-Com: 0.534D-02 0.946D-01 0.336D+00 0.576D+00 + Coeff: 0.133D-05 0.139D-03-0.323D-03-0.211D-02-0.384D-02-0.570D-02 + Coeff: 0.534D-02 0.946D-01 0.336D+00 0.576D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=3.48D-08 MaxDP=3.88D-06 DE=-6.38D-09 OVMax= 7.36D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.09D-08 CP: 9.94D-01 1.05D+00 5.21D-01 8.47D-01 6.71D-01 + CP: 6.27D-01 6.57D-01 7.57D-01 8.02D-01 6.74D-01 + E= -3705.18325008205 Delta-E= -0.000000000742 Rises=F Damp=F + DIIS: error= 1.78D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.18325008205 IErMin=11 ErrMin= 1.78D-07 + ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 7.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-05 0.128D-03-0.135D-03-0.107D-02-0.224D-02-0.435D-02 + Coeff-Com: -0.282D-02 0.272D-01 0.129D+00 0.319D+00 0.536D+00 + Coeff: -0.252D-05 0.128D-03-0.135D-03-0.107D-02-0.224D-02-0.435D-02 + Coeff: -0.282D-02 0.272D-01 0.129D+00 0.319D+00 0.536D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.46D-06 DE=-7.42D-10 OVMax= 2.72D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 7.00D-09 CP: 9.94D-01 1.05D+00 5.21D-01 8.47D-01 6.71D-01 + CP: 6.26D-01 6.57D-01 7.62D-01 8.06D-01 7.13D-01 + CP: 6.60D-01 + E= -3705.18325008156 Delta-E= 0.000000000491 Rises=F Damp=F + DIIS: error= 4.54D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -3705.18325008205 IErMin=12 ErrMin= 4.54D-08 + ErrMax= 4.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 8.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-05 0.563D-04-0.415D-04-0.375D-03-0.836D-03-0.182D-02 + Coeff-Com: -0.212D-02 0.518D-02 0.359D-01 0.116D+00 0.288D+00 0.560D+00 + Coeff: -0.152D-05 0.563D-04-0.415D-04-0.375D-03-0.836D-03-0.182D-02 + Coeff: -0.212D-02 0.518D-02 0.359D-01 0.116D+00 0.288D+00 0.560D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=3.40D-09 MaxDP=3.63D-07 DE= 4.91D-10 OVMax= 8.06D-07 + + Error on total polarization charges = 0.01474 + SCF Done: E(RB3LYP) = -3705.18325008 A.U. after 12 cycles + NFock= 12 Conv=0.34D-08 -V/T= 2.0042 + KE= 3.689669495679D+03 PE=-3.451651140762D+04 EE= 1.419428641712D+04 + Leave Link 502 at Thu Oct 7 07:38:26 2021, MaxMem= 4294967296 cpu: 22708.7 elap: 1502.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 246 + Leave Link 701 at Thu Oct 7 07:38:48 2021, MaxMem= 4294967296 cpu: 353.5 elap: 22.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 07:38:48 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 07:42:22 2021, MaxMem= 4294967296 cpu: 3244.8 elap: 213.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.58256300D+00 1.69439891D+00-1.19036170D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000735655 0.000933375 0.001118824 + 2 6 0.000640974 -0.000700841 -0.000357624 + 3 6 -0.001270181 0.001945200 -0.001178012 + 4 6 0.002177537 -0.003013499 0.004354063 + 5 6 -0.001318254 0.000949744 0.000674031 + 6 6 0.001708637 -0.000309708 0.001504744 + 7 1 0.000151330 -0.000041029 0.000187414 + 8 1 0.000369343 -0.000306605 0.000046101 + 9 1 0.000227145 -0.000128332 -0.000382687 + 10 1 0.000163179 0.000072898 0.000278642 + 11 8 0.003505499 -0.001829850 -0.000488647 + 12 6 -0.001512560 -0.004385780 -0.005057194 + 13 1 -0.000486441 -0.000112108 0.000126612 + 14 1 -0.001511909 -0.000179073 -0.000186244 + 15 17 0.018297784 0.002520812 0.018806126 + 16 6 0.001450739 -0.001935943 0.004012520 + 17 7 0.007491081 0.000254331 0.002266453 + 18 1 -0.000895872 -0.002726943 -0.001842860 + 19 7 -0.000108081 -0.001134571 -0.012556503 + 20 1 -0.000525305 -0.001138244 -0.000261070 + 21 6 -0.004468740 -0.000092142 0.005951658 + 22 6 -0.002156494 0.001341008 0.000227265 + 23 1 -0.001662600 0.000344090 0.000463098 + 24 6 -0.000609905 -0.001647245 -0.000825236 + 25 6 0.002759734 0.002982669 0.000547577 + 26 1 -0.000523961 0.000895235 -0.000548158 + 27 1 0.000587604 -0.000614901 -0.000230646 + 28 6 -0.001663439 -0.002319075 0.000486975 + 29 1 -0.000031088 -0.000790366 -0.000739442 + 30 1 -0.000175725 0.000353829 0.000414953 + 31 1 0.000219473 0.000446312 -0.000021624 + 32 1 0.000236653 0.000480591 0.000143328 + 33 1 -0.000311657 -0.000331581 -0.000329260 + 34 1 -0.000089438 -0.000109836 0.000204803 + 35 6 -0.002094115 0.001725198 0.004427141 + 36 1 0.000037659 -0.000950332 0.002211459 + 37 6 -0.003155441 0.000634890 -0.003904683 + 38 6 -0.002742628 0.003717096 -0.001270194 + 39 6 -0.000015253 0.001164585 -0.001196041 + 40 1 -0.000083422 0.000832721 0.000434777 + 41 1 0.000635308 0.000009621 0.000189913 + 42 1 -0.000238157 0.000160122 0.000233470 + 43 6 0.002361324 -0.003511052 -0.000905126 + 44 1 -0.004956822 0.000438913 0.003945540 + 45 1 -0.000075113 -0.000360080 0.001003498 + 46 1 0.000045331 -0.000098525 -0.000180606 + 47 6 0.001597905 0.000545755 -0.000603755 + 48 1 0.000074859 0.000216633 0.000225195 + 49 1 -0.000229143 -0.000339618 -0.000225383 + 50 1 0.000008182 0.000396654 0.000130899 + 51 8 0.002600200 -0.001829188 -0.000747899 + 52 6 -0.000119413 0.000651702 0.000466714 + 53 6 -0.000835585 0.001333684 -0.002196598 + 54 6 0.002490339 0.000018826 -0.000726260 + 55 6 -0.000399916 -0.000486657 0.001001298 + 56 1 0.000073546 0.000000190 -0.000169522 + 57 1 0.000502430 -0.000474841 -0.002323453 + 58 1 0.000199442 0.000080712 -0.000358907 + 59 1 0.000354989 -0.000195934 0.000315009 + 60 1 0.000293856 -0.000024569 0.000203153 + 61 1 -0.000054191 0.000112086 -0.000062003 + 62 7 -0.001898554 -0.002381008 -0.004264043 + 63 6 -0.002035625 -0.000448994 -0.000181375 + 64 1 -0.000306724 0.000167171 0.000367654 + 65 1 0.000002590 -0.000491318 0.000004378 + 66 1 -0.000275582 -0.000182366 0.000205433 + 67 6 0.000853594 0.000744030 0.004430646 + 68 6 0.000941833 0.001661690 0.001492492 + 69 6 -0.000515567 0.001141205 0.001170973 + 70 6 0.000300640 -0.000290379 0.000750738 + 71 1 0.000479270 0.000240639 0.000405859 + 72 6 -0.000108295 -0.000599272 0.000512433 + 73 1 0.000110253 0.000225533 -0.000136165 + 74 6 0.000349079 0.001442227 0.000058242 + 75 1 -0.000444286 -0.000152466 -0.000364191 + 76 7 0.001665570 -0.003406064 0.001845389 + 77 6 0.003350330 -0.002269396 -0.006881580 + 78 6 -0.000443419 0.000386365 0.002042629 + 79 6 0.000772730 -0.000688143 0.002720568 + 80 6 -0.000626511 -0.000528166 -0.001049614 + 81 1 -0.000145146 -0.000171255 -0.000010729 + 82 6 0.000589204 0.000065217 0.000314479 + 83 1 0.000132222 -0.000047659 -0.000049260 + 84 1 0.000235288 0.000210652 -0.000171021 + 85 1 0.000114348 -0.000122314 0.000393702 + 86 6 -0.001693055 -0.001569285 -0.000146496 + 87 8 0.003366266 0.001017211 0.002485061 + 88 6 0.001260814 -0.000504544 -0.000082729 + 89 1 -0.000337642 -0.000238733 0.000371347 + 90 1 0.000819930 -0.000040334 0.000043301 + 91 6 -0.000258128 0.001368012 -0.000060081 + 92 1 0.000025228 -0.000065966 0.000039141 + 93 1 0.000650422 -0.000031601 -0.000173624 + 94 1 -0.000370352 -0.000149140 0.000288055 + 95 8 0.001207141 0.001078362 -0.001680922 + 96 6 -0.003453835 0.004439247 0.002847401 + 97 6 -0.002935894 0.000965879 0.001526229 + 98 6 -0.000578939 0.000491442 0.001927290 + 99 6 -0.000194770 -0.000611588 -0.000857414 + 100 1 0.001672100 -0.000451914 -0.002674092 + 101 6 -0.000234114 0.000669123 0.001205889 + 102 1 0.000002740 0.000188486 -0.000367551 + 103 6 -0.000435103 0.003148010 0.000828304 + 104 6 0.000098538 -0.000215852 0.000038683 + 105 1 -0.000031061 -0.000085869 -0.000045588 + 106 6 0.000672422 0.000202085 0.000202733 + 107 1 0.003102642 0.000244938 -0.001985777 + 108 6 -0.000062868 0.000716841 -0.000313191 + 109 6 0.000331151 -0.000418534 0.000243889 + 110 1 -0.000114163 0.000079886 -0.000106563 + 111 1 0.000005909 0.000232303 -0.000190337 + 112 1 0.000037650 0.000002389 -0.000103817 + 113 6 0.006601726 -0.000679013 0.000804593 + 114 1 0.001608568 0.000674994 0.000629366 + 115 16 -0.000514238 -0.000911460 0.000561402 + 116 6 -0.002591841 0.004019980 0.010758716 + 117 1 -0.003301975 -0.001770002 -0.002058764 + 118 8 -0.003979246 0.002746320 -0.001276076 + 119 6 0.013677124 -0.009376503 -0.021670082 + 120 1 -0.002355869 -0.002207441 0.005529824 + 121 6 -0.000385583 0.021736280 0.003325621 + 122 6 0.000892899 -0.001087660 -0.003867351 + 123 1 -0.000999853 0.000304742 -0.000620356 + 124 1 0.001946052 -0.000096568 -0.000822610 + 125 1 0.001050441 0.001205166 0.000767426 + 126 6 0.000091131 -0.000796765 -0.004168463 + 127 1 -0.004622117 -0.003348952 0.001798692 + 128 1 -0.022970089 -0.011519787 -0.015657102 + 129 1 0.001019463 0.002803436 0.002402033 + 130 1 -0.003415513 0.000056814 -0.000060353 + 131 6 0.001105503 -0.000766386 0.000453785 + 132 6 -0.000007236 -0.001526446 0.000117235 + 133 1 -0.005664291 0.002038576 -0.000036316 + 134 1 0.000237141 0.000045018 -0.000072038 + 135 6 -0.000159890 -0.000272550 -0.000024155 + 136 6 0.000855032 0.000365501 -0.000290561 + 137 1 -0.000174368 0.000038123 -0.000068017 + 138 1 0.000201182 -0.000083212 -0.000050844 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022970089 RMS 0.003184253 + Leave Link 716 at Thu Oct 7 07:42:22 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.033086499 RMS 0.004859909 + Search for a local minimum. + Step number 19 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .47607D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Iteration 1 RMS(Cart)= 0.32200761 RMS(Int)= 0.00799639 + Iteration 2 RMS(Cart)= 0.10100974 RMS(Int)= 0.00056379 + Iteration 3 RMS(Cart)= 0.00211856 RMS(Int)= 0.00000023 + Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 + Update second derivatives using D2CorX and points 19 18 17 + DE= 5.68D-04 DEPred=-2.15D-02 R=-2.64D-02 + Trust test=-2.64D-02 RLast= 6.15D-01 DXMaxT set to 2.12D-01 + ITU= -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.53681. + Iteration 1 RMS(Cart)= 0.17905008 RMS(Int)= 0.00249865 + Iteration 2 RMS(Cart)= 0.00816267 RMS(Int)= 0.00023052 + Iteration 3 RMS(Cart)= 0.00001918 RMS(Int)= 0.00023048 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023048 + Iteration 1 RMS(Cart)= 0.00006525 RMS(Int)= 0.00004072 + Iteration 2 RMS(Cart)= 0.00003093 RMS(Int)= 0.00004535 + Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00005009 + Iteration 4 RMS(Cart)= 0.00000757 RMS(Int)= 0.00005278 + Iteration 5 RMS(Cart)= 0.00000375 RMS(Int)= 0.00005417 + Iteration 6 RMS(Cart)= 0.00000186 RMS(Int)= 0.00005487 + Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00005522 + ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63751 0.00036 0.00017 0.00000 0.00625 2.64376 + R2 2.63848 -0.00075 0.00007 0.00000 0.00443 2.64292 + R3 2.05682 0.00017 0.00041 0.00000 0.00035 2.05717 + R4 2.62917 0.00213 0.00241 0.00000 0.00642 2.63559 + R5 2.05518 0.00019 0.00054 0.00000 0.00071 2.05588 + R6 2.65784 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-0.92486 + D362 -2.93837 0.00093 0.01220 0.00000 -0.00767 -2.94603 + D363 1.29894 0.00508 0.00030 0.00000 -0.00604 1.29290 + D364 -0.30300 0.00117 -0.00593 0.00000 -0.00101 -0.30401 + D365 2.94859 0.00447 -0.03440 0.00000 -0.05249 2.89609 + D366 1.69298 0.00072 -0.00273 0.00000 -0.00936 1.68362 + D367 -2.59947 -0.00142 0.00148 0.00000 0.01280 -2.58666 + D368 1.71580 0.00096 -0.00704 0.00000 0.00388 1.71968 + D369 -1.31579 0.00427 -0.03551 0.00000 -0.04761 -1.36340 + D370 -2.57140 0.00051 -0.00384 0.00000 -0.00447 -2.57588 + D371 -0.58066 -0.00163 0.00037 0.00000 0.01769 -0.56297 + D372 -2.56967 -0.00071 -0.00627 0.00000 0.04519 -2.52448 + D373 0.68192 0.00260 -0.03474 0.00000 -0.00630 0.67562 + D374 -0.57369 -0.00116 -0.00307 0.00000 0.03684 -0.53685 + D375 1.41705 -0.00330 0.00114 0.00000 0.05900 1.47605 + D376 -0.71082 -0.00133 0.01443 0.00000 0.02361 -0.68720 + D377 3.04746 0.00037 -0.02075 0.00000 -0.04527 3.00219 + D378 1.57300 -0.00184 -0.00302 0.00000 -0.01537 1.55763 + D379 -0.95191 -0.00013 -0.03820 0.00000 -0.08425 -1.03617 + D380 -2.78735 -0.00210 -0.01577 0.00000 -0.02837 -2.81572 + D381 0.97092 -0.00039 -0.05095 0.00000 -0.09726 0.87367 + D382 0.54992 0.00029 -0.00967 0.00000 -0.01718 0.53274 + D383 2.58833 0.00086 -0.01815 0.00000 -0.02563 2.56270 + D384 -1.61525 0.00099 -0.01039 0.00000 -0.00990 -1.62514 + D385 2.47884 -0.00157 -0.04407 0.00000 -0.06501 2.41382 + D386 -1.76593 -0.00101 -0.05256 0.00000 -0.07347 -1.83940 + D387 0.31367 -0.00087 -0.04480 0.00000 -0.05773 0.25594 + D388 -1.29171 0.00304 0.02415 0.00000 0.06451 -1.22720 + D389 0.74671 0.00360 0.01566 0.00000 0.05605 0.80276 + D390 2.82631 0.00373 0.02342 0.00000 0.07179 2.89810 + D391 2.24993 0.00075 0.01750 0.00000 0.07588 2.32581 + D392 -1.93250 -0.00123 0.02266 0.00000 0.02997 -1.90253 + D393 0.12157 -0.00113 0.03704 0.00000 0.07754 0.19911 + D394 -0.29560 0.00325 -0.01106 0.00000 0.01206 -0.28354 + D395 1.80516 0.00127 -0.00590 0.00000 -0.03385 1.77131 + D396 -2.42395 0.00137 0.00847 0.00000 0.01371 -2.41024 + D397 3.12678 0.00001 -0.00034 0.00000 -0.00386 3.12291 + D398 -0.00481 -0.00010 -0.00164 0.00000 -0.00770 -0.01252 + D399 0.00792 -0.00055 0.00158 0.00000 -0.00043 0.00749 + D400 -3.12367 -0.00066 0.00028 0.00000 -0.00427 -3.12794 + D401 -0.00452 -0.00035 0.00075 0.00000 0.00141 -0.00311 + D402 3.13405 0.00009 0.00029 0.00000 0.00206 3.13611 + D403 -3.13615 -0.00047 -0.00056 0.00000 -0.00241 -3.13856 + D404 0.00242 -0.00002 -0.00102 0.00000 -0.00176 0.00066 + D405 0.00792 0.00025 0.00067 0.00000 0.00382 0.01174 + D406 -3.13064 -0.00020 0.00114 0.00000 0.00318 -3.12747 + D407 3.13714 0.00062 -0.00129 0.00000 -0.00177 3.13537 + D408 -0.00142 0.00017 -0.00083 0.00000 -0.00241 -0.00383 + Item Value Threshold Converged? + Maximum Force 0.033086 0.000450 NO + RMS Force 0.004761 0.000300 NO + Maximum Displacement 1.116946 0.001800 NO + RMS Displacement 0.184215 0.001200 NO + Predicted change in Energy=-3.368198D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 07:43:14 2021, MaxMem= 4294967296 cpu: 776.2 elap: 52.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 3.00D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -6.021117 -1.400564 -2.532908 + 2 6 0 -5.512320 -0.493472 -3.468621 + 3 6 0 -4.184114 -0.081251 -3.363199 + 4 6 0 -3.361650 -0.551644 -2.337620 + 5 6 0 -3.886703 -1.442585 -1.400245 + 6 6 0 -5.211729 -1.866571 -1.491884 + 7 1 0 -7.055441 -1.730690 -2.612004 + 8 1 0 -6.126619 -0.098050 -4.274761 + 9 1 0 -3.243664 -1.800474 -0.602087 + 10 1 0 -5.609632 -2.564587 -0.756057 + 11 8 0 -3.658228 0.821951 -4.263825 + 12 6 0 -2.910461 1.852127 -3.585346 + 13 1 0 -3.583710 2.315474 -2.853869 + 14 1 0 -2.661991 2.590063 -4.349434 + 15 17 0 -0.162511 3.553504 -3.211637 + 16 6 0 0.530762 2.680217 1.072875 + 17 7 0 -0.769472 2.829510 0.707610 + 18 1 0 -0.956621 3.189748 -0.219983 + 19 7 0 1.421430 2.740002 0.038309 + 20 1 0 1.024101 2.935234 -0.873545 + 21 6 0 2.818839 3.171164 0.186338 + 22 6 0 2.977364 4.387187 -0.747929 + 23 1 0 2.934010 3.482504 1.225675 + 24 6 0 5.272254 2.575280 -0.451953 + 25 6 0 4.414071 4.866589 -0.917518 + 26 1 0 2.579838 4.114280 -1.740350 + 27 1 0 2.337678 5.194440 -0.368101 + 28 6 0 5.288674 3.737761 -1.437223 + 29 1 0 5.867849 1.734619 -0.828219 + 30 1 0 5.752825 2.894734 0.479452 + 31 1 0 4.433466 5.725313 -1.600968 + 32 1 0 4.807366 5.220472 0.047863 + 33 1 0 6.320815 4.079276 -1.588454 + 34 1 0 4.917820 3.406353 -2.419839 + 35 6 0 -1.883476 2.809439 1.654014 + 36 1 0 -1.476853 3.161147 2.604422 + 37 6 0 -2.428845 1.384053 1.806276 + 38 6 0 -3.022583 3.804818 1.247601 + 39 6 0 -4.147591 3.697228 2.288779 + 40 1 0 -4.621520 2.707854 2.277873 + 41 1 0 -3.773389 3.889031 3.302404 + 42 1 0 -4.924805 4.440812 2.073455 + 43 6 0 -3.606190 3.523600 -0.138241 + 44 1 0 -2.877164 3.682321 -0.934454 + 45 1 0 -3.981402 2.498608 -0.211288 + 46 1 0 -4.435452 4.216145 -0.332858 + 47 6 0 -2.430255 5.223821 1.280174 + 48 1 0 -2.012251 5.454825 2.268581 + 49 1 0 -1.633760 5.354665 0.537379 + 50 1 0 -3.213293 5.960361 1.059837 + 51 8 0 -2.681625 0.701093 0.803565 + 52 6 0 -3.299723 -0.368640 3.383592 + 53 6 0 -2.233008 1.666173 4.279103 + 54 6 0 -3.185355 -0.414452 4.936311 + 55 6 0 -2.061833 0.550309 5.302111 + 56 1 0 -3.012702 2.373834 4.592844 + 57 1 0 -1.303224 2.207615 4.088380 + 58 1 0 -4.129467 -0.061590 5.371968 + 59 1 0 -3.017106 -1.437312 5.286423 + 60 1 0 -2.132367 0.918125 6.331510 + 61 1 0 -1.079530 0.077976 5.183761 + 62 7 0 -2.655068 0.953606 3.060113 + 63 6 0 -4.768795 -0.321846 2.947995 + 64 1 0 -4.861526 -0.330417 1.858152 + 65 1 0 -5.317964 -1.175330 3.360871 + 66 1 0 -5.230612 0.591074 3.342685 + 67 6 0 -2.527080 -1.546728 2.787580 + 68 6 0 -3.188315 -2.675512 2.352413 + 69 6 0 -1.108885 -1.510259 2.698099 + 70 6 0 -2.497107 -3.766966 1.768316 + 71 1 0 -4.272331 -2.739984 2.406448 + 72 6 0 -0.403756 -2.564841 2.173753 + 73 1 0 -0.567331 -0.619420 3.002523 + 74 6 0 -1.072427 -3.716271 1.676378 + 75 1 0 0.681134 -2.507020 2.105031 + 76 7 0 3.948681 1.012808 0.897525 + 77 6 0 3.800737 -0.338037 0.625608 + 78 6 0 4.421925 1.179272 2.207426 + 79 6 0 4.198782 -1.036761 1.771264 + 80 6 0 4.564850 -0.070168 2.752773 + 81 1 0 4.923479 -0.288220 3.751631 + 82 6 0 4.700938 2.482042 2.882450 + 83 1 0 5.198403 2.272090 3.835401 + 84 1 0 5.361721 3.138295 2.305013 + 85 1 0 3.777747 3.030831 3.100810 + 86 6 0 4.413940 -2.474835 1.964095 + 87 8 0 4.422051 -3.183296 0.812169 + 88 6 0 4.690744 -4.599094 0.905082 + 89 1 0 5.734316 -4.733192 1.217473 + 90 1 0 4.055093 -5.037194 1.682821 + 91 6 0 4.422261 -5.191277 -0.460744 + 92 1 0 4.630217 -6.268253 -0.449379 + 93 1 0 3.378790 -5.036417 -0.757140 + 94 1 0 5.059706 -4.720112 -1.218227 + 95 8 0 4.646541 -2.992226 3.044094 + 96 6 0 3.251275 -0.910107 -0.625637 + 97 6 0 2.002874 -1.500664 -0.661383 + 98 6 0 4.076812 -0.975364 -1.782124 + 99 6 0 1.553809 -2.207200 -1.808188 + 100 1 0 1.348404 -1.435883 0.197839 + 101 6 0 3.661598 -1.629701 -2.915524 + 102 1 0 5.066991 -0.525533 -1.753036 + 103 6 0 0.300958 -2.879625 -1.837083 + 104 6 0 2.397242 -2.272421 -2.963200 + 105 1 0 4.310262 -1.675656 -3.789408 + 106 6 0 -0.102456 -3.567810 -2.957862 + 107 1 0 -0.326429 -2.850259 -0.953831 + 108 6 0 1.947911 -2.983762 -4.108138 + 109 6 0 0.724950 -3.615169 -4.106731 + 110 1 0 -1.063736 -4.078689 -2.963409 + 111 1 0 2.589982 -3.026545 -4.987217 + 112 1 0 0.391297 -4.158863 -4.989098 + 113 6 0 3.855258 2.049653 -0.142494 + 114 1 0 3.481854 1.532881 -1.033355 + 115 16 0 0.979969 2.423441 2.685819 + 116 6 0 -1.903505 -0.178451 -2.365749 + 117 1 0 -1.435878 -0.848472 -3.104895 + 118 8 0 -1.260598 -0.414807 -1.131169 + 119 6 0 -1.672184 1.323608 -2.866060 + 120 1 0 -1.596917 1.818157 -1.908182 + 121 6 0 -0.366907 1.503338 -3.617862 + 122 6 0 -0.405560 1.277562 -5.110141 + 123 1 0 0.183934 2.034874 -5.636114 + 124 1 0 0.073665 0.309594 -5.311553 + 125 1 0 -1.418781 1.256682 -5.516774 + 126 6 0 0.984307 1.204129 -2.992831 + 127 1 0 1.630163 0.608025 -3.655543 + 128 1 0 1.409897 2.206022 -2.862598 + 129 1 0 0.891819 0.669074 -2.043044 + 130 1 0 -1.797802 0.046297 -0.440400 + 131 6 0 -0.387247 -4.791054 1.058306 + 132 6 0 -1.073880 -5.859963 0.531844 + 133 1 0 0.690317 -4.741736 0.987483 + 134 1 0 -0.533603 -6.669556 0.044749 + 135 6 0 -3.180742 -4.888041 1.225289 + 136 6 0 -2.485931 -5.908577 0.614342 + 137 1 0 -4.268258 -4.920050 1.285115 + 138 1 0 -3.021219 -6.756146 0.190276 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0368188 0.0317439 0.0289540 + Leave Link 202 at Thu Oct 7 07:43:15 2021, MaxMem= 4294967296 cpu: 5.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 12985.1449671191 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3832809078 Hartrees. + Nuclear repulsion after empirical dispersion term = 12984.7616862113 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 8031 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 691 + GePol: Fraction of low-weight points (<1% of avg) = 8.60% + GePol: Cavity surface area = 982.069 Ang**2 + GePol: Cavity volume = 1312.118 Ang**3 + Leave Link 301 at Thu Oct 7 07:43:15 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.62D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1186 1195 1214 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 07:43:33 2021, MaxMem= 4294967296 cpu: 267.4 elap: 18.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 07:43:34 2021, MaxMem= 4294967296 cpu: 15.1 elap: 1.3 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997782 -0.062561 0.019421 0.011828 Ang= -7.63 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.994389 -0.066551 -0.019228 0.079952 Ang= -12.15 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.63D-01 + Max alpha theta= 8.916 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 07:43:48 2021, MaxMem= 4294967296 cpu: 196.0 elap: 13.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 910000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 193490883. + Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 8019. + Iteration 1 A*A^-1 deviation from orthogonality is 1.20D-14 for 8019 7552. + Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 8019. + Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 8030 7948. + E= -3705.04999531609 + DIIS: error= 8.25D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.04999531609 IErMin= 1 ErrMin= 8.25D-03 + ErrMax= 8.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-02 BMatP= 8.59D-02 + IDIUse=3 WtCom= 9.17D-01 WtEn= 8.25D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.320 Goal= None Shift= 0.000 + GapD= 79.320 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.70D-04 MaxDP=2.02D-02 OVMax= 3.24D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.70D-04 CP: 9.98D-01 + E= -3705.17824705710 Delta-E= -0.128251741007 Rises=F Damp=F + DIIS: error= 5.28D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.17824705710 IErMin= 2 ErrMin= 5.28D-04 + ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 8.59D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 + Coeff-Com: -0.458D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.456D-01 0.105D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=7.83D-05 MaxDP=1.04D-02 DE=-1.28D-01 OVMax= 1.04D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.67D-05 CP: 9.97D-01 1.03D+00 + E= -3705.17779567709 Delta-E= 0.000451380009 Rises=F Damp=F + DIIS: error= 9.78D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.17824705710 IErMin= 2 ErrMin= 5.28D-04 + ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 1.16D-03 + IDIUse=3 WtCom= 2.42D-01 WtEn= 7.58D-01 + Coeff-Com: -0.383D-01 0.645D+00 0.394D+00 + Coeff-En: 0.000D+00 0.574D+00 0.426D+00 + Coeff: -0.929D-02 0.591D+00 0.418D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=5.04D-05 MaxDP=7.09D-03 DE= 4.51D-04 OVMax= 9.03D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.48D-05 CP: 9.97D-01 1.05D+00 4.34D-01 + E= -3705.17978579525 Delta-E= -0.001990118155 Rises=F Damp=F + DIIS: error= 2.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.17978579525 IErMin= 4 ErrMin= 2.90D-04 + ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.16D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 + Coeff-Com: -0.126D-01 0.174D+00 0.228D+00 0.611D+00 + Coeff-En: 0.000D+00 0.000D+00 0.955D-02 0.990D+00 + Coeff: -0.125D-01 0.173D+00 0.227D+00 0.612D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=1.62D-03 DE=-1.99D-03 OVMax= 2.72D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.03D-06 CP: 9.97D-01 1.05D+00 5.28D-01 7.30D-01 + E= -3705.17989586163 Delta-E= -0.000110066379 Rises=F Damp=F + DIIS: error= 1.16D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.17989586163 IErMin= 5 ErrMin= 1.16D-04 + ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.33D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 + Coeff-Com: -0.231D-02 0.145D-01 0.872D-01 0.398D+00 0.503D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.886D-01 0.911D+00 + Coeff: -0.231D-02 0.145D-01 0.871D-01 0.397D+00 0.503D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=9.37D-04 DE=-1.10D-04 OVMax= 9.01D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.79D-06 CP: 9.97D-01 1.05D+00 5.32D-01 8.12D-01 6.26D-01 + E= -3705.17991414978 Delta-E= -0.000018288152 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.17991414978 IErMin= 6 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 2.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-03-0.125D-01 0.249D-01 0.164D+00 0.295D+00 0.528D+00 + Coeff: 0.123D-03-0.125D-01 0.249D-01 0.164D+00 0.295D+00 0.528D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=2.28D-04 DE=-1.83D-05 OVMax= 2.91D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.98D-07 CP: 9.97D-01 1.05D+00 5.33D-01 8.21D-01 6.63D-01 + CP: 5.90D-01 + E= -3705.17991561354 Delta-E= -0.000001463755 Rises=F Damp=F + DIIS: error= 9.33D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.17991561354 IErMin= 7 ErrMin= 9.33D-06 + ErrMax= 9.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 1.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.295D-03-0.899D-02 0.635D-02 0.590D-01 0.127D+00 0.317D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.295D-03-0.899D-02 0.635D-02 0.590D-01 0.127D+00 0.317D+00 + Coeff: 0.499D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=4.61D-05 DE=-1.46D-06 OVMax= 8.83D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.99D-07 CP: 9.97D-01 1.05D+00 5.35D-01 8.22D-01 6.63D-01 + CP: 6.35D-01 5.90D-01 + E= -3705.17991580529 Delta-E= -0.000000191754 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.17991580529 IErMin= 8 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-03-0.380D-02 0.117D-02 0.171D-01 0.423D-01 0.124D+00 + Coeff-Com: 0.274D+00 0.544D+00 + Coeff: 0.151D-03-0.380D-02 0.117D-02 0.171D-01 0.423D-01 0.124D+00 + Coeff: 0.274D+00 0.544D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.85D-05 DE=-1.92D-07 OVMax= 3.91D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 9.97D-01 1.05D+00 5.35D-01 8.23D-01 6.64D-01 + CP: 6.38D-01 6.36D-01 6.77D-01 + E= -3705.17991581930 Delta-E= -0.000000014006 Rises=F Damp=F + DIIS: error= 7.94D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.17991581930 IErMin= 9 ErrMin= 7.94D-07 + ErrMax= 7.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.329D-04-0.545D-03-0.476D-03-0.908D-03 0.115D-02 0.133D-01 + Coeff-Com: 0.658D-01 0.309D+00 0.612D+00 + Coeff: 0.329D-04-0.545D-03-0.476D-03-0.908D-03 0.115D-02 0.133D-01 + Coeff: 0.658D-01 0.309D+00 0.612D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=6.17D-08 MaxDP=5.79D-06 DE=-1.40D-08 OVMax= 1.58D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.07D-08 CP: 9.97D-01 1.05D+00 5.35D-01 8.23D-01 6.65D-01 + CP: 6.41D-01 6.41D-01 7.63D-01 7.06D-01 + E= -3705.17991582217 Delta-E= -0.000000002874 Rises=F Damp=F + DIIS: error= 2.73D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.17991582217 IErMin=10 ErrMin= 2.73D-07 + ErrMax= 2.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.174D-05 0.114D-03-0.360D-03-0.219D-02-0.372D-02-0.596D-02 + Coeff-Com: 0.589D-02 0.105D+00 0.327D+00 0.574D+00 + Coeff: 0.174D-05 0.114D-03-0.360D-03-0.219D-02-0.372D-02-0.596D-02 + Coeff: 0.589D-02 0.105D+00 0.327D+00 0.574D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=3.15D-06 DE=-2.87D-09 OVMax= 4.84D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.22D-08 CP: 9.97D-01 1.05D+00 5.35D-01 8.23D-01 6.65D-01 + CP: 6.41D-01 6.46D-01 7.71D-01 7.68D-01 6.53D-01 + E= -3705.17991582344 Delta-E= -0.000000001266 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.17991582344 IErMin=11 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 2.55D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.224D-05 0.121D-03-0.164D-03-0.119D-02-0.226D-02-0.474D-02 + Coeff-Com: -0.295D-02 0.304D-01 0.127D+00 0.325D+00 0.528D+00 + Coeff: -0.224D-05 0.121D-03-0.164D-03-0.119D-02-0.226D-02-0.474D-02 + Coeff: -0.295D-02 0.304D-01 0.127D+00 0.325D+00 0.528D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=6.42D-09 MaxDP=8.89D-07 DE=-1.27D-09 OVMax= 1.49D-06 + + Error on total polarization charges = 0.01470 + SCF Done: E(RB3LYP) = -3705.17991582 A.U. after 11 cycles + NFock= 11 Conv=0.64D-08 -V/T= 2.0042 + KE= 3.689725842609D+03 PE=-3.463139007811D+04 EE= 1.425172263347D+04 + Leave Link 502 at Thu Oct 7 08:06:31 2021, MaxMem= 4294967296 cpu: 20751.8 elap: 1363.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 252 + Leave Link 701 at Thu Oct 7 08:07:14 2021, MaxMem= 4294967296 cpu: 641.3 elap: 42.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 08:07:14 2021, MaxMem= 4294967296 cpu: 2.4 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 08:11:13 2021, MaxMem= 4294967296 cpu: 3584.9 elap: 239.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.41644060D+00 1.95579441D+00-1.03009755D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001091795 0.001471629 0.001229783 + 2 6 0.000030702 -0.000521791 -0.000220674 + 3 6 0.000809380 -0.000243066 0.001345568 + 4 6 0.000378035 -0.001919095 0.000583833 + 5 6 -0.000791217 -0.000088616 -0.000985292 + 6 6 0.001022785 -0.000180254 0.001251446 + 7 1 -0.000000848 0.000109531 0.000177182 + 8 1 0.000157465 -0.000278473 -0.000063997 + 9 1 0.000079867 -0.000411996 -0.001167459 + 10 1 -0.000169866 0.000453256 0.000656490 + 11 8 0.001895346 -0.001014853 -0.001285411 + 12 6 0.002662967 -0.000076254 0.001886456 + 13 1 -0.000286611 0.001277124 0.000486557 + 14 1 0.000672693 0.000794919 0.000058716 + 15 17 0.022007253 0.004007539 0.019787233 + 16 6 -0.001095526 -0.001310636 0.004019155 + 17 7 0.005286356 -0.000041571 -0.001814655 + 18 1 -0.000822758 -0.002640794 0.001870650 + 19 7 0.000496997 0.001296774 -0.013555274 + 20 1 0.001321276 -0.001654271 0.002185480 + 21 6 -0.002737810 -0.000486313 0.004085920 + 22 6 -0.000783301 -0.000000143 0.000391033 + 23 1 -0.001542053 0.000923373 -0.000207787 + 24 6 -0.000161451 -0.001085120 -0.000374955 + 25 6 0.002162114 0.002200483 0.000233095 + 26 1 -0.000430909 0.001253263 -0.000752424 + 27 1 0.000310857 -0.000673646 -0.000066451 + 28 6 -0.001541097 -0.001732727 0.000389614 + 29 1 -0.000035162 -0.000987892 -0.000495408 + 30 1 -0.000228435 -0.000054161 0.001118256 + 31 1 0.000184218 0.000262691 -0.000020032 + 32 1 0.000221580 0.000483503 0.000070753 + 33 1 -0.000320537 -0.000238665 -0.000101573 + 34 1 -0.000078659 -0.000081310 0.000180680 + 35 6 -0.001314433 0.001056355 0.005936052 + 36 1 0.000807771 -0.001413346 0.003320145 + 37 6 -0.003719622 0.002084996 -0.002242713 + 38 6 -0.002734700 0.003388033 -0.001213032 + 39 6 0.000851628 0.001059236 -0.000309008 + 40 1 0.000157354 0.000999873 0.000455412 + 41 1 0.000737217 -0.000020454 0.000791930 + 42 1 -0.000080477 0.000146569 0.000203037 + 43 6 0.002039712 -0.002464997 -0.000942779 + 44 1 -0.003864921 0.000453214 0.003038972 + 45 1 -0.000072910 -0.000693376 0.000860413 + 46 1 -0.000007973 -0.000124610 -0.000059207 + 47 6 0.001292995 0.000295269 -0.000468652 + 48 1 0.000028106 0.000141356 0.000100377 + 49 1 -0.000139090 -0.000304909 -0.000279180 + 50 1 0.000111889 0.000318388 0.000147216 + 51 8 0.004035422 -0.001814913 -0.002280007 + 52 6 -0.000132695 0.001888946 0.000757079 + 53 6 -0.001127052 0.000908389 -0.003284077 + 54 6 0.002694661 -0.000127063 -0.001112331 + 55 6 -0.000124407 -0.000370965 0.001418574 + 56 1 -0.000339185 -0.000236679 -0.000650491 + 57 1 0.000541058 -0.000591247 -0.003068599 + 58 1 0.000209451 -0.000196408 -0.000344746 + 59 1 0.000303066 -0.000044907 0.000105603 + 60 1 0.000235269 -0.000088866 0.000161241 + 61 1 -0.000265140 0.000050337 0.000247028 + 62 7 -0.003853160 -0.003677905 -0.005292822 + 63 6 -0.000756776 0.000128923 -0.000599232 + 64 1 -0.000098292 0.000219931 0.000405881 + 65 1 0.000379133 0.000006922 0.000254043 + 66 1 -0.000289253 -0.000354940 0.000170018 + 67 6 0.001433870 0.001520196 0.004855886 + 68 6 0.001413802 0.000703375 0.002109758 + 69 6 0.000389624 0.000968642 0.001600610 + 70 6 0.000118419 -0.000227839 0.000621746 + 71 1 -0.000618966 0.000153287 0.000446035 + 72 6 0.000151361 -0.001101978 0.000564047 + 73 1 0.000646818 0.001160829 -0.000421642 + 74 6 -0.000241856 0.001561933 -0.000346715 + 75 1 -0.000290442 -0.000599612 -0.000634215 + 76 7 0.002029132 -0.003642945 0.001193987 + 77 6 0.002164337 -0.001198261 -0.007850341 + 78 6 -0.000787897 -0.000178157 0.002393690 + 79 6 0.000881130 -0.000824256 0.003127015 + 80 6 -0.000574574 -0.000805969 -0.000382299 + 81 1 -0.000151112 -0.000213323 0.000009722 + 82 6 0.000234681 -0.000300578 0.000627840 + 83 1 0.000272299 -0.000036185 -0.000010144 + 84 1 0.000546193 0.000280781 -0.000690346 + 85 1 0.000808281 0.000104770 0.000316670 + 86 6 -0.002602652 -0.000434945 0.000161367 + 87 8 0.004268482 0.000730111 0.003372562 + 88 6 0.000919281 0.000098678 -0.000075445 + 89 1 -0.000183677 -0.000252130 0.000128069 + 90 1 0.000690268 -0.000154337 0.000208795 + 91 6 -0.000415323 0.001329489 -0.000232162 + 92 1 0.000095161 -0.000074037 0.000064677 + 93 1 0.001070597 -0.000206559 -0.000136413 + 94 1 -0.000465478 -0.000106993 0.000179221 + 95 8 0.001497725 0.000545019 -0.001931288 + 96 6 -0.004395724 0.003100932 0.002150430 + 97 6 -0.002044633 0.001244049 0.001298028 + 98 6 -0.000855064 -0.000149619 0.001408522 + 99 6 -0.000085636 -0.001405718 -0.000135761 + 100 1 0.001559534 -0.000181664 -0.002648902 + 101 6 0.000150089 0.000871398 0.001246847 + 102 1 0.000004544 0.000384998 -0.000499734 + 103 6 -0.001025474 0.000708541 -0.000925996 + 104 6 0.000394299 -0.000015244 -0.000062254 + 105 1 -0.000100825 -0.000097179 -0.000048636 + 106 6 0.000348419 0.000434041 -0.000000918 + 107 1 0.001474856 0.000785094 0.000383697 + 108 6 -0.000070776 0.000264540 0.000389679 + 109 6 0.000484346 0.000025052 0.000396205 + 110 1 -0.000086409 0.000080521 -0.000204204 + 111 1 -0.000112671 0.000109655 -0.000169239 + 112 1 -0.000011272 -0.000019138 -0.000032060 + 113 6 0.006765900 0.000528953 0.000038781 + 114 1 0.000674283 0.000685972 0.000166109 + 115 16 -0.003164792 0.000054938 -0.000223531 + 116 6 -0.010193309 0.003744098 0.005529722 + 117 1 -0.002000242 0.000847549 -0.003126208 + 118 8 0.002187298 0.001014738 0.008864059 + 119 6 -0.003051986 -0.023333282 -0.021431120 + 120 1 0.001094552 0.008281612 -0.001504323 + 121 6 0.007510289 0.023916832 0.006003616 + 122 6 0.000409275 0.000210463 -0.000413493 + 123 1 -0.000927448 -0.000082900 -0.000103864 + 124 1 0.001531062 -0.001420523 -0.000697164 + 125 1 0.000126446 0.000716958 0.001082309 + 126 6 -0.009281833 -0.009664234 -0.007451489 + 127 1 0.004053453 -0.000492187 -0.001046976 + 128 1 -0.020500072 -0.012395021 -0.011610184 + 129 1 0.001222350 0.001952690 -0.000810607 + 130 1 -0.004691463 0.001194227 -0.001997726 + 131 6 0.001134807 -0.000882121 0.000188048 + 132 6 -0.000109781 -0.000848002 -0.000161444 + 133 1 -0.005588558 0.001802713 0.000192579 + 134 1 -0.000035811 0.000091491 -0.000036271 + 135 6 0.000012855 -0.000697604 0.000091942 + 136 6 0.000866058 0.000335770 -0.000306769 + 137 1 -0.000195042 0.000108753 -0.000132938 + 138 1 0.000138114 -0.000044739 -0.000042110 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023916832 RMS 0.003426595 + Leave Link 716 at Thu Oct 7 08:11:14 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.032953090 RMS 0.004201930 + Search for a local minimum. + Step number 20 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .40973D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 20 17 + ITU= 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.70102. + Iteration 1 RMS(Cart)= 0.21537644 RMS(Int)= 0.00398825 + Iteration 2 RMS(Cart)= 0.04809093 RMS(Int)= 0.00015177 + Iteration 3 RMS(Cart)= 0.00044144 RMS(Int)= 0.00003149 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003149 + Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000275 + Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000305 + Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000334 + ITry= 1 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.64376 -0.00287 -0.00415 0.00000 -0.00415 2.63960 + R2 2.64292 -0.00034 -0.00302 0.00000 -0.00302 2.63989 + R3 2.05717 -0.00006 0.00029 0.00000 0.00029 2.05745 + R4 2.63559 -0.00142 -0.00135 0.00000 -0.00135 2.63424 + R5 2.05588 0.00005 0.00022 0.00000 0.00022 2.05610 + R6 2.63854 0.00230 0.00234 0.00000 0.00234 2.64088 + R7 2.60718 -0.00222 -0.00633 0.00000 -0.00634 2.60084 + R8 2.63759 0.00097 -0.00443 0.00000 -0.00443 2.63316 + R9 2.84481 0.00361 0.00697 0.00000 0.00698 2.85178 + R10 2.63470 0.00082 0.00369 0.00000 0.00369 2.63839 + R11 2.05159 0.00088 -0.00246 0.00000 -0.00246 2.04912 + R12 2.05884 -0.00082 0.00000 0.00000 0.00000 2.05884 + R13 2.72589 0.00082 0.00020 0.00000 0.00020 2.72609 + R14 2.07269 -0.00004 -0.00323 0.00000 -0.00323 2.06946 + R15 2.06155 0.00039 -0.00165 0.00000 -0.00165 2.05990 + R16 2.88456 0.00337 -0.00619 0.00000 -0.00619 2.87837 + R17 5.13052 -0.00083 0.00917 0.00000 0.00927 5.13979 + R18 3.96841 -0.00163 0.00000 0.00000 0.00000 3.96841 + R19 4.95765 0.00918 0.03382 0.00000 0.03399 4.99164 + R20 3.96843 0.02003 0.00000 0.00000 0.00000 3.96842 + R21 2.56774 -0.00524 0.00002 0.00000 0.00002 2.56777 + R22 2.58222 -0.00973 -0.01373 0.00000 -0.01373 2.56849 + R23 3.20101 0.00069 -0.00107 0.00000 -0.00107 3.19994 + R24 1.91341 0.00168 -0.00364 0.00000 -0.00364 1.90977 + R25 2.76255 -0.00860 -0.01934 0.00000 -0.01934 2.74321 + R26 1.91550 0.00276 -0.00023 0.00000 -0.00023 1.91527 + R27 2.77768 -0.00586 -0.00181 0.00000 -0.00181 2.77587 + R28 2.91330 0.00037 -0.00389 0.00000 -0.00387 2.90943 + R29 2.06181 0.00045 -0.00035 0.00000 -0.00035 2.06146 + R30 2.95190 -0.01476 -0.02870 0.00000 -0.02869 2.92321 + R31 2.88003 0.00033 0.00268 0.00000 0.00267 2.88270 + R32 2.08505 -0.00139 -0.00281 0.00000 -0.00281 2.08224 + R33 2.07451 -0.00010 0.00040 0.00000 0.00040 2.07490 + R34 2.87983 0.00064 0.00249 0.00000 0.00246 2.88229 + R35 2.07269 0.00057 0.00009 0.00000 0.00009 2.07278 + R36 2.07054 -0.00083 0.00119 0.00000 0.00119 2.07172 + R37 2.91528 -0.00116 -0.00624 0.00000 -0.00623 2.90905 + R38 2.87169 0.00628 0.01486 0.00000 0.01485 2.88653 + R39 2.07430 0.00015 -0.00005 0.00000 -0.00005 2.07425 + R40 2.08031 0.00024 -0.00008 0.00000 -0.00008 2.08023 + R41 2.07424 0.00010 -0.00013 0.00000 -0.00013 2.07411 + R42 2.08119 0.00019 0.00012 0.00000 0.00012 2.08131 + R43 2.06345 -0.00351 -0.00053 0.00000 -0.00053 2.06292 + R44 2.89833 0.00404 0.00118 0.00000 0.00118 2.89952 + R45 2.96001 0.00046 -0.00844 0.00000 -0.00844 2.95157 + R46 2.34186 -0.00133 0.00238 0.00000 0.00238 2.34424 + R47 2.54136 0.00134 -0.00232 0.00000 -0.00232 2.53904 + R48 2.90383 0.00023 -0.00159 0.00000 -0.00159 2.90224 + R49 2.89087 0.00362 0.01480 0.00000 0.01480 2.90567 + R50 2.90642 0.00025 0.00217 0.00000 0.00217 2.90859 + R51 2.07318 -0.00106 -0.00096 0.00000 -0.00096 2.07223 + R52 2.07376 -0.00077 0.00014 0.00000 0.00014 2.07389 + R53 2.07297 0.00006 0.00014 0.00000 0.00014 2.07311 + R54 2.06199 0.00488 0.01800 0.00000 0.01800 2.07999 + R55 2.06727 0.00051 0.00020 0.00000 0.00020 2.06747 + R56 2.07455 -0.00006 -0.00016 0.00000 -0.00016 2.07439 + R57 2.07443 -0.00001 -0.00016 0.00000 -0.00016 2.07427 + R58 2.07291 -0.00013 -0.00005 0.00000 -0.00005 2.07286 + R59 2.07370 0.00025 0.00014 0.00000 0.00014 2.07384 + R60 3.13794 0.00174 -0.01729 0.00000 -0.01729 3.12065 + R61 2.94344 0.00018 -0.00248 0.00000 -0.00246 2.94098 + R62 2.84625 -0.01012 -0.01431 0.00000 -0.01429 2.83196 + R63 2.89696 -0.00058 -0.00226 0.00000 -0.00226 2.89470 + R64 2.89079 -0.00085 0.00011 0.00000 0.00011 2.89090 + R65 2.87896 -0.00037 0.00296 0.00000 0.00294 2.88190 + R66 2.07624 -0.00038 0.00060 0.00000 0.00060 2.07684 + R67 2.06494 -0.00158 -0.00043 0.00000 -0.00043 2.06451 + R68 2.78491 0.00340 -0.00023 0.00000 -0.00024 2.78467 + R69 2.88261 0.00190 0.00388 0.00000 0.00387 2.88648 + R70 2.07496 0.00027 0.00012 0.00000 0.00012 2.07508 + R71 2.06761 -0.00015 -0.00014 0.00000 -0.00014 2.06747 + R72 2.07003 -0.00010 0.00007 0.00000 0.00007 2.07010 + R73 2.07184 0.00024 0.00017 0.00000 0.00017 2.07200 + R74 2.06701 0.00033 -0.00257 0.00000 -0.00257 2.06444 + R75 2.07051 -0.00004 0.00079 0.00000 0.00079 2.07131 + R76 2.07223 -0.00047 -0.00032 0.00000 -0.00032 2.07191 + R77 2.60533 0.00003 -0.00393 0.00000 -0.00393 2.60139 + R78 2.68621 0.00058 0.00367 0.00000 0.00367 2.68988 + R79 2.67929 0.00328 0.00092 0.00000 0.00092 2.68021 + R80 2.05465 -0.00063 0.00006 0.00000 0.00006 2.05471 + R81 2.59401 0.00017 0.00138 0.00000 0.00138 2.59540 + R82 2.05238 0.00107 0.00002 0.00000 0.00002 2.05240 + R83 2.69956 0.00256 0.00210 0.00000 0.00210 2.70165 + R84 2.68517 0.00006 -0.00164 0.00000 -0.00164 2.68353 + R85 2.68600 -0.00224 -0.00071 0.00000 -0.00071 2.68529 + R86 2.05716 0.00002 0.00117 0.00000 0.00117 2.05833 + R87 2.67691 0.00247 0.00367 0.00000 0.00367 2.68058 + R88 2.61890 -0.00973 -0.00944 0.00000 -0.00943 2.60946 + R89 2.65068 -0.00226 -0.00028 0.00000 -0.00027 2.65041 + R90 2.78080 -0.00407 -0.00413 0.00000 -0.00413 2.77666 + R91 2.64507 -0.00895 -0.00693 0.00000 -0.00693 2.63814 + R92 2.79959 -0.00284 -0.00728 0.00000 -0.00728 2.79231 + R93 2.59032 0.00492 0.00397 0.00000 0.00396 2.59428 + R94 2.82242 0.00034 -0.00025 0.00000 -0.00025 2.82217 + R95 2.69355 0.00202 0.00184 0.00000 0.00183 2.69538 + R96 2.77187 -0.00403 -0.00369 0.00000 -0.00369 2.76818 + R97 2.04744 -0.00001 0.00019 0.00000 0.00019 2.04763 + R98 2.06980 -0.00009 0.00004 0.00000 0.00004 2.06985 + R99 2.07073 -0.00052 0.00075 0.00000 0.00075 2.07147 + R100 2.07107 0.00081 -0.00051 0.00000 -0.00051 2.07056 + R101 2.55562 -0.00048 -0.00194 0.00000 -0.00194 2.55368 + R102 2.30531 0.00158 0.00051 0.00000 0.00051 2.30582 + R103 2.72888 -0.00138 -0.00294 0.00000 -0.00294 2.72594 + R104 2.07407 0.00004 0.00047 0.00000 0.00047 2.07453 + R105 2.07083 0.00026 0.00086 0.00000 0.00086 2.07170 + R106 2.85858 -0.00073 -0.00055 0.00000 -0.00055 2.85803 + R107 2.07289 -0.00001 0.00023 0.00000 0.00023 2.07313 + R108 2.07066 0.00097 -0.00027 0.00000 -0.00027 2.07040 + R109 2.07191 0.00033 0.00044 0.00000 0.00044 2.07236 + R110 2.61066 -0.00213 -0.00178 0.00000 -0.00179 2.60887 + R111 2.68795 0.00120 0.00019 0.00000 0.00019 2.68814 + R112 2.68315 -0.00149 -0.00816 0.00000 -0.00816 2.67500 + R113 2.04474 0.00296 0.00599 0.00000 0.00599 2.05074 + R114 2.59461 0.00070 0.00251 0.00000 0.00251 2.59712 + R115 2.05594 0.00024 -0.00018 0.00000 -0.00018 2.05576 + R116 2.68755 -0.00133 -0.00379 0.00000 -0.00379 2.68376 + R117 2.70547 0.00020 -0.00129 0.00000 -0.00129 2.70418 + R118 2.68179 0.00135 0.00277 0.00000 0.00278 2.68456 + R119 2.05846 0.00004 -0.00004 0.00000 -0.00004 2.05841 + R120 2.59965 -0.00034 0.00024 0.00000 0.00024 2.59990 + R121 2.04808 0.00074 0.00472 0.00000 0.00472 2.05280 + R122 2.68500 -0.00009 -0.00136 0.00000 -0.00136 2.68364 + R123 2.67698 0.00055 0.00068 0.00000 0.00068 2.67765 + R124 2.05719 -0.00010 -0.00045 0.00000 -0.00045 2.05674 + R125 2.60090 0.00065 0.00220 0.00000 0.00221 2.60311 + R126 2.05873 -0.00005 -0.00009 0.00000 -0.00009 2.05864 + R127 2.05754 -0.00001 -0.00008 0.00000 -0.00008 2.05746 + R128 2.07019 -0.00038 -0.00109 0.00000 -0.00109 2.06910 + R129 2.08208 -0.00044 0.00435 0.00000 0.00435 2.08644 + R130 2.66805 -0.01063 0.00645 0.00000 0.00645 2.67450 + R131 3.02356 -0.01369 0.00000 0.00000 0.00000 3.02356 + R132 1.86917 0.00019 -0.00207 0.00000 -0.00207 1.86711 + R133 2.04211 0.00681 -0.01042 0.00000 -0.01042 2.03169 + R134 2.86669 -0.00413 -0.01124 0.00000 -0.01130 2.85540 + R135 2.85303 -0.00010 -0.00408 0.00000 -0.00408 2.84894 + R136 2.86963 0.00087 -0.01562 0.00000 -0.01562 2.85401 + R137 2.06808 0.00020 0.00094 0.00000 0.00094 2.06902 + R138 2.07628 -0.00006 -0.00282 0.00000 -0.00282 2.07346 + R139 2.06353 0.00022 -0.00056 0.00000 -0.00056 2.06297 + R140 2.08012 -0.00350 0.00584 0.00000 0.00584 2.08596 + R141 2.07171 -0.00738 -0.00809 0.00000 -0.00812 2.06359 + R142 2.06744 0.00037 -0.00525 0.00000 -0.00525 2.06220 + R143 2.59876 0.00099 0.00317 0.00000 0.00317 2.60193 + R144 2.04282 0.00586 0.00968 0.00000 0.00968 2.05250 + R145 2.05677 -0.00003 -0.00118 0.00000 -0.00118 2.05559 + R146 2.67452 0.00131 0.00005 0.00000 0.00005 2.67457 + R147 2.60310 -0.00002 -0.00180 0.00000 -0.00180 2.60130 + R148 2.05910 -0.00022 -0.00026 0.00000 -0.00026 2.05884 + R149 2.05688 0.00006 0.00019 0.00000 0.00019 2.05708 + A1 2.09834 0.00062 -0.00249 0.00000 -0.00249 2.09586 + A2 2.08699 -0.00052 0.00105 0.00000 0.00105 2.08804 + A3 2.09775 -0.00011 0.00144 0.00000 0.00144 2.09919 + A4 2.07994 -0.00077 -0.00120 0.00000 -0.00120 2.07873 + A5 2.12458 0.00006 -0.00061 0.00000 -0.00061 2.12396 + A6 2.07867 0.00070 0.00181 0.00000 0.00181 2.08048 + A7 2.11404 0.00162 0.00650 0.00000 0.00650 2.12054 + A8 2.10267 -0.00137 -0.00850 0.00000 -0.00850 2.09417 + A9 2.06634 -0.00026 0.00192 0.00000 0.00193 2.06827 + A10 2.07917 -0.00109 -0.00712 0.00000 -0.00713 2.07204 + A11 2.06385 -0.00111 -0.00052 0.00000 -0.00050 2.06335 + A12 2.13549 0.00225 0.00807 0.00000 0.00806 2.14355 + A13 2.10306 -0.00180 0.00133 0.00000 0.00133 2.10439 + A14 2.07300 0.00178 -0.00115 0.00000 -0.00115 2.07185 + A15 2.10713 0.00001 -0.00018 0.00000 -0.00018 2.10694 + A16 2.09162 0.00140 0.00298 0.00000 0.00298 2.09461 + A17 2.09999 -0.00071 -0.00313 0.00000 -0.00313 2.09686 + A18 2.09155 -0.00069 0.00015 0.00000 0.00015 2.09170 + A19 1.93701 0.00021 -0.01074 0.00000 -0.01077 1.92625 + A20 1.87254 0.00182 -0.00073 0.00000 -0.00074 1.87179 + A21 1.84597 0.00042 0.00286 0.00000 0.00286 1.84883 + A22 1.97674 -0.00241 0.00630 0.00000 0.00632 1.98307 + A23 1.89774 -0.00083 -0.00180 0.00000 -0.00179 1.89595 + A24 1.90705 -0.00017 -0.00283 0.00000 -0.00283 1.90422 + A25 1.96004 0.00125 -0.00383 0.00000 -0.00383 1.95621 + A26 1.04365 -0.00426 -0.00854 0.00000 -0.00860 1.03506 + A27 1.99917 -0.01415 -0.00446 0.00000 -0.00445 1.99472 + A28 2.12514 0.01167 0.00987 0.00000 0.00988 2.13502 + A29 2.15881 0.00237 -0.00564 0.00000 -0.00563 2.15318 + A30 2.05130 -0.00483 0.00211 0.00000 0.00211 2.05341 + A31 2.15755 0.01404 -0.00255 0.00000 -0.00255 2.15500 + A32 2.04555 -0.00743 0.00120 0.00000 0.00120 2.04675 + A33 2.01975 -0.00812 -0.02541 0.00000 -0.02544 1.99430 + A34 2.16067 0.00936 0.04296 0.00000 0.04292 2.20360 + A35 1.98969 0.00258 -0.02063 0.00000 -0.02066 1.96903 + A36 1.84222 0.01736 0.03008 0.00000 0.03003 1.87224 + A37 1.85458 0.00218 0.00629 0.00000 0.00630 1.86088 + A38 1.98119 -0.02389 -0.04267 0.00000 -0.04268 1.93852 + A39 1.91915 -0.00371 -0.01183 0.00000 -0.01178 1.90737 + A40 1.95036 0.00224 0.00649 0.00000 0.00644 1.95680 + A41 1.91279 0.00608 0.01200 0.00000 0.01199 1.92478 + A42 1.99598 -0.00040 -0.00658 0.00000 -0.00655 1.98943 + A43 1.88908 0.00157 0.00533 0.00000 0.00536 1.89444 + A44 1.88644 -0.00132 -0.00020 0.00000 -0.00023 1.88621 + A45 1.89374 -0.00281 -0.00619 0.00000 -0.00621 1.88752 + A46 1.93532 0.00309 0.00873 0.00000 0.00873 1.94405 + A47 1.85787 -0.00012 -0.00074 0.00000 -0.00074 1.85713 + A48 1.93587 0.00188 0.00639 0.00000 0.00638 1.94225 + A49 1.89913 -0.00123 -0.00148 0.00000 -0.00147 1.89766 + A50 1.98176 -0.00092 -0.00626 0.00000 -0.00626 1.97550 + A51 1.85137 -0.00012 -0.00091 0.00000 -0.00091 1.85046 + A52 1.88225 -0.00013 0.00215 0.00000 0.00215 1.88440 + A53 1.90888 0.00059 0.00042 0.00000 0.00042 1.90931 + A54 1.92511 -0.00529 -0.00772 0.00000 -0.00773 1.91738 + A55 1.90925 0.00151 0.00075 0.00000 0.00076 1.91001 + A56 1.91806 0.00157 0.00415 0.00000 0.00414 1.92220 + A57 1.93694 0.00076 0.00139 0.00000 0.00138 1.93832 + A58 1.91037 0.00267 0.00331 0.00000 0.00333 1.91370 + A59 1.86316 -0.00103 -0.00156 0.00000 -0.00156 1.86160 + A60 1.91700 0.00068 0.00222 0.00000 0.00225 1.91925 + A61 1.91404 -0.00055 -0.00246 0.00000 -0.00245 1.91159 + A62 1.92162 -0.00007 0.00134 0.00000 0.00132 1.92294 + A63 1.93605 0.00058 0.00035 0.00000 0.00034 1.93639 + A64 1.91226 -0.00072 -0.00224 0.00000 -0.00224 1.91001 + A65 1.86225 0.00006 0.00074 0.00000 0.00074 1.86299 + A66 1.84968 0.00824 0.01976 0.00000 0.01976 1.86944 + A67 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Converged? + Maximum Force 0.032953 0.000450 NO + RMS Force 0.004097 0.000300 NO + Maximum Displacement 1.253813 0.001800 NO + RMS Displacement 0.261710 0.001200 NO + Predicted change in Energy=-1.817142D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 08:11:19 2021, MaxMem= 4294967296 cpu: 67.9 elap: 5.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 1.30D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.741988 -2.169852 -2.098780 + 2 6 0 -5.360626 -1.314693 -3.135297 + 3 6 0 -4.088505 -0.745217 -3.111093 + 4 6 0 -3.192333 -1.004089 -2.070490 + 5 6 0 -3.594224 -1.844494 -1.034252 + 6 6 0 -4.863471 -2.426074 -1.043276 + 7 1 0 -6.731604 -2.623599 -2.111721 + 8 1 0 -6.032397 -1.078531 -3.957966 + 9 1 0 -2.900999 -2.040212 -0.223730 + 10 1 0 -5.163916 -3.084653 -0.229029 + 11 8 0 -3.700207 0.113827 -4.113831 + 12 6 0 -3.078659 1.289577 -3.554952 + 13 1 0 -3.790240 1.727645 -2.847124 + 14 1 0 -2.944465 1.981126 -4.386796 + 15 17 0 -0.626779 3.388872 -3.462774 + 16 6 0 0.545455 2.817654 0.877787 + 17 7 0 -0.751996 2.919349 0.487111 + 18 1 0 -0.933881 3.168626 -0.475232 + 19 7 0 1.436007 2.769130 -0.147858 + 20 1 0 1.021318 2.884958 -1.065372 + 21 6 0 2.840711 3.196014 -0.099614 + 22 6 0 3.012774 4.320060 -1.137542 + 23 1 0 3.010103 3.599373 0.899695 + 24 6 0 5.222771 2.414252 -0.764803 + 25 6 0 4.464791 4.712844 -1.391309 + 26 1 0 2.575913 3.985420 -2.092161 + 27 1 0 2.416590 5.181474 -0.808732 + 28 6 0 5.261252 3.490794 -1.844591 + 29 1 0 5.755726 1.510447 -1.084520 + 30 1 0 5.755936 2.783188 0.119228 + 31 1 0 4.501199 5.509351 -2.145681 + 32 1 0 4.911353 5.126261 -0.474003 + 33 1 0 6.303883 3.759071 -2.058151 + 34 1 0 4.834853 3.102917 -2.783086 + 35 6 0 -1.864062 3.000021 1.416667 + 36 1 0 -1.491776 3.483866 2.321652 + 37 6 0 -2.341014 1.579288 1.745737 + 38 6 0 -3.001427 3.904512 0.844097 + 39 6 0 -4.157192 3.927929 1.855205 + 40 1 0 -4.614149 2.938258 1.974441 + 41 1 0 -3.818857 4.272651 2.840652 + 42 1 0 -4.938698 4.616145 1.510082 + 43 6 0 -3.517835 3.406402 -0.515857 + 44 1 0 -2.750227 3.466111 -1.302441 + 45 1 0 -3.866615 2.371042 -0.458023 + 46 1 0 -4.352156 4.039765 -0.844107 + 47 6 0 -2.445043 5.331977 0.696463 + 48 1 0 -2.069421 5.712256 1.655187 + 49 1 0 -1.624934 5.381992 -0.030260 + 50 1 0 -3.236738 6.007558 0.348392 + 51 8 0 -2.521507 0.763382 0.828891 + 52 6 0 -3.176654 -0.071315 3.386587 + 53 6 0 -2.299450 2.084380 4.212618 + 54 6 0 -3.179683 -0.013305 4.941801 + 55 6 0 -2.142383 1.043577 5.316156 + 56 1 0 -3.137760 2.763601 4.421733 + 57 1 0 -1.390112 2.666773 4.046915 + 58 1 0 -4.173852 0.302834 5.284549 + 59 1 0 -2.975771 -0.998517 5.371618 + 60 1 0 -2.307056 1.469501 6.311887 + 61 1 0 -1.128945 0.625605 5.294734 + 62 7 0 -2.599377 1.263799 3.025966 + 63 6 0 -4.608725 -0.168664 2.851672 + 64 1 0 -4.621660 -0.242229 1.761773 + 65 1 0 -5.117936 -1.041638 3.275971 + 66 1 0 -5.167657 0.723164 3.158825 + 67 6 0 -2.277646 -1.205122 2.890058 + 68 6 0 -2.820551 -2.397672 2.468036 + 69 6 0 -0.861468 -1.061746 2.885436 + 70 6 0 -2.011188 -3.457561 1.985172 + 71 1 0 -3.897878 -2.544208 2.456688 + 72 6 0 -0.044852 -2.080117 2.458406 + 73 1 0 -0.409938 -0.119279 3.181160 + 74 6 0 -0.590093 -3.301505 1.978661 + 75 1 0 1.035601 -1.942202 2.457420 + 76 7 0 3.858007 1.057348 0.753638 + 77 6 0 3.659433 -0.298703 0.584841 + 78 6 0 4.372734 1.299792 2.035583 + 79 6 0 4.023673 -0.928433 1.776354 + 80 6 0 4.454269 0.089340 2.678107 + 81 1 0 4.817718 -0.070984 3.686224 + 82 6 0 4.745133 2.634881 2.591622 + 83 1 0 5.255020 2.476489 3.547992 + 84 1 0 5.427566 3.198883 1.945255 + 85 1 0 3.861587 3.254467 2.781375 + 86 6 0 4.148787 -2.361514 2.052828 + 87 8 0 4.070339 -3.116153 0.934565 + 88 6 0 4.209117 -4.545496 1.070738 + 89 1 0 5.243619 -4.770190 1.361374 + 90 1 0 3.553443 -4.896505 1.876187 + 91 6 0 3.857480 -5.145384 -0.272336 + 92 1 0 3.964265 -6.236637 -0.236451 + 93 1 0 2.827517 -4.899098 -0.553177 + 94 1 0 4.520321 -4.755435 -1.054134 + 95 8 0 4.355569 -2.836816 3.157447 + 96 6 0 3.097132 -0.919077 -0.632674 + 97 6 0 1.844086 -1.495723 -0.575384 + 98 6 0 3.876814 -1.076466 -1.812011 + 99 6 0 1.342900 -2.281830 -1.640572 + 100 1 0 1.227049 -1.364885 0.307686 + 101 6 0 3.405443 -1.806563 -2.876701 + 102 1 0 4.872818 -0.641036 -1.854685 + 103 6 0 0.089522 -2.943986 -1.553867 + 104 6 0 2.135063 -2.440004 -2.821755 + 105 1 0 4.015756 -1.925995 -3.770992 + 106 6 0 -0.367868 -3.715380 -2.597222 + 107 1 0 -0.495326 -2.837757 -0.644634 + 108 6 0 1.629652 -3.233991 -3.885190 + 109 6 0 0.405138 -3.855494 -3.776454 + 110 1 0 -1.329830 -4.218438 -2.518950 + 111 1 0 2.229855 -3.350216 -4.786858 + 112 1 0 0.028726 -4.463838 -4.597205 + 113 6 0 3.792898 2.006408 -0.366196 + 114 1 0 3.347173 1.447803 -1.195741 + 115 16 0 0.995717 2.723487 2.507444 + 116 6 0 -1.789064 -0.460964 -2.185519 + 117 1 0 -1.269155 -1.172079 -2.851127 + 118 8 0 -1.040280 -0.454190 -0.984562 + 119 6 0 -1.769089 1.002475 -2.832009 + 120 1 0 -1.730746 1.582586 -1.927635 + 121 6 0 -0.528113 1.298827 -3.641520 + 122 6 0 -0.590450 0.938834 -5.104178 + 123 1 0 -0.144783 1.727601 -5.718989 + 124 1 0 0.028152 0.043706 -5.245528 + 125 1 0 -1.600510 0.723795 -5.458144 + 126 6 0 0.863421 1.246001 -3.056906 + 127 1 0 1.553600 0.664405 -3.692415 + 128 1 0 1.118880 2.307192 -3.023865 + 129 1 0 0.880581 0.790769 -2.065274 + 130 1 0 -1.580213 0.009709 -0.299380 + 131 6 0 0.211821 -4.350346 1.459995 + 132 6 0 -0.364175 -5.494172 0.954326 + 133 1 0 1.290410 -4.223190 1.447174 + 134 1 0 0.260128 -6.285447 0.545210 + 135 6 0 -2.575918 -4.651923 1.464437 + 136 6 0 -1.771352 -5.645807 0.954780 + 137 1 0 -3.659721 -4.763030 1.460529 + 138 1 0 -2.215747 -6.551895 0.546765 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376855 0.0338231 0.0305617 + Leave Link 202 at Thu Oct 7 08:11:19 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13212.2736413647 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3980931391 Hartrees. + Nuclear repulsion after empirical dispersion term = 13211.8755482256 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7540 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.85D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 669 + GePol: Fraction of low-weight points (<1% of avg) = 8.87% + GePol: Cavity surface area = 915.630 Ang**2 + GePol: Cavity volume = 1295.035 Ang**3 + Leave Link 301 at Thu Oct 7 08:11:20 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.51D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1237 1222 1229 1233 1237 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 08:11:33 2021, MaxMem= 4294967296 cpu: 207.2 elap: 13.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 08:11:34 2021, MaxMem= 4294967296 cpu: 9.6 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999805 -0.018178 0.006801 0.003525 Ang= -2.26 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998899 0.044424 -0.012607 -0.008249 Ang= 5.38 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 2.99D-01 + Max alpha theta= 6.381 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 08:11:48 2021, MaxMem= 4294967296 cpu: 199.1 elap: 13.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 170554800. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 3755. + Iteration 1 A*A^-1 deviation from orthogonality is 5.31D-15 for 1858 320. + Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 3755. + Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 7529 7073. + E= -3705.18948525515 + DIIS: error= 7.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.18948525515 IErMin= 1 ErrMin= 7.13D-04 + ErrMax= 7.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 8.29D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.13D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 79.055 Goal= None Shift= 0.000 + RMSDP=1.36D-04 MaxDP=1.18D-02 OVMax= 3.97D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.36D-04 CP: 1.00D+00 + E= -3705.19014440578 Delta-E= -0.000659150632 Rises=F Damp=F + DIIS: error= 1.95D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19014440578 IErMin= 2 ErrMin= 1.95D-04 + ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 8.29D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 + Coeff-Com: 0.108D+00 0.892D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.107D+00 0.893D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.80D-05 MaxDP=2.89D-03 DE=-6.59D-04 OVMax= 2.55D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.79D-05 CP: 1.00D+00 9.92D-01 + E= -3705.19008648511 Delta-E= 0.000057920664 Rises=F Damp=F + DIIS: error= 3.24D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.19014440578 IErMin= 2 ErrMin= 1.95D-04 + ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 7.17D-05 + IDIUse=3 WtCom= 3.57D-01 WtEn= 6.43D-01 + Coeff-Com: -0.472D-02 0.591D+00 0.414D+00 + Coeff-En: 0.000D+00 0.632D+00 0.368D+00 + Coeff: -0.169D-02 0.617D+00 0.385D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=9.47D-06 MaxDP=1.73D-03 DE= 5.79D-05 OVMax= 1.65D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.18D-06 CP: 1.00D+00 1.01D+00 5.16D-01 + E= -3705.19020556813 Delta-E= -0.000119083019 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19020556813 IErMin= 4 ErrMin= 2.81D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 7.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.550D-02 0.307D+00 0.188D+00 0.510D+00 + Coeff: -0.550D-02 0.307D+00 0.188D+00 0.510D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=2.65D-04 DE=-1.19D-04 OVMax= 2.20D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.11D-06 CP: 1.00D+00 1.01D+00 4.74D-01 7.09D-01 + E= -3705.19020722438 Delta-E= -0.000001656248 Rises=F Damp=F + DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19020722438 IErMin= 5 ErrMin= 1.61D-05 + ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 2.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-02 0.135D+00 0.761D-01 0.325D+00 0.467D+00 + Coeff: -0.292D-02 0.135D+00 0.761D-01 0.325D+00 0.467D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=5.45D-07 MaxDP=1.10D-04 DE=-1.66D-06 OVMax= 1.03D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.02D-07 CP: 1.00D+00 1.01D+00 4.70D-01 7.13D-01 6.77D-01 + E= -3705.19020745288 Delta-E= -0.000000228501 Rises=F Damp=F + DIIS: error= 2.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19020745288 IErMin= 6 ErrMin= 2.49D-06 + ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 2.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.792D-03 0.300D-01 0.146D-01 0.102D+00 0.242D+00 0.612D+00 + Coeff: -0.792D-03 0.300D-01 0.146D-01 0.102D+00 0.242D+00 0.612D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=1.75D-07 MaxDP=1.80D-05 DE=-2.29D-07 OVMax= 2.52D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.40D-07 CP: 1.00D+00 1.01D+00 4.68D-01 7.26D-01 7.08D-01 + CP: 7.84D-01 + E= -3705.19020746601 Delta-E= -0.000000013129 Rises=F Damp=F + DIIS: error= 7.85D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19020746601 IErMin= 7 ErrMin= 7.85D-07 + ErrMax= 7.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 1.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.896D-04-0.793D-04-0.141D-02 0.180D-01 0.833D-01 0.367D+00 + Coeff-Com: 0.534D+00 + Coeff: -0.896D-04-0.793D-04-0.141D-02 0.180D-01 0.833D-01 0.367D+00 + Coeff: 0.534D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=7.38D-08 MaxDP=7.68D-06 DE=-1.31D-08 OVMax= 1.35D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.67D-08 CP: 1.00D+00 1.01D+00 4.70D-01 7.27D-01 7.11D-01 + CP: 8.34D-01 6.48D-01 + E= -3705.19020746954 Delta-E= -0.000000003529 Rises=F Damp=F + DIIS: error= 2.72D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19020746954 IErMin= 8 ErrMin= 2.72D-07 + ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 3.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-04-0.291D-02-0.219D-02 0.767D-03 0.263D-01 0.158D+00 + Coeff-Com: 0.317D+00 0.503D+00 + Coeff: 0.207D-04-0.291D-02-0.219D-02 0.767D-03 0.263D-01 0.158D+00 + Coeff: 0.317D+00 0.503D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=2.40D-08 MaxDP=2.33D-06 DE=-3.53D-09 OVMax= 5.20D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-08 CP: 1.00D+00 1.01D+00 4.70D-01 7.28D-01 7.15D-01 + CP: 8.31D-01 6.81D-01 6.01D-01 + E= -3705.19020746959 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 7.76D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19020746959 IErMin= 9 ErrMin= 7.76D-08 + ErrMax= 7.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 3.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-04-0.158D-02-0.106D-02-0.117D-02 0.713D-02 0.536D-01 + Coeff-Com: 0.126D+00 0.275D+00 0.542D+00 + Coeff: 0.190D-04-0.158D-02-0.106D-02-0.117D-02 0.713D-02 0.536D-01 + Coeff: 0.126D+00 0.275D+00 0.542D+00 + Gap= 0.146 Goal= None Shift= 0.000 + RMSDP=6.61D-09 MaxDP=6.53D-07 DE=-5.46D-11 OVMax= 1.34D-06 + + Error on total polarization charges = 0.01454 + SCF Done: E(RB3LYP) = -3705.19020747 A.U. after 9 cycles + NFock= 9 Conv=0.66D-08 -V/T= 2.0041 + KE= 3.689891239052D+03 PE=-3.508576715994D+04 EE= 1.447881016520D+04 + Leave Link 502 at Thu Oct 7 08:30:44 2021, MaxMem= 4294967296 cpu: 17537.6 elap: 1136.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 241 + Leave Link 701 at Thu Oct 7 08:31:15 2021, MaxMem= 4294967296 cpu: 467.4 elap: 30.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 08:31:16 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 08:35:19 2021, MaxMem= 4294967296 cpu: 3823.0 elap: 243.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.32821921D+00 1.94439913D+00-1.16154626D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000406087 0.000510264 0.000544221 + 2 6 -0.000401196 -0.000449699 -0.000090030 + 3 6 0.000394484 -0.001134329 0.001897731 + 4 6 0.000012593 0.000795413 -0.002782548 + 5 6 -0.000411583 -0.000833325 -0.001446773 + 6 6 -0.000415177 0.000121598 -0.000486861 + 7 1 -0.000081515 0.000165735 0.000008686 + 8 1 -0.000179417 0.000048986 -0.000032639 + 9 1 0.000071349 0.000087849 -0.001271133 + 10 1 -0.000239722 0.000579883 0.000600064 + 11 8 0.000388877 0.001361884 -0.001005381 + 12 6 0.004473273 0.001434772 0.002822178 + 13 1 0.001001610 0.001357439 0.000340270 + 14 1 0.001238108 0.000587134 0.000545101 + 15 17 0.020250152 0.000373948 0.016154135 + 16 6 -0.000515230 -0.000421578 -0.000961124 + 17 7 -0.001771456 0.004028816 -0.003919577 + 18 1 -0.000562029 -0.002379098 0.003527743 + 19 7 0.001556025 0.003612282 -0.000556542 + 20 1 -0.000261183 -0.002028719 0.001513030 + 21 6 0.000945047 -0.000622608 -0.001304689 + 22 6 0.001231207 -0.000489392 0.000484673 + 23 1 -0.001214835 0.000335391 -0.001044466 + 24 6 -0.000050132 0.000256095 0.000148883 + 25 6 -0.000108549 -0.000417637 0.000029910 + 26 1 -0.000038791 0.000177091 -0.000012560 + 27 1 -0.000140525 -0.000241064 0.000030378 + 28 6 -0.000102855 0.000359135 -0.000004935 + 29 1 0.000012632 -0.000547269 0.000128095 + 30 1 -0.000119011 -0.000258935 0.001065771 + 31 1 -0.000010817 -0.000066448 0.000033260 + 32 1 0.000087027 0.000047242 -0.000126392 + 33 1 -0.000082584 -0.000000494 0.000164594 + 34 1 -0.000059936 0.000001191 0.000009714 + 35 6 -0.000743597 -0.000053610 0.001439142 + 36 1 -0.000211953 -0.000171045 0.000873280 + 37 6 0.001261051 0.001285914 0.000704024 + 38 6 0.000037557 0.000329158 -0.000069257 + 39 6 0.000645114 -0.000800219 0.000483098 + 40 1 0.000148339 0.000036020 -0.000037511 + 41 1 0.000163826 0.000041115 0.000365230 + 42 1 0.000029051 0.000001852 -0.000017026 + 43 6 -0.000531148 0.000943933 0.000317894 + 44 1 0.001811975 0.000033204 -0.001508598 + 45 1 0.000170820 -0.000388978 -0.000170240 + 46 1 -0.000058471 -0.000038066 0.000085277 + 47 6 -0.000409801 -0.000252990 0.000311412 + 48 1 0.000051811 -0.000097398 -0.000132618 + 49 1 -0.000089729 -0.000209818 -0.000242112 + 50 1 0.000056540 -0.000061392 0.000056915 + 51 8 0.003581613 -0.000274402 -0.000125248 + 52 6 -0.000084804 0.000748853 -0.000507574 + 53 6 -0.000427837 -0.000506241 -0.000236331 + 54 6 0.000142000 -0.000060092 -0.000558517 + 55 6 0.000054053 0.000064815 0.000288838 + 56 1 -0.000320890 0.000118515 -0.000460191 + 57 1 0.000024891 0.000062373 -0.000666336 + 58 1 -0.000003631 0.000000907 -0.000102814 + 59 1 0.000066127 -0.000022759 -0.000040657 + 60 1 0.000067847 -0.000059802 0.000068333 + 61 1 -0.000137696 0.000048573 0.000069256 + 62 7 -0.001572998 -0.001445252 -0.001200205 + 63 6 0.000778679 0.000287078 -0.000273388 + 64 1 -0.000272020 -0.000260238 0.000824201 + 65 1 0.000315945 0.000422633 0.000169845 + 66 1 -0.000051830 -0.000069269 0.000013843 + 67 6 0.000079283 0.001171886 0.000668386 + 68 6 0.000588840 -0.000595896 0.000796182 + 69 6 0.000708261 0.000123818 0.000727738 + 70 6 0.000128980 0.000193444 0.000181115 + 71 1 -0.000881946 0.000183626 0.000199066 + 72 6 0.000116093 -0.000449935 0.000030809 + 73 1 0.000471634 0.000881241 -0.000273919 + 74 6 -0.000599420 0.000115984 -0.000904943 + 75 1 0.000389862 -0.000314890 -0.000865062 + 76 7 -0.001742323 -0.001189678 0.000717700 + 77 6 0.001892073 0.000215227 -0.001752753 + 78 6 0.000247436 -0.000740317 0.000435381 + 79 6 -0.000533076 -0.000141117 0.001349445 + 80 6 -0.000470686 -0.000177012 0.000406766 + 81 1 -0.000026768 -0.000047320 0.000025678 + 82 6 0.000527034 -0.000578166 0.000388738 + 83 1 0.000345219 -0.000031056 0.000007693 + 84 1 0.000547220 0.000083389 -0.000664897 + 85 1 0.001056742 0.000390613 0.000135346 + 86 6 -0.000476760 0.000892108 -0.000267672 + 87 8 0.002222777 -0.000447773 0.001574494 + 88 6 -0.000157714 0.000489806 0.000161710 + 89 1 0.000196587 0.000012041 -0.000424126 + 90 1 0.000286485 -0.000269763 0.000073005 + 91 6 -0.000148250 0.000231031 -0.000260522 + 92 1 0.000240430 0.000001332 -0.000006174 + 93 1 0.000897002 -0.000238111 0.000257457 + 94 1 -0.000116936 -0.000078160 -0.000066162 + 95 8 0.000549288 -0.000425484 -0.000440601 + 96 6 -0.000701181 -0.001733372 -0.000912192 + 97 6 -0.000098538 0.000878954 -0.000017515 + 98 6 -0.000474653 0.000017128 0.000300193 + 99 6 -0.000597872 -0.000945689 0.000096636 + 100 1 -0.000795325 -0.000227411 0.000531129 + 101 6 0.000420095 0.001070840 0.000523483 + 102 1 -0.000097681 0.000361881 -0.000252548 + 103 6 -0.000982221 -0.003222983 -0.001837632 + 104 6 0.000881008 0.000260544 -0.000191215 + 105 1 -0.000087972 -0.000022288 -0.000000089 + 106 6 -0.000569421 0.000166945 -0.000371616 + 107 1 -0.001680284 0.000210329 0.003203018 + 108 6 0.000166391 -0.000555209 0.000839283 + 109 6 0.000061278 0.000426312 0.000351624 + 110 1 0.000048406 0.000050991 -0.000162103 + 111 1 -0.000088879 -0.000048912 0.000029093 + 112 1 -0.000024772 -0.000032237 0.000078891 + 113 6 0.001642847 0.001426040 -0.000717012 + 114 1 -0.000853670 0.000398726 0.000117782 + 115 16 -0.001486747 0.000253303 -0.000860089 + 116 6 -0.012817631 0.007932054 0.007403993 + 117 1 0.000646068 0.004901841 0.000325894 + 118 8 0.008408477 -0.004738851 0.006708304 + 119 6 -0.007040499 -0.025837969 -0.018882786 + 120 1 0.004567153 0.009623215 -0.003615804 + 121 6 0.013993668 0.017766603 0.010322266 + 122 6 -0.002698357 0.000175941 0.001127382 + 123 1 -0.000828258 -0.000640213 0.000089922 + 124 1 0.000557625 -0.002590343 -0.000233822 + 125 1 0.000182373 0.000897784 0.000866414 + 126 6 -0.011472691 -0.011852678 -0.007581110 + 127 1 0.004657517 0.003600384 -0.001097725 + 128 1 -0.025433813 -0.005585707 -0.008955774 + 129 1 0.002288150 0.000298705 -0.002874525 + 130 1 -0.002266732 0.001817045 0.000005599 + 131 6 -0.000316675 -0.000872848 -0.001049933 + 132 6 -0.000372891 0.000537997 -0.000966140 + 133 1 -0.001072889 0.000540987 0.000243935 + 134 1 -0.000527329 0.000246939 0.000231713 + 135 6 -0.000082791 -0.000414365 0.000331041 + 136 6 -0.000194110 0.000135696 0.000089433 + 137 1 -0.000145986 0.000035469 -0.000145193 + 138 1 -0.000029140 0.000022634 -0.000026836 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025837969 RMS 0.003251077 + Leave Link 716 at Thu Oct 7 08:35:19 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.020456066 RMS 0.002984845 + Search for a local minimum. + Step number 21 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .28164D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 20 17 21 + ITU= 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 + ITU= 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00257 0.00266 0.00274 0.00305 + Eigenvalues --- 0.00339 0.00360 0.00390 0.00403 0.00420 + Eigenvalues --- 0.00426 0.00496 0.00604 0.00645 0.00696 + Eigenvalues --- 0.00856 0.00898 0.00959 0.00984 0.01036 + Eigenvalues --- 0.01062 0.01080 0.01123 0.01180 0.01252 + Eigenvalues --- 0.01287 0.01319 0.01410 0.01424 0.01456 + Eigenvalues --- 0.01491 0.01604 0.01634 0.01683 0.01706 + Eigenvalues --- 0.01763 0.01774 0.01780 0.01785 0.01793 + Eigenvalues --- 0.01802 0.01815 0.01819 0.01841 0.01870 + Eigenvalues --- 0.01903 0.01961 0.01978 0.01989 0.02002 + Eigenvalues --- 0.02003 0.02009 0.02013 0.02018 0.02053 + Eigenvalues --- 0.02063 0.02065 0.02090 0.02092 0.02103 + Eigenvalues --- 0.02111 0.02119 0.02124 0.02135 0.02136 + Eigenvalues --- 0.02141 0.02149 0.02154 0.02156 0.02162 + Eigenvalues --- 0.02164 0.02171 0.02177 0.02177 0.02184 + Eigenvalues --- 0.02187 0.02219 0.02234 0.02254 0.02262 + Eigenvalues --- 0.02276 0.02306 0.02529 0.02665 0.02770 + Eigenvalues --- 0.03036 0.03105 0.03480 0.03570 0.03606 + Eigenvalues --- 0.03844 0.04012 0.04058 0.04266 0.04282 + Eigenvalues --- 0.04450 0.04464 0.04575 0.04638 0.04701 + Eigenvalues --- 0.04755 0.04860 0.04880 0.04900 0.04959 + Eigenvalues --- 0.05073 0.05132 0.05209 0.05264 0.05301 + Eigenvalues --- 0.05330 0.05345 0.05373 0.05396 0.05426 + Eigenvalues --- 0.05460 0.05492 0.05544 0.05561 0.05583 + Eigenvalues --- 0.05597 0.05643 0.05656 0.05681 0.05742 + Eigenvalues --- 0.05771 0.05798 0.05898 0.05969 0.06024 + Eigenvalues --- 0.06130 0.06217 0.06358 0.06382 0.06540 + Eigenvalues --- 0.06748 0.06842 0.06977 0.07025 0.07187 + Eigenvalues --- 0.07442 0.07560 0.07594 0.07846 0.07920 + Eigenvalues --- 0.07932 0.08187 0.08284 0.08430 0.08536 + Eigenvalues --- 0.08860 0.09045 0.09233 0.09612 0.10123 + Eigenvalues --- 0.10713 0.11184 0.11215 0.11463 0.11725 + Eigenvalues --- 0.11826 0.11996 0.12403 0.12800 0.13477 + Eigenvalues --- 0.13606 0.13988 0.14585 0.14632 0.14922 + Eigenvalues --- 0.15546 0.15714 0.15955 0.15982 0.15984 + Eigenvalues --- 0.15985 0.15985 0.15989 0.15992 0.15994 + Eigenvalues --- 0.15995 0.15996 0.15997 0.15998 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16006 + Eigenvalues --- 0.16018 0.16035 0.16119 0.16637 0.17277 + Eigenvalues --- 0.17720 0.18050 0.18422 0.18833 0.19852 + Eigenvalues --- 0.20204 0.20486 0.21404 0.21482 0.21897 + Eigenvalues --- 0.21979 0.21998 0.22000 0.22237 0.22283 + Eigenvalues --- 0.22508 0.22646 0.22680 0.22783 0.22977 + Eigenvalues --- 0.23363 0.23457 0.23492 0.23673 0.23809 + Eigenvalues --- 0.24343 0.24362 0.24489 0.24598 0.24708 + Eigenvalues --- 0.24733 0.24742 0.24851 0.24860 0.24912 + Eigenvalues --- 0.24944 0.24983 0.24998 0.25546 0.25654 + Eigenvalues --- 0.26224 0.26402 0.26917 0.27424 0.27640 + Eigenvalues --- 0.28192 0.28523 0.28597 0.28653 0.28802 + Eigenvalues --- 0.28992 0.29211 0.29230 0.29347 0.29411 + Eigenvalues --- 0.29456 0.29743 0.30994 0.31052 0.31129 + Eigenvalues --- 0.31992 0.33096 0.33194 0.33521 0.33528 + Eigenvalues --- 0.33600 0.33655 0.33695 0.33734 0.33852 + Eigenvalues --- 0.33876 0.33880 0.33895 0.33903 0.33909 + Eigenvalues --- 0.33925 0.33928 0.33929 0.33949 0.33953 + Eigenvalues --- 0.33966 0.34005 0.34008 0.34012 0.34019 + Eigenvalues --- 0.34024 0.34055 0.34070 0.34106 0.34107 + Eigenvalues --- 0.34119 0.34127 0.34138 0.34144 0.34153 + Eigenvalues --- 0.34206 0.34209 0.34217 0.34240 0.34254 + Eigenvalues --- 0.34298 0.34345 0.34390 0.34440 0.34505 + Eigenvalues --- 0.34559 0.34618 0.34666 0.34723 0.34802 + Eigenvalues --- 0.34835 0.34886 0.34895 0.34900 0.34927 + Eigenvalues --- 0.34983 0.34989 0.35008 0.35014 0.35016 + Eigenvalues --- 0.35028 0.35053 0.35092 0.35118 0.35139 + Eigenvalues --- 0.35181 0.35230 0.35399 0.35483 0.35560 + Eigenvalues --- 0.35590 0.35708 0.35984 0.36255 0.36548 + Eigenvalues --- 0.36712 0.36741 0.36929 0.37566 0.38746 + Eigenvalues --- 0.38766 0.39210 0.39449 0.39753 0.39875 + Eigenvalues --- 0.40211 0.40310 0.40880 0.40933 0.41456 + Eigenvalues --- 0.41830 0.41961 0.42118 0.42240 0.42296 + Eigenvalues --- 0.42563 0.42743 0.42823 0.42997 0.43705 + Eigenvalues --- 0.44565 0.44616 0.45205 0.46380 0.46631 + Eigenvalues --- 0.46872 0.47346 0.47692 0.47843 0.47941 + Eigenvalues --- 0.48088 0.48885 0.49034 0.49121 0.49170 + Eigenvalues --- 0.49527 0.49635 0.53022 0.53639 0.54326 + Eigenvalues --- 0.57123 0.58699 0.72276 0.84289 0.95238 + Eigenvalues --- 1.55975 2.07979 4.06605 11.33493 24.05688 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.81303923D-02 EMin= 2.29427864D-03 + Quartic linear search produced a step of -0.08411. + Maximum step size ( 0.212) exceeded in Quadratic search. + -- Step size scaled by 0.941 + Iteration 1 RMS(Cart)= 0.19018777 RMS(Int)= 0.00311645 + Iteration 2 RMS(Cart)= 0.00918909 RMS(Int)= 0.00022092 + Iteration 3 RMS(Cart)= 0.00003570 RMS(Int)= 0.00022065 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022065 + Iteration 1 RMS(Cart)= 0.00008108 RMS(Int)= 0.00004227 + Iteration 2 RMS(Cart)= 0.00003536 RMS(Int)= 0.00004724 + Iteration 3 RMS(Cart)= 0.00001709 RMS(Int)= 0.00005267 + Iteration 4 RMS(Cart)= 0.00000837 RMS(Int)= 0.00005583 + Iteration 5 RMS(Cart)= 0.00000411 RMS(Int)= 0.00005748 + Iteration 6 RMS(Cart)= 0.00000201 RMS(Int)= 0.00005831 + Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00005872 + ITry= 1 IFail=0 DXMaxC= 1.06D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63960 -0.00008 -0.00015 -0.00365 -0.00382 2.63579 + R2 2.63989 0.00078 -0.00011 -0.00175 -0.00186 2.63804 + R3 2.05745 -0.00017 0.00001 -0.00026 -0.00025 2.05720 + R4 2.63424 -0.00096 -0.00005 -0.00177 -0.00183 2.63241 + R5 2.05610 -0.00013 0.00001 -0.00023 -0.00022 2.05588 + R6 2.64088 0.00206 0.00008 0.00714 0.00704 2.64792 + R7 2.60084 0.00160 -0.00023 -0.00265 -0.00315 2.59769 + R8 2.63316 0.00122 -0.00016 -0.00284 -0.00298 2.63018 + R9 2.85178 -0.00119 0.00025 0.00545 0.00581 2.85760 + R10 2.63839 -0.00096 0.00013 -0.00054 -0.00039 2.63800 + R11 2.04912 0.00102 -0.00009 -0.00151 -0.00160 2.04753 + R12 2.05884 -0.00085 0.00000 -0.00287 -0.00287 2.05597 + R13 2.72609 0.00011 0.00001 -0.00249 -0.00244 2.72366 + R14 2.06946 0.00101 -0.00012 0.00228 0.00216 2.07163 + R15 2.05990 0.00074 -0.00006 0.00192 0.00186 2.06175 + R16 2.87837 0.00493 -0.00022 0.01690 0.01676 2.89513 + R17 5.13979 -0.00118 0.00032 0.06704 0.06901 5.20880 + R18 3.96841 -0.00115 0.00000 0.00000 0.00000 3.96841 + R19 4.99164 0.00759 0.00120 0.04073 0.04306 5.03470 + R20 3.96842 0.02046 0.00000 0.00000 0.00000 3.96843 + R21 2.56777 -0.00288 0.00000 -0.00411 -0.00411 2.56366 + R22 2.56849 0.00004 -0.00049 -0.00501 -0.00551 2.56298 + R23 3.19994 0.00107 -0.00004 0.00109 0.00105 3.20099 + R24 1.90977 0.00344 -0.00013 0.00639 0.00626 1.91602 + R25 2.74321 0.00166 -0.00069 -0.00888 -0.00957 2.73364 + R26 1.91527 0.00173 -0.00001 0.00322 0.00321 1.91848 + R27 2.77587 -0.00467 -0.00006 -0.00737 -0.00744 2.76844 + R28 2.90943 0.00065 -0.00014 0.00080 0.00063 2.91006 + R29 2.06146 0.00091 -0.00001 0.00141 0.00140 2.06285 + R30 2.92321 0.00338 -0.00103 -0.01421 -0.01528 2.90793 + R31 2.88270 -0.00078 0.00010 0.00151 0.00162 2.88433 + R32 2.08224 -0.00012 -0.00010 -0.00087 -0.00097 2.08127 + R33 2.07490 -0.00026 0.00001 -0.00059 -0.00058 2.07433 + R34 2.88229 -0.00055 0.00009 0.00213 0.00225 2.88454 + R35 2.07278 0.00035 0.00000 0.00062 0.00062 2.07341 + R36 2.07172 -0.00094 0.00004 -0.00152 -0.00148 2.07025 + R37 2.90905 0.00119 -0.00022 -0.00001 -0.00025 2.90880 + R38 2.88653 -0.00265 0.00053 0.00485 0.00542 2.89195 + R39 2.07425 -0.00001 0.00000 0.00021 0.00021 2.07446 + R40 2.08023 0.00012 0.00000 0.00042 0.00042 2.08064 + R41 2.07411 0.00010 0.00000 0.00021 0.00021 2.07432 + R42 2.08131 0.00000 0.00000 0.00012 0.00012 2.08143 + R43 2.06292 -0.00075 -0.00002 -0.00095 -0.00097 2.06196 + R44 2.89952 -0.00119 0.00004 0.00115 0.00119 2.90070 + R45 2.95157 0.00125 -0.00030 0.00016 -0.00015 2.95142 + R46 2.34424 -0.00121 0.00009 0.00623 0.00631 2.35055 + R47 2.53904 0.00234 -0.00008 0.00473 0.00465 2.54369 + R48 2.90224 0.00044 -0.00006 0.00148 0.00143 2.90367 + R49 2.90567 -0.00125 0.00053 0.00053 0.00106 2.90673 + R50 2.90859 -0.00058 0.00008 -0.00136 -0.00128 2.90731 + R51 2.07223 -0.00001 -0.00003 0.00007 0.00004 2.07226 + R52 2.07389 -0.00029 0.00000 -0.00022 -0.00022 2.07368 + R53 2.07311 0.00002 0.00000 -0.00015 -0.00014 2.07297 + R54 2.07999 -0.00232 0.00065 -0.00078 -0.00013 2.07986 + R55 2.06747 0.00042 0.00001 0.00084 0.00085 2.06832 + R56 2.07439 -0.00002 -0.00001 -0.00026 -0.00027 2.07412 + R57 2.07427 0.00005 -0.00001 0.00011 0.00011 2.07438 + R58 2.07286 -0.00011 0.00000 -0.00021 -0.00021 2.07264 + R59 2.07384 0.00006 0.00000 0.00016 0.00016 2.07400 + R60 3.12065 0.00064 -0.00062 0.03147 0.03085 3.15151 + R61 2.94098 -0.00002 -0.00009 0.00077 0.00066 2.94164 + R62 2.83196 -0.00166 -0.00051 -0.00423 -0.00477 2.82719 + R63 2.89470 0.00074 -0.00008 0.00035 0.00027 2.89497 + R64 2.89090 0.00057 0.00000 0.00280 0.00280 2.89370 + R65 2.88190 -0.00122 0.00011 0.00015 0.00030 2.88220 + R66 2.07684 -0.00027 0.00002 -0.00025 -0.00023 2.07661 + R67 2.06451 -0.00010 -0.00002 0.00014 0.00013 2.06463 + R68 2.78467 0.00127 -0.00001 0.00155 0.00154 2.78621 + R69 2.88648 0.00037 0.00014 0.00065 0.00079 2.88727 + R70 2.07508 0.00001 0.00000 0.00005 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-0.00029 0.06964 0.06813 2.95612 + D366 1.68659 -0.00062 0.00011 0.00295 0.00345 1.69004 + D367 -2.59370 -0.00133 -0.00025 0.00188 0.00194 -2.59176 + D368 1.70770 0.00213 -0.00042 0.01390 0.01327 1.72098 + D369 -1.37643 0.00381 -0.00046 0.07850 0.07702 -1.29941 + D370 -2.57782 0.00095 -0.00006 0.01181 0.01233 -2.56549 + D371 -0.57493 0.00024 -0.00042 0.01074 0.01083 -0.56411 + D372 -2.56429 0.00196 -0.00144 0.02056 0.01888 -2.54542 + D373 0.63476 0.00364 -0.00148 0.08516 0.08262 0.71738 + D374 -0.56664 0.00078 -0.00107 0.01847 0.01794 -0.54870 + D375 1.43625 0.00008 -0.00144 0.01740 0.01643 1.45269 + D376 -0.68493 -0.00067 0.00008 -0.02121 -0.02131 -0.70624 + D377 3.00679 0.00346 0.00017 0.03320 0.03209 3.03888 + D378 1.56448 0.00236 0.00024 -0.00951 -0.01019 1.55429 + D379 -1.02698 0.00650 0.00033 0.04490 0.04320 -0.98378 + D380 -2.81640 0.00101 -0.00003 0.00693 0.00695 -2.80945 + D381 0.87533 0.00515 0.00006 0.06134 0.06034 0.93567 + D382 0.53222 0.00081 -0.00003 0.01926 0.01901 0.55123 + D383 2.55702 0.00149 -0.00021 0.03084 0.03042 2.58744 + D384 -1.63171 0.00090 -0.00024 0.02317 0.02271 -1.60900 + D385 2.40181 0.00444 -0.00043 0.07070 0.07084 2.47265 + D386 -1.85657 0.00511 -0.00061 0.08228 0.08225 -1.77432 + D387 0.23788 0.00452 -0.00064 0.07461 0.07454 0.31242 + D388 -1.24091 -0.00315 -0.00049 -0.00131 -0.00217 -1.24308 + D389 0.78389 -0.00247 -0.00067 0.01027 0.00925 0.79314 + D390 2.87834 -0.00306 -0.00071 0.00260 0.00154 2.87988 + D391 2.29549 -0.00138 -0.00109 -0.02340 -0.02378 2.27171 + D392 -1.89386 -0.00379 0.00030 -0.03819 -0.03715 -1.93101 + D393 0.19318 -0.00282 -0.00022 -0.05389 -0.05352 0.13966 + D394 -0.30646 0.00122 -0.00082 0.02712 0.02592 -0.28054 + D395 1.78738 -0.00119 0.00057 0.01233 0.01255 1.79993 + D396 -2.40877 -0.00023 0.00005 -0.00337 -0.00382 -2.41259 + D397 3.12518 -0.00017 0.00008 -0.00192 -0.00184 3.12334 + D398 -0.00926 0.00007 0.00012 -0.00126 -0.00114 -0.01040 + D399 0.00986 0.00001 0.00008 -0.00005 0.00004 0.00989 + D400 -3.12458 0.00024 0.00012 0.00061 0.00073 -3.12385 + D401 -0.00312 -0.00017 0.00000 0.00072 0.00072 -0.00240 + D402 3.13504 -0.00001 -0.00004 0.00085 0.00081 3.13586 + D403 -3.13760 0.00007 0.00003 0.00138 0.00141 -3.13618 + D404 0.00056 0.00023 0.00000 0.00151 0.00151 0.00207 + D405 0.00994 0.00011 -0.00006 0.00045 0.00039 0.01033 + D406 -3.12821 -0.00005 -0.00003 0.00032 0.00029 -3.12791 + D407 3.13492 0.00040 -0.00002 0.00023 0.00022 3.13514 + D408 -0.00323 0.00023 0.00002 0.00010 0.00012 -0.00310 + Item Value Threshold Converged? + Maximum Force 0.019448 0.000450 NO + RMS Force 0.002816 0.000300 NO + Maximum Displacement 1.056572 0.001800 NO + RMS Displacement 0.194645 0.001200 NO + Predicted change in Energy=-1.072675D-02 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 08:35:51 2021, MaxMem= 4294967296 cpu: 462.8 elap: 31.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 3.47D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -5.205346 -3.381995 -1.927749 + 2 6 0 -4.942643 -2.560452 -3.023887 + 3 6 0 -3.778874 -1.794919 -3.032856 + 4 6 0 -2.870795 -1.831430 -1.966329 + 5 6 0 -3.158911 -2.640075 -0.870760 + 6 6 0 -4.321954 -3.411766 -0.847232 + 7 1 0 -6.111015 -3.985864 -1.913179 + 8 1 0 -5.626399 -2.497431 -3.867740 + 9 1 0 -2.463176 -2.658520 -0.040342 + 10 1 0 -4.535534 -4.042270 0.013312 + 11 8 0 -3.520691 -0.963440 -4.096631 + 12 6 0 -3.099285 0.337953 -3.642612 + 13 1 0 -3.884240 0.736488 -2.989317 + 14 1 0 -3.047612 0.964385 -4.534390 + 15 17 0 -0.890154 2.766202 -3.737697 + 16 6 0 -0.145191 2.952021 0.632633 + 17 7 0 -1.389305 2.734983 0.137134 + 18 1 0 -1.514512 2.810128 -0.866212 + 19 7 0 0.821131 2.982452 -0.318561 + 20 1 0 0.469372 2.900434 -1.267348 + 21 6 0 2.107356 3.681027 -0.256690 + 22 6 0 2.140906 4.726418 -1.386931 + 23 1 0 2.140753 4.193744 0.706446 + 24 6 0 4.626246 3.309665 -0.697751 + 25 6 0 3.510747 5.368805 -1.588247 + 26 1 0 1.848727 4.237919 -2.329797 + 27 1 0 1.370369 5.479039 -1.175392 + 28 6 0 4.554605 4.285582 -1.869267 + 29 1 0 5.337130 2.498227 -0.897901 + 30 1 0 5.010899 3.840039 0.180272 + 31 1 0 3.459564 6.092433 -2.412146 + 32 1 0 3.797462 5.935338 -0.688747 + 33 1 0 5.544889 4.727449 -2.039552 + 34 1 0 4.284352 3.748900 -2.792369 + 35 6 0 -2.581451 2.697131 0.955641 + 36 1 0 -2.406256 3.351686 1.810890 + 37 6 0 -2.789384 1.252993 1.432517 + 38 6 0 -3.801430 3.276639 0.171343 + 39 6 0 -5.050520 3.172258 1.060093 + 40 1 0 -5.317650 2.129157 1.267704 + 41 1 0 -4.904745 3.688072 2.017613 + 42 1 0 -5.904384 3.640471 0.555087 + 43 6 0 -4.047375 2.534236 -1.153170 + 44 1 0 -3.219884 2.666200 -1.866748 + 45 1 0 -4.190907 1.461209 -0.992069 + 46 1 0 -4.945029 2.938828 -1.638145 + 47 6 0 -3.517145 4.761291 -0.114875 + 48 1 0 -3.337556 5.316350 0.814984 + 49 1 0 -2.640767 4.893698 -0.760930 + 50 1 0 -4.376620 5.216316 -0.623588 + 51 8 0 -2.694393 0.314485 0.621737 + 52 6 0 -3.395699 -0.382129 3.167466 + 53 6 0 -3.133568 1.982464 3.831645 + 54 6 0 -3.604177 -0.198484 4.699122 + 55 6 0 -2.884980 1.102452 5.052300 + 56 1 0 -4.118803 2.466278 3.884642 + 57 1 0 -2.361300 2.743312 3.696021 + 58 1 0 -4.678643 -0.103060 4.904725 + 59 1 0 -3.233535 -1.065338 5.254213 + 60 1 0 -3.259304 1.560532 5.974188 + 61 1 0 -1.808731 0.933293 5.175611 + 62 7 0 -3.107185 1.015633 2.718811 + 63 6 0 -4.685542 -0.882425 2.509522 + 64 1 0 -4.546582 -1.047206 1.437756 + 65 1 0 -5.015853 -1.817778 2.975565 + 66 1 0 -5.476953 -0.138938 2.660614 + 67 6 0 -2.190250 -1.278661 2.870922 + 68 6 0 -2.348054 -2.594131 2.498284 + 69 6 0 -0.869074 -0.765095 3.007117 + 70 6 0 -1.234386 -3.423873 2.197139 + 71 1 0 -3.339691 -3.021453 2.380895 + 72 6 0 0.231402 -1.550039 2.764850 + 73 1 0 -0.717693 0.278630 3.267664 + 74 6 0 0.087627 -2.895179 2.334171 + 75 1 0 1.230488 -1.129936 2.873080 + 76 7 0 3.390045 1.823749 0.828958 + 77 6 0 3.522314 0.450772 0.759808 + 78 6 0 3.653264 2.252932 2.136926 + 79 6 0 3.853452 -0.004433 2.035078 + 80 6 0 3.920460 1.135449 2.888464 + 81 1 0 4.164943 1.122837 3.943983 + 82 6 0 3.613680 3.667115 2.615647 + 83 1 0 4.000100 3.691927 3.640115 + 84 1 0 4.228320 4.347789 2.016322 + 85 1 0 2.589325 4.058406 2.634483 + 86 6 0 4.243632 -1.353731 2.445124 + 87 8 0 4.452601 -2.172019 1.390189 + 88 6 0 4.832850 -3.536749 1.659776 + 89 1 0 5.837876 -3.540090 2.101251 + 90 1 0 4.143583 -3.962727 2.398499 + 91 6 0 4.794423 -4.267113 0.336252 + 92 1 0 5.091753 -5.313737 0.476122 + 93 1 0 3.787996 -4.239929 -0.096693 + 94 1 0 5.481177 -3.802428 -0.381563 + 95 8 0 4.387634 -1.711671 3.603020 + 96 6 0 3.314721 -0.359819 -0.456291 + 97 6 0 2.267671 -1.258105 -0.477531 + 98 6 0 4.252994 -0.363413 -1.526079 + 99 6 0 2.138874 -2.220070 -1.506330 + 100 1 0 1.535123 -1.255698 0.324065 + 101 6 0 4.129065 -1.254214 -2.566087 + 102 1 0 5.092692 0.327977 -1.501229 + 103 6 0 1.119760 -3.209520 -1.478491 + 104 6 0 3.081233 -2.215610 -2.583307 + 105 1 0 4.855005 -1.251093 -3.378192 + 106 6 0 1.023539 -4.140112 -2.486846 + 107 1 0 0.423666 -3.219706 -0.644536 + 108 6 0 2.945797 -3.182609 -3.615163 + 109 6 0 1.938134 -4.120792 -3.569709 + 110 1 0 0.238394 -4.893242 -2.455984 + 111 1 0 3.658497 -3.176419 -4.439046 + 112 1 0 1.846215 -4.859380 -4.364326 + 113 6 0 3.265068 2.673022 -0.364233 + 114 1 0 3.000951 1.990014 -1.178117 + 115 16 0 0.155889 3.140261 2.288888 + 116 6 0 -1.562136 -1.087439 -2.109728 + 117 1 0 -0.912036 -1.747454 -2.706386 + 118 8 0 -0.871333 -0.847633 -0.911661 + 119 6 0 -1.771472 0.299599 -2.879340 + 120 1 0 -1.848814 0.984346 -2.036561 + 121 6 0 -0.570105 0.691327 -3.688316 + 122 6 0 -0.507897 0.189097 -5.110617 + 123 1 0 -0.091018 0.948909 -5.778410 + 124 1 0 0.181584 -0.666099 -5.128742 + 125 1 0 -1.475671 -0.142701 -5.493554 + 126 6 0 0.777297 0.820819 -3.007415 + 127 1 0 1.565298 0.273290 -3.538160 + 128 1 0 0.904869 1.905101 -3.069561 + 129 1 0 0.751626 0.468369 -1.974788 + 130 1 0 -1.479534 -0.381353 -0.284449 + 131 6 0 1.195461 -3.715448 1.996323 + 132 6 0 1.006320 -4.995031 1.526477 + 133 1 0 2.197362 -3.304116 2.091177 + 134 1 0 1.861758 -5.609260 1.254406 + 135 6 0 -1.395715 -4.751824 1.718392 + 136 6 0 -0.301414 -5.517581 1.384859 + 137 1 0 -2.402485 -5.150999 1.604054 + 138 1 0 -0.438934 -6.529207 1.007118 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0382994 0.0339210 0.0307539 + Leave Link 202 at Thu Oct 7 08:35:52 2021, MaxMem= 4294967296 cpu: 4.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13252.4397205514 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4012381321 Hartrees. + Nuclear repulsion after empirical dispersion term = 13252.0384824193 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7390 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.43D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 660 + GePol: Fraction of low-weight points (<1% of avg) = 8.93% + GePol: Cavity surface area = 897.629 Ang**2 + GePol: Cavity volume = 1290.076 Ang**3 + Leave Link 301 at Thu Oct 7 08:35:52 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.54D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1262 1262 1262 1262 1262 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 08:36:09 2021, MaxMem= 4294967296 cpu: 255.6 elap: 17.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 08:36:11 2021, MaxMem= 4294967296 cpu: 11.6 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.992596 0.050900 0.032330 -0.105442 Ang= 13.95 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.08589653139 + Leave Link 401 at Thu Oct 7 08:36:37 2021, MaxMem= 4294967296 cpu: 394.8 elap: 26.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 163836300. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.69D-14 for 7386. + Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 4483 2924. + Iteration 1 A^-1*A deviation from unit magnitude is 3.69D-14 for 7386. + Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2532 1965. + E= -3705.08032707610 + DIIS: error= 8.33D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.08032707610 IErMin= 1 ErrMin= 8.33D-03 + ErrMax= 8.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-02 BMatP= 7.57D-02 + IDIUse=3 WtCom= 9.17D-01 WtEn= 8.33D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.499 Goal= None Shift= 0.000 + GapD= 0.499 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.82D-04 MaxDP=2.35D-02 OVMax= 2.85D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.82D-04 CP: 9.98D-01 + E= -3705.19675671602 Delta-E= -0.116429639918 Rises=F Damp=F + DIIS: error= 6.21D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.19675671602 IErMin= 2 ErrMin= 6.21D-04 + ErrMax= 6.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-04 BMatP= 7.57D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.21D-03 + Coeff-Com: -0.515D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.512D-01 0.105D+01 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=6.90D-05 MaxDP=5.71D-03 DE=-1.16D-01 OVMax= 1.19D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.63D-05 CP: 9.98D-01 1.04D+00 + E= -3705.19685986157 Delta-E= -0.000103145550 Rises=F Damp=F + DIIS: error= 1.04D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.19685986157 IErMin= 2 ErrMin= 6.21D-04 + ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.40D-04 + IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01 + Coeff-Com: -0.382D-01 0.635D+00 0.403D+00 + Coeff-En: 0.000D+00 0.472D+00 0.528D+00 + Coeff: -0.903D-02 0.511D+00 0.498D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=4.85D-03 DE=-1.03D-04 OVMax= 1.23D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.89D-05 CP: 9.98D-01 1.05D+00 4.15D-01 + E= -3705.19788920544 Delta-E= -0.001029343872 Rises=F Damp=F + DIIS: error= 6.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.19788920544 IErMin= 2 ErrMin= 6.21D-04 + ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 8.40D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 + Coeff-Com: -0.117D-01 0.161D+00 0.330D+00 0.521D+00 + Coeff-En: 0.000D+00 0.000D+00 0.219D+00 0.781D+00 + Coeff: -0.117D-01 0.160D+00 0.330D+00 0.522D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.77D-05 MaxDP=2.55D-03 DE=-1.03D-03 OVMax= 4.81D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.66D-06 CP: 9.98D-01 1.05D+00 5.91D-01 6.45D-01 + E= -3705.19817569854 Delta-E= -0.000286493101 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.19817569854 IErMin= 5 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 3.20D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: -0.142D-02 0.934D-03 0.149D+00 0.341D+00 0.510D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.142D-02 0.933D-03 0.149D+00 0.341D+00 0.511D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=4.50D-06 MaxDP=6.88D-04 DE=-2.86D-04 OVMax= 9.22D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.56D-06 CP: 9.98D-01 1.05D+00 6.01D-01 7.02D-01 6.25D-01 + E= -3705.19819308769 Delta-E= -0.000017389149 Rises=F Damp=F + DIIS: error= 4.13D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.19819308769 IErMin= 6 ErrMin= 4.13D-05 + ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.00D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-03-0.155D-01 0.524D-01 0.142D+00 0.283D+00 0.537D+00 + Coeff: 0.338D-03-0.155D-01 0.524D-01 0.142D+00 0.283D+00 0.537D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.54D-04 DE=-1.74D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.02D-07 CP: 9.98D-01 1.05D+00 6.02D-01 7.12D-01 6.53D-01 + CP: 6.19D-01 + E= -3705.19819412542 Delta-E= -0.000001037730 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.19819412542 IErMin= 7 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-03-0.960D-02 0.157D-01 0.492D-01 0.117D+00 0.330D+00 + Coeff-Com: 0.498D+00 + Coeff: 0.353D-03-0.960D-02 0.157D-01 0.492D-01 0.117D+00 0.330D+00 + Coeff: 0.498D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=5.17D-07 MaxDP=4.48D-05 DE=-1.04D-06 OVMax= 9.97D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.97D-07 CP: 9.98D-01 1.05D+00 6.04D-01 7.13D-01 6.53D-01 + CP: 6.49D-01 5.64D-01 + E= -3705.19819430356 Delta-E= -0.000000178141 Rises=F Damp=F + DIIS: error= 2.83D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.19819430356 IErMin= 8 ErrMin= 2.83D-06 + ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D-03-0.374D-02 0.330D-02 0.126D-01 0.353D-01 0.125D+00 + Coeff-Com: 0.270D+00 0.558D+00 + Coeff: 0.162D-03-0.374D-02 0.330D-02 0.126D-01 0.353D-01 0.125D+00 + Coeff: 0.270D+00 0.558D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=1.70D-05 DE=-1.78D-07 OVMax= 3.65D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.10D-07 CP: 9.98D-01 1.05D+00 6.04D-01 7.14D-01 6.53D-01 + CP: 6.63D-01 6.24D-01 7.04D-01 + E= -3705.19819431454 Delta-E= -0.000000010983 Rises=F Damp=F + DIIS: error= 8.47D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.19819431454 IErMin= 9 ErrMin= 8.47D-07 + ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D-04-0.526D-03-0.726D-03-0.100D-02 0.816D-03 0.162D-01 + Coeff-Com: 0.740D-01 0.335D+00 0.576D+00 + Coeff: 0.338D-04-0.526D-03-0.726D-03-0.100D-02 0.816D-03 0.162D-01 + Coeff: 0.740D-01 0.335D+00 0.576D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=6.20D-08 MaxDP=7.73D-06 DE=-1.10D-08 OVMax= 1.53D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.00D-08 CP: 9.98D-01 1.05D+00 6.04D-01 7.13D-01 6.55D-01 + CP: 6.65D-01 6.23D-01 7.86D-01 6.56D-01 + E= -3705.19819431805 Delta-E= -0.000000003507 Rises=F Damp=F + DIIS: error= 3.05D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.19819431805 IErMin=10 ErrMin= 3.05D-07 + ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 2.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.139D-05 0.123D-03-0.790D-03-0.200D-02-0.347D-02-0.495D-02 + Coeff-Com: 0.128D-01 0.132D+00 0.339D+00 0.528D+00 + Coeff: 0.139D-05 0.123D-03-0.790D-03-0.200D-02-0.347D-02-0.495D-02 + Coeff: 0.128D-01 0.132D+00 0.339D+00 0.528D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=2.35D-08 MaxDP=2.59D-06 DE=-3.51D-09 OVMax= 5.37D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.27D-08 CP: 9.98D-01 1.05D+00 6.04D-01 7.13D-01 6.55D-01 + CP: 6.65D-01 6.28D-01 7.90D-01 7.34D-01 5.76D-01 + E= -3705.19819431771 Delta-E= 0.000000000335 Rises=F Damp=F + DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.19819431805 IErMin=11 ErrMin= 8.92D-08 + ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 3.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-05 0.119D-03-0.395D-03-0.107D-02-0.209D-02-0.444D-02 + Coeff-Com: 0.617D-03 0.464D-01 0.146D+00 0.314D+00 0.501D+00 + Coeff: -0.215D-05 0.119D-03-0.395D-03-0.107D-02-0.209D-02-0.444D-02 + Coeff: 0.617D-03 0.464D-01 0.146D+00 0.314D+00 0.501D+00 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=7.02D-09 MaxDP=6.41D-07 DE= 3.35D-10 OVMax= 1.54D-06 + + Error on total polarization charges = 0.01456 + SCF Done: E(RB3LYP) = -3705.19819432 A.U. after 11 cycles + NFock= 11 Conv=0.70D-08 -V/T= 2.0041 + KE= 3.689908752987D+03 PE=-3.516615438500D+04 EE= 1.451900895527D+04 + Leave Link 502 at Thu Oct 7 09:01:17 2021, MaxMem= 4294967296 cpu: 22574.9 elap: 1480.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Thu Oct 7 09:01:42 2021, MaxMem= 4294967296 cpu: 376.9 elap: 24.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 09:01:42 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 09:05:38 2021, MaxMem= 4294967296 cpu: 3752.5 elap: 235.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.58364487D+00 1.57059629D+00-1.48469201D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000351379 -0.000341488 -0.000252408 + 2 6 -0.000022300 -0.000129358 0.000419890 + 3 6 -0.000947676 0.000289778 -0.000350663 + 4 6 0.000035852 0.000109125 0.000875280 + 5 6 0.000167568 -0.001270508 -0.000731504 + 6 6 -0.000657842 0.000286441 -0.000735196 + 7 1 -0.000066004 -0.000021663 -0.000085347 + 8 1 -0.000182108 0.000143869 0.000075252 + 9 1 -0.000550328 0.000305055 -0.000286786 + 10 1 0.000090534 -0.000068268 -0.000366019 + 11 8 0.000584527 0.001297504 0.001008112 + 12 6 0.000587193 -0.000771761 -0.000140849 + 13 1 -0.000712773 -0.001189698 0.001316468 + 14 1 -0.000096044 0.000489870 0.000193410 + 15 17 0.020162469 -0.000086403 0.014804839 + 16 6 -0.000917673 0.001312417 -0.000735219 + 17 7 -0.001867628 0.004518238 -0.000542149 + 18 1 -0.000627282 -0.001780695 0.000191418 + 19 7 0.001181512 0.002808064 0.004382206 + 20 1 -0.000547410 -0.002145269 0.001373495 + 21 6 0.002181049 0.000196693 -0.003470865 + 22 6 0.001676343 -0.000962621 0.000250519 + 23 1 -0.000722163 -0.000062747 0.000873213 + 24 6 -0.000031337 -0.000363140 -0.000376319 + 25 6 -0.000805243 -0.001196081 -0.000704547 + 26 1 0.000337089 -0.000474197 0.000025056 + 27 1 -0.000106461 0.000073183 0.000125038 + 28 6 0.000573932 0.000775824 -0.000011714 + 29 1 -0.000021941 0.000337429 0.000178397 + 30 1 0.000226407 0.000457104 -0.001109990 + 31 1 -0.000074880 -0.000339941 0.000052661 + 32 1 -0.000117608 -0.000085795 -0.000005209 + 33 1 0.000116745 0.000116809 0.000090985 + 34 1 -0.000054961 0.000032926 -0.000077889 + 35 6 0.000706178 -0.002169937 0.000301148 + 36 1 -0.000034958 -0.000263414 -0.000640121 + 37 6 0.002505692 -0.002831922 -0.000429385 + 38 6 0.000715986 -0.000499581 -0.000357363 + 39 6 -0.000026724 -0.000800509 0.000713347 + 40 1 -0.000031319 -0.000187673 -0.000096725 + 41 1 -0.000115152 0.000071173 0.000097179 + 42 1 0.000133455 -0.000013460 -0.000042652 + 43 6 0.000059881 0.001559279 -0.001089035 + 44 1 0.002441687 0.000540196 -0.001827226 + 45 1 0.000304133 0.000429780 -0.000845950 + 46 1 0.000059069 -0.000068090 0.000086857 + 47 6 -0.000355122 -0.000065398 0.000107510 + 48 1 0.000091394 -0.000029417 -0.000049779 + 49 1 -0.000027091 -0.000002896 -0.000123779 + 50 1 -0.000015195 -0.000106033 0.000015686 + 51 8 0.003040935 0.005205653 0.000469998 + 52 6 -0.000045080 -0.001424067 -0.000182846 + 53 6 0.000126184 -0.000743670 0.001007482 + 54 6 -0.001325018 0.000216300 0.000494336 + 55 6 -0.000090900 0.000115786 -0.000416457 + 56 1 -0.000175210 0.000304024 -0.000196072 + 57 1 -0.000186999 0.000153525 0.000521967 + 58 1 -0.000113515 0.000229174 0.000078642 + 59 1 -0.000019846 -0.000180095 0.000086667 + 60 1 0.000051802 0.000067805 0.000028866 + 61 1 0.000072792 0.000043120 -0.000292187 + 62 7 -0.000348044 0.000841253 0.001593826 + 63 6 0.000485825 0.000041566 0.000636219 + 64 1 0.000049962 -0.000168040 -0.000006241 + 65 1 0.000075068 0.000182658 -0.000142559 + 66 1 0.000092083 0.000019193 0.000043952 + 67 6 -0.000886290 0.000929888 -0.001778752 + 68 6 -0.000829875 -0.000746410 0.000099160 + 69 6 0.000270448 -0.000024054 0.000173523 + 70 6 0.000328098 0.000210815 -0.000290267 + 71 1 0.000004535 -0.000278408 -0.000091604 + 72 6 -0.000405243 0.000714363 0.000516569 + 73 1 0.000049649 0.000249169 -0.000004185 + 74 6 0.000086596 -0.000659008 0.000326570 + 75 1 0.000144972 0.000147048 0.000229712 + 76 7 -0.001774832 -0.000079335 0.000308181 + 77 6 0.000078262 0.001403180 0.001227493 + 78 6 0.000403384 0.000614821 -0.000475665 + 79 6 -0.001570575 0.000091659 -0.000275116 + 80 6 0.000207653 0.000106595 -0.000264669 + 81 1 0.000043777 0.000035335 0.000034782 + 82 6 -0.001138779 0.000620620 -0.000180793 + 83 1 -0.000169292 -0.000060228 -0.000106960 + 84 1 -0.001003662 0.000078947 0.000491881 + 85 1 -0.000981712 -0.000506276 -0.000689333 + 86 6 0.002299426 0.000707592 -0.000312901 + 87 8 0.000346627 -0.001048067 -0.000277524 + 88 6 -0.001810005 0.000247023 0.000162930 + 89 1 0.000346016 -0.000061044 -0.000361584 + 90 1 -0.000704518 -0.000383509 0.000119537 + 91 6 0.000429364 -0.000233725 0.000000600 + 92 1 0.000147874 0.000010005 -0.000056534 + 93 1 0.000423821 0.000017387 0.000020096 + 94 1 -0.000025913 -0.000004804 -0.000134897 + 95 8 -0.000519235 -0.000530351 0.000298713 + 96 6 0.000056130 -0.000980262 -0.000578553 + 97 6 0.000837491 -0.000362415 -0.001168959 + 98 6 0.000893183 0.000179551 0.000183474 + 99 6 0.000178878 0.000041143 0.000172394 + 100 1 -0.000497791 -0.000162568 0.000417537 + 101 6 0.000773063 0.000137719 0.000077812 + 102 1 0.000023694 -0.000127480 0.000021514 + 103 6 0.001274634 0.000464505 0.000675828 + 104 6 -0.000021757 0.000333305 0.000138387 + 105 1 0.000009373 -0.000053141 -0.000001307 + 106 6 0.000038949 0.000266146 0.000453041 + 107 1 0.000039575 0.000721233 0.001305673 + 108 6 -0.000003271 -0.000069990 0.000090419 + 109 6 -0.000082994 0.000054463 -0.000117070 + 110 1 -0.000068904 -0.000203989 0.000020973 + 111 1 0.000034807 -0.000078458 0.000058511 + 112 1 -0.000017597 -0.000017046 0.000035651 + 113 6 -0.001308224 -0.000526624 -0.000503608 + 114 1 -0.000133421 -0.000008264 0.000561483 + 115 16 0.001308908 -0.000551936 0.000180319 + 116 6 -0.002759430 0.009029829 0.009374896 + 117 1 -0.000861602 0.003069973 0.000119344 + 118 8 0.001517676 -0.005342685 -0.003334734 + 119 6 0.004181723 -0.015688291 -0.016366566 + 120 1 0.000517669 0.001011186 0.000542879 + 121 6 0.003237282 0.016137423 0.006991454 + 122 6 -0.000936252 -0.000425094 -0.000184773 + 123 1 -0.001160066 -0.000385837 -0.000040473 + 124 1 0.001089671 -0.001311126 -0.000571538 + 125 1 0.000183241 0.001268631 0.000871254 + 126 6 -0.003362953 -0.004383699 -0.003181916 + 127 1 0.000853706 0.001788726 0.000239527 + 128 1 -0.026944475 -0.008309831 -0.010964660 + 129 1 0.001343067 0.001259270 -0.001290349 + 130 1 -0.001584321 -0.001370526 0.002954769 + 131 6 -0.000355697 0.000639023 -0.000847335 + 132 6 -0.000230330 -0.000143887 -0.001080602 + 133 1 0.001598590 -0.000350204 0.000169728 + 134 1 -0.000441067 0.000116327 0.000202469 + 135 6 0.000049305 0.000332697 -0.000088733 + 136 6 -0.000369093 -0.000176071 0.000036539 + 137 1 0.000095592 -0.000165501 -0.000077147 + 138 1 -0.000032422 0.000047569 -0.000005383 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026944475 RMS 0.002666225 + Leave Link 716 at Thu Oct 7 09:05:38 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.032269103 RMS 0.003264983 + Search for a local minimum. + Step number 22 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .31098D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 18 17 21 22 + DE= -7.99D-03 DEPred=-1.07D-02 R= 7.45D-01 + TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 3.5676D-01 1.3813D+00 + Trust test= 7.45D-01 RLast= 4.60D-01 DXMaxT set to 3.57D-01 + ITU= 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 + ITU= -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00257 0.00266 0.00273 0.00310 + Eigenvalues --- 0.00337 0.00348 0.00373 0.00407 0.00416 + Eigenvalues --- 0.00487 0.00498 0.00604 0.00644 0.00694 + Eigenvalues --- 0.00831 0.00856 0.00959 0.00975 0.01037 + Eigenvalues --- 0.01064 0.01115 0.01186 0.01227 0.01237 + Eigenvalues --- 0.01317 0.01321 0.01420 0.01435 0.01459 + Eigenvalues --- 0.01535 0.01607 0.01639 0.01689 0.01730 + Eigenvalues --- 0.01753 0.01771 0.01783 0.01793 0.01794 + Eigenvalues --- 0.01801 0.01819 0.01837 0.01840 0.01885 + Eigenvalues --- 0.01895 0.01965 0.01980 0.01997 0.02001 + Eigenvalues --- 0.02004 0.02011 0.02015 0.02032 0.02060 + Eigenvalues --- 0.02065 0.02065 0.02091 0.02102 0.02105 + Eigenvalues --- 0.02119 0.02124 0.02134 0.02136 0.02140 + Eigenvalues --- 0.02148 0.02153 0.02156 0.02161 0.02164 + Eigenvalues --- 0.02171 0.02174 0.02177 0.02179 0.02185 + Eigenvalues --- 0.02212 0.02229 0.02253 0.02260 0.02270 + Eigenvalues --- 0.02282 0.02427 0.02665 0.02723 0.02846 + Eigenvalues --- 0.02901 0.03097 0.03371 0.03586 0.03654 + Eigenvalues --- 0.03710 0.03950 0.04074 0.04259 0.04358 + Eigenvalues --- 0.04463 0.04523 0.04589 0.04661 0.04743 + Eigenvalues --- 0.04773 0.04871 0.04932 0.04945 0.05075 + Eigenvalues --- 0.05122 0.05161 0.05208 0.05257 0.05316 + Eigenvalues --- 0.05337 0.05349 0.05413 0.05435 0.05453 + Eigenvalues --- 0.05467 0.05495 0.05540 0.05559 0.05588 + Eigenvalues --- 0.05592 0.05657 0.05670 0.05674 0.05740 + Eigenvalues --- 0.05770 0.05798 0.05922 0.05976 0.06080 + Eigenvalues --- 0.06154 0.06281 0.06360 0.06462 0.06518 + Eigenvalues --- 0.06872 0.06928 0.06983 0.07142 0.07357 + Eigenvalues --- 0.07493 0.07556 0.07651 0.07861 0.07911 + Eigenvalues --- 0.07955 0.08200 0.08276 0.08382 0.08492 + Eigenvalues --- 0.08906 0.09248 0.09467 0.09899 0.10208 + Eigenvalues --- 0.10796 0.11213 0.11263 0.11329 0.11499 + Eigenvalues --- 0.11758 0.11999 0.12683 0.13020 0.13547 + Eigenvalues --- 0.13615 0.13867 0.14450 0.14666 0.15131 + Eigenvalues --- 0.15628 0.15727 0.15914 0.15977 0.15984 + Eigenvalues --- 0.15986 0.15990 0.15992 0.15992 0.15993 + Eigenvalues --- 0.15994 0.15995 0.15997 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16012 + Eigenvalues --- 0.16024 0.16088 0.16122 0.16648 0.17619 + Eigenvalues --- 0.17941 0.18191 0.18700 0.19237 0.19616 + Eigenvalues --- 0.20218 0.20534 0.21408 0.21540 0.21939 + Eigenvalues --- 0.21991 0.22000 0.22015 0.22273 0.22303 + Eigenvalues --- 0.22463 0.22660 0.22677 0.22706 0.22978 + Eigenvalues --- 0.23439 0.23490 0.23566 0.23726 0.24046 + Eigenvalues --- 0.24326 0.24367 0.24519 0.24652 0.24690 + Eigenvalues --- 0.24709 0.24742 0.24825 0.24892 0.24921 + Eigenvalues --- 0.24986 0.25000 0.25285 0.25544 0.25715 + Eigenvalues --- 0.26243 0.26866 0.27385 0.27496 0.28217 + Eigenvalues --- 0.28474 0.28528 0.28649 0.28762 0.28798 + Eigenvalues --- 0.29053 0.29228 0.29354 0.29365 0.29441 + Eigenvalues --- 0.29465 0.29981 0.30675 0.31128 0.31316 + Eigenvalues --- 0.32435 0.33111 0.33521 0.33528 0.33595 + Eigenvalues --- 0.33608 0.33660 0.33699 0.33762 0.33854 + Eigenvalues --- 0.33875 0.33880 0.33895 0.33909 0.33917 + Eigenvalues --- 0.33924 0.33926 0.33935 0.33948 0.33953 + Eigenvalues --- 0.33995 0.34008 0.34011 0.34016 0.34023 + Eigenvalues --- 0.34055 0.34069 0.34104 0.34108 0.34110 + Eigenvalues --- 0.34117 0.34137 0.34145 0.34152 0.34154 + Eigenvalues --- 0.34208 0.34209 0.34239 0.34262 0.34326 + Eigenvalues --- 0.34345 0.34359 0.34411 0.34473 0.34560 + Eigenvalues --- 0.34586 0.34644 0.34684 0.34796 0.34869 + Eigenvalues --- 0.34891 0.34895 0.34900 0.34927 0.34983 + Eigenvalues --- 0.34984 0.34989 0.35009 0.35015 0.35020 + Eigenvalues --- 0.35030 0.35064 0.35094 0.35118 0.35148 + Eigenvalues --- 0.35180 0.35255 0.35449 0.35511 0.35582 + Eigenvalues --- 0.35590 0.35848 0.36207 0.36365 0.36630 + Eigenvalues --- 0.36714 0.36820 0.37423 0.37793 0.38757 + Eigenvalues --- 0.39167 0.39345 0.39772 0.39899 0.39935 + Eigenvalues --- 0.40279 0.40452 0.40898 0.40998 0.41727 + Eigenvalues --- 0.41854 0.41970 0.42118 0.42303 0.42569 + Eigenvalues --- 0.42635 0.42753 0.42984 0.43094 0.43865 + Eigenvalues --- 0.44615 0.44798 0.45757 0.46534 0.46690 + Eigenvalues --- 0.46930 0.47624 0.47835 0.47861 0.48058 + Eigenvalues --- 0.48196 0.49032 0.49086 0.49153 0.49500 + Eigenvalues --- 0.49627 0.50839 0.53433 0.54311 0.54547 + Eigenvalues --- 0.57204 0.59315 0.71211 0.82778 0.95241 + Eigenvalues --- 1.22680 1.71575 3.83531 9.93420 23.80455 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.27076538D-02 EMin= 2.29378941D-03 + Quartic linear search produced a step of -0.07115. + Maximum step size ( 0.357) exceeded in Quadratic search. + -- Step size scaled by 0.909 + Iteration 1 RMS(Cart)= 0.24406994 RMS(Int)= 0.00691513 + Iteration 2 RMS(Cart)= 0.05134547 RMS(Int)= 0.00070160 + Iteration 3 RMS(Cart)= 0.00082896 RMS(Int)= 0.00063804 + Iteration 4 RMS(Cart)= 0.00000374 RMS(Int)= 0.00063803 + Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063803 + Iteration 1 RMS(Cart)= 0.00005800 RMS(Int)= 0.00000752 + Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000810 + Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000842 + ITry= 1 IFail=0 DXMaxC= 1.85D+00 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63579 0.00183 0.00027 -0.00659 -0.00636 2.62943 + R2 2.63804 0.00077 0.00013 -0.00303 -0.00292 2.63512 + R3 2.05720 -0.00003 0.00002 -0.00024 -0.00022 2.05699 + R4 2.63241 0.00050 0.00013 -0.00017 -0.00006 2.63235 + R5 2.05588 -0.00006 0.00002 -0.00017 -0.00016 2.05572 + R6 2.64792 -0.00070 -0.00050 0.00510 0.00412 2.65204 + R7 2.59769 0.00146 0.00022 -0.01076 -0.01125 2.58644 + R8 2.63018 0.00107 0.00021 -0.00495 -0.00469 2.62548 + R9 2.85760 -0.00134 -0.00041 0.01502 0.01486 2.87246 + R10 2.63800 -0.00068 0.00003 -0.00091 -0.00085 2.63715 + R11 2.04753 0.00060 0.00011 -0.00514 -0.00502 2.04250 + R12 2.05597 0.00036 0.00020 -0.00445 -0.00424 2.05173 + R13 2.72366 -0.00126 0.00017 -0.00709 -0.00687 2.71679 + R14 2.07163 -0.00163 -0.00015 0.00279 0.00263 2.07426 + R15 2.06175 0.00041 -0.00013 0.00363 0.00350 2.06525 + R16 2.89513 0.00113 -0.00119 0.04691 0.04600 2.94113 + R17 5.20880 0.00010 -0.00491 -0.00086 -0.00650 5.20230 + R18 3.96841 -0.00425 0.00000 0.00000 0.00000 3.96842 + R19 5.03470 0.00495 -0.00306 -0.06905 -0.07286 4.96184 + R20 3.96843 0.02147 0.00000 0.00000 0.00001 3.96843 + R21 2.56366 -0.00186 0.00029 -0.00140 -0.00111 2.56255 + R22 2.56298 0.00134 0.00039 -0.00103 -0.00063 2.56235 + R23 3.20099 -0.00043 -0.00007 0.00300 0.00292 3.20391 + R24 1.91602 0.00020 -0.00045 0.00879 0.00834 1.92437 + R25 2.73364 0.00244 0.00068 -0.00490 -0.00422 2.72943 + R26 1.91848 0.00158 -0.00023 0.00524 0.00501 1.92349 + R27 2.76844 -0.00060 0.00053 -0.00120 -0.00067 2.76777 + R28 2.91006 -0.00120 -0.00004 0.00177 0.00172 2.91179 + R29 2.06285 -0.00082 -0.00010 -0.00024 -0.00034 2.06252 + R30 2.90793 0.00105 0.00109 -0.00424 -0.00315 2.90478 + R31 2.88433 0.00042 -0.00012 0.00099 0.00088 2.88520 + R32 2.08127 0.00033 0.00007 -0.00120 -0.00114 2.08014 + R33 2.07433 -0.00005 0.00004 -0.00086 -0.00082 2.07351 + R34 2.88454 -0.00020 -0.00016 0.00146 0.00130 2.88584 + R35 2.07341 -0.00019 -0.00004 0.00076 0.00072 2.07412 + R36 2.07025 0.00107 0.00010 -0.00031 -0.00021 2.07004 + R37 2.90880 -0.00081 0.00002 -0.00038 -0.00037 2.90843 + R38 2.89195 -0.00037 -0.00039 0.00170 0.00131 2.89326 + R39 2.07446 -0.00016 -0.00001 0.00033 0.00031 2.07477 + R40 2.08064 -0.00003 -0.00003 0.00073 0.00070 2.08135 + R41 2.07432 -0.00003 -0.00001 0.00027 0.00026 2.07457 + R42 2.08143 -0.00009 -0.00001 0.00015 0.00014 2.08157 + R43 2.06196 0.00029 0.00007 -0.00079 -0.00072 2.06123 + R44 2.90070 0.00082 -0.00008 -0.00198 -0.00207 2.89863 + R45 2.95142 0.00079 0.00001 -0.00075 -0.00074 2.95068 + R46 2.35055 0.00092 -0.00045 0.01285 0.01240 2.36296 + R47 2.54369 -0.00138 -0.00033 0.01166 0.01133 2.55502 + R48 2.90367 -0.00028 -0.00010 0.00219 0.00209 2.90576 + R49 2.90673 -0.00429 -0.00008 -0.00218 -0.00226 2.90447 + R50 2.90731 -0.00019 0.00009 -0.00246 -0.00237 2.90494 + R51 2.07226 0.00020 0.00000 0.00029 0.00029 2.07255 + R52 2.07368 -0.00004 0.00002 -0.00013 -0.00012 2.07356 + R53 2.07297 0.00008 0.00001 -0.00022 -0.00021 2.07276 + R54 2.07986 -0.00292 0.00001 -0.00385 -0.00384 2.07601 + R55 2.06832 -0.00022 -0.00006 0.00101 0.00095 2.06927 + R56 2.07412 0.00008 0.00002 -0.00024 -0.00023 2.07390 + R57 2.07438 0.00002 -0.00001 0.00015 0.00014 2.07453 + R58 2.07264 -0.00005 0.00002 -0.00058 -0.00056 2.07208 + R59 2.07400 -0.00003 -0.00001 0.00027 0.00025 2.07425 + R60 3.15151 0.00687 -0.00220 0.03674 0.03455 3.18605 + R61 2.94164 -0.00041 -0.00005 0.00266 0.00261 2.94426 + R62 2.82719 0.00189 0.00034 0.01097 0.01130 2.83849 + R63 2.89497 0.00073 -0.00002 0.00088 0.00086 2.89584 + R64 2.89370 0.00014 -0.00020 0.00205 0.00185 2.89555 + R65 2.88220 -0.00094 -0.00002 -0.00492 -0.00499 2.87720 + R66 2.07661 -0.00008 0.00002 -0.00049 -0.00047 2.07614 + R67 2.06463 0.00032 -0.00001 0.00064 0.00064 2.06527 + R68 2.78621 -0.00023 -0.00011 0.00312 0.00300 2.78922 + R69 2.88727 -0.00057 -0.00006 -0.00529 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-0.30668 0.00005 -0.00031 -0.00907 -0.01074 -0.31742 + D365 2.95612 0.00248 -0.00485 0.06770 0.05749 3.01362 + D366 1.69004 0.00003 -0.00025 0.01179 0.01362 1.70366 + D367 -2.59176 -0.00125 -0.00014 0.00302 0.00432 -2.58744 + D368 1.72098 0.00080 -0.00094 0.00270 0.00132 1.72230 + D369 -1.29941 0.00323 -0.00548 0.07947 0.06956 -1.22985 + D370 -2.56549 0.00078 -0.00088 0.02357 0.02569 -2.53980 + D371 -0.56411 -0.00050 -0.00077 0.01480 0.01639 -0.54772 + D372 -2.54542 -0.00088 -0.00134 0.00739 0.00525 -2.54017 + D373 0.71738 0.00155 -0.00588 0.08416 0.07349 0.79087 + D374 -0.54870 -0.00090 -0.00128 0.02825 0.02962 -0.51908 + D375 1.45269 -0.00218 -0.00117 0.01948 0.02032 1.47300 + D376 -0.70624 -0.00027 0.00152 -0.02646 -0.02560 -0.73184 + D377 3.03888 0.00244 -0.00228 0.01574 0.01286 3.05174 + D378 1.55429 0.00097 0.00073 -0.02648 -0.02853 1.52575 + D379 -0.98378 0.00368 -0.00307 0.01572 0.00993 -0.97384 + D380 -2.80945 -0.00023 -0.00049 -0.00809 -0.00859 -2.81804 + D381 0.93567 0.00249 -0.00429 0.03411 0.02987 0.96554 + D382 0.55123 0.00149 -0.00135 0.03043 0.02882 0.58004 + D383 2.58744 0.00167 -0.00216 0.04835 0.04595 2.63340 + D384 -1.60900 0.00146 -0.00162 0.04026 0.03837 -1.57063 + D385 2.47265 0.00248 -0.00504 0.11234 0.10807 2.58072 + D386 -1.77432 0.00266 -0.00585 0.13026 0.12521 -1.64910 + D387 0.31242 0.00246 -0.00530 0.12217 0.11763 0.43005 + D388 -1.24308 -0.00123 0.00015 0.02104 0.02067 -1.22240 + D389 0.79314 -0.00105 -0.00066 0.03897 0.03781 0.83095 + D390 2.87988 -0.00126 -0.00011 0.03088 0.03023 2.91010 + D391 2.27171 -0.00110 0.00169 0.02660 0.02645 2.29816 + D392 -1.93101 -0.00275 0.00264 -0.03784 -0.03746 -1.96847 + D393 0.13966 -0.00212 0.00381 -0.04612 -0.04448 0.09518 + D394 -0.28054 0.00067 -0.00184 0.06527 0.06273 -0.21781 + D395 1.79993 -0.00098 -0.00089 0.00083 -0.00118 1.79874 + D396 -2.41259 -0.00036 0.00027 -0.00745 -0.00820 -2.42079 + D397 3.12334 -0.00002 0.00013 -0.00145 -0.00132 3.12203 + D398 -0.01040 0.00022 0.00008 0.00104 0.00112 -0.00928 + D399 0.00989 -0.00013 0.00000 -0.00252 -0.00253 0.00736 + D400 -3.12385 0.00011 -0.00005 -0.00004 -0.00009 -3.12394 + D401 -0.00240 -0.00017 -0.00005 -0.00063 -0.00069 -0.00308 + D402 3.13586 -0.00009 -0.00006 0.00052 0.00046 3.13632 + D403 -3.13618 0.00008 -0.00010 0.00183 0.00173 -3.13445 + D404 0.00207 0.00015 -0.00011 0.00299 0.00288 0.00495 + D405 0.01033 -0.00003 -0.00003 -0.00001 -0.00004 0.01029 + D406 -3.12791 -0.00010 -0.00002 -0.00117 -0.00119 -3.12911 + D407 3.13514 0.00025 -0.00002 0.00330 0.00328 3.13842 + D408 -0.00310 0.00017 -0.00001 0.00214 0.00213 -0.00097 + Item Value Threshold Converged? + Maximum Force 0.032269 0.000450 NO + RMS Force 0.003110 0.000300 NO + Maximum Displacement 1.852617 0.001800 NO + RMS Displacement 0.290395 0.001200 NO + Predicted change in Energy=-8.588446D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 09:05:40 2021, MaxMem= 4294967296 cpu: 29.7 elap: 2.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.08D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.396862 -4.652241 -2.447361 + 2 6 0 -3.291457 -3.769117 -3.517440 + 3 6 0 -2.506045 -2.626842 -3.380615 + 4 6 0 -1.812088 -2.354090 -2.191682 + 5 6 0 -1.948891 -3.234357 -1.125522 + 6 6 0 -2.741067 -4.376693 -1.247991 + 7 1 0 -4.010354 -5.545959 -2.546091 + 8 1 0 -3.816044 -3.942235 -4.454583 + 9 1 0 -1.431050 -3.009884 -0.203742 + 10 1 0 -2.841371 -5.056826 -0.407654 + 11 8 0 -2.431362 -1.745765 -4.425330 + 12 6 0 -2.595587 -0.386206 -3.987724 + 13 1 0 -3.575807 -0.289033 -3.503409 + 14 1 0 -2.615241 0.217550 -4.898486 + 15 17 0 -1.193437 2.670180 -3.708045 + 16 6 0 -0.893399 2.886648 0.611200 + 17 7 0 -2.020066 2.430764 0.009836 + 18 1 0 -2.053478 2.453703 -1.007690 + 19 7 0 0.125384 3.099384 -0.257930 + 20 1 0 -0.123651 2.936037 -1.231249 + 21 6 0 1.267191 4.009957 -0.147037 + 22 6 0 1.125041 5.057490 -1.268059 + 23 1 0 1.201701 4.504771 0.823584 + 24 6 0 3.819696 4.108548 -0.551472 + 25 6 0 2.358076 5.941739 -1.437765 + 26 1 0 0.938132 4.534663 -2.218527 + 27 1 0 0.227560 5.653893 -1.061186 + 28 6 0 3.589043 5.073704 -1.712235 + 29 1 0 4.666616 3.439610 -0.751289 + 30 1 0 4.090963 4.685113 0.339553 + 31 1 0 2.187441 6.656360 -2.253627 + 32 1 0 2.522213 6.537271 -0.525905 + 33 1 0 4.484681 5.691239 -1.859498 + 34 1 0 3.437254 4.509805 -2.646216 + 35 6 0 -3.238754 2.161653 0.736835 + 36 1 0 -3.254781 2.836939 1.593270 + 37 6 0 -3.176179 0.701374 1.202122 + 38 6 0 -4.502429 2.480292 -0.123208 + 39 6 0 -5.757701 2.108301 0.683211 + 40 1 0 -5.813202 1.030877 0.880533 + 41 1 0 -5.789447 2.636895 1.644254 + 42 1 0 -6.654892 2.390297 0.118742 + 43 6 0 -4.509012 1.709032 -1.452654 + 44 1 0 -3.689650 2.015549 -2.117161 + 45 1 0 -4.435062 0.628788 -1.289400 + 46 1 0 -5.441673 1.917187 -1.992314 + 47 6 0 -4.514703 3.992312 -0.400193 + 48 1 0 -4.515526 4.564905 0.536441 + 49 1 0 -3.641885 4.303307 -0.986517 + 50 1 0 -5.414150 4.263661 -0.967815 + 51 8 0 -2.805509 -0.148324 0.362972 + 52 6 0 -3.486578 -1.011873 2.993839 + 53 6 0 -3.818481 1.372948 3.541548 + 54 6 0 -3.842631 -0.814457 4.497741 + 55 6 0 -3.464796 0.627284 4.821022 + 56 1 0 -4.888101 1.622792 3.518957 + 57 1 0 -3.230304 2.284993 3.412560 + 58 1 0 -4.922150 -0.963108 4.633342 + 59 1 0 -3.322787 -1.546765 5.122512 + 60 1 0 -3.999079 1.024886 5.690541 + 61 1 0 -2.390477 0.715480 5.020467 + 62 7 0 -3.507750 0.398467 2.477414 + 63 6 0 -4.562438 -1.843898 2.287765 + 64 1 0 -4.301563 -2.024964 1.240537 + 65 1 0 -4.694507 -2.806719 2.794373 + 66 1 0 -5.518544 -1.309610 2.335514 + 67 6 0 -2.079531 -1.598156 2.837940 + 68 6 0 -1.884266 -2.933451 2.571273 + 69 6 0 -0.936253 -0.765652 3.004128 + 70 6 0 -0.582219 -3.484664 2.417229 + 71 1 0 -2.731564 -3.597465 2.436481 + 72 6 0 0.337184 -1.269784 2.897924 + 73 1 0 -1.061778 0.298814 3.181651 + 74 6 0 0.557097 -2.638043 2.586986 + 75 1 0 1.193861 -0.610331 3.029027 + 76 7 0 2.859664 2.387158 0.919906 + 77 6 0 3.221807 1.055701 0.853406 + 78 6 0 3.050885 2.852000 2.228972 + 79 6 0 3.630093 0.667210 2.126934 + 80 6 0 3.509662 1.799607 2.980629 + 81 1 0 3.757845 1.829291 4.034835 + 82 6 0 2.776951 4.239432 2.708801 + 83 1 0 3.156711 4.327156 3.732339 + 84 1 0 3.265979 5.014704 2.108935 + 85 1 0 1.701102 4.450843 2.732072 + 86 6 0 4.235368 -0.599495 2.530441 + 87 8 0 4.550705 -1.371685 1.465529 + 88 6 0 5.142706 -2.663456 1.716182 + 89 1 0 6.140986 -2.517564 2.147669 + 90 1 0 4.536842 -3.198283 2.457384 + 91 6 0 5.195993 -3.378252 0.385263 + 92 1 0 5.647162 -4.370027 0.511129 + 93 1 0 4.190960 -3.498325 -0.034382 + 94 1 0 5.796445 -2.810973 -0.336329 + 95 8 0 4.441484 -0.935694 3.685885 + 96 6 0 3.176533 0.197269 -0.342081 + 97 6 0 2.299249 -0.863895 -0.322119 + 98 6 0 4.094575 0.325880 -1.422193 + 99 6 0 2.318980 -1.860640 -1.319479 + 100 1 0 1.585082 -0.962314 0.488936 + 101 6 0 4.106898 -0.602246 -2.439102 + 102 1 0 4.804432 1.150554 -1.425332 + 103 6 0 1.474580 -3.001733 -1.244303 + 104 6 0 3.230815 -1.726393 -2.414098 + 105 1 0 4.811001 -0.500697 -3.263921 + 106 6 0 1.516870 -3.960869 -2.229284 + 107 1 0 0.796703 -3.097685 -0.398400 + 108 6 0 3.238360 -2.729776 -3.420164 + 109 6 0 2.398577 -3.819117 -3.331475 + 110 1 0 0.866578 -4.831381 -2.165642 + 111 1 0 3.926354 -2.628331 -4.258592 + 112 1 0 2.415933 -4.583142 -4.106827 + 113 6 0 2.589199 3.233070 -0.254538 + 114 1 0 2.464784 2.539961 -1.093415 + 115 16 0 -0.808620 3.130355 2.286886 + 116 6 0 -0.847251 -1.180364 -2.147180 + 117 1 0 0.086601 -1.491747 -2.631853 + 118 8 0 -0.510279 -0.723397 -0.890230 + 119 6 0 -1.468154 0.024963 -2.996690 + 120 1 0 -1.939185 0.665626 -2.237807 + 121 6 0 -0.330421 0.760128 -3.578075 + 122 6 0 0.226697 0.315231 -4.902589 + 123 1 0 0.612173 1.165660 -5.471887 + 124 1 0 1.071485 -0.362013 -4.708571 + 125 1 0 -0.506691 -0.226790 -5.506984 + 126 6 0 0.674816 1.240522 -2.541863 + 127 1 0 1.705299 1.005516 -2.803117 + 128 1 0 0.555157 2.331122 -2.595624 + 129 1 0 0.422373 0.870533 -1.549224 + 130 1 0 -1.321160 -0.469601 -0.369178 + 131 6 0 1.854182 -3.183228 2.400860 + 132 6 0 2.020503 -4.501465 2.045891 + 133 1 0 2.713148 -2.531173 2.520276 + 134 1 0 3.018265 -4.903824 1.888200 + 135 6 0 -0.375805 -4.844953 2.058523 + 136 6 0 0.894526 -5.340026 1.871252 + 137 1 0 -1.241214 -5.490344 1.920972 + 138 1 0 1.037026 -6.380656 1.585409 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0377566 0.0356300 0.0319201 + Leave Link 202 at Thu Oct 7 09:05:40 2021, MaxMem= 4294967296 cpu: 0.7 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13383.6156988673 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4111981846 Hartrees. + Nuclear repulsion after empirical dispersion term = 13383.2045006827 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7182 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 641 + GePol: Fraction of low-weight points (<1% of avg) = 8.93% + GePol: Cavity surface area = 877.538 Ang**2 + GePol: Cavity volume = 1276.301 Ang**3 + Leave Link 301 at Thu Oct 7 09:05:40 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.49D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1283 1246 1258 1268 1283 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 09:05:48 2021, MaxMem= 4294967296 cpu: 125.4 elap: 7.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 09:05:50 2021, MaxMem= 4294967296 cpu: 14.4 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.994045 0.007109 0.033483 -0.103458 Ang= 12.51 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.07015172286 + Leave Link 401 at Thu Oct 7 09:06:15 2021, MaxMem= 4294967296 cpu: 367.9 elap: 25.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 960000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 154743372. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.80D-14 for 413. + Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 6912 1796. + Iteration 1 A^-1*A deviation from unit magnitude is 1.84D-14 for 413. + Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 4525 2209. + E= -3704.92953641334 + DIIS: error= 8.01D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3704.92953641334 IErMin= 1 ErrMin= 8.01D-03 + ErrMax= 8.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01 + IDIUse=3 WtCom= 9.20D-01 WtEn= 8.01D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.499 Goal= None Shift= 0.000 + GapD= 0.499 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=6.17D-04 MaxDP=4.49D-02 OVMax= 6.68D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.17D-04 CP: 9.97D-01 + E= -3705.18295468587 Delta-E= -0.253418272532 Rises=F Damp=F + DIIS: error= 9.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.18295468587 IErMin= 2 ErrMin= 9.45D-04 + ErrMax= 9.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.47D-01 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.45D-03 + Coeff-Com: -0.555D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.550D-01 0.105D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.09D-04 MaxDP=1.15D-02 DE=-2.53D-01 OVMax= 1.44D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.06D-04 CP: 9.97D-01 1.04D+00 + E= -3705.18400123070 Delta-E= -0.001046544829 Rises=F Damp=F + DIIS: error= 6.47D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.18400123070 IErMin= 3 ErrMin= 6.47D-04 + ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 1.91D-03 + IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01 + Coeff-Com: -0.398D-01 0.605D+00 0.434D+00 + Coeff-En: 0.000D+00 0.342D+00 0.658D+00 + Coeff: -0.112D-01 0.417D+00 0.595D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=8.25D-05 MaxDP=1.14D-02 DE=-1.05D-03 OVMax= 1.68D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.15D-05 CP: 9.97D-01 1.06D+00 4.04D-01 + E= -3705.18514441859 Delta-E= -0.001143187896 Rises=F Damp=F + DIIS: error= 4.65D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.18514441859 IErMin= 4 ErrMin= 4.65D-04 + ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 1.91D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 + Coeff-Com: -0.145D-01 0.185D+00 0.405D+00 0.424D+00 + Coeff-En: 0.000D+00 0.000D+00 0.372D+00 0.628D+00 + Coeff: -0.145D-01 0.184D+00 0.405D+00 0.425D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=3.68D-05 MaxDP=4.07D-03 DE=-1.14D-03 OVMax= 7.78D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.50D-05 CP: 9.97D-01 1.05D+00 6.15D-01 5.15D-01 + E= -3705.18637213313 Delta-E= -0.001227714532 Rises=F Damp=F + DIIS: error= 8.94D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.18637213313 IErMin= 5 ErrMin= 8.94D-05 + ErrMax= 8.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.28D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.317D-02 0.262D-01 0.184D+00 0.260D+00 0.532D+00 + Coeff: -0.317D-02 0.262D-01 0.184D+00 0.260D+00 0.532D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=7.79D-06 MaxDP=9.72D-04 DE=-1.23D-03 OVMax= 1.68D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.74D-06 CP: 9.97D-01 1.05D+00 6.21D-01 5.80D-01 6.54D-01 + E= -3705.18640397608 Delta-E= -0.000031842952 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.18640397608 IErMin= 6 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 3.77D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-03-0.125D-01 0.555D-01 0.102D+00 0.343D+00 0.513D+00 + Coeff: 0.239D-03-0.125D-01 0.555D-01 0.102D+00 0.343D+00 0.513D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=3.59D-04 DE=-3.18D-05 OVMax= 5.81D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.32D-06 CP: 9.97D-01 1.05D+00 6.28D-01 5.85D-01 6.96D-01 + CP: 5.58D-01 + E= -3705.18640927327 Delta-E= -0.000005297192 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.18640927327 IErMin= 7 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 6.39D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-03-0.946D-02 0.162D-01 0.361D-01 0.152D+00 0.294D+00 + Coeff-Com: 0.510D+00 + Coeff: 0.398D-03-0.946D-02 0.162D-01 0.361D-01 0.152D+00 0.294D+00 + Coeff: 0.510D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=7.13D-07 MaxDP=7.71D-05 DE=-5.30D-06 OVMax= 1.61D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.77D-07 CP: 9.97D-01 1.05D+00 6.29D-01 5.85D-01 7.02D-01 + CP: 5.90D-01 6.30D-01 + E= -3705.18640967353 Delta-E= -0.000000400261 Rises=F Damp=F + DIIS: error= 4.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.18640967353 IErMin= 8 ErrMin= 4.88D-06 + ErrMax= 4.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 4.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-03-0.373D-02 0.234D-02 0.786D-02 0.438D-01 0.103D+00 + Coeff-Com: 0.285D+00 0.562D+00 + Coeff: 0.189D-03-0.373D-02 0.234D-02 0.786D-02 0.438D-01 0.103D+00 + Coeff: 0.285D+00 0.562D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=2.37D-07 MaxDP=3.40D-05 DE=-4.00D-07 OVMax= 4.87D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.67D-07 CP: 9.97D-01 1.05D+00 6.28D-01 5.86D-01 7.03D-01 + CP: 5.96D-01 6.67D-01 6.91D-01 + E= -3705.18640971247 Delta-E= -0.000000038945 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.18640971247 IErMin= 9 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-09 BMatP= 4.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.576D-04-0.927D-03-0.700D-03-0.702D-04 0.567D-02 0.212D-01 + Coeff-Com: 0.964D-01 0.318D+00 0.560D+00 + Coeff: 0.576D-04-0.927D-03-0.700D-03-0.702D-04 0.567D-02 0.212D-01 + Coeff: 0.964D-01 0.318D+00 0.560D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=8.40D-08 MaxDP=1.15D-05 DE=-3.89D-08 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.19D-08 CP: 9.97D-01 1.05D+00 6.28D-01 5.85D-01 7.05D-01 + CP: 5.96D-01 6.76D-01 7.43D-01 7.49D-01 + E= -3705.18640971714 Delta-E= -0.000000004664 Rises=F Damp=F + DIIS: error= 5.75D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.18640971714 IErMin=10 ErrMin= 5.75D-07 + ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 6.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.592D-05 0.839D-06-0.708D-03-0.110D-02-0.285D-02-0.226D-02 + Coeff-Com: 0.142D-01 0.101D+00 0.312D+00 0.579D+00 + Coeff: 0.592D-05 0.839D-06-0.708D-03-0.110D-02-0.285D-02-0.226D-02 + Coeff: 0.142D-01 0.101D+00 0.312D+00 0.579D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=3.30D-08 MaxDP=4.56D-06 DE=-4.66D-09 OVMax= 6.24D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.03D-08 CP: 9.97D-01 1.05D+00 6.28D-01 5.85D-01 7.04D-01 + CP: 5.98D-01 6.81D-01 7.57D-01 7.87D-01 6.77D-01 + E= -3705.18640971731 Delta-E= -0.000000000167 Rises=F Damp=F + DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.18640971731 IErMin=11 ErrMin= 2.10D-07 + ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 7.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-05 0.875D-04-0.351D-03-0.635D-03-0.221D-02-0.337D-02 + Coeff-Com: -0.886D-03 0.293D-01 0.129D+00 0.340D+00 0.509D+00 + Coeff: -0.177D-05 0.875D-04-0.351D-03-0.635D-03-0.221D-02-0.337D-02 + Coeff: -0.886D-03 0.293D-01 0.129D+00 0.340D+00 0.509D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.09D-08 MaxDP=1.36D-06 DE=-1.67D-10 OVMax= 2.59D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 6.97D-09 CP: 9.97D-01 1.05D+00 6.28D-01 5.86D-01 7.04D-01 + CP: 5.97D-01 6.82D-01 7.60D-01 7.95D-01 7.20D-01 + CP: 6.44D-01 + E= -3705.18640971833 Delta-E= -0.000000001022 Rises=F Damp=F + DIIS: error= 6.11D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -3705.18640971833 IErMin=12 ErrMin= 6.11D-08 + ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 9.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-05 0.476D-04-0.111D-03-0.219D-03-0.870D-03-0.157D-02 + Coeff-Com: -0.202D-02 0.474D-02 0.345D-01 0.119D+00 0.272D+00 0.575D+00 + Coeff: -0.160D-05 0.476D-04-0.111D-03-0.219D-03-0.870D-03-0.157D-02 + Coeff: -0.202D-02 0.474D-02 0.345D-01 0.119D+00 0.272D+00 0.575D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=3.21D-09 MaxDP=4.57D-07 DE=-1.02D-09 OVMax= 5.78D-07 + + Error on total polarization charges = 0.01445 + SCF Done: E(RB3LYP) = -3705.18640972 A.U. after 12 cycles + NFock= 12 Conv=0.32D-08 -V/T= 2.0041 + KE= 3.690059475257D+03 PE=-3.542857269406D+04 EE= 1.465012230840D+04 + Leave Link 502 at Thu Oct 7 09:34:04 2021, MaxMem= 4294967296 cpu: 25568.4 elap: 1668.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 239 + Leave Link 701 at Thu Oct 7 09:34:28 2021, MaxMem= 4294967296 cpu: 376.9 elap: 24.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 09:34:28 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 09:38:40 2021, MaxMem= 4294967296 cpu: 3933.7 elap: 251.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.77307149D+00 9.37814716D-01-1.56176660D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000700514 -0.001630180 -0.001069431 + 2 6 0.000028642 0.000837282 0.001402865 + 3 6 -0.001163074 -0.000585695 -0.003048202 + 4 6 -0.005994988 -0.000100018 0.000996889 + 5 6 0.002561305 -0.002294550 -0.000013596 + 6 6 -0.000911544 0.000086759 -0.002366196 + 7 1 -0.000130284 -0.000166734 -0.000268713 + 8 1 -0.000213248 0.000387838 0.000169498 + 9 1 -0.000666821 -0.000142559 -0.003756624 + 10 1 -0.000078963 -0.000808567 -0.001828982 + 11 8 0.001227919 0.002036116 0.005637366 + 12 6 -0.010614025 -0.002563235 -0.007534826 + 13 1 -0.000771819 -0.000799734 -0.001505594 + 14 1 -0.002963186 0.001479823 -0.001256963 + 15 17 0.020189736 0.000140416 0.025933270 + 16 6 -0.003302817 0.003602870 0.001319498 + 17 7 -0.001391644 0.006534251 0.003192420 + 18 1 0.000975096 -0.001074544 -0.003429380 + 19 7 0.002575404 0.004035931 0.001359888 + 20 1 0.000245178 0.000708167 -0.006689625 + 21 6 0.004643704 0.001757691 -0.004532474 + 22 6 -0.000497152 0.000398916 -0.000834676 + 23 1 0.000911432 -0.000031249 0.000777111 + 24 6 0.000137278 0.000134951 0.000692855 + 25 6 -0.000891053 -0.000900991 -0.000291746 + 26 1 -0.000085139 0.000134575 0.000059729 + 27 1 0.000007605 0.000119919 0.000097623 + 28 6 0.000728033 0.000537313 -0.000121026 + 29 1 0.000141674 0.000260876 0.000147745 + 30 1 0.000088378 0.000223121 -0.000485573 + 31 1 -0.000241576 -0.000354574 -0.000007241 + 32 1 0.000005179 -0.000060507 0.000242082 + 33 1 0.000308918 0.000261672 0.000011283 + 34 1 -0.000006723 0.000092751 -0.000033716 + 35 6 0.004922707 -0.002003904 -0.000605684 + 36 1 0.000077679 -0.000397557 0.000266373 + 37 6 -0.002344973 -0.004728036 0.001925536 + 38 6 0.000063408 -0.001128612 0.000390665 + 39 6 -0.000637751 -0.000048140 0.000317339 + 40 1 -0.000114779 -0.000213771 -0.000059879 + 41 1 -0.000144095 0.000104327 0.000125866 + 42 1 0.000188647 -0.000048520 0.000039847 + 43 6 0.000845254 0.000009416 0.000135206 + 44 1 0.000717158 -0.000005980 -0.000620537 + 45 1 -0.000033211 0.000226969 0.000251357 + 46 1 0.000185911 0.000161623 0.000137168 + 47 6 -0.000215678 -0.000190022 0.000043729 + 48 1 0.000046852 0.000092878 0.000088898 + 49 1 -0.000167692 0.000253466 -0.000001309 + 50 1 -0.000160151 -0.000018414 0.000086660 + 51 8 0.006902169 0.001687071 -0.013658858 + 52 6 -0.001531010 0.000007893 0.002378788 + 53 6 0.001633290 0.001305861 0.000192345 + 54 6 -0.000823627 -0.001376925 0.000746695 + 55 6 -0.000914462 -0.000186309 0.000232084 + 56 1 -0.000109333 0.000239688 0.000294532 + 57 1 0.000109749 -0.000745637 0.000131471 + 58 1 0.000017119 0.000249565 0.000259058 + 59 1 0.000265962 -0.000623312 0.000218624 + 60 1 0.000181719 0.000037419 0.000118353 + 61 1 -0.000122548 -0.000042304 -0.000235588 + 62 7 -0.002024471 -0.001392288 0.006981619 + 63 6 -0.000379413 0.000651820 0.000501940 + 64 1 0.000092342 0.000493385 -0.000203721 + 65 1 0.000065633 0.000157338 -0.000042230 + 66 1 -0.000008894 0.000041533 0.000320179 + 67 6 -0.001036685 0.002374428 -0.000322909 + 68 6 -0.001328538 -0.001922239 0.001201734 + 69 6 0.000096326 0.000400665 0.000424764 + 70 6 0.001175797 0.000066016 0.000507951 + 71 1 0.000619976 -0.001300250 0.000472729 + 72 6 0.000018283 0.000270548 -0.000140573 + 73 1 -0.000074479 0.000059075 0.000197024 + 74 6 0.000125436 -0.000325982 0.000417823 + 75 1 0.000045470 0.000289852 0.000550335 + 76 7 -0.000700440 0.001550682 -0.000941831 + 77 6 -0.003367421 0.002954377 0.001877321 + 78 6 -0.000186237 0.001265120 -0.001164610 + 79 6 -0.002142886 0.000087017 -0.001419135 + 80 6 0.000920299 0.000758793 -0.000589992 + 81 1 0.000122605 0.000118574 -0.000037345 + 82 6 0.000777414 -0.000178433 -0.000716363 + 83 1 0.000098486 -0.000002297 0.000007719 + 84 1 -0.000205616 0.000058569 0.000113059 + 85 1 0.000081163 0.000156173 -0.000753374 + 86 6 0.001852386 0.000411224 0.000911607 + 87 8 -0.002542037 -0.001654658 -0.003520529 + 88 6 -0.001922302 0.000179877 0.000332770 + 89 1 0.000057888 0.000277673 -0.000110963 + 90 1 -0.002467392 -0.000083832 0.000627030 + 91 6 0.000340862 -0.000538774 0.000153376 + 92 1 -0.000087903 -0.000197814 -0.000048884 + 93 1 -0.000043026 0.000023464 -0.000263047 + 94 1 0.000036407 0.000050994 -0.000257212 + 95 8 -0.001230697 -0.000775682 0.001048375 + 96 6 0.001828931 0.001624273 0.001960300 + 97 6 0.001088244 -0.000998767 -0.001975518 + 98 6 0.002498537 -0.000506396 -0.000585170 + 99 6 -0.000770331 -0.000907956 0.000402748 + 100 1 -0.001481896 -0.000029908 0.000751370 + 101 6 0.001642460 -0.000339568 -0.000912021 + 102 1 0.000028918 -0.000018844 0.000227048 + 103 6 -0.002531617 -0.001903189 0.000040971 + 104 6 -0.000684005 0.001370809 0.000567819 + 105 1 0.000070480 -0.000171437 0.000014736 + 106 6 -0.000232261 -0.000384553 -0.000608116 + 107 1 -0.002353038 -0.000240509 0.001772607 + 108 6 0.000432804 0.000131472 -0.000027290 + 109 6 0.000025212 0.000648252 -0.000846568 + 110 1 0.000238840 0.000305379 0.000369793 + 111 1 0.000091034 -0.000210508 0.000207050 + 112 1 0.000082896 0.000002088 0.000012613 + 113 6 -0.003004985 -0.006182064 0.000853695 + 114 1 -0.001381384 -0.000083795 -0.001168581 + 115 16 -0.005807126 0.001528064 0.000078737 + 116 6 0.025174306 0.005829694 0.021855265 + 117 1 0.001365474 -0.001232484 -0.000917992 + 118 8 0.005083902 -0.003953172 -0.023072127 + 119 6 0.020088377 -0.011128356 -0.008853831 + 120 1 -0.002670367 -0.006815659 0.001801734 + 121 6 -0.007086141 0.029565167 -0.002140732 + 122 6 0.002333768 0.000871961 0.001243510 + 123 1 -0.001556003 0.000006549 -0.000242642 + 124 1 0.000986840 0.000280078 -0.001360121 + 125 1 -0.000174391 0.001689011 0.000735265 + 126 6 -0.010286782 0.007623685 0.008957880 + 127 1 -0.002641706 -0.006473692 -0.000333370 + 128 1 -0.019956770 -0.014858736 -0.008160533 + 129 1 -0.005060104 0.000009205 0.001979233 + 130 1 -0.002485945 -0.004546929 0.006376438 + 131 6 0.000702021 0.001298384 -0.000040054 + 132 6 0.000380336 0.000208292 -0.000103955 + 133 1 0.003708578 -0.001062816 -0.001136822 + 134 1 -0.000141614 -0.000332510 -0.000039927 + 135 6 0.000561958 0.000768979 -0.000049647 + 136 6 -0.000059106 -0.000466044 0.000044563 + 137 1 0.000774578 -0.000185420 0.000000730 + 138 1 0.000008491 0.000070198 0.000041994 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029565167 RMS 0.004011701 + Leave Link 716 at Thu Oct 7 09:38:40 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.118795448 RMS 0.009929643 + Search for a local minimum. + Step number 23 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .98991D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 19 18 17 21 23 + 22 + DE= 1.18D-02 DEPred=-8.59D-03 R=-1.37D+00 + Trust test=-1.37D+00 RLast= 5.93D-01 DXMaxT set to 1.78D-01 + ITU= -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 + ITU= 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00257 0.00266 0.00273 0.00282 + Eigenvalues --- 0.00339 0.00358 0.00377 0.00412 0.00436 + Eigenvalues --- 0.00499 0.00603 0.00631 0.00680 0.00696 + Eigenvalues --- 0.00856 0.00901 0.00948 0.01027 0.01065 + Eigenvalues --- 0.01103 0.01118 0.01187 0.01229 0.01312 + Eigenvalues --- 0.01327 0.01403 0.01428 0.01437 0.01538 + Eigenvalues --- 0.01639 0.01646 0.01680 0.01709 0.01740 + Eigenvalues --- 0.01769 0.01777 0.01787 0.01793 0.01801 + Eigenvalues --- 0.01814 0.01830 0.01863 0.01888 0.01893 + Eigenvalues --- 0.01926 0.01975 0.01990 0.02000 0.02003 + Eigenvalues --- 0.02011 0.02014 0.02022 0.02054 0.02063 + Eigenvalues --- 0.02065 0.02093 0.02101 0.02105 0.02116 + Eigenvalues --- 0.02121 0.02124 0.02134 0.02137 0.02145 + Eigenvalues --- 0.02149 0.02153 0.02155 0.02162 0.02164 + Eigenvalues --- 0.02170 0.02171 0.02178 0.02184 0.02207 + Eigenvalues --- 0.02218 0.02230 0.02254 0.02257 0.02275 + Eigenvalues --- 0.02286 0.02498 0.02660 0.02756 0.02877 + Eigenvalues --- 0.03100 0.03164 0.03603 0.03642 0.03691 + Eigenvalues --- 0.03882 0.04071 0.04181 0.04257 0.04460 + Eigenvalues --- 0.04491 0.04584 0.04658 0.04718 0.04773 + Eigenvalues --- 0.04838 0.04874 0.04936 0.05055 0.05097 + Eigenvalues --- 0.05118 0.05166 0.05233 0.05258 0.05319 + Eigenvalues --- 0.05368 0.05386 0.05407 0.05443 0.05475 + Eigenvalues --- 0.05500 0.05542 0.05553 0.05596 0.05600 + Eigenvalues --- 0.05658 0.05667 0.05737 0.05743 0.05769 + Eigenvalues --- 0.05801 0.05840 0.05922 0.05996 0.06092 + Eigenvalues --- 0.06199 0.06267 0.06381 0.06525 0.06673 + Eigenvalues --- 0.06828 0.06875 0.06963 0.07161 0.07255 + Eigenvalues --- 0.07491 0.07551 0.07568 0.07933 0.07955 + Eigenvalues --- 0.07960 0.08259 0.08340 0.08472 0.08600 + Eigenvalues --- 0.08768 0.08978 0.09292 0.10200 0.10480 + Eigenvalues --- 0.10767 0.11171 0.11203 0.11316 0.11660 + Eigenvalues --- 0.11994 0.12013 0.12569 0.13361 0.13510 + Eigenvalues --- 0.13621 0.14289 0.14423 0.14705 0.15220 + Eigenvalues --- 0.15591 0.15778 0.15896 0.15966 0.15983 + Eigenvalues --- 0.15988 0.15991 0.15992 0.15994 0.15994 + Eigenvalues --- 0.15996 0.15996 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16010 0.16013 + Eigenvalues --- 0.16022 0.16039 0.16163 0.16369 0.17282 + Eigenvalues --- 0.17595 0.17961 0.18526 0.18687 0.18845 + Eigenvalues --- 0.20243 0.20315 0.21394 0.21513 0.21888 + Eigenvalues --- 0.21979 0.21995 0.22000 0.22223 0.22294 + Eigenvalues --- 0.22348 0.22655 0.22676 0.22686 0.22878 + Eigenvalues --- 0.23427 0.23457 0.23524 0.23756 0.23952 + Eigenvalues --- 0.24332 0.24364 0.24442 0.24589 0.24694 + Eigenvalues --- 0.24731 0.24746 0.24834 0.24883 0.24898 + Eigenvalues --- 0.24999 0.25023 0.25087 0.25558 0.26184 + Eigenvalues --- 0.26378 0.26763 0.27432 0.27705 0.28192 + Eigenvalues --- 0.28422 0.28539 0.28650 0.28792 0.29026 + Eigenvalues --- 0.29161 0.29275 0.29351 0.29406 0.29453 + Eigenvalues --- 0.29509 0.30252 0.30826 0.31130 0.31314 + Eigenvalues --- 0.32534 0.33046 0.33123 0.33521 0.33528 + Eigenvalues --- 0.33602 0.33660 0.33697 0.33788 0.33803 + Eigenvalues --- 0.33858 0.33876 0.33882 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33928 0.33930 0.33948 0.33952 + Eigenvalues --- 0.33992 0.34008 0.34010 0.34019 0.34023 + Eigenvalues --- 0.34055 0.34069 0.34106 0.34108 0.34112 + Eigenvalues --- 0.34122 0.34134 0.34142 0.34153 0.34160 + Eigenvalues --- 0.34207 0.34209 0.34234 0.34239 0.34279 + Eigenvalues --- 0.34345 0.34378 0.34422 0.34534 0.34561 + Eigenvalues --- 0.34618 0.34644 0.34694 0.34795 0.34870 + Eigenvalues --- 0.34889 0.34896 0.34900 0.34927 0.34983 + Eigenvalues --- 0.34989 0.34990 0.35010 0.35015 0.35023 + Eigenvalues --- 0.35049 0.35085 0.35103 0.35118 0.35153 + Eigenvalues --- 0.35214 0.35235 0.35411 0.35459 0.35543 + Eigenvalues --- 0.35590 0.35702 0.36057 0.36452 0.36597 + Eigenvalues --- 0.36701 0.36754 0.36960 0.37434 0.38809 + Eigenvalues --- 0.39168 0.39281 0.39590 0.39791 0.39904 + Eigenvalues --- 0.40239 0.40318 0.40893 0.40948 0.41529 + Eigenvalues --- 0.41841 0.41963 0.42113 0.42287 0.42552 + Eigenvalues --- 0.42701 0.42754 0.42863 0.43086 0.43837 + Eigenvalues --- 0.44612 0.44726 0.45627 0.46513 0.46834 + Eigenvalues --- 0.46956 0.47576 0.47818 0.47849 0.48025 + Eigenvalues --- 0.48228 0.49031 0.49092 0.49156 0.49516 + Eigenvalues --- 0.49619 0.51851 0.53670 0.54321 0.55395 + Eigenvalues --- 0.57452 0.60883 0.72655 0.85410 0.95243 + Eigenvalues --- 1.54618 2.40796 3.84138 9.94845 23.62483 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.86873504D-02 EMin= 2.29640801D-03 + Quartic linear search produced a step of -0.70815. + Maximum step size ( 0.178) exceeded in Quadratic search. + -- Step size scaled by 0.506 + Iteration 1 RMS(Cart)= 0.20024227 RMS(Int)= 0.00268022 + Iteration 2 RMS(Cart)= 0.01195177 RMS(Int)= 0.00045144 + Iteration 3 RMS(Cart)= 0.00004103 RMS(Int)= 0.00045127 + Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00045127 + Iteration 1 RMS(Cart)= 0.00012974 RMS(Int)= 0.00005639 + Iteration 2 RMS(Cart)= 0.00004655 RMS(Int)= 0.00006301 + Iteration 3 RMS(Cart)= 0.00002170 RMS(Int)= 0.00007012 + Iteration 4 RMS(Cart)= 0.00001043 RMS(Int)= 0.00007420 + Iteration 5 RMS(Cart)= 0.00000504 RMS(Int)= 0.00007630 + Iteration 6 RMS(Cart)= 0.00000243 RMS(Int)= 0.00007734 + Iteration 7 RMS(Cart)= 0.00000118 RMS(Int)= 0.00007785 + Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00007809 + ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62943 0.00473 0.00450 0.00312 0.00766 2.63709 + R2 2.63512 0.00155 0.00206 0.00193 0.00401 2.63913 + R3 2.05699 0.00004 0.00015 -0.00012 0.00004 2.05702 + R4 2.63235 0.00144 0.00004 0.00123 0.00130 2.63365 + R5 2.05572 -0.00004 0.00011 -0.00006 0.00005 2.05577 + R6 2.65204 -0.00280 -0.00292 -0.00250 -0.00505 2.64699 + R7 2.58644 0.00424 0.00797 0.00147 0.01014 2.59659 + R8 2.62548 0.00613 0.00332 0.00384 0.00712 2.63260 + R9 2.87246 -0.00402 -0.01053 -0.00362 -0.01451 2.85795 + R10 2.63715 -0.00086 0.00060 -0.00134 -0.00077 2.63638 + R11 2.04250 0.00343 0.00356 0.00317 0.00673 2.04923 + R12 2.05173 0.00194 0.00300 0.00093 0.00394 2.05567 + R13 2.71679 -0.00261 0.00487 -0.00069 0.00428 2.72106 + R14 2.07426 -0.00017 -0.00186 -0.00101 -0.00287 2.07139 + R15 2.06525 -0.00033 -0.00248 0.00168 -0.00080 2.06446 + R16 2.94113 -0.01183 -0.03257 -0.00330 -0.03604 2.90509 + R17 5.20230 0.00754 0.00461 0.09709 0.09964 5.30194 + R18 3.96842 -0.01065 0.00000 0.00000 0.00001 3.96843 + R19 4.96184 0.01115 0.05159 0.03950 0.08944 5.05128 + R20 3.96843 0.01993 0.00000 0.00000 -0.00001 3.96842 + R21 2.56255 0.02145 0.00079 0.00263 0.00342 2.56596 + R22 2.56235 -0.00323 0.00045 0.00228 0.00273 2.56508 + R23 3.20391 0.00065 -0.00207 -0.00102 -0.00309 3.20082 + R24 1.92437 -0.00333 -0.00591 0.00022 -0.00568 1.91868 + R25 2.72943 0.00896 0.00299 0.00816 0.01114 2.74057 + R26 1.92349 -0.00638 -0.00355 0.00218 -0.00137 1.92212 + R27 2.76777 0.00778 0.00048 0.00014 0.00062 2.76839 + R28 2.91179 0.00144 -0.00122 -0.00025 -0.00148 2.91031 + R29 2.06252 -0.00066 0.00024 -0.00100 -0.00076 2.06175 + R30 2.90478 0.02399 0.00223 0.01352 0.01573 2.92051 + R31 2.88520 -0.00172 -0.00062 -0.00092 -0.00154 2.88366 + R32 2.08014 -0.00004 0.00080 0.00050 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-0.00434 + D346 -3.14039 0.00052 -0.00023 0.00025 0.00001 -3.14037 + D347 3.13397 0.00003 0.00706 -0.00766 -0.00061 3.13336 + D348 -0.00220 0.00031 0.00645 -0.00693 -0.00048 -0.00268 + D349 -0.01690 -0.00053 -0.00026 0.00309 0.00284 -0.01406 + D350 3.13478 -0.00016 -0.00004 0.00075 0.00071 3.13548 + D351 3.10802 -0.00126 -0.00062 0.00678 0.00616 3.11418 + D352 -0.02349 -0.00089 -0.00041 0.00444 0.00403 -0.01946 + D353 0.01712 0.00041 -0.00026 -0.00262 -0.00288 0.01424 + D354 -3.13428 0.00008 -0.00023 0.00015 -0.00007 -3.13435 + D355 -3.12989 0.00012 0.00035 -0.00336 -0.00301 -3.13290 + D356 0.00189 -0.00021 0.00039 -0.00058 -0.00020 0.00170 + D357 -0.00616 -0.00026 0.00018 0.00125 0.00143 -0.00473 + D358 -3.13791 0.00007 0.00014 -0.00154 -0.00140 -3.13930 + D359 3.12518 -0.00063 -0.00004 0.00364 0.00361 3.12878 + D360 -0.00657 -0.00030 -0.00007 0.00085 0.00078 -0.00579 + D361 -0.98573 0.00552 0.02394 -0.04961 -0.02509 -1.01082 + D362 -3.08552 0.02106 0.07353 -0.03739 0.03573 -3.04979 + 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-0.00023 0.00070 3.12273 + D398 -0.00928 0.00000 -0.00079 0.00178 0.00098 -0.00829 + D399 0.00736 -0.00032 0.00179 -0.00267 -0.00089 0.00648 + D400 -3.12394 -0.00040 0.00006 -0.00067 -0.00061 -3.12455 + D401 -0.00308 -0.00027 0.00049 -0.00099 -0.00050 -0.00358 + D402 3.13632 -0.00003 -0.00033 -0.00015 -0.00048 3.13584 + D403 -3.13445 -0.00034 -0.00123 0.00101 -0.00021 -3.13466 + D404 0.00495 -0.00010 -0.00204 0.00185 -0.00019 0.00476 + D405 0.01029 0.00011 0.00003 -0.00031 -0.00028 0.01001 + D406 -3.12911 -0.00013 0.00084 -0.00115 -0.00030 -3.12941 + D407 3.13842 0.00033 -0.00232 0.00300 0.00068 3.13910 + D408 -0.00097 0.00009 -0.00151 0.00216 0.00065 -0.00032 + Item Value Threshold Converged? + Maximum Force 0.118795 0.000450 NO + RMS Force 0.009899 0.000300 NO + Maximum Displacement 1.106962 0.001800 NO + RMS Displacement 0.209198 0.001200 NO + Predicted change in Energy=-1.149253D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 09:39:10 2021, MaxMem= 4294967296 cpu: 448.4 elap: 30.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.45D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.603121 -4.286530 -1.566110 + 2 6 0 -4.410744 -3.597461 -2.764261 + 3 6 0 -3.400529 -2.640555 -2.842369 + 4 6 0 -2.575582 -2.364387 -1.744539 + 5 6 0 -2.793852 -3.045534 -0.549064 + 6 6 0 -3.806870 -4.000155 -0.455086 + 7 1 0 -5.390474 -5.035041 -1.497504 + 8 1 0 -5.034662 -3.780937 -3.636340 + 9 1 0 -2.164397 -2.814156 0.303105 + 10 1 0 -3.970565 -4.525199 0.483461 + 11 8 0 -3.219432 -1.937149 -4.008753 + 12 6 0 -3.047585 -0.531191 -3.749648 + 13 1 0 -3.939432 -0.173203 -3.222432 + 14 1 0 -3.017194 -0.048480 -4.729211 + 15 17 0 -1.128221 2.200624 -4.149343 + 16 6 0 -0.444487 2.980682 0.339476 + 17 7 0 -1.656583 2.636940 -0.166904 + 18 1 0 -1.741461 2.555901 -1.175423 + 19 7 0 0.561598 2.957081 -0.571411 + 20 1 0 0.267297 2.729863 -1.518161 + 21 6 0 1.799839 3.739456 -0.543519 + 22 6 0 1.753598 4.674370 -1.766472 + 23 1 0 1.786235 4.339035 0.367892 + 24 6 0 4.348772 3.544570 -0.965921 + 25 6 0 3.064300 5.410093 -2.029827 + 26 1 0 1.505316 4.076405 -2.657533 + 27 1 0 0.922263 5.376324 -1.622955 + 28 6 0 4.198061 4.402979 -2.218475 + 29 1 0 5.125381 2.781135 -1.100719 + 30 1 0 4.686459 4.179497 -0.138460 + 31 1 0 2.953776 6.048631 -2.915810 + 32 1 0 3.298078 6.077914 -1.186043 + 33 1 0 5.146976 4.911575 -2.432678 + 34 1 0 3.978284 3.764562 -3.088662 + 35 6 0 -2.874029 2.642203 0.621142 + 36 1 0 -2.739730 3.399916 1.393600 + 37 6 0 -3.028392 1.256846 1.264223 + 38 6 0 -4.115501 3.076688 -0.223002 + 39 6 0 -5.366113 3.011724 0.667706 + 40 1 0 -5.586979 1.986347 0.988100 + 41 1 0 -5.253587 3.636578 1.562400 + 42 1 0 -6.235973 3.381504 0.110890 + 43 6 0 -4.332334 2.185310 -1.452551 + 44 1 0 -3.515273 2.273446 -2.180005 + 45 1 0 -4.431685 1.132659 -1.169164 + 46 1 0 -5.247150 2.495369 -1.973712 + 47 6 0 -3.892496 4.530608 -0.670994 + 48 1 0 -3.743390 5.191846 0.192468 + 49 1 0 -3.016436 4.625502 -1.323772 + 50 1 0 -4.766153 4.889927 -1.229783 + 51 8 0 -2.896217 0.237312 0.565220 + 52 6 0 -3.455573 -0.197546 3.202766 + 53 6 0 -3.387411 2.245464 3.564624 + 54 6 0 -3.657166 0.159967 4.704611 + 55 6 0 -3.046906 1.549388 4.877271 + 56 1 0 -4.405992 2.656242 3.591073 + 57 1 0 -2.681911 3.042214 3.317365 + 58 1 0 -4.732282 0.186978 4.926109 + 59 1 0 -3.201427 -0.595811 5.351276 + 60 1 0 -3.444928 2.087943 5.744022 + 61 1 0 -1.958715 1.485392 4.994728 + 62 7 0 -3.309253 1.153452 2.576163 + 63 6 0 -4.692663 -0.905201 2.638837 + 64 1 0 -4.543035 -1.194730 1.593972 + 65 1 0 -4.923830 -1.799596 3.228319 + 66 1 0 -5.554622 -0.231188 2.707269 + 67 6 0 -2.160005 -0.987815 3.002542 + 68 6 0 -2.160918 -2.356533 2.851413 + 69 6 0 -0.911661 -0.303717 3.004775 + 70 6 0 -0.956732 -3.086911 2.662818 + 71 1 0 -3.093555 -2.912991 2.843248 + 72 6 0 0.273445 -0.980140 2.854804 + 73 1 0 -0.887541 0.779730 3.086110 + 74 6 0 0.290351 -2.387411 2.666983 + 75 1 0 1.214174 -0.431879 2.857428 + 76 7 0 3.273763 2.082008 0.679982 + 77 6 0 3.509645 0.721218 0.710172 + 78 6 0 3.565578 2.630279 1.937554 + 79 6 0 3.938461 0.394670 1.994527 + 80 6 0 3.953563 1.598558 2.756671 + 81 1 0 4.252666 1.687914 3.794179 + 82 6 0 3.458180 4.072477 2.309422 + 83 1 0 3.895188 4.199860 3.305622 + 84 1 0 3.996247 4.740329 1.626756 + 85 1 0 2.412796 4.398947 2.359964 + 86 6 0 4.459779 -0.884240 2.474819 + 87 8 0 4.688439 -1.753019 1.463828 + 88 6 0 5.243957 -3.044936 1.787989 + 89 1 0 6.273245 -2.908386 2.143100 + 90 1 0 4.669148 -3.490741 2.607747 + 91 6 0 5.178047 -3.869319 0.522683 + 92 1 0 5.597122 -4.866761 0.703180 + 93 1 0 4.141694 -3.977571 0.181097 + 94 1 0 5.749808 -3.390718 -0.281617 + 95 8 0 4.704163 -1.142390 3.642646 + 96 6 0 3.321608 -0.205133 -0.422492 + 97 6 0 2.342021 -1.171319 -0.328228 + 98 6 0 4.210375 -0.222153 -1.533483 + 99 6 0 2.227244 -2.204313 -1.286884 + 100 1 0 1.646278 -1.159837 0.503777 + 101 6 0 4.100741 -1.190166 -2.504066 + 102 1 0 4.997876 0.525923 -1.597578 + 103 6 0 1.267446 -3.243350 -1.151898 + 104 6 0 3.116424 -2.212966 -2.408115 + 105 1 0 4.786066 -1.196197 -3.350715 + 106 6 0 1.180684 -4.238750 -2.097135 + 107 1 0 0.604517 -3.232628 -0.292140 + 108 6 0 2.992427 -3.249634 -3.372044 + 109 6 0 2.044602 -4.237792 -3.221248 + 110 1 0 0.441117 -5.029516 -1.984892 + 111 1 0 3.664638 -3.254679 -4.229317 + 112 1 0 1.959974 -5.028428 -3.964996 + 113 6 0 3.046286 2.826115 -0.569077 + 114 1 0 2.841824 2.061698 -1.325875 + 115 16 0 -0.238068 3.393215 1.969252 + 116 6 0 -1.402509 -1.427871 -1.929127 + 117 1 0 -0.599968 -2.014329 -2.396324 + 118 8 0 -0.876896 -0.948607 -0.730056 + 119 6 0 -1.793900 -0.228406 -2.913046 + 120 1 0 -2.059415 0.575422 -2.219384 + 121 6 0 -0.595020 0.219405 -3.701591 + 122 6 0 -0.306173 -0.499104 -4.996643 + 123 1 0 0.136073 0.174874 -5.735820 + 124 1 0 0.435568 -1.281378 -4.781620 + 125 1 0 -1.189310 -0.978871 -5.426573 + 126 6 0 0.637711 0.626705 -2.904631 + 127 1 0 1.545696 0.127684 -3.249244 + 128 1 0 0.651163 1.690560 -3.157563 + 129 1 0 0.504209 0.462887 -1.834658 + 130 1 0 -1.591870 -0.483116 -0.230922 + 131 6 0 1.488562 -3.113646 2.447559 + 132 6 0 1.459619 -4.469354 2.217254 + 133 1 0 2.428116 -2.571337 2.442185 + 134 1 0 2.384035 -5.012415 2.032872 + 135 6 0 -0.953385 -4.489019 2.429619 + 136 6 0 0.226087 -5.163456 2.206114 + 137 1 0 -1.902395 -5.023131 2.418637 + 138 1 0 0.213219 -6.235444 2.017588 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0381314 0.0337495 0.0307294 + Leave Link 202 at Thu Oct 7 09:39:10 2021, MaxMem= 4294967296 cpu: 6.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13238.1935830162 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4006207301 Hartrees. + Nuclear repulsion after empirical dispersion term = 13237.7929622861 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7376 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 615 + GePol: Fraction of low-weight points (<1% of avg) = 8.34% + GePol: Cavity surface area = 901.861 Ang**2 + GePol: Cavity volume = 1294.539 Ang**3 + Leave Link 301 at Thu Oct 7 09:39:11 2021, MaxMem= 4294967296 cpu: 3.7 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.50D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1209 1205 1208 1209 1209 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 09:39:31 2021, MaxMem= 4294967296 cpu: 306.3 elap: 20.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 09:39:32 2021, MaxMem= 4294967296 cpu: 10.8 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997544 0.057338 0.000579 -0.040222 Ang= 8.03 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.996178 0.051413 -0.026728 0.065352 Ang= 10.02 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 2.92D-01 + Max alpha theta= 6.956 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 09:39:48 2021, MaxMem= 4294967296 cpu: 223.8 elap: 15.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 163216128. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1374. + Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 7357 6856. + Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 1374. + Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 7368 7366. + E= -3705.14089406773 + DIIS: error= 3.67D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.14089406773 IErMin= 1 ErrMin= 3.67D-03 + ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-02 BMatP= 3.53D-02 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.998 Goal= None Shift= 0.000 + GapD= 78.998 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.11D-04 MaxDP=1.63D-02 OVMax= 2.41D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.11D-04 CP: 1.00D+00 + E= -3705.20186655278 Delta-E= -0.060972485047 Rises=F Damp=F + DIIS: error= 5.07D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20186655278 IErMin= 2 ErrMin= 5.07D-04 + ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 3.53D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 + Coeff-Com: -0.593D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.82D-05 MaxDP=5.46D-03 DE=-6.10D-02 OVMax= 6.77D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.54D-05 CP: 1.00D+00 1.05D+00 + E= -3705.20212918532 Delta-E= -0.000262632537 Rises=F Damp=F + DIIS: error= 7.21D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20212918532 IErMin= 2 ErrMin= 5.07D-04 + ErrMax= 7.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-04 BMatP= 4.22D-04 + IDIUse=3 WtCom= 2.71D-01 WtEn= 7.29D-01 + Coeff-Com: -0.425D-01 0.636D+00 0.407D+00 + Coeff-En: 0.000D+00 0.320D+00 0.680D+00 + Coeff: -0.115D-01 0.406D+00 0.606D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.96D-05 MaxDP=6.97D-03 DE=-2.63D-04 OVMax= 9.14D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.63D-05 CP: 1.00D+00 1.07D+00 3.56D-01 + E= -3705.20229496817 Delta-E= -0.000165782854 Rises=F Damp=F + DIIS: error= 6.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20229496817 IErMin= 2 ErrMin= 5.07D-04 + ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-04 BMatP= 4.22D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 + Coeff-Com: -0.130D-01 0.162D+00 0.435D+00 0.417D+00 + Coeff-En: 0.000D+00 0.000D+00 0.432D+00 0.568D+00 + Coeff: -0.130D-01 0.161D+00 0.435D+00 0.418D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.90D-05 MaxDP=3.60D-03 DE=-1.66D-04 OVMax= 4.55D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.19D-06 CP: 1.00D+00 1.06D+00 6.43D-01 5.33D-01 + E= -3705.20268014061 Delta-E= -0.000385172436 Rises=F Damp=F + DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20268014061 IErMin= 5 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 4.22D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: -0.156D-02 0.267D-02 0.211D+00 0.263D+00 0.525D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.156D-02 0.267D-02 0.211D+00 0.262D+00 0.526D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.12D-06 MaxDP=5.07D-04 DE=-3.85D-04 OVMax= 6.02D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.97D-06 CP: 1.00D+00 1.06D+00 6.51D-01 5.75D-01 6.60D-01 + E= -3705.20268860396 Delta-E= -0.000008463350 Rises=F Damp=F + DIIS: error= 3.07D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20268860396 IErMin= 6 ErrMin= 3.07D-05 + ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.02D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.444D-03-0.155D-01 0.737D-01 0.104D+00 0.295D+00 0.542D+00 + Coeff: 0.444D-03-0.155D-01 0.737D-01 0.104D+00 0.295D+00 0.542D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=1.27D-04 DE=-8.46D-06 OVMax= 2.11D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.34D-07 CP: 1.00D+00 1.06D+00 6.56D-01 5.82D-01 6.74D-01 + CP: 5.40D-01 + E= -3705.20268928627 Delta-E= -0.000000682314 Rises=F Damp=F + DIIS: error= 6.12D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20268928627 IErMin= 7 ErrMin= 6.12D-06 + ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-08 BMatP= 8.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.415D-03-0.946D-02 0.207D-01 0.327D-01 0.116D+00 0.316D+00 + Coeff-Com: 0.523D+00 + Coeff: 0.415D-03-0.946D-02 0.207D-01 0.327D-01 0.116D+00 0.316D+00 + Coeff: 0.523D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.86D-07 MaxDP=5.42D-05 DE=-6.82D-07 OVMax= 1.02D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.34D-07 CP: 1.00D+00 1.06D+00 6.57D-01 5.81D-01 6.77D-01 + CP: 6.14D-01 5.81D-01 + E= -3705.20268937849 Delta-E= -0.000000092215 Rises=F Damp=F + DIIS: error= 2.31D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20268937849 IErMin= 8 ErrMin= 2.31D-06 + ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 9.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-03-0.392D-02 0.479D-02 0.872D-02 0.380D-01 0.129D+00 + Coeff-Com: 0.304D+00 0.519D+00 + Coeff: 0.194D-03-0.392D-02 0.479D-02 0.872D-02 0.380D-01 0.129D+00 + Coeff: 0.304D+00 0.519D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=1.77D-05 DE=-9.22D-08 OVMax= 3.67D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.49D-08 CP: 1.00D+00 1.06D+00 6.57D-01 5.82D-01 6.80D-01 + CP: 6.13D-01 6.50D-01 6.09D-01 + E= -3705.20268938742 Delta-E= -0.000000008935 Rises=F Damp=F + DIIS: error= 6.29D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20268938742 IErMin= 9 ErrMin= 6.29D-07 + ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-04-0.733D-03-0.497D-03-0.163D-03 0.335D-02 0.243D-01 + Coeff-Com: 0.919D-01 0.300D+00 0.582D+00 + Coeff: 0.457D-04-0.733D-03-0.497D-03-0.163D-03 0.335D-02 0.243D-01 + Coeff: 0.919D-01 0.300D+00 0.582D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.81D-08 MaxDP=4.84D-06 DE=-8.93D-09 OVMax= 9.94D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.89D-08 CP: 1.00D+00 1.06D+00 6.57D-01 5.82D-01 6.81D-01 + CP: 6.18D-01 6.52D-01 7.02D-01 6.53D-01 + E= -3705.20268938862 Delta-E= -0.000000001197 Rises=F Damp=F + DIIS: error= 2.55D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20268938862 IErMin=10 ErrMin= 2.55D-07 + ErrMax= 2.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-05 0.568D-04-0.868D-03-0.116D-02-0.271D-02-0.177D-02 + Coeff-Com: 0.161D-01 0.109D+00 0.329D+00 0.552D+00 + Coeff: 0.296D-05 0.568D-04-0.868D-03-0.116D-02-0.271D-02-0.177D-02 + Coeff: 0.161D-01 0.109D+00 0.329D+00 0.552D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=2.40D-06 DE=-1.20D-09 OVMax= 3.34D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.50D-09 CP: 1.00D+00 1.06D+00 6.57D-01 5.82D-01 6.81D-01 + CP: 6.18D-01 6.57D-01 7.01D-01 7.32D-01 6.40D-01 + E= -3705.20268938879 Delta-E= -0.000000000175 Rises=F Damp=F + DIIS: error= 1.17D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20268938879 IErMin=11 ErrMin= 1.17D-07 + ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-05 0.984D-04-0.475D-03-0.676D-03-0.191D-02-0.323D-02 + Coeff-Com: 0.122D-02 0.381D-01 0.145D+00 0.331D+00 0.491D+00 + Coeff: -0.216D-05 0.984D-04-0.475D-03-0.676D-03-0.191D-02-0.323D-02 + Coeff: 0.122D-02 0.381D-01 0.145D+00 0.331D+00 0.491D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.80D-09 MaxDP=7.49D-07 DE=-1.75D-10 OVMax= 1.14D-06 + + Error on total polarization charges = 0.01455 + SCF Done: E(RB3LYP) = -3705.20268939 A.U. after 11 cycles + NFock= 11 Conv=0.48D-08 -V/T= 2.0042 + KE= 3.689852637387D+03 PE=-3.513734461710D+04 EE= 1.450449632804D+04 + Leave Link 502 at Thu Oct 7 10:04:00 2021, MaxMem= 4294967296 cpu: 22012.6 elap: 1452.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 240 + Leave Link 701 at Thu Oct 7 10:04:40 2021, MaxMem= 4294967296 cpu: 600.3 elap: 40.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 10:04:40 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 10:09:02 2021, MaxMem= 4294967296 cpu: 3842.1 elap: 261.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.52929920D+00 1.35991028D+00-1.55985485D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000237816 -0.000144666 -0.000021862 + 2 6 0.000044175 0.000154274 0.000256235 + 3 6 -0.000418222 -0.000720490 -0.001266945 + 4 6 -0.001676027 -0.001270218 0.001883544 + 5 6 0.000382077 -0.000618085 -0.000493861 + 6 6 -0.000139959 0.000025759 -0.000165773 + 7 1 -0.000009660 -0.000081888 0.000005039 + 8 1 0.000005193 -0.000025528 0.000015038 + 9 1 -0.000252894 -0.000303860 -0.000038606 + 10 1 0.000050495 -0.000195338 -0.000391778 + 11 8 0.000400923 0.000770247 0.001370837 + 12 6 -0.002362025 -0.000766988 -0.000999405 + 13 1 0.000333289 0.000092579 -0.000845030 + 14 1 -0.000537153 0.000397349 -0.000546654 + 15 17 0.018989784 -0.006550234 0.015145512 + 16 6 -0.000222501 0.002436136 0.000861453 + 17 7 -0.000644138 0.004141476 0.001238221 + 18 1 0.000375880 -0.001667412 -0.000903053 + 19 7 0.001103474 -0.000381401 0.000547599 + 20 1 -0.000854057 -0.001176612 -0.001909312 + 21 6 0.000905193 0.000407309 -0.001010288 + 22 6 -0.000786876 0.001072494 -0.000251303 + 23 1 0.000094868 -0.000453346 -0.000759526 + 24 6 0.000041476 0.000692639 0.000466344 + 25 6 -0.000258923 -0.000176776 0.000241619 + 26 1 -0.000185800 -0.000128764 0.000134092 + 27 1 0.000023214 0.000015471 -0.000007114 + 28 6 0.000198777 0.000257189 -0.000081305 + 29 1 0.000176308 0.000091736 -0.000160137 + 30 1 0.000138958 0.000084412 0.000159040 + 31 1 -0.000078771 -0.000011606 0.000007718 + 32 1 0.000051552 -0.000079571 0.000113152 + 33 1 0.000125761 0.000128659 -0.000025831 + 34 1 -0.000075803 -0.000015320 -0.000011743 + 35 6 0.002764863 -0.002307635 -0.000958398 + 36 1 0.000102101 -0.000452492 -0.001025170 + 37 6 0.001296560 -0.002591308 -0.000610879 + 38 6 -0.000699390 -0.000288602 0.000468275 + 39 6 -0.000707507 -0.000002519 -0.000576843 + 40 1 -0.000136082 -0.000199960 -0.000143688 + 41 1 -0.000070688 0.000064532 -0.000331144 + 42 1 -0.000031459 -0.000041335 0.000047866 + 43 6 0.000084508 -0.000610615 0.000371689 + 44 1 -0.000143198 -0.000093469 0.000023461 + 45 1 -0.000037327 -0.000180564 0.000208543 + 46 1 0.000087419 -0.000041135 0.000071695 + 47 6 -0.000099532 0.000029617 -0.000135492 + 48 1 0.000094860 0.000083951 0.000002384 + 49 1 -0.000151508 0.000041501 -0.000038291 + 50 1 -0.000102258 -0.000020136 0.000080664 + 51 8 0.001670369 0.003303126 0.002492576 + 52 6 -0.000205698 -0.000281327 0.000150857 + 53 6 0.000797450 -0.000038682 0.000622293 + 54 6 -0.000551779 -0.000746722 0.000401237 + 55 6 -0.000460843 -0.000214620 -0.000091876 + 56 1 0.000203551 0.000203875 0.000436543 + 57 1 -0.000109905 -0.000263134 0.000688358 + 58 1 0.000103823 0.000357537 0.000152549 + 59 1 0.000249976 -0.000331553 0.000082473 + 60 1 0.000177560 -0.000104366 0.000005237 + 61 1 0.000044817 0.000070841 -0.000234570 + 62 7 0.000602180 0.002526542 0.000790302 + 63 6 -0.000511888 -0.000685700 0.000360666 + 64 1 0.000044348 0.000234907 -0.001047486 + 65 1 0.000030360 -0.000037433 -0.000317706 + 66 1 0.000019106 0.000162060 0.000078178 + 67 6 -0.001049303 0.000324635 -0.000596222 + 68 6 -0.000312183 -0.000205322 -0.000572819 + 69 6 -0.000263201 -0.000113986 0.000075051 + 70 6 0.000211385 -0.000064719 0.000006960 + 71 1 0.000556298 -0.000354065 0.000251816 + 72 6 0.000229906 -0.000014473 -0.000333517 + 73 1 -0.000511866 -0.000624222 0.000118219 + 74 6 0.000176863 -0.000085253 0.000100949 + 75 1 -0.000406647 0.000447501 0.000424367 + 76 7 0.000753961 0.000240066 -0.000261837 + 77 6 -0.001155468 0.000661156 0.000961115 + 78 6 -0.000142789 -0.000006905 -0.000533406 + 79 6 0.000087521 0.000310405 -0.000855450 + 80 6 0.000103484 0.000323093 0.000076967 + 81 1 0.000108223 0.000093291 -0.000032170 + 82 6 0.001027562 -0.000231712 0.000035468 + 83 1 0.000077771 0.000060575 0.000051727 + 84 1 0.000254383 -0.000120962 0.000016433 + 85 1 0.000573903 0.000312250 0.000319617 + 86 6 -0.001161282 -0.000018101 -0.000740680 + 87 8 -0.000225149 -0.000940868 -0.001495801 + 88 6 0.001098359 0.000071878 0.000055980 + 89 1 -0.000097436 0.000352524 0.000095432 + 90 1 0.000576456 -0.000112093 -0.000173022 + 91 6 -0.000074878 -0.000381915 0.000136817 + 92 1 0.000039390 -0.000155735 0.000055511 + 93 1 0.000064180 0.000124675 -0.000140721 + 94 1 0.000083310 -0.000050963 -0.000011958 + 95 8 0.000207223 -0.000241573 0.001179516 + 96 6 0.001139191 0.000540630 0.001097997 + 97 6 0.001418658 0.000279666 0.000232572 + 98 6 0.001303693 -0.000026179 0.000266044 + 99 6 -0.000040049 0.000036056 0.000182248 + 100 1 -0.000229153 0.000276147 0.000828305 + 101 6 0.000921021 0.000001781 0.000107406 + 102 1 -0.000067779 -0.000215926 0.000052304 + 103 6 -0.000083992 0.000372051 0.000748892 + 104 6 -0.000570787 0.000185191 0.000192794 + 105 1 -0.000016658 -0.000106874 -0.000060060 + 106 6 -0.000120749 -0.000417411 0.000363589 + 107 1 0.000176346 0.000141808 0.000088473 + 108 6 0.000265151 0.000323692 -0.000092654 + 109 6 0.000111665 0.000097180 -0.000227491 + 110 1 0.000043406 0.000045366 0.000177366 + 111 1 0.000067678 -0.000057211 0.000027135 + 112 1 0.000010069 0.000000022 -0.000045145 + 113 6 -0.000375109 -0.001913375 0.000392106 + 114 1 -0.000117331 -0.000370291 0.000189208 + 115 16 -0.004142603 0.001217151 -0.000830774 + 116 6 0.006160383 0.006092678 0.012024134 + 117 1 -0.000129537 0.000547862 0.000491487 + 118 8 -0.001878964 0.001259718 -0.005021790 + 119 6 0.005040114 -0.007456929 -0.013430891 + 120 1 -0.001090880 -0.001897470 0.000731474 + 121 6 -0.000078134 0.015712455 0.002247849 + 122 6 0.000526785 -0.000461702 -0.000443859 + 123 1 -0.001489275 -0.000054468 -0.000541103 + 124 1 0.000805541 -0.000937398 -0.000646870 + 125 1 0.000121384 0.001428402 0.000799625 + 126 6 0.000896225 0.000742339 0.002963878 + 127 1 -0.001064345 -0.001495124 -0.000260724 + 128 1 -0.024807361 -0.005544792 -0.014152980 + 129 1 -0.000724824 -0.000623340 -0.000411688 + 130 1 -0.001184966 -0.000512128 0.000554559 + 131 6 -0.000220855 0.000084626 -0.000851532 + 132 6 -0.000160136 -0.000311282 -0.000250243 + 133 1 -0.000728356 -0.000398578 -0.000274440 + 134 1 -0.000291155 0.000030239 0.000047163 + 135 6 0.000100758 0.000380276 -0.000117882 + 136 6 -0.000036519 -0.000115496 0.000039046 + 137 1 0.000185993 -0.000032763 0.000028057 + 138 1 -0.000005713 0.000009415 -0.000008148 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024807361 RMS 0.002434336 + Leave Link 716 at Thu Oct 7 10:09:03 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.021006378 RMS 0.002672686 + Search for a local minimum. + Step number 24 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .24669D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 18 23 22 24 + DE= -4.50D-03 DEPred=-1.15D-02 R= 3.91D-01 + Trust test= 3.91D-01 RLast= 4.90D-01 DXMaxT set to 1.78D-01 + ITU= 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 + ITU= 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00257 0.00266 0.00274 0.00301 + Eigenvalues --- 0.00339 0.00373 0.00408 0.00416 0.00439 + Eigenvalues --- 0.00499 0.00603 0.00634 0.00693 0.00716 + Eigenvalues --- 0.00856 0.00933 0.00966 0.01036 0.01057 + Eigenvalues --- 0.01112 0.01168 0.01185 0.01239 0.01312 + Eigenvalues --- 0.01365 0.01407 0.01442 0.01468 0.01538 + Eigenvalues --- 0.01579 0.01631 0.01690 0.01716 0.01746 + Eigenvalues --- 0.01770 0.01773 0.01785 0.01793 0.01798 + Eigenvalues --- 0.01812 0.01827 0.01845 0.01884 0.01895 + Eigenvalues --- 0.01919 0.01983 0.01994 0.02001 0.02003 + Eigenvalues --- 0.02011 0.02015 0.02031 0.02038 0.02062 + Eigenvalues --- 0.02064 0.02090 0.02102 0.02106 0.02118 + Eigenvalues --- 0.02124 0.02125 0.02135 0.02137 0.02148 + Eigenvalues --- 0.02150 0.02154 0.02157 0.02162 0.02164 + Eigenvalues --- 0.02171 0.02177 0.02178 0.02184 0.02206 + Eigenvalues --- 0.02219 0.02250 0.02255 0.02264 0.02279 + Eigenvalues --- 0.02409 0.02662 0.02688 0.02808 0.03100 + Eigenvalues --- 0.03132 0.03199 0.03581 0.03625 0.03713 + Eigenvalues --- 0.03875 0.04077 0.04149 0.04266 0.04416 + Eigenvalues --- 0.04461 0.04562 0.04651 0.04741 0.04773 + Eigenvalues --- 0.04807 0.04870 0.04945 0.04988 0.05063 + Eigenvalues --- 0.05118 0.05141 0.05261 0.05275 0.05329 + Eigenvalues --- 0.05359 0.05371 0.05393 0.05458 0.05488 + Eigenvalues --- 0.05498 0.05539 0.05581 0.05600 0.05602 + Eigenvalues --- 0.05659 0.05671 0.05684 0.05746 0.05754 + Eigenvalues --- 0.05776 0.05801 0.05917 0.06018 0.06121 + Eigenvalues --- 0.06232 0.06313 0.06337 0.06523 0.06734 + Eigenvalues --- 0.06874 0.06936 0.07003 0.07154 0.07419 + Eigenvalues --- 0.07524 0.07579 0.07752 0.07930 0.07947 + Eigenvalues --- 0.07961 0.08237 0.08393 0.08505 0.08686 + Eigenvalues --- 0.08880 0.09263 0.09483 0.10347 0.10420 + Eigenvalues --- 0.10765 0.11105 0.11195 0.11379 0.11771 + Eigenvalues --- 0.12000 0.12113 0.12867 0.13330 0.13537 + Eigenvalues --- 0.13684 0.14361 0.14458 0.14787 0.15147 + Eigenvalues --- 0.15733 0.15760 0.15951 0.15968 0.15983 + Eigenvalues --- 0.15986 0.15989 0.15994 0.15995 0.15995 + Eigenvalues --- 0.15996 0.15997 0.15997 0.15997 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16005 0.16013 0.16021 + Eigenvalues --- 0.16034 0.16052 0.16175 0.16781 0.17510 + Eigenvalues --- 0.17693 0.18013 0.18752 0.19129 0.19659 + Eigenvalues --- 0.20305 0.20554 0.21407 0.21566 0.21938 + Eigenvalues --- 0.21989 0.22000 0.22006 0.22260 0.22304 + Eigenvalues --- 0.22588 0.22661 0.22680 0.22833 0.23070 + Eigenvalues --- 0.23409 0.23465 0.23548 0.23749 0.24053 + Eigenvalues --- 0.24353 0.24363 0.24431 0.24539 0.24710 + Eigenvalues --- 0.24741 0.24759 0.24837 0.24879 0.24926 + Eigenvalues --- 0.24974 0.25007 0.25548 0.25714 0.26227 + Eigenvalues --- 0.26471 0.27423 0.27587 0.28030 0.28303 + Eigenvalues --- 0.28542 0.28648 0.28757 0.28926 0.29084 + Eigenvalues --- 0.29191 0.29304 0.29359 0.29417 0.29459 + Eigenvalues --- 0.29776 0.30349 0.31107 0.31156 0.31363 + Eigenvalues --- 0.32603 0.33112 0.33521 0.33528 0.33595 + Eigenvalues --- 0.33654 0.33686 0.33716 0.33794 0.33857 + Eigenvalues --- 0.33875 0.33880 0.33888 0.33897 0.33909 + Eigenvalues --- 0.33926 0.33929 0.33931 0.33949 0.33953 + Eigenvalues --- 0.34004 0.34008 0.34012 0.34022 0.34032 + Eigenvalues --- 0.34055 0.34070 0.34102 0.34108 0.34113 + Eigenvalues --- 0.34134 0.34140 0.34146 0.34153 0.34195 + Eigenvalues --- 0.34207 0.34210 0.34238 0.34265 0.34276 + Eigenvalues --- 0.34328 0.34345 0.34403 0.34543 0.34567 + Eigenvalues --- 0.34584 0.34639 0.34737 0.34803 0.34883 + Eigenvalues --- 0.34893 0.34900 0.34927 0.34932 0.34983 + Eigenvalues --- 0.34989 0.35007 0.35015 0.35020 0.35034 + Eigenvalues --- 0.35058 0.35092 0.35118 0.35138 0.35169 + Eigenvalues --- 0.35189 0.35288 0.35426 0.35493 0.35590 + Eigenvalues --- 0.35651 0.35939 0.36376 0.36428 0.36653 + Eigenvalues --- 0.36725 0.36924 0.37383 0.37769 0.38814 + Eigenvalues --- 0.39175 0.39262 0.39671 0.39821 0.40071 + Eigenvalues --- 0.40293 0.40722 0.40905 0.41081 0.41819 + Eigenvalues --- 0.41956 0.42105 0.42261 0.42509 0.42694 + Eigenvalues --- 0.42724 0.42745 0.43065 0.43716 0.44416 + Eigenvalues --- 0.44623 0.44743 0.45456 0.46495 0.46817 + Eigenvalues --- 0.46955 0.47558 0.47792 0.47847 0.47988 + Eigenvalues --- 0.48222 0.49037 0.49091 0.49162 0.49562 + Eigenvalues --- 0.49635 0.51326 0.53372 0.54335 0.56034 + Eigenvalues --- 0.57781 0.61433 0.73092 0.85695 0.95255 + Eigenvalues --- 1.67180 2.42819 3.98210 9.69537 23.40962 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-7.29137933D-03 EMin= 2.29840925D-03 + Quartic linear search produced a step of -0.12511. + Maximum step size ( 0.178) exceeded in Quadratic search. + -- Step size scaled by 0.874 + Iteration 1 RMS(Cart)= 0.11027691 RMS(Int)= 0.00100748 + Iteration 2 RMS(Cart)= 0.00843877 RMS(Int)= 0.00005878 + Iteration 3 RMS(Cart)= 0.00001804 RMS(Int)= 0.00005847 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005847 + Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000126 + Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000140 + ITry= 1 IFail=0 DXMaxC= 6.24D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63709 0.00065 -0.00016 0.00295 0.00279 2.63988 + R2 2.63913 0.00046 -0.00014 0.00150 0.00137 2.64050 + R3 2.05702 0.00005 0.00002 0.00009 0.00011 2.05714 + R4 2.63365 0.00019 -0.00015 0.00186 0.00169 2.63534 + R5 2.05577 0.00002 0.00001 0.00004 0.00005 2.05583 + R6 2.64699 -0.00114 0.00012 -0.00342 -0.00339 2.64360 + R7 2.59659 0.00117 0.00014 0.00177 0.00184 2.59843 + R8 2.63260 0.00113 -0.00030 0.00361 0.00330 2.63591 + R9 2.85795 -0.00014 -0.00004 -0.00219 -0.00224 2.85571 + R10 2.63638 0.00017 0.00020 -0.00015 0.00006 2.63644 + R11 2.04923 0.00010 -0.00021 0.00181 0.00159 2.05083 + R12 2.05567 0.00044 0.00004 0.00174 0.00178 2.05745 + R13 2.72106 0.00055 0.00032 0.00000 0.00041 2.72147 + R14 2.07139 0.00069 0.00003 -0.00039 -0.00036 2.07103 + R15 2.06446 -0.00028 -0.00034 0.00080 0.00047 2.06492 + R16 2.90509 -0.00231 -0.00125 -0.01062 -0.01182 2.89327 + R17 5.30194 -0.00224 -0.01165 0.09082 0.07916 5.38110 + R18 3.96843 -0.00654 0.00000 0.00000 0.00000 3.96843 + R19 5.05128 0.00426 -0.00207 0.01557 0.01343 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-0.00467 + D402 3.13584 0.00000 0.00000 -0.00028 -0.00027 3.13557 + D403 -3.13466 -0.00015 -0.00019 -0.00005 -0.00024 -3.13490 + D404 0.00476 0.00004 -0.00034 0.00092 0.00058 0.00534 + D405 0.01001 0.00010 0.00004 0.00009 0.00014 0.01014 + D406 -3.12941 -0.00008 0.00019 -0.00087 -0.00068 -3.13009 + D407 3.13910 0.00029 -0.00050 0.00220 0.00171 3.14081 + D408 -0.00032 0.00010 -0.00035 0.00124 0.00089 0.00057 + Item Value Threshold Converged? + Maximum Force 0.016185 0.000450 NO + RMS Force 0.002467 0.000300 NO + Maximum Displacement 0.624495 0.001800 NO + RMS Displacement 0.109323 0.001200 NO + Predicted change in Energy=-4.696213D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 10:09:15 2021, MaxMem= 4294967296 cpu: 157.4 elap: 12.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=1 Diff= 2.09D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.936026 -3.631650 -1.845753 + 2 6 0 -4.729699 -2.828241 -2.969799 + 3 6 0 -3.638872 -1.959758 -2.995068 + 4 6 0 -2.749629 -1.885559 -1.917685 + 5 6 0 -2.979615 -2.678968 -0.793742 + 6 6 0 -4.071547 -3.546328 -0.751301 + 7 1 0 -5.785405 -4.312043 -1.820230 + 8 1 0 -5.402441 -2.855491 -3.824312 + 9 1 0 -2.294260 -2.602097 0.044202 + 10 1 0 -4.244123 -4.159203 0.131868 + 11 8 0 -3.440446 -1.146622 -4.086004 + 12 6 0 -3.105285 0.195879 -3.686798 + 13 1 0 -3.933937 0.584231 -3.083800 + 14 1 0 -3.053925 0.775270 -4.611830 + 15 17 0 -0.841236 2.731082 -3.999661 + 16 6 0 -0.058964 3.050171 0.623040 + 17 7 0 -1.317472 2.837128 0.151717 + 18 1 0 -1.433897 2.819309 -0.855014 + 19 7 0 0.902466 2.948238 -0.328999 + 20 1 0 0.566894 2.772823 -1.272966 + 21 6 0 2.221775 3.577199 -0.287667 + 22 6 0 2.274928 4.570525 -1.463792 + 23 1 0 2.291620 4.125633 0.652822 + 24 6 0 4.720765 3.094824 -0.770836 + 25 6 0 3.661813 5.154812 -1.714233 + 26 1 0 1.944877 4.050058 -2.377141 + 27 1 0 1.536550 5.359680 -1.272449 + 28 6 0 4.661924 4.032829 -1.972460 + 29 1 0 5.398676 2.253588 -0.961408 + 30 1 0 5.139774 3.636832 0.086023 + 31 1 0 3.619798 5.844299 -2.567124 + 32 1 0 3.984275 5.746842 -0.843714 + 33 1 0 5.662462 4.435505 -2.176475 + 34 1 0 4.357274 3.473159 -2.870717 + 35 6 0 -2.528212 2.844465 0.959538 + 36 1 0 -2.332305 3.480285 1.823307 + 37 6 0 -2.826776 1.411473 1.419989 + 38 6 0 -3.719455 3.487149 0.183348 + 39 6 0 -4.976118 3.408051 1.063411 + 40 1 0 -5.279464 2.370337 1.249068 + 41 1 0 -4.818470 3.900156 2.031285 + 42 1 0 -5.810534 3.915660 0.563724 + 43 6 0 -3.999681 2.782209 -1.149534 + 44 1 0 -3.172678 2.896040 -1.862124 + 45 1 0 -4.186359 1.713674 -1.002093 + 46 1 0 -4.882669 3.229307 -1.624114 + 47 6 0 -3.371303 4.962932 -0.071821 + 48 1 0 -3.179596 5.492944 0.870183 + 49 1 0 -2.481289 5.066823 -0.704162 + 50 1 0 -4.204451 5.463245 -0.581760 + 51 8 0 -2.820570 0.502007 0.577966 + 52 6 0 -3.362465 -0.191513 3.243216 + 53 6 0 -3.025410 2.191409 3.799936 + 54 6 0 -3.464652 0.057936 4.775406 + 55 6 0 -2.708796 1.357628 5.035200 + 56 1 0 -3.993697 2.699816 3.905570 + 57 1 0 -2.249794 2.929728 3.583568 + 58 1 0 -4.521784 0.179206 5.046283 + 59 1 0 -3.070900 -0.795348 5.335985 + 60 1 0 -3.019784 1.857102 5.959101 + 61 1 0 -1.629506 1.176699 5.101895 + 62 7 0 -3.095700 1.190084 2.719626 + 63 6 0 -4.691113 -0.711116 2.683310 + 64 1 0 -4.610963 -0.936128 1.615888 + 65 1 0 -5.002779 -1.615329 3.218479 + 66 1 0 -5.467160 0.048404 2.835495 + 67 6 0 -2.172182 -1.107240 2.939252 + 68 6 0 -2.345389 -2.455804 2.717334 + 69 6 0 -0.851652 -0.575966 2.908658 + 70 6 0 -1.249523 -3.313580 2.437926 + 71 1 0 -3.338818 -2.896798 2.727167 + 72 6 0 0.234177 -1.379179 2.661522 + 73 1 0 -0.691460 0.490680 3.038349 + 74 6 0 0.071384 -2.768512 2.412056 + 75 1 0 1.233187 -0.946020 2.634681 + 76 7 0 3.494511 1.678532 0.807104 + 77 6 0 3.544868 0.303080 0.722341 + 78 6 0 3.869396 2.084110 2.095678 + 79 6 0 3.969579 -0.180841 1.959010 + 80 6 0 4.152181 0.947182 2.814294 + 81 1 0 4.478776 0.913032 3.846770 + 82 6 0 3.931343 3.493447 2.585083 + 83 1 0 4.397777 3.489085 3.576029 + 84 1 0 4.528986 4.151007 1.942441 + 85 1 0 2.929830 3.927812 2.690584 + 86 6 0 4.323648 -1.553191 2.323248 + 87 8 0 4.387650 -2.368751 1.246117 + 88 6 0 4.761074 -3.748090 1.448818 + 89 1 0 5.812792 -3.788722 1.759034 + 90 1 0 4.161461 -4.170860 2.262948 + 91 6 0 4.516558 -4.451394 0.133382 + 92 1 0 4.784216 -5.511743 0.218802 + 93 1 0 3.461734 -4.374213 -0.157095 + 94 1 0 5.120001 -4.001610 -0.664267 + 95 8 0 4.560516 -1.935847 3.457623 + 96 6 0 3.166663 -0.475505 -0.475542 + 97 6 0 2.081077 -1.325381 -0.410569 + 98 6 0 3.971748 -0.470152 -1.647891 + 99 6 0 1.783403 -2.225387 -1.462323 + 100 1 0 1.444066 -1.328241 0.465399 + 101 6 0 3.680578 -1.297509 -2.705779 + 102 1 0 4.839708 0.184212 -1.694291 + 103 6 0 0.718679 -3.160956 -1.366749 + 104 6 0 2.588753 -2.204354 -2.644553 + 105 1 0 4.303856 -1.284155 -3.598954 + 106 6 0 0.450054 -4.022969 -2.404899 + 107 1 0 0.118741 -3.173810 -0.462913 + 108 6 0 2.276397 -3.097872 -3.704164 + 109 6 0 1.229276 -3.984756 -3.587695 + 110 1 0 -0.371020 -4.732876 -2.322351 + 111 1 0 2.884040 -3.076738 -4.608130 + 112 1 0 1.000233 -4.666903 -4.404789 + 113 6 0 3.344952 2.517117 -0.389665 + 114 1 0 3.034658 1.827369 -1.181973 + 115 16 0 0.281280 3.353360 2.255000 + 116 6 0 -1.505198 -1.038282 -2.048691 + 117 1 0 -0.773044 -1.635488 -2.605004 + 118 8 0 -0.906451 -0.743533 -0.820637 + 119 6 0 -1.799438 0.288648 -2.892896 + 120 1 0 -1.940110 1.051082 -2.125916 + 121 6 0 -0.579788 0.667432 -3.711536 + 122 6 0 -0.442419 0.020688 -5.066551 + 123 1 0 0.110113 0.660742 -5.760492 + 124 1 0 0.142746 -0.899158 -4.928044 + 125 1 0 -1.401984 -0.251891 -5.513510 + 126 6 0 0.737828 0.832738 -2.957572 + 127 1 0 1.549330 0.241672 -3.391296 + 128 1 0 0.887790 1.899520 -3.145867 + 129 1 0 0.634433 0.614290 -1.894486 + 130 1 0 -1.548198 -0.244370 -0.267962 + 131 6 0 1.161549 -3.621548 2.105049 + 132 6 0 0.959480 -4.951781 1.818490 + 133 1 0 2.157594 -3.196294 2.079687 + 134 1 0 1.803207 -5.591341 1.567191 + 135 6 0 -1.426763 -4.692732 2.144100 + 136 6 0 -0.348692 -5.492050 1.835590 + 137 1 0 -2.433519 -5.108601 2.156476 + 138 1 0 -0.499948 -6.544359 1.602085 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0377688 0.0343596 0.0312244 + Leave Link 202 at Thu Oct 7 10:09:16 2021, MaxMem= 4294967296 cpu: 4.9 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13275.3434520928 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4036728224 Hartrees. + Nuclear repulsion after empirical dispersion term = 13274.9397792704 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7332 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.25D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 620 + GePol: Fraction of low-weight points (<1% of avg) = 8.46% + GePol: Cavity surface area = 890.502 Ang**2 + GePol: Cavity volume = 1287.655 Ang**3 + Leave Link 301 at Thu Oct 7 10:09:16 2021, MaxMem= 4294967296 cpu: 3.4 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.45D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1242 1242 1242 1242 1242 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 10:09:24 2021, MaxMem= 4294967296 cpu: 122.1 elap: 7.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 10:09:25 2021, MaxMem= 4294967296 cpu: 10.0 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997278 -0.046159 -0.010262 0.056566 Ang= -8.46 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09025112649 + Leave Link 401 at Thu Oct 7 10:09:54 2021, MaxMem= 4294967296 cpu: 425.5 elap: 29.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 161274672. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.51D-14 for 1830. + Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 4549 1840. + Iteration 1 A^-1*A deviation from unit magnitude is 1.40D-14 for 1830. + Iteration 1 A^-1*A deviation from orthogonality is 4.21D-15 for 4618 2290. + E= -3705.16141740773 + DIIS: error= 2.52D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.16141740773 IErMin= 1 ErrMin= 2.52D-03 + ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-02 BMatP= 2.45D-02 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.501 Goal= None Shift= 0.000 + GapD= 0.501 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.90D-04 MaxDP=1.61D-02 OVMax= 2.14D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.90D-04 CP: 1.00D+00 + E= -3705.20382477049 Delta-E= -0.042407362758 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20382477049 IErMin= 2 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 2.45D-02 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: -0.549D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.547D-01 0.105D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.50D-05 MaxDP=2.97D-03 DE=-4.24D-02 OVMax= 8.80D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.36D-05 CP: 1.00D+00 1.04D+00 + E= -3705.20399164116 Delta-E= -0.000166870672 Rises=F Damp=F + DIIS: error= 3.95D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20399164116 IErMin= 2 ErrMin= 3.43D-04 + ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 3.10D-04 + IDIUse=3 WtCom= 3.35D-01 WtEn= 6.65D-01 + Coeff-Com: -0.393D-01 0.608D+00 0.431D+00 + Coeff-En: 0.000D+00 0.359D+00 0.641D+00 + Coeff: -0.131D-01 0.443D+00 0.570D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.51D-05 MaxDP=3.01D-03 DE=-1.67D-04 OVMax= 1.10D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.26D-05 CP: 1.00D+00 1.05D+00 3.91D-01 + E= -3705.20420154195 Delta-E= -0.000209900783 Rises=F Damp=F + DIIS: error= 3.09D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20420154195 IErMin= 4 ErrMin= 3.09D-04 + ErrMax= 3.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 3.10D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.09D-03 + Coeff-Com: -0.134D-01 0.169D+00 0.404D+00 0.441D+00 + Coeff-En: 0.000D+00 0.000D+00 0.375D+00 0.625D+00 + Coeff: -0.133D-01 0.168D+00 0.404D+00 0.442D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.46D-03 DE=-2.10D-04 OVMax= 5.31D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.19D-06 CP: 1.00D+00 1.05D+00 6.31D-01 5.32D-01 + E= -3705.20442827850 Delta-E= -0.000226736556 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20442827850 IErMin= 5 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 2.12D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-02 0.143D-01 0.167D+00 0.243D+00 0.578D+00 + Coeff: -0.233D-02 0.143D-01 0.167D+00 0.243D+00 0.578D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=3.26D-04 DE=-2.27D-04 OVMax= 5.02D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.87D-06 CP: 1.00D+00 1.05D+00 6.37D-01 5.87D-01 7.04D-01 + E= -3705.20443223553 Delta-E= -0.000003957030 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20443223553 IErMin= 6 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-07 BMatP= 4.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-03-0.140D-01 0.510D-01 0.936D-01 0.361D+00 0.508D+00 + Coeff: 0.308D-03-0.140D-01 0.510D-01 0.936D-01 0.361D+00 0.508D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.04D-06 MaxDP=1.32D-04 DE=-3.96D-06 OVMax= 2.14D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.75D-07 CP: 1.00D+00 1.05D+00 6.40D-01 5.93D-01 7.35D-01 + CP: 5.61D-01 + E= -3705.20443302827 Delta-E= -0.000000792737 Rises=F Damp=F + DIIS: error= 5.58D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20443302827 IErMin= 7 ErrMin= 5.58D-06 + ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 9.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-03-0.100D-01 0.146D-01 0.329D-01 0.163D+00 0.307D+00 + Coeff-Com: 0.492D+00 + Coeff: 0.412D-03-0.100D-01 0.146D-01 0.329D-01 0.163D+00 0.307D+00 + Coeff: 0.492D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.16D-07 MaxDP=3.65D-05 DE=-7.93D-07 OVMax= 5.75D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.89D-07 CP: 1.00D+00 1.05D+00 6.41D-01 5.93D-01 7.40D-01 + CP: 5.89D-01 5.84D-01 + E= -3705.20443310938 Delta-E= -0.000000081116 Rises=F Damp=F + DIIS: error= 9.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20443310938 IErMin= 8 ErrMin= 9.73D-07 + ErrMax= 9.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 8.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-03-0.359D-02 0.248D-02 0.735D-02 0.471D-01 0.105D+00 + Coeff-Com: 0.252D+00 0.590D+00 + Coeff: 0.171D-03-0.359D-02 0.248D-02 0.735D-02 0.471D-01 0.105D+00 + Coeff: 0.252D+00 0.590D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.18D-08 MaxDP=1.33D-05 DE=-8.11D-08 OVMax= 1.72D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.26D-08 CP: 1.00D+00 1.05D+00 6.41D-01 5.94D-01 7.42D-01 + CP: 5.97D-01 6.17D-01 7.43D-01 + E= -3705.20443311362 Delta-E= -0.000000004235 Rises=F Damp=F + DIIS: error= 4.17D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20443311362 IErMin= 9 ErrMin= 4.17D-07 + ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D-04-0.773D-03-0.539D-03-0.167D-03 0.565D-02 0.199D-01 + Coeff-Com: 0.832D-01 0.361D+00 0.532D+00 + Coeff: 0.475D-04-0.773D-03-0.539D-03-0.167D-03 0.565D-02 0.199D-01 + Coeff: 0.832D-01 0.361D+00 0.532D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=5.71D-06 DE=-4.23D-09 OVMax= 7.31D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.62D-08 CP: 1.00D+00 1.05D+00 6.41D-01 5.93D-01 7.43D-01 + CP: 5.98D-01 6.32D-01 7.92D-01 6.73D-01 + E= -3705.20443311365 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20443311365 IErMin=10 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-05 0.685D-04-0.686D-03-0.117D-02-0.349D-02-0.328D-02 + Coeff-Com: 0.125D-01 0.127D+00 0.301D+00 0.568D+00 + Coeff: 0.301D-05 0.685D-04-0.686D-03-0.117D-02-0.349D-02-0.328D-02 + Coeff: 0.125D-01 0.127D+00 0.301D+00 0.568D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.40D-08 MaxDP=1.52D-06 DE=-3.27D-11 OVMax= 3.17D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.36D-09 CP: 1.00D+00 1.05D+00 6.41D-01 5.94D-01 7.43D-01 + CP: 5.98D-01 6.33D-01 8.07D-01 7.28D-01 6.57D-01 + E= -3705.20443311344 Delta-E= 0.000000000211 Rises=F Damp=F + DIIS: error= 6.18D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.20443311365 IErMin=11 ErrMin= 6.18D-08 + ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-05 0.108D-03-0.346D-03-0.656D-03-0.253D-02-0.372D-02 + Coeff-Com: -0.596D-03 0.398D-01 0.123D+00 0.333D+00 0.512D+00 + Coeff: -0.238D-05 0.108D-03-0.346D-03-0.656D-03-0.253D-02-0.372D-02 + Coeff: -0.596D-03 0.398D-01 0.123D+00 0.333D+00 0.512D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.63D-09 MaxDP=5.68D-07 DE= 2.11D-10 OVMax= 1.21D-06 + + Error on total polarization charges = 0.01453 + SCF Done: E(RB3LYP) = -3705.20443311 A.U. after 11 cycles + NFock= 11 Conv=0.46D-08 -V/T= 2.0042 + KE= 3.689839730006D+03 PE=-3.521125651744D+04 EE= 1.454127257505D+04 + Leave Link 502 at Thu Oct 7 10:34:57 2021, MaxMem= 4294967296 cpu: 22844.0 elap: 1503.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 247 + Leave Link 701 at Thu Oct 7 10:35:22 2021, MaxMem= 4294967296 cpu: 387.6 elap: 24.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 10:35:23 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 10:39:38 2021, MaxMem= 4294967296 cpu: 3891.8 elap: 255.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.57121465D+00 1.32431821D+00-1.26297704D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000018059 0.000588695 0.000801000 + 2 6 -0.000010837 -0.000288248 -0.000342878 + 3 6 0.000191735 -0.001001416 -0.000643375 + 4 6 -0.001802303 -0.001044909 0.000021787 + 5 6 0.000133362 -0.000240668 -0.000058374 + 6 6 -0.000389903 0.000203067 0.000136659 + 7 1 0.000040096 0.000027095 0.000132160 + 8 1 0.000114386 -0.000155514 -0.000078141 + 9 1 0.000482959 -0.000375638 -0.000037166 + 10 1 -0.000189547 0.000120568 0.000243846 + 11 8 -0.000400813 0.000410105 -0.000092529 + 12 6 -0.000085802 0.000717378 0.001616223 + 13 1 0.000370674 0.000074679 -0.000701969 + 14 1 0.000703227 0.000393019 -0.000487074 + 15 17 0.020326968 -0.009715368 0.012342897 + 16 6 0.001510030 -0.004392436 0.000589120 + 17 7 -0.000058450 0.003870688 -0.002086156 + 18 1 0.000435107 -0.002064956 0.000000101 + 19 7 0.001604732 0.001652488 -0.001468609 + 20 1 -0.000783869 -0.000575566 -0.001555476 + 21 6 -0.001711214 -0.000483960 0.002414401 + 22 6 -0.000520216 0.000755553 -0.000236811 + 23 1 -0.000435307 -0.000582480 -0.000891735 + 24 6 0.000344762 0.000522175 -0.000166478 + 25 6 0.000738240 0.000646716 0.000364524 + 26 1 -0.000179996 0.000168261 -0.000046849 + 27 1 0.000046593 -0.000011604 0.000080541 + 28 6 -0.000482353 -0.000535747 0.000073773 + 29 1 -0.000059764 -0.000031224 -0.000438924 + 30 1 0.000167799 0.000038941 0.000258641 + 31 1 0.000101048 0.000260868 -0.000006665 + 32 1 0.000053479 -0.000016478 -0.000003395 + 33 1 -0.000035525 0.000018846 -0.000089225 + 34 1 -0.000175269 -0.000083686 0.000089089 + 35 6 -0.001244477 0.001159972 0.000161952 + 36 1 -0.001431824 0.000487396 0.001397081 + 37 6 0.000251560 0.002960601 0.000056703 + 38 6 0.000450113 0.000899116 -0.000262063 + 39 6 0.000073572 0.000263082 -0.000310099 + 40 1 0.000108974 0.000050445 -0.000010111 + 41 1 0.000062093 0.000045300 -0.000206978 + 42 1 0.000010794 -0.000088638 -0.000069545 + 43 6 0.000606702 -0.000692143 0.000580690 + 44 1 0.000017015 -0.000063808 0.000407687 + 45 1 0.000043214 0.000262553 0.000346362 + 46 1 -0.000069620 0.000203612 0.000010919 + 47 6 0.000215958 0.000014643 0.000117467 + 48 1 0.000065924 -0.000006654 -0.000005555 + 49 1 -0.000064765 -0.000076619 -0.000142749 + 50 1 -0.000000334 0.000012167 0.000101267 + 51 8 0.000993510 -0.004118078 -0.000727489 + 52 6 -0.000984437 0.001298485 0.001295452 + 53 6 -0.000401697 0.000682901 -0.000828444 + 54 6 0.001391347 -0.001202986 -0.000536203 + 55 6 -0.000756393 -0.000306596 0.000262094 + 56 1 0.000013887 0.000122219 0.000394864 + 57 1 0.000195000 -0.000083005 -0.001135660 + 58 1 0.000230363 0.000026291 -0.000126360 + 59 1 0.000352086 -0.000063040 0.000009272 + 60 1 0.000193770 -0.000220263 0.000038659 + 61 1 -0.000187159 0.000169752 0.000194525 + 62 7 -0.002084603 -0.000522933 -0.000570262 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0.000004123 0.000851368 + 86 6 0.000724753 -0.000979269 -0.001136879 + 87 8 -0.000276614 -0.000090271 0.000116408 + 88 6 0.001073733 0.000267896 -0.000152593 + 89 1 -0.000207661 0.000290700 0.000317133 + 90 1 0.000285931 0.000142771 -0.000476233 + 91 6 -0.000151936 -0.000367068 0.000226092 + 92 1 0.000080400 -0.000069106 0.000073856 + 93 1 -0.000238193 0.000029807 -0.000025613 + 94 1 0.000051261 -0.000072762 0.000052408 + 95 8 -0.000387782 0.000613131 0.000668037 + 96 6 -0.000554833 -0.000640500 -0.000810955 + 97 6 -0.000870219 -0.000192698 0.000724985 + 98 6 -0.000146455 -0.000236716 0.000744972 + 99 6 -0.000730576 -0.000023311 -0.000215181 + 100 1 -0.000462042 0.000321948 0.001255070 + 101 6 -0.000855557 0.000157857 0.000259098 + 102 1 -0.000212899 -0.000494064 0.000099810 + 103 6 -0.001461080 -0.000993531 -0.000045642 + 104 6 -0.000064613 -0.000928329 -0.000219907 + 105 1 -0.000050880 0.000092646 -0.000006409 + 106 6 -0.000364202 -0.000584606 -0.000635877 + 107 1 -0.000141794 -0.000283105 0.000452388 + 108 6 0.000106315 0.000393595 0.000092261 + 109 6 0.000261678 -0.000091778 0.000048737 + 110 1 0.000106565 0.000282463 0.000000464 + 111 1 0.000006023 0.000076701 -0.000019384 + 112 1 0.000034653 0.000039378 -0.000017686 + 113 6 0.001110973 0.002613505 -0.000017445 + 114 1 0.000123262 0.001433321 0.000081000 + 115 16 0.002523168 0.000105095 -0.000426397 + 116 6 0.006085805 0.009033614 0.010472902 + 117 1 -0.000000604 0.000126905 0.000088753 + 118 8 -0.003581781 0.001589649 -0.000855173 + 119 6 -0.002648239 -0.007245199 -0.010062922 + 120 1 -0.000279061 0.000009791 -0.000575709 + 121 6 0.001391496 0.012458129 -0.000298171 + 122 6 0.001040937 0.000261595 0.000351892 + 123 1 -0.001607725 -0.000097160 -0.000765381 + 124 1 0.000567686 -0.001261874 -0.000452347 + 125 1 -0.000084675 0.001288071 0.000727593 + 126 6 0.003036317 0.001941001 0.004859229 + 127 1 0.001146031 -0.000881807 -0.001149175 + 128 1 -0.025266162 -0.004809336 -0.014723978 + 129 1 -0.000636758 -0.001143284 -0.000787877 + 130 1 0.002361363 -0.000419665 -0.000778001 + 131 6 0.000029746 -0.000357252 -0.000739524 + 132 6 0.000045630 0.000077505 -0.000137217 + 133 1 -0.001141226 0.000426693 0.000148386 + 134 1 -0.000057540 0.000071614 -0.000113609 + 135 6 0.000148816 -0.000048185 0.000090385 + 136 6 0.000082457 0.000013851 0.000043684 + 137 1 0.000058978 0.000122195 0.000024214 + 138 1 0.000007643 -0.000003968 -0.000021236 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025266162 RMS 0.002394808 + Leave Link 716 at Thu Oct 7 10:39:39 2021, MaxMem= 4294967296 cpu: 2.4 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.020949956 RMS 0.001931796 + Search for a local minimum. + Step number 25 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16339D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 24 25 + DE= -1.74D-03 DEPred=-4.70D-03 R= 3.71D-01 + Trust test= 3.71D-01 RLast= 4.62D-01 DXMaxT set to 1.78D-01 + ITU= 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 + ITU= 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00257 0.00266 0.00274 0.00295 + Eigenvalues --- 0.00339 0.00373 0.00413 0.00421 0.00465 + Eigenvalues --- 0.00500 0.00602 0.00623 0.00691 0.00698 + Eigenvalues --- 0.00856 0.00936 0.00979 0.01038 0.01078 + Eigenvalues --- 0.01122 0.01174 0.01213 0.01269 0.01350 + Eigenvalues --- 0.01381 0.01432 0.01437 0.01477 0.01538 + Eigenvalues --- 0.01591 0.01623 0.01677 0.01729 0.01756 + Eigenvalues --- 0.01768 0.01777 0.01788 0.01792 0.01797 + Eigenvalues --- 0.01811 0.01821 0.01855 0.01876 0.01904 + Eigenvalues --- 0.01972 0.01991 0.02000 0.02002 0.02006 + Eigenvalues --- 0.02011 0.02014 0.02023 0.02036 0.02061 + Eigenvalues --- 0.02072 0.02090 0.02102 0.02106 0.02118 + Eigenvalues --- 0.02122 0.02124 0.02135 0.02137 0.02148 + Eigenvalues --- 0.02153 0.02155 0.02158 0.02164 0.02166 + Eigenvalues --- 0.02171 0.02177 0.02179 0.02186 0.02206 + Eigenvalues --- 0.02225 0.02252 0.02262 0.02263 0.02283 + Eigenvalues --- 0.02350 0.02654 0.02681 0.02797 0.03109 + Eigenvalues --- 0.03151 0.03408 0.03599 0.03696 0.03780 + Eigenvalues --- 0.03936 0.04086 0.04259 0.04345 0.04422 + Eigenvalues --- 0.04559 0.04563 0.04636 0.04750 0.04768 + Eigenvalues --- 0.04869 0.04894 0.04977 0.05028 0.05117 + Eigenvalues --- 0.05122 0.05168 0.05278 0.05334 0.05357 + Eigenvalues --- 0.05373 0.05392 0.05414 0.05477 0.05503 + Eigenvalues --- 0.05504 0.05536 0.05589 0.05596 0.05649 + Eigenvalues --- 0.05659 0.05664 0.05689 0.05760 0.05771 + Eigenvalues --- 0.05796 0.05797 0.05915 0.06018 0.06108 + Eigenvalues --- 0.06216 0.06335 0.06480 0.06507 0.06782 + Eigenvalues --- 0.06854 0.06962 0.07052 0.07202 0.07459 + Eigenvalues --- 0.07581 0.07662 0.07914 0.07943 0.07960 + Eigenvalues --- 0.07982 0.08297 0.08400 0.08508 0.08815 + Eigenvalues --- 0.08949 0.09277 0.09571 0.10387 0.10530 + Eigenvalues --- 0.10835 0.11177 0.11326 0.11398 0.11814 + Eigenvalues --- 0.12008 0.12141 0.12860 0.13449 0.13531 + Eigenvalues --- 0.13657 0.14384 0.14548 0.14828 0.15363 + Eigenvalues --- 0.15732 0.15896 0.15929 0.15966 0.15986 + Eigenvalues --- 0.15988 0.15994 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15997 0.15997 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16002 0.16005 0.16010 0.16013 0.16027 + Eigenvalues --- 0.16041 0.16066 0.16197 0.16797 0.17680 + Eigenvalues --- 0.17892 0.18198 0.18797 0.19201 0.19722 + Eigenvalues --- 0.20485 0.20587 0.21445 0.21564 0.21934 + Eigenvalues --- 0.21988 0.21999 0.22010 0.22276 0.22311 + Eigenvalues --- 0.22526 0.22663 0.22681 0.22749 0.23017 + Eigenvalues --- 0.23449 0.23515 0.23605 0.23727 0.24020 + Eigenvalues --- 0.24329 0.24372 0.24520 0.24670 0.24728 + Eigenvalues --- 0.24747 0.24761 0.24864 0.24889 0.24942 + Eigenvalues --- 0.25002 0.25279 0.25560 0.25854 0.26239 + Eigenvalues --- 0.26704 0.27438 0.27758 0.27867 0.28337 + Eigenvalues --- 0.28547 0.28639 0.28703 0.28822 0.29049 + Eigenvalues --- 0.29218 0.29346 0.29355 0.29453 0.29517 + Eigenvalues --- 0.29584 0.30024 0.31121 0.31320 0.31860 + Eigenvalues --- 0.32631 0.33120 0.33521 0.33528 0.33594 + Eigenvalues --- 0.33655 0.33692 0.33713 0.33768 0.33831 + Eigenvalues --- 0.33862 0.33877 0.33881 0.33895 0.33909 + Eigenvalues --- 0.33926 0.33930 0.33931 0.33948 0.33953 + Eigenvalues --- 0.34003 0.34008 0.34012 0.34022 0.34051 + Eigenvalues --- 0.34058 0.34070 0.34103 0.34107 0.34131 + Eigenvalues --- 0.34132 0.34141 0.34144 0.34153 0.34203 + Eigenvalues --- 0.34209 0.34226 0.34248 0.34250 0.34300 + Eigenvalues --- 0.34344 0.34357 0.34397 0.34498 0.34547 + Eigenvalues --- 0.34575 0.34638 0.34710 0.34808 0.34882 + Eigenvalues --- 0.34889 0.34900 0.34927 0.34936 0.34983 + Eigenvalues --- 0.34989 0.35007 0.35015 0.35020 0.35036 + Eigenvalues --- 0.35063 0.35092 0.35118 0.35127 0.35167 + Eigenvalues --- 0.35187 0.35278 0.35441 0.35502 0.35590 + Eigenvalues --- 0.35618 0.35931 0.36446 0.36503 0.36645 + Eigenvalues --- 0.36711 0.36919 0.37326 0.37481 0.38860 + Eigenvalues --- 0.39174 0.39551 0.39661 0.39827 0.40205 + Eigenvalues --- 0.40310 0.40764 0.40957 0.41212 0.41784 + Eigenvalues --- 0.41878 0.41967 0.42229 0.42400 0.42546 + Eigenvalues --- 0.42713 0.42765 0.42948 0.43090 0.43885 + Eigenvalues --- 0.44620 0.44689 0.45799 0.46545 0.46898 + Eigenvalues --- 0.47002 0.47606 0.47836 0.47845 0.48032 + Eigenvalues --- 0.48281 0.49034 0.49098 0.49162 0.49545 + Eigenvalues --- 0.49672 0.51753 0.54107 0.54337 0.56418 + Eigenvalues --- 0.57818 0.62184 0.79969 0.86613 0.95236 + Eigenvalues --- 1.71803 2.41873 3.96277 9.65574 23.29201 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.08926270D-03 EMin= 2.30278130D-03 + Quartic linear search produced a step of -0.32818. + Iteration 1 RMS(Cart)= 0.11691624 RMS(Int)= 0.00247521 + Iteration 2 RMS(Cart)= 0.00926301 RMS(Int)= 0.00006414 + Iteration 3 RMS(Cart)= 0.00002503 RMS(Int)= 0.00006349 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006349 + Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000223 + Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000249 + Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000275 + ITry= 1 IFail=0 DXMaxC= 4.71D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63988 -0.00132 -0.00092 -0.00038 -0.00129 2.63859 + R2 2.64050 0.00016 -0.00045 0.00036 -0.00008 2.64042 + R3 2.05714 0.00000 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 10:40:11 2021, MaxMem= 4294967296 cpu: 454.7 elap: 31.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 8.95D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.744667 -3.986694 -1.994673 + 2 6 0 -4.620300 -3.067222 -3.038084 + 3 6 0 -3.585198 -2.133178 -3.002913 + 4 6 0 -2.671332 -2.105699 -1.943590 + 5 6 0 -2.820849 -3.017404 -0.898476 + 6 6 0 -3.855452 -3.952826 -0.917427 + 7 1 0 -5.549374 -4.719508 -2.017555 + 8 1 0 -5.314308 -3.055005 -3.875822 + 9 1 0 -2.117626 -2.980168 -0.073316 + 10 1 0 -3.964268 -4.658557 -0.095732 + 11 8 0 -3.470080 -1.208626 -4.015237 + 12 6 0 -3.187222 0.108958 -3.508769 + 13 1 0 -4.010914 0.403726 -2.847602 + 14 1 0 -3.192242 0.768480 -4.380059 + 15 17 0 -0.980865 2.722202 -3.774496 + 16 6 0 -0.242819 3.084990 0.594071 + 17 7 0 -1.478851 2.773388 0.123826 + 18 1 0 -1.589996 2.702477 -0.881289 + 19 7 0 0.729889 3.023974 -0.347110 + 20 1 0 0.413979 2.783137 -1.280596 + 21 6 0 2.007299 3.733138 -0.345712 + 22 6 0 1.977509 4.756498 -1.498025 + 23 1 0 2.077300 4.263392 0.605448 + 24 6 0 4.512070 3.412218 -0.869485 + 25 6 0 3.322618 5.429808 -1.754240 + 26 1 0 1.664857 4.240087 -2.419570 + 27 1 0 1.195184 5.493120 -1.274630 + 28 6 0 4.387786 4.374301 -2.048156 + 29 1 0 5.241534 2.620050 -1.078171 + 30 1 0 4.897454 3.961235 -0.001320 + 31 1 0 3.228342 6.136150 -2.589148 + 32 1 0 3.619947 6.019576 -0.873426 + 33 1 0 5.360346 4.842866 -2.246645 + 34 1 0 4.112543 3.818888 -2.958576 + 35 6 0 -2.678177 2.714488 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3.478947 2.215155 + 116 6 0 -1.484601 -1.171489 -2.019227 + 117 1 0 -0.731930 -1.674463 -2.638314 + 118 8 0 -0.882695 -0.947616 -0.775198 + 119 6 0 -1.864146 0.198739 -2.752999 + 120 1 0 -2.000673 0.908567 -1.937632 + 121 6 0 -0.677984 0.652180 -3.592144 + 122 6 0 -0.575632 0.070514 -4.978436 + 123 1 0 0.006215 0.718867 -5.640357 + 124 1 0 -0.032645 -0.881790 -4.885410 + 125 1 0 -1.546889 -0.134280 -5.435797 + 126 6 0 0.671547 0.807814 -2.899221 + 127 1 0 1.470064 0.250725 -3.399092 + 128 1 0 0.802164 1.886073 -3.045318 + 129 1 0 0.621532 0.535075 -1.844433 + 130 1 0 -1.544279 -0.489183 -0.203299 + 131 6 0 1.508405 -3.429597 2.293647 + 132 6 0 1.431918 -4.765590 1.976607 + 133 1 0 2.468598 -2.928836 2.341477 + 134 1 0 2.338943 -5.332843 1.776715 + 135 6 0 -0.984720 -4.700541 2.141810 + 136 6 0 0.172110 -5.406916 1.897414 + 137 1 0 -1.953653 -5.194629 2.080597 + 138 1 0 0.120931 -6.463661 1.641661 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0377363 0.0346788 0.0308488 + Leave Link 202 at Thu Oct 7 10:40:11 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13271.6756422201 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034879795 Hartrees. + Nuclear repulsion after empirical dispersion term = 13271.2721542406 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7317 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.16D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 660 + GePol: Fraction of low-weight points (<1% of avg) = 9.02% + GePol: Cavity surface area = 895.637 Ang**2 + GePol: Cavity volume = 1287.642 Ang**3 + Leave Link 301 at Thu Oct 7 10:40:12 2021, MaxMem= 4294967296 cpu: 3.8 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1250 1226 1235 1241 1250 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 10:40:34 2021, MaxMem= 4294967296 cpu: 321.4 elap: 22.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 10:40:35 2021, MaxMem= 4294967296 cpu: 13.3 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999506 0.003798 -0.001854 -0.031135 Ang= 3.60 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09087524351 + Leave Link 401 at Thu Oct 7 10:40:58 2021, MaxMem= 4294967296 cpu: 333.9 elap: 22.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 160615467. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-14 for 1827. + Iteration 1 A*A^-1 deviation from orthogonality is 1.09D-14 for 1827 285. + Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-14 for 1827. + Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 3136 752. + E= -3705.12011972952 + DIIS: error= 3.98D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.12011972952 IErMin= 1 ErrMin= 3.98D-03 + ErrMax= 3.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 4.88D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.508 Goal= None Shift= 0.000 + GapD= 0.508 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.61D-04 MaxDP=2.25D-02 OVMax= 3.01D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.60D-04 CP: 9.98D-01 + E= -3705.20559127126 Delta-E= -0.085471541741 Rises=F Damp=F + DIIS: error= 5.18D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20559127126 IErMin= 2 ErrMin= 5.18D-04 + ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 4.88D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 + Coeff-Com: -0.600D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.597D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.09D-05 MaxDP=4.32D-03 DE=-8.55D-02 OVMax= 8.75D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.84D-05 CP: 9.98D-01 1.05D+00 + E= -3705.20591730166 Delta-E= -0.000326030397 Rises=F Damp=F + DIIS: error= 4.68D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20591730166 IErMin= 3 ErrMin= 4.68D-04 + ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-04 BMatP= 5.83D-04 + IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01 + Coeff-Com: -0.429D-01 0.637D+00 0.406D+00 + Coeff-En: 0.000D+00 0.351D+00 0.649D+00 + Coeff: -0.136D-01 0.441D+00 0.573D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=4.78D-05 MaxDP=4.56D-03 DE=-3.26D-04 OVMax= 8.46D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.93D-05 CP: 9.98D-01 1.06D+00 3.62D-01 + E= -3705.20630921920 Delta-E= -0.000391917540 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20630921920 IErMin= 4 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 5.83D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 + Coeff-Com: -0.126D-01 0.154D+00 0.405D+00 0.454D+00 + Coeff-En: 0.000D+00 0.000D+00 0.377D+00 0.623D+00 + Coeff: -0.126D-01 0.153D+00 0.405D+00 0.455D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=2.08D-03 DE=-3.92D-04 OVMax= 4.33D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.16D-06 CP: 9.98D-01 1.06D+00 6.27D-01 5.60D-01 + E= -3705.20673588356 Delta-E= -0.000426664359 Rises=F Damp=F + DIIS: error= 8.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20673588356 IErMin= 5 ErrMin= 8.26D-05 + ErrMax= 8.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 4.50D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-02 0.302D-02 0.197D+00 0.289D+00 0.513D+00 + Coeff: -0.166D-02 0.302D-02 0.197D+00 0.289D+00 0.513D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.91D-06 MaxDP=5.30D-04 DE=-4.27D-04 OVMax= 7.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.48D-06 CP: 9.98D-01 1.06D+00 6.25D-01 6.15D-01 6.44D-01 + E= -3705.20674739173 Delta-E= -0.000011508175 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20674739173 IErMin= 6 ErrMin= 2.70D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 1.36D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.483D-03-0.164D-01 0.680D-01 0.115D+00 0.301D+00 0.532D+00 + Coeff: 0.483D-03-0.164D-01 0.680D-01 0.115D+00 0.301D+00 0.532D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.99D-04 DE=-1.15D-05 OVMax= 2.39D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.25D-07 CP: 9.98D-01 1.06D+00 6.31D-01 6.20D-01 6.65D-01 + CP: 5.60D-01 + E= -3705.20674842458 Delta-E= -0.000001032848 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20674842458 IErMin= 7 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.29D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-03-0.104D-01 0.221D-01 0.417D-01 0.133D+00 0.324D+00 + Coeff-Com: 0.489D+00 + Coeff: 0.457D-03-0.104D-01 0.221D-01 0.417D-01 0.133D+00 0.324D+00 + Coeff: 0.489D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.16D-07 MaxDP=5.84D-05 DE=-1.03D-06 OVMax= 8.77D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.51D-07 CP: 9.98D-01 1.06D+00 6.32D-01 6.19D-01 6.68D-01 + CP: 6.01D-01 5.85D-01 + E= -3705.20674856836 Delta-E= -0.000000143784 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20674856836 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 1.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03-0.359D-02 0.433D-02 0.935D-02 0.365D-01 0.111D+00 + Coeff-Com: 0.252D+00 0.590D+00 + Coeff: 0.181D-03-0.359D-02 0.433D-02 0.935D-02 0.365D-01 0.111D+00 + Coeff: 0.252D+00 0.590D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=1.49D-05 DE=-1.44D-07 OVMax= 2.17D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.65D-08 CP: 9.98D-01 1.06D+00 6.32D-01 6.19D-01 6.70D-01 + CP: 6.11D-01 6.35D-01 7.22D-01 + E= -3705.20674857560 Delta-E= -0.000000007240 Rises=F Damp=F + DIIS: error= 8.64D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20674857560 IErMin= 9 ErrMin= 8.64D-07 + ErrMax= 8.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 9.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.396D-04-0.588D-03-0.647D-03-0.525D-03 0.212D-02 0.178D-01 + Coeff-Com: 0.775D-01 0.343D+00 0.562D+00 + Coeff: 0.396D-04-0.588D-03-0.647D-03-0.525D-03 0.212D-02 0.178D-01 + Coeff: 0.775D-01 0.343D+00 0.562D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.57D-08 MaxDP=4.93D-06 DE=-7.24D-09 OVMax= 9.05D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.28D-08 CP: 9.98D-01 1.06D+00 6.32D-01 6.19D-01 6.70D-01 + CP: 6.12D-01 6.39D-01 7.80D-01 6.81D-01 + E= -3705.20674857636 Delta-E= -0.000000000757 Rises=F Damp=F + DIIS: error= 2.24D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20674857636 IErMin=10 ErrMin= 2.24D-07 + ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 1.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-05 0.538D-04-0.820D-03-0.128D-02-0.275D-02-0.201D-02 + Coeff-Com: 0.163D-01 0.129D+00 0.318D+00 0.543D+00 + Coeff: 0.324D-05 0.538D-04-0.820D-03-0.128D-02-0.275D-02-0.201D-02 + Coeff: 0.163D-01 0.129D+00 0.318D+00 0.543D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.66D-08 MaxDP=2.18D-06 DE=-7.57D-10 OVMax= 3.31D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.95D-09 CP: 9.98D-01 1.06D+00 6.32D-01 6.19D-01 6.70D-01 + CP: 6.12D-01 6.41D-01 7.93D-01 7.19D-01 6.26D-01 + E= -3705.20674857764 Delta-E= -0.000000001281 Rises=F Damp=F + DIIS: error= 7.09D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20674857764 IErMin=11 ErrMin= 7.09D-08 + ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.213D-05 0.980D-04-0.464D-03-0.768D-03-0.199D-02-0.315D-02 + Coeff-Com: 0.241D-02 0.463D-01 0.143D+00 0.340D+00 0.475D+00 + Coeff: -0.213D-05 0.980D-04-0.464D-03-0.768D-03-0.199D-02-0.315D-02 + Coeff: 0.241D-02 0.463D-01 0.143D+00 0.340D+00 0.475D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.93D-09 MaxDP=7.27D-07 DE=-1.28D-09 OVMax= 1.02D-06 + + Error on total polarization charges = 0.01456 + SCF Done: E(RB3LYP) = -3705.20674858 A.U. after 11 cycles + NFock= 11 Conv=0.59D-08 -V/T= 2.0042 + KE= 3.689821149557D+03 PE=-3.520394856625D+04 EE= 1.453764851388D+04 + Leave Link 502 at Thu Oct 7 11:04:56 2021, MaxMem= 4294967296 cpu: 22255.2 elap: 1438.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 253 + Leave Link 701 at Thu Oct 7 11:05:17 2021, MaxMem= 4294967296 cpu: 336.1 elap: 21.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 11:05:18 2021, MaxMem= 4294967296 cpu: 3.4 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 11:09:38 2021, MaxMem= 4294967296 cpu: 3911.2 elap: 260.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.67335341D+00 1.10893327D+00-1.45273466D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000018897 0.000415756 0.000615903 + 2 6 -0.000104802 -0.000120943 -0.000019534 + 3 6 0.000300627 0.000303122 -0.000396449 + 4 6 -0.001071847 -0.000254735 0.000948526 + 5 6 0.000380324 -0.000381170 -0.000158763 + 6 6 -0.000087811 0.000048604 0.000051959 + 7 1 0.000023993 0.000071564 0.000057660 + 8 1 0.000079948 -0.000083052 -0.000083997 + 9 1 -0.000253500 -0.000048986 -0.000712066 + 10 1 -0.000143673 0.000117378 0.000068217 + 11 8 -0.000263844 -0.000340338 0.000119524 + 12 6 0.001156896 0.000120602 0.001556944 + 13 1 -0.000373225 -0.000951417 0.000213796 + 14 1 0.001046287 0.000335023 -0.000401872 + 15 17 0.022185346 -0.008236962 0.011643816 + 16 6 -0.000649908 -0.000564266 -0.000213289 + 17 7 -0.000077080 0.003441817 -0.000434525 + 18 1 -0.000000856 -0.001380733 0.000480246 + 19 7 0.000416380 0.000713644 0.001565835 + 20 1 0.000743470 -0.001001289 0.000501123 + 21 6 0.001062246 0.000980213 0.000148376 + 22 6 0.000892843 -0.000566469 -0.000048154 + 23 1 -0.000253447 -0.000655037 0.000549896 + 24 6 -0.000348615 -0.000202726 0.000458129 + 25 6 -0.000160195 -0.000297229 -0.000343049 + 26 1 0.000189062 -0.000063131 -0.000136611 + 27 1 -0.000028956 0.000060960 0.000085436 + 28 6 0.000175365 -0.000071552 -0.000170018 + 29 1 -0.000263079 -0.000185684 0.000132724 + 30 1 0.000040089 -0.000596214 0.001266886 + 31 1 0.000076619 -0.000087336 0.000029430 + 32 1 -0.000132093 0.000142081 0.000044693 + 33 1 -0.000066569 -0.000054973 -0.000057035 + 34 1 0.000006142 0.000114996 0.000060192 + 35 6 -0.000129957 -0.003590231 0.001445550 + 36 1 -0.000945793 -0.001216289 -0.001071233 + 37 6 0.003941652 -0.003295157 -0.001502074 + 38 6 0.000083438 0.000722858 -0.000465553 + 39 6 0.000586263 0.000609582 0.000306379 + 40 1 0.000178528 0.000304787 0.000211494 + 41 1 0.000126846 0.000012784 0.000458860 + 42 1 0.000093769 -0.000014143 -0.000038983 + 43 6 0.000451115 -0.000090045 -0.000824629 + 44 1 -0.000564982 0.000149125 0.000184608 + 45 1 0.000322876 0.000199302 -0.000404548 + 46 1 0.000076626 -0.000151649 -0.000176482 + 47 6 0.000241542 0.000100967 -0.000122643 + 48 1 0.000059286 0.000009206 0.000040203 + 49 1 -0.000079766 -0.000191086 -0.000141948 + 50 1 0.000030580 -0.000005031 0.000072245 + 51 8 -0.003101813 0.006109066 0.006798781 + 52 6 0.000576224 -0.000617497 0.000342924 + 53 6 -0.000353062 -0.001027329 -0.000411288 + 54 6 -0.000622244 0.000256212 0.000166833 + 55 6 0.000236677 0.000107702 -0.000552336 + 56 1 -0.000535890 0.000109597 -0.000193735 + 57 1 -0.000352179 0.000459832 0.000192557 + 58 1 0.000015411 0.000228498 0.000121495 + 59 1 0.000137487 0.000131491 -0.000114995 + 60 1 -0.000067558 -0.000025306 -0.000129862 + 61 1 0.000010608 0.000030129 0.000124940 + 62 7 -0.002408963 0.001248541 -0.003456697 + 63 6 0.000460367 -0.001240848 0.000443614 + 64 1 0.000597265 -0.000135820 -0.000808827 + 65 1 0.000296818 0.000287695 -0.000253554 + 66 1 0.000017927 -0.000038559 0.000067446 + 67 6 -0.000307269 0.001824746 -0.000437965 + 68 6 0.000129247 -0.000303684 0.000768742 + 69 6 0.000776578 -0.000116493 0.000647592 + 70 6 0.000320667 0.000261604 0.000403406 + 71 1 -0.000284985 0.000014916 0.000202634 + 72 6 -0.000669777 -0.000257318 0.000148202 + 73 1 0.000437824 0.000517145 -0.000117135 + 74 6 -0.000310762 0.000034807 -0.000109969 + 75 1 -0.000007580 -0.000266251 0.000097417 + 76 7 -0.001184237 -0.001542731 0.000475686 + 77 6 -0.000336989 0.000564342 -0.000009822 + 78 6 0.000345776 0.000343812 -0.000076651 + 79 6 0.000322079 -0.000385361 0.000999853 + 80 6 -0.000009935 -0.000587544 -0.000342600 + 81 1 -0.000112253 -0.000086486 0.000004384 + 82 6 -0.000067737 0.000344863 -0.000943836 + 83 1 0.000046614 -0.000014453 -0.000005856 + 84 1 0.000415985 -0.000132436 -0.001111681 + 85 1 -0.000292937 -0.000011261 -0.000430687 + 86 6 -0.001605330 0.000448199 0.001243394 + 87 8 0.000316286 0.000744658 0.000752246 + 88 6 0.000013465 0.000078136 -0.000001017 + 89 1 -0.000032593 -0.000079606 0.000133118 + 90 1 -0.000889833 0.000197530 0.000092006 + 91 6 0.000229022 0.000034284 0.000164387 + 92 1 0.000023418 0.000035965 -0.000041914 + 93 1 -0.000263888 0.000052584 -0.000088507 + 94 1 -0.000116578 0.000003207 -0.000014351 + 95 8 0.000515202 0.000421509 -0.001245689 + 96 6 -0.000028151 0.000367472 -0.001006980 + 97 6 -0.000793609 -0.000968230 -0.000149306 + 98 6 0.000431998 0.000556964 -0.000220000 + 99 6 0.000131227 0.000122137 0.000122523 + 100 1 0.000579645 0.000029128 -0.001045747 + 101 6 -0.000216183 -0.000077187 0.000116686 + 102 1 -0.000088301 0.000397972 0.000145184 + 103 6 0.000017219 -0.000101365 0.000406901 + 104 6 0.000313347 0.000161056 0.000213319 + 105 1 -0.000002322 0.000152554 0.000034023 + 106 6 0.000429762 0.000459993 -0.000233897 + 107 1 -0.000549460 -0.000050372 0.000731897 + 108 6 -0.000316106 -0.000096877 0.000055273 + 109 6 -0.000142698 -0.000046055 0.000027246 + 110 1 -0.000063850 0.000044043 -0.000072964 + 111 1 -0.000015477 0.000008526 0.000018216 + 112 1 0.000004331 0.000004866 0.000073376 + 113 6 -0.000750197 0.000513172 -0.001045298 + 114 1 -0.000481329 -0.000275452 0.000192896 + 115 16 0.001385205 0.000112084 -0.001035317 + 116 6 0.005347821 0.007920759 0.007861086 + 117 1 -0.001760011 -0.001082915 -0.001226905 + 118 8 0.001677320 0.003469612 -0.000710286 + 119 6 -0.008323303 -0.007492771 -0.008564830 + 120 1 -0.000511251 -0.000430498 -0.001439245 + 121 6 0.001621926 0.011854155 0.001450502 + 122 6 0.001988811 0.001003498 0.001058607 + 123 1 -0.001548503 -0.000276359 -0.000858864 + 124 1 0.001116138 -0.000562702 0.000010632 + 125 1 -0.000285226 0.000965522 0.000662019 + 126 6 0.003353408 0.002363320 0.002004915 + 127 1 0.001196227 -0.001286890 -0.001384662 + 128 1 -0.025349421 -0.008973685 -0.013359100 + 129 1 -0.001150972 0.000025507 -0.000783709 + 130 1 -0.001467260 -0.000753541 -0.000083224 + 131 6 0.000531441 0.000618121 -0.000161061 + 132 6 0.000479576 -0.000432624 -0.000188853 + 133 1 0.001382662 -0.000374972 -0.000574434 + 134 1 0.000488913 -0.000123439 -0.000160377 + 135 6 0.000003706 -0.000210123 0.000284932 + 136 6 -0.000005327 0.000094076 -0.000130362 + 137 1 0.000120931 0.000071179 0.000032705 + 138 1 -0.000008469 0.000001756 0.000044605 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025349421 RMS 0.002412450 + Leave Link 716 at Thu Oct 7 11:09:38 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021184781 RMS 0.002550015 + Search for a local minimum. + Step number 26 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23200D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 25 26 + DE= -2.32D-03 DEPred=-4.49D-03 R= 5.15D-01 + TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 3.0000D-01 1.5241D+00 + Trust test= 5.15D-01 RLast= 5.08D-01 DXMaxT set to 3.00D-01 + ITU= 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 + ITU= 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00229 0.00256 0.00265 0.00274 0.00279 + Eigenvalues --- 0.00339 0.00377 0.00409 0.00427 0.00502 + Eigenvalues --- 0.00503 0.00603 0.00625 0.00670 0.00690 + Eigenvalues --- 0.00856 0.00929 0.00982 0.01027 0.01091 + Eigenvalues --- 0.01122 0.01177 0.01268 0.01333 0.01375 + Eigenvalues --- 0.01390 0.01433 0.01473 0.01488 0.01547 + Eigenvalues --- 0.01604 0.01626 0.01685 0.01720 0.01753 + Eigenvalues --- 0.01770 0.01784 0.01792 0.01798 0.01809 + Eigenvalues --- 0.01820 0.01823 0.01867 0.01873 0.01902 + Eigenvalues --- 0.01978 0.01989 0.02001 0.02003 0.02010 + Eigenvalues --- 0.02011 0.02018 0.02031 0.02048 0.02062 + Eigenvalues --- 0.02082 0.02093 0.02103 0.02113 0.02118 + Eigenvalues --- 0.02124 0.02134 0.02136 0.02148 0.02151 + Eigenvalues --- 0.02152 0.02154 0.02159 0.02164 0.02165 + Eigenvalues --- 0.02171 0.02177 0.02179 0.02184 0.02221 + Eigenvalues --- 0.02225 0.02251 0.02261 0.02265 0.02289 + Eigenvalues --- 0.02460 0.02664 0.02715 0.02893 0.03099 + Eigenvalues --- 0.03119 0.03563 0.03613 0.03673 0.03870 + Eigenvalues --- 0.04032 0.04103 0.04252 0.04377 0.04445 + Eigenvalues --- 0.04579 0.04646 0.04716 0.04759 0.04769 + Eigenvalues --- 0.04871 0.04942 0.04972 0.05040 0.05123 + Eigenvalues --- 0.05146 0.05244 0.05263 0.05332 0.05346 + Eigenvalues --- 0.05381 0.05389 0.05427 0.05472 0.05515 + Eigenvalues --- 0.05533 0.05559 0.05585 0.05605 0.05644 + Eigenvalues --- 0.05652 0.05657 0.05691 0.05764 0.05768 + Eigenvalues --- 0.05788 0.05862 0.05920 0.06043 0.06101 + Eigenvalues --- 0.06202 0.06360 0.06444 0.06532 0.06796 + Eigenvalues --- 0.06879 0.07004 0.07076 0.07134 0.07457 + Eigenvalues --- 0.07564 0.07734 0.07877 0.07941 0.07955 + Eigenvalues --- 0.08025 0.08294 0.08389 0.08489 0.08768 + Eigenvalues --- 0.08886 0.09256 0.09485 0.10329 0.10494 + Eigenvalues --- 0.10878 0.11201 0.11302 0.11435 0.11796 + Eigenvalues --- 0.12003 0.12160 0.12864 0.13399 0.13547 + Eigenvalues --- 0.13828 0.14314 0.14841 0.15208 0.15476 + Eigenvalues --- 0.15694 0.15885 0.15954 0.15965 0.15982 + Eigenvalues --- 0.15987 0.15989 0.15992 0.15993 0.15994 + Eigenvalues --- 0.15995 0.15996 0.15996 0.15997 0.15998 + Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16005 0.16011 0.16015 0.16028 + Eigenvalues --- 0.16052 0.16105 0.16321 0.16884 0.17640 + Eigenvalues --- 0.17764 0.18196 0.18896 0.19131 0.19692 + Eigenvalues --- 0.20334 0.20448 0.21416 0.21577 0.21929 + Eigenvalues --- 0.21991 0.21998 0.22003 0.22242 0.22309 + Eigenvalues --- 0.22611 0.22653 0.22679 0.22831 0.23251 + Eigenvalues --- 0.23420 0.23525 0.23535 0.23741 0.24085 + Eigenvalues --- 0.24325 0.24373 0.24425 0.24614 0.24720 + Eigenvalues --- 0.24741 0.24783 0.24847 0.24879 0.24976 + Eigenvalues --- 0.25010 0.25484 0.25627 0.25855 0.26242 + Eigenvalues --- 0.26562 0.27441 0.27662 0.27926 0.28308 + Eigenvalues --- 0.28524 0.28649 0.28748 0.28945 0.29055 + Eigenvalues --- 0.29216 0.29326 0.29369 0.29446 0.29522 + Eigenvalues --- 0.29644 0.30302 0.31122 0.31369 0.32140 + Eigenvalues --- 0.32663 0.33152 0.33521 0.33528 0.33592 + Eigenvalues --- 0.33654 0.33682 0.33716 0.33783 0.33859 + Eigenvalues --- 0.33876 0.33881 0.33893 0.33899 0.33909 + Eigenvalues --- 0.33926 0.33930 0.33934 0.33948 0.33953 + Eigenvalues --- 0.34003 0.34008 0.34012 0.34022 0.34041 + Eigenvalues --- 0.34056 0.34070 0.34107 0.34113 0.34130 + Eigenvalues --- 0.34135 0.34140 0.34152 0.34163 0.34205 + Eigenvalues --- 0.34209 0.34228 0.34249 0.34276 0.34302 + Eigenvalues --- 0.34315 0.34345 0.34400 0.34498 0.34561 + Eigenvalues --- 0.34577 0.34640 0.34717 0.34806 0.34883 + Eigenvalues --- 0.34889 0.34900 0.34927 0.34934 0.34983 + Eigenvalues --- 0.34989 0.35008 0.35015 0.35021 0.35049 + Eigenvalues --- 0.35092 0.35099 0.35118 0.35126 0.35170 + Eigenvalues --- 0.35199 0.35278 0.35454 0.35579 0.35590 + Eigenvalues --- 0.35604 0.36175 0.36475 0.36502 0.36679 + Eigenvalues --- 0.36795 0.36951 0.37369 0.37650 0.38811 + Eigenvalues --- 0.39175 0.39327 0.39757 0.39825 0.40078 + Eigenvalues --- 0.40309 0.40694 0.40944 0.41057 0.41830 + Eigenvalues --- 0.41965 0.42096 0.42284 0.42525 0.42684 + Eigenvalues --- 0.42740 0.42776 0.43077 0.43706 0.44587 + Eigenvalues --- 0.44672 0.45227 0.45504 0.46494 0.46924 + Eigenvalues --- 0.46996 0.47659 0.47812 0.47847 0.48003 + Eigenvalues --- 0.48245 0.49037 0.49106 0.49163 0.49544 + Eigenvalues --- 0.49667 0.52023 0.54027 0.54340 0.55651 + Eigenvalues --- 0.57744 0.63116 0.73715 0.86160 0.95258 + Eigenvalues --- 1.67249 2.44978 4.07955 9.63248 23.38862 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.85588812D-03 EMin= 2.29116478D-03 + Quartic linear search produced a step of -0.27349. + Iteration 1 RMS(Cart)= 0.17130619 RMS(Int)= 0.00283462 + Iteration 2 RMS(Cart)= 0.01137467 RMS(Int)= 0.00007823 + Iteration 3 RMS(Cart)= 0.00004750 RMS(Int)= 0.00007779 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007779 + Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000168 + Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000187 + Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000207 + ITry= 1 IFail=0 DXMaxC= 8.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63859 -0.00068 0.00035 -0.00556 -0.00521 2.63338 + R2 2.64042 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-0.00705 + D402 3.13705 -0.00007 -0.00041 0.00235 0.00195 3.13900 + D403 -3.13648 -0.00026 0.00043 -0.00870 -0.00826 3.13844 + D404 0.00491 -0.00007 0.00012 -0.00372 -0.00360 0.00131 + D405 0.01164 0.00002 -0.00041 0.00320 0.00279 0.01443 + D406 -3.12975 -0.00017 -0.00009 -0.00179 -0.00189 -3.13163 + D407 3.14149 0.00031 -0.00019 0.00497 0.00478 -3.13692 + D408 0.00010 0.00011 0.00013 -0.00002 0.00010 0.00020 + Item Value Threshold Converged? + Maximum Force 0.017455 0.000450 NO + RMS Force 0.002320 0.000300 NO + Maximum Displacement 0.830023 0.001800 NO + RMS Displacement 0.177584 0.001200 NO + Predicted change in Energy=-4.769462D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 11:09:43 2021, MaxMem= 4294967296 cpu: 66.1 elap: 4.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.95D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.591450 -4.249729 -1.828407 + 2 6 0 -4.304890 -3.523564 -2.982741 + 3 6 0 -3.278740 -2.581115 -2.954676 + 4 6 0 -2.525908 -2.354335 -1.793098 + 5 6 0 -2.844461 -3.070802 -0.640176 + 6 6 0 -3.873642 -4.012221 -0.654100 + 7 1 0 -5.391183 -4.988106 -1.843183 + 8 1 0 -4.869027 -3.665715 -3.901979 + 9 1 0 -2.273851 -2.880137 0.261256 + 10 1 0 -4.112841 -4.566643 0.250749 + 11 8 0 -3.026887 -1.839646 -4.084343 + 12 6 0 -2.821509 -0.449938 -3.772589 + 13 1 0 -3.722106 -0.064162 -3.277238 + 14 1 0 -2.721492 0.058290 -4.734576 + 15 17 0 -0.510071 2.045357 -4.242067 + 16 6 0 -0.304760 3.134442 0.274341 + 17 7 0 -1.498873 2.813180 -0.281323 + 18 1 0 -1.525702 2.617938 -1.277177 + 19 7 0 0.752758 2.990820 -0.558478 + 20 1 0 0.536008 2.663006 -1.495900 + 21 6 0 2.021263 3.712937 -0.480646 + 22 6 0 2.083895 4.671960 -1.687443 + 23 1 0 1.986510 4.292693 0.443403 + 24 6 0 4.575060 3.441527 -0.735914 + 25 6 0 3.433121 5.364716 -1.853288 + 26 1 0 1.867925 4.097921 -2.601253 + 27 1 0 1.272418 5.403267 -1.581963 + 28 6 0 4.546073 4.326691 -1.978837 + 29 1 0 5.340553 2.660171 -0.822604 + 30 1 0 4.860124 4.052469 0.127601 + 31 1 0 3.403671 6.022014 -2.732111 + 32 1 0 3.631164 6.009807 -0.983222 + 33 1 0 5.522127 4.811963 -2.108796 + 34 1 0 4.377509 3.710547 -2.876231 + 35 6 0 -2.752877 2.900287 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3.697862 1.869204 + 116 6 0 -1.330440 -1.426256 -1.855831 + 117 1 0 -0.498107 -2.032868 -2.232715 + 118 8 0 -0.898276 -0.909915 -0.635634 + 119 6 0 -1.596945 -0.221258 -2.874142 + 120 1 0 -1.816369 0.636241 -2.224893 + 121 6 0 -0.309840 0.050247 -3.618025 + 122 6 0 -0.042839 -0.790470 -4.840103 + 123 1 0 0.692915 -0.310734 -5.492797 + 124 1 0 0.395653 -1.735774 -4.486756 + 125 1 0 -0.940127 -1.028544 -5.416257 + 126 6 0 0.927878 0.329990 -2.781880 + 127 1 0 1.749326 -0.338025 -3.036055 + 128 1 0 1.123124 1.356531 -3.115923 + 129 1 0 0.725123 0.281005 -1.710914 + 130 1 0 -1.605969 -0.325088 -0.278128 + 131 6 0 1.011342 -3.329444 2.687072 + 132 6 0 0.857942 -4.683820 2.497989 + 133 1 0 2.001405 -2.893577 2.772150 + 134 1 0 1.731148 -5.329470 2.434483 + 135 6 0 -1.551455 -4.443387 2.461845 + 136 6 0 -0.436101 -5.245667 2.380079 + 137 1 0 -2.547525 -4.875611 2.375563 + 138 1 0 -0.546404 -6.317879 2.228272 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0372597 0.0343958 0.0302806 + Leave Link 202 at Thu Oct 7 11:09:43 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13203.8117337148 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3989295170 Hartrees. + Nuclear repulsion after empirical dispersion term = 13203.4128041978 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7444 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 676 + GePol: Fraction of low-weight points (<1% of avg) = 9.08% + GePol: Cavity surface area = 904.151 Ang**2 + GePol: Cavity volume = 1293.986 Ang**3 + Leave Link 301 at Thu Oct 7 11:09:44 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.54D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1259 1226 1237 1251 1259 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 11:09:57 2021, MaxMem= 4294967296 cpu: 209.4 elap: 13.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 11:09:59 2021, MaxMem= 4294967296 cpu: 16.4 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997543 0.052713 0.046020 0.003270 Ang= 8.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09307779231 + Leave Link 401 at Thu Oct 7 11:10:21 2021, MaxMem= 4294967296 cpu: 322.8 elap: 21.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 166239408. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3711. + Iteration 1 A*A^-1 deviation from orthogonality is 4.82D-15 for 1835 114. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 7436. + Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1835 114. + E= -3705.10385814353 + DIIS: error= 4.76D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.10385814353 IErMin= 1 ErrMin= 4.76D-03 + ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 6.26D-02 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + GapD= 0.519 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.07D-04 MaxDP=2.30D-02 OVMax= 3.02D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.07D-04 CP: 9.98D-01 + E= -3705.20347048459 Delta-E= -0.099612341066 Rises=F Damp=F + DIIS: error= 6.29D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20347048459 IErMin= 2 ErrMin= 6.29D-04 + ErrMax= 6.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-04 BMatP= 6.26D-02 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 + Coeff-Com: -0.529D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.525D-01 0.105D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.46D-05 MaxDP=7.08D-03 DE=-9.96D-02 OVMax= 1.72D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.32D-05 CP: 9.98D-01 1.04D+00 + E= -3705.20327956892 Delta-E= 0.000190915671 Rises=F Damp=F + DIIS: error= 8.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20347048459 IErMin= 2 ErrMin= 6.29D-04 + ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 7.68D-04 + IDIUse=3 WtCom= 2.59D-01 WtEn= 7.41D-01 + Coeff-Com: -0.404D-01 0.648D+00 0.392D+00 + Coeff-En: 0.000D+00 0.545D+00 0.455D+00 + Coeff: -0.105D-01 0.572D+00 0.438D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=5.09D-05 MaxDP=5.44D-03 DE= 1.91D-04 OVMax= 1.65D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.47D-05 CP: 9.98D-01 1.05D+00 3.98D-01 + E= -3705.20459569194 Delta-E= -0.001316123020 Rises=F Damp=F + DIIS: error= 3.27D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20459569194 IErMin= 4 ErrMin= 3.27D-04 + ErrMax= 3.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 7.68D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.27D-03 + Coeff-Com: -0.138D-01 0.184D+00 0.277D+00 0.553D+00 + Coeff-En: 0.000D+00 0.000D+00 0.120D+00 0.880D+00 + Coeff: -0.138D-01 0.184D+00 0.276D+00 0.554D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=1.27D-03 DE=-1.32D-03 OVMax= 5.11D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.45D-06 CP: 9.98D-01 1.05D+00 5.33D-01 6.96D-01 + E= -3705.20476899905 Delta-E= -0.000173307104 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20476899905 IErMin= 5 ErrMin= 5.97D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.74D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-02 0.811D-02 0.103D+00 0.331D+00 0.560D+00 + Coeff: -0.192D-02 0.811D-02 0.103D+00 0.331D+00 0.560D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=4.26D-06 MaxDP=4.45D-04 DE=-1.73D-04 OVMax= 8.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.45D-06 CP: 9.98D-01 1.05D+00 5.33D-01 7.70D-01 6.49D-01 + E= -3705.20478126730 Delta-E= -0.000012268254 Rises=F Damp=F + DIIS: error= 1.80D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20478126730 IErMin= 6 ErrMin= 1.80D-05 + ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.33D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-03-0.123D-01 0.335D-01 0.136D+00 0.314D+00 0.529D+00 + Coeff: 0.159D-03-0.123D-01 0.335D-01 0.136D+00 0.314D+00 0.529D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=1.30D-04 DE=-1.23D-05 OVMax= 2.47D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.33D-07 CP: 9.98D-01 1.05D+00 5.37D-01 7.74D-01 6.72D-01 + CP: 5.91D-01 + E= -3705.20478229460 Delta-E= -0.000001027300 Rises=F Damp=F + DIIS: error= 7.21D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20478229460 IErMin= 7 ErrMin= 7.21D-06 + ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D-03-0.842D-02 0.895D-02 0.454D-01 0.128D+00 0.322D+00 + Coeff-Com: 0.504D+00 + Coeff: 0.305D-03-0.842D-02 0.895D-02 0.454D-01 0.128D+00 0.322D+00 + Coeff: 0.504D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=4.90D-05 DE=-1.03D-06 OVMax= 1.17D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.81D-07 CP: 9.98D-01 1.05D+00 5.38D-01 7.75D-01 6.78D-01 + CP: 6.26D-01 5.49D-01 + E= -3705.20478244735 Delta-E= -0.000000152751 Rises=F Damp=F + DIIS: error= 2.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20478244735 IErMin= 8 ErrMin= 2.88D-06 + ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 1.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-03-0.371D-02 0.181D-02 0.125D-01 0.422D-01 0.133D+00 + Coeff-Com: 0.293D+00 0.521D+00 + Coeff: 0.164D-03-0.371D-02 0.181D-02 0.125D-01 0.422D-01 0.133D+00 + Coeff: 0.293D+00 0.521D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=1.86D-05 DE=-1.53D-07 OVMax= 3.83D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.04D-07 CP: 9.98D-01 1.05D+00 5.38D-01 7.75D-01 6.79D-01 + CP: 6.37D-01 6.15D-01 6.41D-01 + E= -3705.20478246083 Delta-E= -0.000000013479 Rises=F Damp=F + DIIS: error= 1.09D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20478246083 IErMin= 9 ErrMin= 1.09D-06 + ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 1.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D-04-0.803D-03-0.381D-03-0.412D-04 0.399D-02 0.266D-01 + Coeff-Com: 0.908D-01 0.301D+00 0.578D+00 + Coeff: 0.464D-04-0.803D-03-0.381D-03-0.412D-04 0.399D-02 0.266D-01 + Coeff: 0.908D-01 0.301D+00 0.578D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=5.60D-08 MaxDP=4.72D-06 DE=-1.35D-08 OVMax= 1.18D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.65D-08 CP: 9.98D-01 1.05D+00 5.38D-01 7.75D-01 6.80D-01 + CP: 6.38D-01 6.18D-01 7.22D-01 6.73D-01 + E= -3705.20478246257 Delta-E= -0.000000001739 Rises=F Damp=F + DIIS: error= 3.16D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20478246257 IErMin=10 ErrMin= 3.16D-07 + ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.564D-05 0.218D-04-0.463D-03-0.167D-02-0.323D-02-0.196D-02 + Coeff-Com: 0.151D-01 0.110D+00 0.346D+00 0.536D+00 + Coeff: 0.564D-05 0.218D-04-0.463D-03-0.167D-02-0.323D-02-0.196D-02 + Coeff: 0.151D-01 0.110D+00 0.346D+00 0.536D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=2.07D-08 MaxDP=1.92D-06 DE=-1.74D-09 OVMax= 3.99D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.29D-08 CP: 9.98D-01 1.05D+00 5.38D-01 7.75D-01 6.80D-01 + CP: 6.39D-01 6.20D-01 7.27D-01 7.25D-01 6.12D-01 + E= -3705.20478246335 Delta-E= -0.000000000775 Rises=F Damp=F + DIIS: error= 1.41D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20478246335 IErMin=11 ErrMin= 1.41D-07 + ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-11 BMatP= 3.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-05 0.930D-04-0.231D-03-0.953D-03-0.225D-02-0.378D-02 + Coeff-Com: -0.395D-03 0.328D-01 0.141D+00 0.312D+00 0.522D+00 + Coeff: -0.119D-05 0.930D-04-0.231D-03-0.953D-03-0.225D-02-0.378D-02 + Coeff: -0.395D-03 0.328D-01 0.141D+00 0.312D+00 0.522D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=6.57D-09 MaxDP=7.79D-07 DE=-7.75D-10 OVMax= 1.45D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.20478246 A.U. after 11 cycles + NFock= 11 Conv=0.66D-08 -V/T= 2.0042 + KE= 3.689840408854D+03 PE=-3.506815296840D+04 EE= 1.446969497288D+04 + Leave Link 502 at Thu Oct 7 11:34:08 2021, MaxMem= 4294967296 cpu: 21870.4 elap: 1427.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 258 + Leave Link 701 at Thu Oct 7 11:34:30 2021, MaxMem= 4294967296 cpu: 346.0 elap: 21.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 11:34:30 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 11:38:26 2021, MaxMem= 4294967296 cpu: 3732.2 elap: 236.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.41974686D+00 1.04446620D+00-1.42676239D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000291886 -0.000690720 -0.000739569 + 2 6 -0.000277734 -0.000184184 0.000035209 + 3 6 -0.000359957 0.001452294 -0.000616346 + 4 6 0.000477713 0.000365678 -0.000892749 + 5 6 -0.000560649 -0.000472935 0.001020972 + 6 6 -0.000108120 -0.000379835 -0.000769048 + 7 1 -0.000038177 -0.000059540 -0.000188543 + 8 1 -0.000145912 0.000265261 0.000074381 + 9 1 -0.000322385 0.000222198 0.000356806 + 10 1 -0.000016523 -0.000166794 -0.000348260 + 11 8 0.000007860 0.001244177 0.000135972 + 12 6 -0.002702880 0.000506479 -0.001720882 + 13 1 -0.000180771 -0.001304319 -0.000647767 + 14 1 -0.000475470 0.000741025 -0.000406408 + 15 17 0.022080211 -0.008277362 0.012277425 + 16 6 0.001463313 0.003852009 0.001843143 + 17 7 -0.006139250 0.001743517 0.000545493 + 18 1 -0.000061650 -0.001315415 -0.001722643 + 19 7 -0.003486066 -0.002170284 0.002017299 + 20 1 0.000759112 -0.000872578 -0.000385027 + 21 6 0.001071781 0.002725801 -0.000828084 + 22 6 0.000330484 -0.000460126 -0.001099912 + 23 1 -0.000363190 0.000231846 0.001188124 + 24 6 -0.000462847 -0.000848642 0.000521335 + 25 6 -0.000082900 0.000162017 -0.000312755 + 26 1 0.000032547 -0.000508901 0.000730999 + 27 1 0.000195146 -0.000182641 -0.000264906 + 28 6 0.000120601 -0.000281932 0.000084378 + 29 1 0.000003662 -0.000155459 0.000120746 + 30 1 -0.000174780 -0.000031380 0.000575844 + 31 1 -0.000100130 -0.000211249 0.000055043 + 32 1 0.000125150 0.000225453 0.000154273 + 33 1 -0.000033358 -0.000110642 -0.000055282 + 34 1 0.000131494 0.000145158 -0.000018396 + 35 6 0.004944190 -0.000165262 -0.001685766 + 36 1 0.001649683 0.000686644 -0.001236410 + 37 6 0.000854948 0.000847752 0.002390117 + 38 6 0.001045025 -0.001322471 0.000347176 + 39 6 -0.000806150 -0.001088414 0.000748466 + 40 1 -0.000092025 -0.000484701 -0.000217147 + 41 1 -0.000536630 0.000032439 -0.000341207 + 42 1 0.000182866 -0.000106202 -0.000018172 + 43 6 0.000228381 0.001039654 0.000118487 + 44 1 0.002403239 0.000019814 -0.001771151 + 45 1 -0.000078208 0.000412297 0.000025642 + 46 1 -0.000014112 0.000479828 0.000277352 + 47 6 -0.000516244 -0.000101697 0.000273448 + 48 1 0.000024341 -0.000124482 -0.000064281 + 49 1 0.000132006 0.000361924 0.000037199 + 50 1 -0.000038664 -0.000199191 -0.000045308 + 51 8 0.000694808 -0.001934426 -0.001051481 + 52 6 -0.000120699 -0.000576598 -0.000214801 + 53 6 0.000826777 0.000956693 0.000811524 + 54 6 -0.001150798 0.000253902 -0.000036160 + 55 6 0.000523292 -0.000016541 0.000237114 + 56 1 0.000282702 0.000306073 0.000097372 + 57 1 -0.000466114 0.000024555 0.001537138 + 58 1 -0.000181750 0.000406052 0.000273160 + 59 1 0.000146574 -0.000177660 -0.000031511 + 60 1 -0.000098452 0.000167963 0.000000702 + 61 1 0.000048747 -0.000038575 0.000070200 + 62 7 -0.001746938 -0.000857974 0.002004043 + 63 6 0.000640427 0.000021983 0.000265193 + 64 1 0.000169798 -0.000261966 0.000471606 + 65 1 0.000143869 0.000446631 -0.000024308 + 66 1 0.000038297 0.000079890 0.000116059 + 67 6 -0.000305073 0.000646552 -0.001455903 + 68 6 -0.000401976 -0.001084684 0.000053382 + 69 6 0.000391027 -0.000189831 -0.000234851 + 70 6 -0.000042559 -0.000284615 -0.000951442 + 71 1 -0.000407055 -0.000237503 0.000134056 + 72 6 0.000138930 -0.000061680 0.000799514 + 73 1 0.000549814 0.000585878 0.000404550 + 74 6 -0.000394354 0.000511141 0.000049461 + 75 1 0.000254921 -0.000163733 0.000177496 + 76 7 -0.003229111 -0.000313799 0.000640925 + 77 6 0.000896027 0.001462047 -0.000861190 + 78 6 0.001640157 0.001146159 -0.000677657 + 79 6 -0.003023329 0.000824077 0.000774669 + 80 6 0.000340080 0.000124844 -0.000721132 + 81 1 -0.000061487 -0.000001152 0.000093965 + 82 6 0.000696308 -0.000006910 -0.001314571 + 83 1 0.000184732 -0.000151028 -0.000064966 + 84 1 -0.000031188 0.000135963 -0.000624408 + 85 1 -0.000457530 0.000015280 -0.000814638 + 86 6 0.006204539 -0.003140561 0.000649843 + 87 8 -0.002599157 -0.000068260 -0.001996094 + 88 6 -0.000261205 -0.000350479 -0.000024935 + 89 1 -0.000066261 -0.000301873 -0.000071499 + 90 1 -0.000183772 -0.000075690 0.000183646 + 91 6 0.000174472 -0.000373544 -0.000408173 + 92 1 -0.000034479 0.000091047 -0.000162106 + 93 1 -0.000830456 -0.000654777 -0.000225266 + 94 1 0.000241941 0.000031123 -0.000004378 + 95 8 -0.002132092 0.000647760 -0.000327958 + 96 6 0.001327393 0.001767658 0.001242672 + 97 6 0.000725126 -0.000897722 0.000587886 + 98 6 0.001072860 0.001019022 -0.001210260 + 99 6 0.000694784 0.000355477 -0.000350335 + 100 1 0.000483155 -0.000283228 -0.001205478 + 101 6 0.000659694 -0.000512094 0.000089685 + 102 1 0.000147188 0.000731244 -0.000034634 + 103 6 0.001575349 0.001083067 0.001166977 + 104 6 -0.000526057 0.000186530 0.000466189 + 105 1 0.000075438 0.000036685 -0.000052422 + 106 6 0.000262448 0.000170588 0.000459989 + 107 1 0.000006674 -0.000109136 -0.000303353 + 108 6 0.000144036 -0.000414141 -0.000405053 + 109 6 -0.000403074 0.000272670 -0.000110568 + 110 1 -0.000071135 -0.000223045 -0.000055097 + 111 1 0.000047787 -0.000049569 0.000000575 + 112 1 -0.000034682 -0.000011223 0.000040264 + 113 6 -0.000572823 -0.002625510 0.001009719 + 114 1 0.000148986 -0.001316826 0.000866382 + 115 16 -0.002937082 -0.000013157 -0.001662816 + 116 6 0.008250293 0.010445177 0.013787555 + 117 1 -0.000857744 0.000709107 0.000952713 + 118 8 -0.001423571 -0.003572215 -0.007331806 + 119 6 -0.000542137 -0.006062756 -0.005167994 + 120 1 -0.001378651 -0.003639928 0.002107765 + 121 6 0.001138495 0.014459769 0.003897308 + 122 6 0.000285625 0.001378208 0.000581924 + 123 1 -0.001109559 -0.000378683 -0.000817331 + 124 1 0.000762920 -0.000502123 -0.000076701 + 125 1 0.000135801 0.001220020 0.000238362 + 126 6 0.002366908 0.004971764 0.001645198 + 127 1 -0.002171303 -0.000897456 -0.000030899 + 128 1 -0.024776420 -0.008861721 -0.015220488 + 129 1 -0.000089363 0.000389774 0.000566838 + 130 1 0.000455718 -0.002905744 -0.002656252 + 131 6 0.000448469 0.000429653 0.000684615 + 132 6 -0.000099328 -0.000052024 -0.000106103 + 133 1 -0.000834624 0.000712961 -0.000170152 + 134 1 -0.000473194 0.000081667 0.000065864 + 135 6 -0.000084586 0.000046169 -0.000491931 + 136 6 -0.000071269 -0.000208344 -0.000057883 + 137 1 -0.000054383 0.000015269 -0.000104414 + 138 1 -0.000087423 0.000006506 0.000057986 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024776420 RMS 0.002600175 + Leave Link 716 at Thu Oct 7 11:38:27 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024316446 RMS 0.003150282 + Search for a local minimum. + Step number 27 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .29906D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 25 27 26 + DE= 1.97D-03 DEPred=-4.77D-03 R=-4.12D-01 + Trust test=-4.12D-01 RLast= 4.75D-01 DXMaxT set to 1.50D-01 + ITU= -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 + ITU= 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00230 0.00257 0.00265 0.00274 0.00282 + Eigenvalues --- 0.00338 0.00378 0.00421 0.00437 0.00501 + Eigenvalues --- 0.00538 0.00603 0.00622 0.00663 0.00690 + Eigenvalues --- 0.00856 0.00923 0.00983 0.01033 0.01092 + Eigenvalues --- 0.01124 0.01176 0.01269 0.01369 0.01381 + Eigenvalues --- 0.01410 0.01431 0.01486 0.01531 0.01544 + Eigenvalues --- 0.01601 0.01634 0.01709 0.01744 0.01765 + Eigenvalues --- 0.01770 0.01787 0.01791 0.01796 0.01814 + Eigenvalues --- 0.01822 0.01834 0.01866 0.01893 0.01954 + Eigenvalues --- 0.01978 0.01991 0.02001 0.02003 0.02011 + Eigenvalues --- 0.02012 0.02018 0.02029 0.02061 0.02070 + Eigenvalues --- 0.02090 0.02096 0.02102 0.02113 0.02118 + Eigenvalues --- 0.02124 0.02134 0.02136 0.02148 0.02152 + Eigenvalues --- 0.02153 0.02155 0.02160 0.02164 0.02171 + Eigenvalues --- 0.02177 0.02178 0.02182 0.02199 0.02223 + Eigenvalues --- 0.02243 0.02254 0.02263 0.02285 0.02345 + Eigenvalues --- 0.02475 0.02663 0.02714 0.02927 0.03111 + Eigenvalues --- 0.03384 0.03540 0.03609 0.03681 0.03888 + Eigenvalues --- 0.04095 0.04244 0.04339 0.04447 0.04491 + Eigenvalues --- 0.04589 0.04647 0.04720 0.04733 0.04784 + Eigenvalues --- 0.04871 0.04963 0.05015 0.05097 0.05121 + Eigenvalues --- 0.05148 0.05236 0.05278 0.05325 0.05368 + Eigenvalues --- 0.05391 0.05406 0.05424 0.05472 0.05500 + Eigenvalues --- 0.05526 0.05586 0.05589 0.05621 0.05648 + Eigenvalues --- 0.05653 0.05683 0.05762 0.05769 0.05788 + Eigenvalues --- 0.05794 0.05895 0.05922 0.06102 0.06220 + Eigenvalues --- 0.06348 0.06382 0.06482 0.06763 0.06829 + Eigenvalues --- 0.06868 0.06987 0.07080 0.07125 0.07553 + Eigenvalues --- 0.07570 0.07681 0.07885 0.07934 0.07972 + Eigenvalues --- 0.08273 0.08325 0.08403 0.08508 0.08764 + Eigenvalues --- 0.09044 0.09252 0.09602 0.10374 0.10645 + Eigenvalues --- 0.10856 0.11211 0.11236 0.11517 0.11727 + Eigenvalues --- 0.12007 0.12258 0.12898 0.13510 0.13581 + Eigenvalues --- 0.13776 0.14390 0.14712 0.15153 0.15500 + Eigenvalues --- 0.15747 0.15841 0.15952 0.15967 0.15975 + Eigenvalues --- 0.15989 0.15990 0.15994 0.15995 0.15995 + Eigenvalues --- 0.15996 0.15996 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16005 0.16007 0.16011 0.16017 0.16031 + Eigenvalues --- 0.16046 0.16082 0.16258 0.16947 0.17627 + Eigenvalues --- 0.17737 0.18175 0.18853 0.19715 0.19793 + Eigenvalues --- 0.20456 0.20815 0.21548 0.21582 0.21930 + Eigenvalues --- 0.21993 0.21998 0.22005 0.22295 0.22309 + Eigenvalues --- 0.22590 0.22671 0.22684 0.22871 0.23170 + Eigenvalues --- 0.23445 0.23497 0.23711 0.23836 0.24118 + Eigenvalues --- 0.24318 0.24330 0.24418 0.24638 0.24718 + Eigenvalues --- 0.24743 0.24797 0.24857 0.24889 0.24978 + Eigenvalues --- 0.25065 0.25478 0.25570 0.26127 0.26570 + Eigenvalues --- 0.27403 0.27458 0.27753 0.28180 0.28511 + Eigenvalues --- 0.28645 0.28712 0.28794 0.28927 0.29122 + Eigenvalues --- 0.29223 0.29270 0.29359 0.29447 0.29548 + Eigenvalues --- 0.29603 0.30362 0.31123 0.31713 0.32220 + Eigenvalues --- 0.32710 0.33138 0.33521 0.33528 0.33585 + Eigenvalues --- 0.33656 0.33666 0.33706 0.33784 0.33859 + Eigenvalues --- 0.33876 0.33880 0.33895 0.33909 0.33926 + Eigenvalues --- 0.33930 0.33932 0.33948 0.33952 0.33991 + Eigenvalues --- 0.34008 0.34011 0.34018 0.34024 0.34042 + Eigenvalues --- 0.34057 0.34070 0.34101 0.34107 0.34131 + Eigenvalues --- 0.34134 0.34142 0.34149 0.34153 0.34204 + Eigenvalues --- 0.34209 0.34228 0.34248 0.34294 0.34307 + Eigenvalues --- 0.34345 0.34395 0.34439 0.34497 0.34555 + Eigenvalues --- 0.34600 0.34636 0.34710 0.34806 0.34883 + Eigenvalues --- 0.34889 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.35006 0.35009 0.35015 0.35020 0.35054 + Eigenvalues --- 0.35081 0.35095 0.35118 0.35143 0.35175 + Eigenvalues --- 0.35192 0.35306 0.35452 0.35577 0.35582 + Eigenvalues --- 0.35590 0.35931 0.36455 0.36511 0.36679 + Eigenvalues --- 0.36697 0.36993 0.37454 0.37589 0.38848 + Eigenvalues --- 0.39173 0.39579 0.39790 0.39926 0.40244 + Eigenvalues --- 0.40312 0.40917 0.40963 0.41605 0.41864 + Eigenvalues --- 0.41964 0.42157 0.42293 0.42540 0.42682 + Eigenvalues --- 0.42743 0.42888 0.43077 0.43590 0.44131 + Eigenvalues --- 0.44654 0.45255 0.46109 0.46495 0.46935 + Eigenvalues --- 0.47334 0.47626 0.47844 0.47921 0.48191 + Eigenvalues --- 0.48961 0.49059 0.49157 0.49303 0.49558 + Eigenvalues --- 0.49756 0.51966 0.53982 0.54351 0.55930 + Eigenvalues --- 0.58283 0.62579 0.73362 0.86209 0.95242 + Eigenvalues --- 1.68674 2.54336 4.21544 9.66317 23.28183 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.18012331D-03 EMin= 2.30462544D-03 + Quartic linear search produced a step of -0.60786. + Iteration 1 RMS(Cart)= 0.18861272 RMS(Int)= 0.00268103 + Iteration 2 RMS(Cart)= 0.01077438 RMS(Int)= 0.00012137 + Iteration 3 RMS(Cart)= 0.00003219 RMS(Int)= 0.00012108 + Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012108 + Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000104 + Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000116 + ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63338 0.00164 0.00316 -0.00298 0.00018 2.63357 + R2 2.63930 0.00019 0.00068 -0.00057 0.00011 2.63941 + R3 2.05711 0.00002 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NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.211069 -5.288030 -1.668222 + 2 6 0 -3.274415 -4.478134 -2.800584 + 3 6 0 -2.571302 -3.274752 -2.815940 + 4 6 0 -1.798349 -2.867471 -1.720469 + 5 6 0 -1.767485 -3.677098 -0.585975 + 6 6 0 -2.471509 -4.881007 -0.555479 + 7 1 0 -3.757166 -6.229523 -1.649894 + 8 1 0 -3.867439 -4.755903 -3.669280 + 9 1 0 -1.182841 -3.349963 0.266637 + 10 1 0 -2.438251 -5.505421 0.334523 + 11 8 0 -2.665629 -2.463329 -3.921012 + 12 6 0 -2.828826 -1.082626 -3.554189 + 13 1 0 -3.737636 -0.991684 -2.945644 + 14 1 0 -2.990641 -0.541806 -4.489453 + 15 17 0 -1.385930 1.968542 -4.145785 + 16 6 0 -1.160169 2.906490 0.289544 + 17 7 0 -2.256580 2.304243 -0.235104 + 18 1 0 -2.258050 2.090864 -1.226781 + 19 7 0 -0.112289 2.981568 -0.566095 + 20 1 0 -0.282105 2.590231 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74 6 0 0.731093 -2.075779 2.776311 + 75 1 0 1.149288 0.053698 2.863463 + 76 7 0 2.687695 2.572585 0.718280 + 77 6 0 3.221941 1.296847 0.732867 + 78 6 0 2.817246 3.143707 1.995339 + 79 6 0 3.708508 1.057061 2.019102 + 80 6 0 3.422510 2.211871 2.801139 + 81 1 0 3.672894 2.344366 3.846904 + 82 6 0 2.356565 4.504382 2.407092 + 83 1 0 2.727417 4.695974 3.419695 + 84 1 0 2.731924 5.307565 1.765053 + 85 1 0 1.262715 4.568564 2.434528 + 86 6 0 4.514866 -0.062155 2.508751 + 87 8 0 4.974728 -0.854223 1.514517 + 88 6 0 5.859944 -1.936056 1.871653 + 89 1 0 6.816709 -1.508733 2.198167 + 90 1 0 5.437621 -2.484404 2.721528 + 91 6 0 6.009639 -2.803951 0.642383 + 92 1 0 6.679862 -3.645706 0.856269 + 93 1 0 5.037350 -3.198117 0.326959 + 94 1 0 6.427469 -2.227812 -0.192015 + 95 8 0 4.820431 -0.227907 3.678624 + 96 6 0 3.231260 0.368197 -0.414145 + 97 6 0 2.534259 -0.818404 -0.306026 + 98 6 0 4.041168 0.592078 -1.561878 + 99 6 0 2.641734 -1.831386 -1.286542 + 100 1 0 1.892202 -0.995627 0.550430 + 101 6 0 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-2.909970 + 127 1 0 1.577489 0.324925 -3.270324 + 128 1 0 0.487176 1.766485 -3.218075 + 129 1 0 0.564491 0.603802 -1.827626 + 130 1 0 -1.374025 -0.728006 -0.161661 + 131 6 0 2.077670 -2.502844 2.652202 + 132 6 0 2.383612 -3.836184 2.502993 + 133 1 0 2.862172 -1.753206 2.661840 + 134 1 0 3.419360 -4.150596 2.394417 + 135 6 0 0.038089 -4.425953 2.624954 + 136 6 0 1.353429 -4.806918 2.485356 + 137 1 0 -0.755075 -5.172271 2.614006 + 138 1 0 1.606113 -5.858634 2.363357 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0382422 0.0340935 0.0309334 + Leave Link 202 at Thu Oct 7 11:38:44 2021, MaxMem= 4294967296 cpu: 4.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13269.8425521899 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4023111865 Hartrees. + Nuclear repulsion after empirical dispersion term = 13269.4402410035 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7362 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.16D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 663 + GePol: Fraction of low-weight points (<1% of avg) = 9.01% + GePol: Cavity surface area = 901.819 Ang**2 + GePol: Cavity volume = 1291.660 Ang**3 + Leave Link 301 at Thu Oct 7 11:38:44 2021, MaxMem= 4294967296 cpu: 5.8 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.43D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1239 1236 1239 1239 1239 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 11:38:57 2021, MaxMem= 4294967296 cpu: 193.0 elap: 13.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 11:38:59 2021, MaxMem= 4294967296 cpu: 19.9 elap: 1.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.990073 0.047193 0.027607 -0.129482 Ang= 16.16 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.990981 0.000992 -0.025144 -0.131617 Ang= 15.40 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.92D-01 + Max alpha theta= 3.511 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 11:39:12 2021, MaxMem= 4294967296 cpu: 175.6 elap: 12.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 162597132. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.16D-14 for 2748. + Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 6433 1836. + Iteration 1 A^-1*A deviation from unit magnitude is 2.16D-14 for 2748. + Iteration 1 A^-1*A deviation from orthogonality is 5.53D-15 for 5059 1373. + E= -3705.12903850023 + DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.12903850023 IErMin= 1 ErrMin= 4.09D-03 + ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-02 BMatP= 4.58D-02 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.145 Goal= None Shift= 0.000 + GapD= 78.145 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.03D-04 MaxDP=2.12D-02 OVMax= 3.87D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.03D-04 CP: 9.99D-01 + E= -3705.20625849909 Delta-E= -0.077219998857 Rises=F Damp=F + DIIS: error= 5.44D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20625849909 IErMin= 2 ErrMin= 5.44D-04 + ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 4.58D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 + Coeff-Com: -0.562D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.559D-01 0.106D+01 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=5.71D-05 MaxDP=4.29D-03 DE=-7.72D-02 OVMax= 7.37D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.49D-05 CP: 9.99D-01 1.04D+00 + E= -3705.20657258104 Delta-E= -0.000314081946 Rises=F Damp=F + DIIS: error= 5.26D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.20657258104 IErMin= 3 ErrMin= 5.26D-04 + ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 5.38D-04 + IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01 + Coeff-Com: -0.406D-01 0.624D+00 0.416D+00 + Coeff-En: 0.000D+00 0.335D+00 0.665D+00 + Coeff: -0.123D-01 0.423D+00 0.589D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=4.39D-05 MaxDP=5.81D-03 DE=-3.14D-04 OVMax= 8.02D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.78D-05 CP: 9.99D-01 1.05D+00 3.88D-01 + E= -3705.20689129146 Delta-E= -0.000318710423 Rises=F Damp=F + DIIS: error= 3.83D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20689129146 IErMin= 4 ErrMin= 3.83D-04 + ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 5.38D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 + Coeff-Com: -0.132D-01 0.169D+00 0.411D+00 0.433D+00 + Coeff-En: 0.000D+00 0.000D+00 0.385D+00 0.615D+00 + Coeff: -0.131D-01 0.168D+00 0.411D+00 0.434D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.92D-05 MaxDP=3.26D-03 DE=-3.19D-04 OVMax= 4.00D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.40D-06 CP: 9.99D-01 1.05D+00 6.26D-01 5.71D-01 + E= -3705.20727494914 Delta-E= -0.000383657683 Rises=F Damp=F + DIIS: error= 6.56D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20727494914 IErMin= 5 ErrMin= 6.56D-05 + ErrMax= 6.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 4.31D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02 0.752D-02 0.198D+00 0.279D+00 0.518D+00 + Coeff: -0.191D-02 0.752D-02 0.198D+00 0.279D+00 0.518D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.59D-06 MaxDP=6.76D-04 DE=-3.84D-04 OVMax= 9.53D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.41D-06 CP: 9.99D-01 1.05D+00 6.31D-01 6.18D-01 6.90D-01 + E= -3705.20728570000 Delta-E= -0.000010750860 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20728570000 IErMin= 6 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.35D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-03-0.167D-01 0.650D-01 0.109D+00 0.304D+00 0.538D+00 + Coeff: 0.491D-03-0.167D-01 0.650D-01 0.109D+00 0.304D+00 0.538D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=1.57D-04 DE=-1.08D-05 OVMax= 2.43D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.16D-07 CP: 9.99D-01 1.05D+00 6.39D-01 6.24D-01 6.92D-01 + CP: 5.79D-01 + E= -3705.20728679438 Delta-E= -0.000001094380 Rises=F Damp=F + DIIS: error= 7.27D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20728679438 IErMin= 7 ErrMin= 7.27D-06 + ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.31D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-03-0.103D-01 0.205D-01 0.388D-01 0.130D+00 0.305D+00 + Coeff-Com: 0.515D+00 + Coeff: 0.440D-03-0.103D-01 0.205D-01 0.388D-01 0.130D+00 0.305D+00 + Coeff: 0.515D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=4.01D-05 DE=-1.09D-06 OVMax= 8.86D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.74D-07 CP: 9.99D-01 1.05D+00 6.40D-01 6.23D-01 6.98D-01 + CP: 6.20D-01 6.86D-01 + E= -3705.20728689887 Delta-E= -0.000000104483 Rises=F Damp=F + DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20728689887 IErMin= 8 ErrMin= 2.26D-06 + ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-03-0.337D-02 0.289D-02 0.713D-02 0.314D-01 0.957D-01 + Coeff-Com: 0.274D+00 0.592D+00 + Coeff: 0.170D-03-0.337D-02 0.289D-02 0.713D-02 0.314D-01 0.957D-01 + Coeff: 0.274D+00 0.592D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=1.99D-05 DE=-1.04D-07 OVMax= 2.83D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.02D-07 CP: 9.99D-01 1.05D+00 6.40D-01 6.25D-01 7.02D-01 + CP: 6.30D-01 7.26D-01 6.92D-01 + E= -3705.20728690937 Delta-E= -0.000000010506 Rises=F Damp=F + DIIS: error= 8.41D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20728690937 IErMin= 9 ErrMin= 8.41D-07 + ErrMax= 8.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-04-0.347D-03-0.139D-02-0.173D-02-0.171D-02 0.796D-02 + Coeff-Com: 0.751D-01 0.329D+00 0.593D+00 + Coeff: 0.301D-04-0.347D-03-0.139D-02-0.173D-02-0.171D-02 0.796D-02 + Coeff: 0.751D-01 0.329D+00 0.593D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.08D-08 MaxDP=7.04D-06 DE=-1.05D-08 OVMax= 1.09D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.56D-08 CP: 9.99D-01 1.05D+00 6.40D-01 6.25D-01 7.03D-01 + CP: 6.32D-01 7.43D-01 7.71D-01 7.55D-01 + E= -3705.20728691156 Delta-E= -0.000000002190 Rises=F Damp=F + DIIS: error= 3.01D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20728691156 IErMin=10 ErrMin= 3.01D-07 + ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 1.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-05 0.260D-03-0.117D-02-0.192D-02-0.519D-02-0.832D-02 + Coeff-Com: 0.526D-02 0.107D+00 0.333D+00 0.571D+00 + Coeff: -0.572D-05 0.260D-03-0.117D-02-0.192D-02-0.519D-02-0.832D-02 + Coeff: 0.526D-02 0.107D+00 0.333D+00 0.571D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.91D-08 MaxDP=2.48D-06 DE=-2.19D-09 OVMax= 4.11D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.08D-08 CP: 9.99D-01 1.05D+00 6.40D-01 6.25D-01 7.02D-01 + CP: 6.33D-01 7.47D-01 7.87D-01 8.08D-01 6.25D-01 + E= -3705.20728691097 Delta-E= 0.000000000597 Rises=F Damp=F + DIIS: error= 9.53D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.20728691156 IErMin=11 ErrMin= 9.53D-08 + ErrMax= 9.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-05 0.164D-03-0.553D-03-0.939D-03-0.273D-02-0.505D-02 + Coeff-Com: -0.204D-02 0.378D-01 0.144D+00 0.317D+00 0.511D+00 + Coeff: -0.494D-05 0.164D-03-0.553D-03-0.939D-03-0.273D-02-0.505D-02 + Coeff: -0.204D-02 0.378D-01 0.144D+00 0.317D+00 0.511D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.61D-09 MaxDP=6.52D-07 DE= 5.97D-10 OVMax= 1.47D-06 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3705.20728691 A.U. after 11 cycles + NFock= 11 Conv=0.56D-08 -V/T= 2.0042 + KE= 3.689829408197D+03 PE=-3.520035372172D+04 EE= 1.453587678561D+04 + Leave Link 502 at Thu Oct 7 12:04:15 2021, MaxMem= 4294967296 cpu: 22756.2 elap: 1503.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 243 + Leave Link 701 at Thu Oct 7 12:04:39 2021, MaxMem= 4294967296 cpu: 369.6 elap: 23.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 12:04:39 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 12:08:51 2021, MaxMem= 4294967296 cpu: 3831.3 elap: 251.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.73446873D+00 6.04034349D-01-1.51686440D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000196674 -0.000584270 -0.000474286 + 2 6 -0.000084480 -0.000128362 0.000212489 + 3 6 -0.000083464 0.000651820 -0.000423009 + 4 6 0.000171703 0.000393719 0.000290897 + 5 6 -0.000371238 -0.000839225 0.000202870 + 6 6 -0.000344818 -0.000118280 -0.000690348 + 7 1 -0.000038993 -0.000059259 -0.000134166 + 8 1 -0.000099552 0.000202490 0.000068794 + 9 1 -0.000269424 0.000058212 -0.000674332 + 10 1 -0.000101883 -0.000192694 -0.000519317 + 11 8 -0.000240777 0.000762675 0.000875921 + 12 6 -0.001218108 0.000046875 -0.001394987 + 13 1 -0.000631623 -0.001062655 -0.000259735 + 14 1 -0.000373220 0.000678873 -0.000236863 + 15 17 0.022295722 -0.008454324 0.011040297 + 16 6 0.000184782 0.000282872 0.000874202 + 17 7 -0.001929929 0.004283533 0.000918472 + 18 1 -0.000352320 -0.000805320 -0.000386685 + 19 7 -0.000636086 -0.000897041 -0.000813928 + 20 1 -0.000262513 0.000013372 -0.000438722 + 21 6 0.000148155 0.000531452 -0.000924109 + 22 6 -0.000411933 0.000108995 -0.000091421 + 23 1 -0.000162341 0.000239381 -0.000873554 + 24 6 0.000690913 -0.000113668 -0.000411657 + 25 6 -0.000021314 -0.000057384 0.000117210 + 26 1 0.000096667 -0.000116150 0.000173152 + 27 1 -0.000003507 -0.000138465 -0.000146260 + 28 6 -0.000007511 0.000114668 0.000067926 + 29 1 0.000232782 0.000511515 -0.000264408 + 30 1 -0.000004917 0.000931991 -0.002232985 + 31 1 -0.000029541 -0.000049776 -0.000000365 + 32 1 -0.000021284 -0.000116489 -0.000010227 + 33 1 0.000011526 -0.000026334 0.000023678 + 34 1 0.000020357 0.000055977 -0.000035265 + 35 6 0.004288057 -0.000749101 0.002535567 + 36 1 0.001309146 0.000391941 0.000988596 + 37 6 -0.004362579 -0.001238906 -0.002194699 + 38 6 -0.000613109 0.000202142 -0.000221555 + 39 6 -0.000691750 -0.000473115 -0.000258235 + 40 1 -0.000104521 -0.000402923 -0.000256218 + 41 1 -0.000013983 0.000000369 -0.000084127 + 42 1 -0.000073985 -0.000032164 0.000083474 + 43 6 -0.001045553 0.000830166 -0.000541942 + 44 1 0.000782563 -0.000035190 -0.001052769 + 45 1 0.000096329 -0.000396168 -0.000279866 + 46 1 -0.000002954 -0.000072136 0.000049323 + 47 6 -0.000428808 -0.000134226 0.000408555 + 48 1 0.000035830 -0.000077578 -0.000039158 + 49 1 -0.000063031 0.000056776 0.000044528 + 50 1 -0.000038842 -0.000036935 0.000007936 + 51 8 0.006008566 0.002159702 -0.001395278 + 52 6 -0.000877651 0.000441389 -0.000018598 + 53 6 0.001081661 0.000716882 0.000065897 + 54 6 -0.000084555 -0.000318063 -0.000136609 + 55 6 -0.000147577 -0.000153560 0.000106720 + 56 1 0.000130756 0.000097834 -0.000185397 + 57 1 0.000236956 -0.000623235 -0.000464578 + 58 1 -0.000032663 0.000217538 0.000076187 + 59 1 0.000106987 -0.000335482 0.000078674 + 60 1 0.000061475 0.000021877 0.000117071 + 61 1 0.000117702 0.000060287 -0.000112221 + 62 7 0.001966500 -0.000878612 0.002295159 + 63 6 -0.000795289 0.001267079 -0.000112161 + 64 1 -0.000399041 -0.000122295 0.001079393 + 65 1 -0.000316704 -0.000107786 0.000038164 + 66 1 -0.000054554 0.000153679 0.000196125 + 67 6 -0.000255627 -0.001167958 -0.000220337 + 68 6 -0.000507594 -0.000189036 0.000376441 + 69 6 -0.000432318 0.000034116 -0.000717835 + 70 6 0.000183370 0.000025522 0.000178817 + 71 1 0.000427770 -0.000390571 0.000113980 + 72 6 0.000189108 0.000672088 0.000141895 + 73 1 -0.000611018 -0.000762695 0.000226740 + 74 6 0.000489499 -0.000274516 -0.000135099 + 75 1 -0.000005932 -0.000169101 0.000540974 + 76 7 0.002267874 0.001329945 -0.000871866 + 77 6 -0.002988419 0.000109849 0.000386774 + 78 6 -0.000164320 0.000271046 0.000517672 + 79 6 0.003471606 -0.001185417 0.001052555 + 80 6 -0.000554791 0.000760222 -0.000734696 + 81 1 0.000017889 -0.000024223 0.000010306 + 82 6 0.000185797 -0.000680461 0.000452587 + 83 1 -0.000235338 -0.000151879 0.000063296 + 84 1 -0.000918193 0.000533446 0.001543278 + 85 1 0.000235380 0.000065765 0.000692366 + 86 6 -0.007088733 0.003303166 0.000849278 + 87 8 0.002186290 0.000000470 0.000586743 + 88 6 0.000727459 -0.000651426 -0.000360196 + 89 1 -0.000110797 -0.000000245 0.000036044 + 90 1 0.000618758 -0.000012190 0.000084961 + 91 6 -0.000196882 0.000593121 -0.000296430 + 92 1 0.000043559 0.000088130 -0.000003708 + 93 1 0.000879859 -0.000173930 0.000257972 + 94 1 -0.000035462 0.000005120 -0.000006806 + 95 8 0.001812311 -0.000947149 -0.000511636 + 96 6 -0.000303858 -0.000504895 -0.000214219 + 97 6 0.000571235 0.000457280 -0.001020213 + 98 6 -0.000181194 -0.000213343 0.000472865 + 99 6 -0.000453320 0.000262386 -0.000228766 + 100 1 -0.001048170 0.000308785 0.001781594 + 101 6 0.000256251 0.000241723 0.000028079 + 102 1 0.000075336 -0.000668567 0.000089164 + 103 6 0.000362633 0.000563811 0.000411623 + 104 6 -0.000232132 0.000061971 0.000232875 + 105 1 -0.000031238 -0.000097454 -0.000070367 + 106 6 0.000130945 -0.000152282 0.000342424 + 107 1 0.000501417 -0.000056935 -0.000374551 + 108 6 0.000252917 -0.000020865 0.000013270 + 109 6 0.000030248 0.000078057 0.000010106 + 110 1 0.000075980 -0.000041122 0.000114670 + 111 1 -0.000020347 -0.000056432 -0.000025285 + 112 1 -0.000000676 0.000000845 -0.000017059 + 113 6 0.000138193 -0.001467381 0.001390764 + 114 1 0.000740790 0.000192329 -0.000312842 + 115 16 -0.002205189 0.000939461 0.000026121 + 116 6 0.006984267 0.008668694 0.008661416 + 117 1 0.000164245 0.001223843 -0.000437698 + 118 8 -0.000702972 -0.000580838 -0.002909760 + 119 6 -0.003738248 -0.007727221 -0.005923789 + 120 1 -0.000538853 -0.001373624 0.000641898 + 121 6 0.004948862 0.014340411 0.003771718 + 122 6 -0.000277372 0.001171481 -0.000019475 + 123 1 -0.000865999 -0.000425746 -0.000519222 + 124 1 0.000773185 -0.000744032 -0.000228983 + 125 1 0.000326890 0.001158726 0.000089801 + 126 6 0.000371620 0.001681125 0.000982937 + 127 1 -0.001582830 -0.000653075 -0.000576936 + 128 1 -0.025805623 -0.007970073 -0.013191250 + 129 1 -0.000284447 -0.000727955 -0.000490614 + 130 1 -0.000561236 -0.003273826 0.000559028 + 131 6 -0.000662200 -0.000480203 -0.000738368 + 132 6 -0.000249982 0.000088696 -0.000240158 + 133 1 0.001205322 -0.001853997 -0.000667584 + 134 1 -0.000283636 0.000124403 0.000113254 + 135 6 0.000119871 0.000155717 -0.000069865 + 136 6 -0.000178402 -0.000163845 0.000038319 + 137 1 0.000194286 -0.000033569 -0.000043731 + 138 1 -0.000071557 0.000017416 0.000047502 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025805623 RMS 0.002454946 + Leave Link 716 at Thu Oct 7 12:08:51 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021562560 RMS 0.002351958 + Search for a local minimum. + Step number 28 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20952D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 27 26 28 + DE= -5.38D-04 DEPred=-4.62D-03 R= 1.17D-01 + Trust test= 1.17D-01 RLast= 5.53D-01 DXMaxT set to 1.50D-01 + ITU= 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 + ITU= 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00227 0.00257 0.00263 0.00271 0.00274 + Eigenvalues --- 0.00339 0.00378 0.00413 0.00441 0.00500 + Eigenvalues --- 0.00551 0.00603 0.00613 0.00670 0.00692 + Eigenvalues --- 0.00856 0.00867 0.01001 0.01026 0.01090 + Eigenvalues --- 0.01129 0.01213 0.01266 0.01363 0.01388 + Eigenvalues --- 0.01414 0.01454 0.01474 0.01541 0.01568 + Eigenvalues --- 0.01592 0.01708 0.01721 0.01748 0.01767 + Eigenvalues --- 0.01782 0.01790 0.01792 0.01807 0.01813 + Eigenvalues --- 0.01821 0.01858 0.01861 0.01893 0.01969 + Eigenvalues --- 0.01985 0.01994 0.02002 0.02003 0.02011 + Eigenvalues --- 0.02011 0.02016 0.02057 0.02062 0.02086 + Eigenvalues --- 0.02089 0.02102 0.02110 0.02118 0.02124 + Eigenvalues --- 0.02134 0.02136 0.02147 0.02149 0.02153 + Eigenvalues --- 0.02154 0.02157 0.02163 0.02168 0.02171 + Eigenvalues --- 0.02177 0.02180 0.02183 0.02210 0.02222 + Eigenvalues --- 0.02244 0.02254 0.02263 0.02285 0.02468 + Eigenvalues --- 0.02660 0.02698 0.02896 0.03064 0.03122 + Eigenvalues --- 0.03500 0.03592 0.03648 0.03802 0.03967 + Eigenvalues --- 0.04138 0.04249 0.04274 0.04428 0.04490 + Eigenvalues --- 0.04569 0.04631 0.04703 0.04755 0.04813 + Eigenvalues --- 0.04870 0.04987 0.05012 0.05082 0.05122 + Eigenvalues --- 0.05127 0.05241 0.05284 0.05329 0.05377 + Eigenvalues --- 0.05390 0.05395 0.05437 0.05473 0.05532 + Eigenvalues --- 0.05581 0.05601 0.05604 0.05631 0.05653 + Eigenvalues --- 0.05674 0.05692 0.05757 0.05768 0.05790 + Eigenvalues --- 0.05798 0.05916 0.05964 0.06097 0.06287 + Eigenvalues --- 0.06371 0.06403 0.06689 0.06758 0.06864 + Eigenvalues --- 0.06906 0.07012 0.07074 0.07154 0.07570 + Eigenvalues --- 0.07608 0.07725 0.07931 0.07946 0.07980 + Eigenvalues --- 0.08255 0.08332 0.08446 0.08531 0.08781 + Eigenvalues --- 0.08970 0.09305 0.09471 0.10403 0.10646 + Eigenvalues --- 0.10884 0.11232 0.11246 0.11607 0.11739 + Eigenvalues --- 0.12005 0.12152 0.12937 0.13548 0.13623 + Eigenvalues --- 0.14216 0.14374 0.14761 0.15288 0.15569 + Eigenvalues --- 0.15786 0.15949 0.15964 0.15977 0.15980 + Eigenvalues --- 0.15986 0.15992 0.15992 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 + Eigenvalues --- 0.16005 0.16012 0.16018 0.16029 0.16038 + Eigenvalues --- 0.16061 0.16270 0.16523 0.17085 0.17692 + Eigenvalues --- 0.17849 0.18192 0.18920 0.19632 0.20175 + Eigenvalues --- 0.20519 0.20723 0.21591 0.21824 0.21947 + Eigenvalues --- 0.21991 0.21999 0.22004 0.22281 0.22311 + Eigenvalues --- 0.22610 0.22678 0.22695 0.22857 0.23112 + Eigenvalues --- 0.23460 0.23561 0.23685 0.23789 0.24145 + Eigenvalues --- 0.24338 0.24381 0.24506 0.24627 0.24726 + Eigenvalues --- 0.24743 0.24810 0.24862 0.24900 0.24973 + Eigenvalues --- 0.25047 0.25568 0.25577 0.26099 0.26576 + Eigenvalues --- 0.26946 0.27436 0.27770 0.28249 0.28418 + Eigenvalues --- 0.28531 0.28648 0.28741 0.28941 0.29060 + Eigenvalues --- 0.29212 0.29320 0.29382 0.29455 0.29488 + Eigenvalues --- 0.30114 0.31016 0.31123 0.31459 0.32467 + Eigenvalues --- 0.33128 0.33496 0.33522 0.33529 0.33588 + Eigenvalues --- 0.33655 0.33687 0.33720 0.33800 0.33859 + Eigenvalues --- 0.33876 0.33880 0.33895 0.33909 0.33926 + Eigenvalues --- 0.33930 0.33932 0.33948 0.33952 0.33983 + Eigenvalues --- 0.34006 0.34008 0.34012 0.34023 0.34053 + Eigenvalues --- 0.34068 0.34082 0.34107 0.34124 0.34126 + Eigenvalues --- 0.34138 0.34142 0.34153 0.34203 0.34209 + Eigenvalues --- 0.34221 0.34240 0.34251 0.34298 0.34319 + Eigenvalues --- 0.34345 0.34398 0.34423 0.34514 0.34564 + Eigenvalues --- 0.34635 0.34657 0.34721 0.34810 0.34884 + Eigenvalues --- 0.34888 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.34990 0.35007 0.35015 0.35022 0.35055 + Eigenvalues --- 0.35081 0.35096 0.35118 0.35159 0.35187 + Eigenvalues --- 0.35210 0.35430 0.35494 0.35577 0.35590 + Eigenvalues --- 0.35817 0.36164 0.36447 0.36464 0.36673 + Eigenvalues --- 0.36763 0.37232 0.37406 0.38514 0.39053 + Eigenvalues --- 0.39466 0.39554 0.39790 0.40173 0.40218 + Eigenvalues --- 0.40325 0.40933 0.40954 0.41702 0.41822 + Eigenvalues --- 0.42002 0.42151 0.42489 0.42553 0.42723 + Eigenvalues --- 0.42821 0.42873 0.43097 0.43647 0.44535 + Eigenvalues --- 0.44684 0.45548 0.46046 0.46544 0.46932 + Eigenvalues --- 0.47425 0.47588 0.47845 0.47913 0.48203 + Eigenvalues --- 0.48709 0.49051 0.49112 0.49159 0.49601 + Eigenvalues --- 0.49682 0.52084 0.53680 0.54398 0.55818 + Eigenvalues --- 0.57886 0.61898 0.73458 0.85852 0.95231 + Eigenvalues --- 1.70679 2.57135 4.30816 9.63961 23.28321 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.99220949D-03 EMin= 2.27161780D-03 + Quartic linear search produced a step of -0.48512. + Iteration 1 RMS(Cart)= 0.14472277 RMS(Int)= 0.00189214 + Iteration 2 RMS(Cart)= 0.00948649 RMS(Int)= 0.00006942 + Iteration 3 RMS(Cart)= 0.00002566 RMS(Int)= 0.00006910 + Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006910 + Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000260 + Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000290 + Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000323 + ITry= 1 IFail=0 DXMaxC= 8.46D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63357 0.00181 0.00244 0.00060 0.00303 2.63660 + R2 2.63941 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-0.00023 0.00390 -0.00592 -0.00202 3.13665 + D404 -0.00008 0.00002 0.00242 -0.00249 -0.00007 -0.00014 + D405 0.01398 0.00021 -0.00114 0.00367 0.00254 0.01652 + D406 -3.13047 -0.00004 0.00035 0.00023 0.00058 -3.12989 + D407 -3.13893 0.00040 -0.00134 0.00480 0.00346 -3.13547 + D408 -0.00020 0.00015 0.00014 0.00136 0.00150 0.00131 + Item Value Threshold Converged? + Maximum Force 0.019335 0.000450 NO + RMS Force 0.002095 0.000300 NO + Maximum Displacement 0.846435 0.001800 NO + RMS Displacement 0.150701 0.001200 NO + Predicted change in Energy=-3.265310D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 12:09:19 2021, MaxMem= 4294967296 cpu: 415.9 elap: 28.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.11D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.236121 -4.491100 -1.981371 + 2 6 0 -4.201275 -3.576997 -3.034872 + 3 6 0 -3.293524 -2.519942 -2.989656 + 4 6 0 -2.415229 -2.365665 -1.908824 + 5 6 0 -2.478349 -3.275611 -0.852200 + 6 6 0 -3.386224 -4.333066 -0.883417 + 7 1 0 -4.942186 -5.318954 -2.012309 + 8 1 0 -4.870886 -3.661930 -3.887894 + 9 1 0 -1.805723 -3.141441 -0.010752 + 10 1 0 -3.426269 -5.037124 -0.054711 + 11 8 0 -3.279032 -1.604993 -4.017960 + 12 6 0 -3.161493 -0.254342 -3.537642 + 13 1 0 -4.009955 -0.050183 -2.873168 + 14 1 0 -3.254577 0.389930 -4.415385 + 15 17 0 -1.181159 2.494282 -3.955922 + 16 6 0 -0.444422 3.102184 0.522059 + 17 7 0 -1.666584 2.750307 0.047229 + 18 1 0 -1.762911 2.618944 -0.954846 + 19 7 0 0.539175 3.029018 -0.406281 + 20 1 0 0.240099 2.722513 -1.328045 + 21 6 0 1.786218 3.792282 -0.419388 + 22 6 0 1.709349 4.746776 -1.626070 + 23 1 0 1.816974 4.373985 0.501898 + 24 6 0 4.312654 3.577736 -0.931758 + 25 6 0 3.017037 5.473627 -1.924662 + 26 1 0 1.425282 4.162310 -2.515283 + 27 1 0 0.889003 5.452845 -1.444723 + 28 6 0 4.133733 4.459938 -2.163157 + 29 1 0 5.082715 2.814062 -1.099522 + 30 1 0 4.673736 4.197089 -0.103795 + 31 1 0 2.883380 6.122356 -2.799957 + 32 1 0 3.285139 6.130708 -1.082767 + 33 1 0 5.080880 4.964508 -2.394050 + 34 1 0 3.884606 3.839855 -3.038670 + 35 6 0 -2.868339 2.647232 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-3.036954 1.859977 + 90 1 0 4.715939 -3.543679 2.513399 + 91 6 0 4.978937 -4.002693 0.400336 + 92 1 0 5.372559 -5.012316 0.570662 + 93 1 0 3.908311 -4.074498 0.177239 + 94 1 0 5.479413 -3.575654 -0.477091 + 95 8 0 4.870752 -1.226726 3.489123 + 96 6 0 3.262753 -0.152194 -0.498910 + 97 6 0 2.326723 -1.159401 -0.372717 + 98 6 0 4.031624 -0.069779 -1.692525 + 99 6 0 2.145185 -2.132013 -1.383269 + 100 1 0 1.714493 -1.223210 0.519628 + 101 6 0 3.849604 -0.974904 -2.711758 + 102 1 0 4.787351 0.707130 -1.788750 + 103 6 0 1.235317 -3.211823 -1.224018 + 104 6 0 2.908016 -2.033019 -2.589909 + 105 1 0 4.441984 -0.898602 -3.622587 + 106 6 0 1.064720 -4.135894 -2.228135 + 107 1 0 0.676672 -3.289355 -0.296349 + 108 6 0 2.699363 -2.996898 -3.612548 + 109 6 0 1.795234 -4.021183 -3.437282 + 110 1 0 0.359813 -4.954843 -2.098290 + 111 1 0 3.269994 -2.916746 -4.537025 + 112 1 0 1.643968 -4.754150 -4.227974 + 113 6 0 3.017053 2.858604 -0.510080 + 114 1 0 2.781410 2.120051 -1.283926 + 115 16 0 -0.182044 3.562963 2.135932 + 116 6 0 -1.348749 -1.297976 -1.970434 + 117 1 0 -0.509671 -1.736050 -2.525317 + 118 8 0 -0.829121 -0.955723 -0.718188 + 119 6 0 -1.850004 -0.013519 -2.782170 + 120 1 0 -2.050633 0.731230 -2.002351 + 121 6 0 -0.701507 0.474745 -3.637442 + 122 6 0 -0.516341 -0.154305 -4.994425 + 123 1 0 0.124322 0.466660 -5.628332 + 124 1 0 0.006191 -1.109716 -4.832393 + 125 1 0 -1.452187 -0.366144 -5.515918 + 126 6 0 0.589172 0.785286 -2.907117 + 127 1 0 1.434856 0.252552 -3.335774 + 128 1 0 0.637483 1.855750 -3.122368 + 129 1 0 0.526511 0.579667 -1.836098 + 130 1 0 -1.547988 -0.539267 -0.184477 + 131 6 0 1.536037 -3.338927 2.465096 + 132 6 0 1.509886 -4.693101 2.223249 + 133 1 0 2.478782 -2.806630 2.521528 + 134 1 0 2.439440 -5.241195 2.083886 + 135 6 0 -0.909442 -4.700961 2.331103 + 136 6 0 0.274332 -5.380419 2.151017 + 137 1 0 -1.860703 -5.229469 2.281477 + 138 1 0 0.264136 -6.451354 1.956563 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0372907 0.0343225 0.0306131 + Leave Link 202 at Thu Oct 7 12:09:20 2021, MaxMem= 4294967296 cpu: 4.9 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13217.8826551116 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.3993162627 Hartrees. + Nuclear repulsion after empirical dispersion term = 13217.4833388489 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7382 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.21D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 675 + GePol: Fraction of low-weight points (<1% of avg) = 9.14% + GePol: Cavity surface area = 907.298 Ang**2 + GePol: Cavity volume = 1296.122 Ang**3 + Leave Link 301 at Thu Oct 7 12:09:20 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1255 1236 1245 1254 1255 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 12:09:30 2021, MaxMem= 4294967296 cpu: 151.2 elap: 10.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 12:09:32 2021, MaxMem= 4294967296 cpu: 14.7 elap: 1.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.994097 -0.032770 -0.020720 0.101326 Ang= -12.46 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09600680422 + Leave Link 401 at Thu Oct 7 12:09:59 2021, MaxMem= 4294967296 cpu: 396.4 elap: 27.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 163481772. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.21D-14 for 4104. + Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 4932 920. + Iteration 1 A^-1*A deviation from unit magnitude is 2.21D-14 for 4104. + Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1840 146. + E= -3705.14146575731 + DIIS: error= 4.94D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.14146575731 IErMin= 1 ErrMin= 4.94D-03 + ErrMax= 4.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 4.19D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.94D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.505 Goal= None Shift= 0.000 + GapD= 0.505 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.78D-04 MaxDP=2.11D-02 OVMax= 4.11D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.77D-04 CP: 9.99D-01 + E= -3705.20836594491 Delta-E= -0.066900187601 Rises=F Damp=F + DIIS: error= 8.13D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20836594491 IErMin= 2 ErrMin= 8.13D-04 + ErrMax= 8.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 4.19D-02 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 + Coeff-Com: -0.515D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.510D-01 0.105D+01 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.36D-05 MaxDP=9.03D-03 DE=-6.69D-02 OVMax= 1.16D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.14D-05 CP: 9.98D-01 1.04D+00 + E= -3705.20825039662 Delta-E= 0.000115548293 Rises=F Damp=F + DIIS: error= 1.65D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20836594491 IErMin= 2 ErrMin= 8.13D-04 + ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 5.70D-04 + IDIUse=3 WtCom= 1.98D-01 WtEn= 8.02D-01 + Coeff-Com: -0.418D-01 0.660D+00 0.381D+00 + Coeff-En: 0.000D+00 0.542D+00 0.458D+00 + Coeff: -0.826D-02 0.565D+00 0.443D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.55D-05 MaxDP=7.76D-03 DE= 1.16D-04 OVMax= 9.95D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.11D-05 CP: 9.98D-01 1.05D+00 4.47D-01 + E= -3705.20911087470 Delta-E= -0.000860478078 Rises=F Damp=F + DIIS: error= 6.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20911087470 IErMin= 4 ErrMin= 6.02D-04 + ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 5.70D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 + Coeff-Com: -0.137D-01 0.179D+00 0.291D+00 0.544D+00 + Coeff-En: 0.000D+00 0.000D+00 0.148D+00 0.852D+00 + Coeff: -0.137D-01 0.178D+00 0.290D+00 0.546D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=2.62D-03 DE=-8.60D-04 OVMax= 3.06D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.01D-06 CP: 9.98D-01 1.05D+00 5.73D-01 7.11D-01 + E= -3705.20924591672 Delta-E= -0.000135042028 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20924591672 IErMin= 5 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.74D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Coeff-Com: -0.242D-02 0.143D-01 0.127D+00 0.348D+00 0.514D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.242D-02 0.142D-01 0.127D+00 0.347D+00 0.514D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=7.16D-04 DE=-1.35D-04 OVMax= 6.81D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.30D-06 CP: 9.98D-01 1.05D+00 5.86D-01 7.63D-01 6.38D-01 + E= -3705.20925529726 Delta-E= -0.000009380536 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20925529726 IErMin= 6 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.18D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-03-0.139D-01 0.379D-01 0.134D+00 0.294D+00 0.548D+00 + Coeff: 0.233D-03-0.139D-01 0.379D-01 0.134D+00 0.294D+00 0.548D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.61D-04 DE=-9.38D-06 OVMax= 2.99D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.81D-07 CP: 9.98D-01 1.05D+00 5.89D-01 7.73D-01 6.75D-01 + CP: 5.91D-01 + E= -3705.20925616369 Delta-E= -0.000000866428 Rises=F Damp=F + DIIS: error= 7.44D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20925616369 IErMin= 7 ErrMin= 7.44D-06 + ErrMax= 7.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.377D-03-0.986D-02 0.991D-02 0.457D-01 0.124D+00 0.327D+00 + Coeff-Com: 0.504D+00 + Coeff: 0.377D-03-0.986D-02 0.991D-02 0.457D-01 0.124D+00 0.327D+00 + Coeff: 0.504D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=4.57D-07 MaxDP=4.07D-05 DE=-8.66D-07 OVMax= 1.25D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.72D-07 CP: 9.98D-01 1.05D+00 5.91D-01 7.75D-01 6.71D-01 + CP: 6.52D-01 5.92D-01 + E= -3705.20925629133 Delta-E= -0.000000127646 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20925629133 IErMin= 8 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-03-0.384D-02 0.112D-02 0.983D-02 0.340D-01 0.114D+00 + Coeff-Com: 0.272D+00 0.572D+00 + Coeff: 0.182D-03-0.384D-02 0.112D-02 0.983D-02 0.340D-01 0.114D+00 + Coeff: 0.272D+00 0.572D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=1.45D-05 DE=-1.28D-07 OVMax= 3.13D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 9.70D-08 CP: 9.98D-01 1.05D+00 5.91D-01 7.76D-01 6.77D-01 + CP: 6.54D-01 6.63D-01 7.69D-01 + E= -3705.20925630175 Delta-E= -0.000000010419 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20925630175 IErMin= 9 ErrMin= 1.12D-06 + ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.283D-04-0.254D-03-0.116D-02-0.286D-02-0.390D-02 0.226D-02 + Coeff-Com: 0.563D-01 0.311D+00 0.639D+00 + Coeff: 0.283D-04-0.254D-03-0.116D-02-0.286D-02-0.390D-02 0.226D-02 + Coeff: 0.563D-01 0.311D+00 0.639D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.12D-08 MaxDP=5.72D-06 DE=-1.04D-08 OVMax= 1.51D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 3.68D-08 CP: 9.98D-01 1.05D+00 5.91D-01 7.76D-01 6.77D-01 + CP: 6.62D-01 6.68D-01 8.44D-01 7.77D-01 + E= -3705.20925630295 Delta-E= -0.000000001201 Rises=F Damp=F + DIIS: error= 2.54D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20925630295 IErMin=10 ErrMin= 2.54D-07 + ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.464D-05 0.302D-03-0.777D-03-0.272D-02-0.608D-02-0.121D-01 + Coeff-Com: 0.225D-03 0.109D+00 0.361D+00 0.551D+00 + Coeff: -0.464D-05 0.302D-03-0.777D-03-0.272D-02-0.608D-02-0.121D-01 + Coeff: 0.225D-03 0.109D+00 0.361D+00 0.551D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.16D-08 MaxDP=2.48D-06 DE=-1.20D-09 OVMax= 5.08D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.27D-08 CP: 9.98D-01 1.05D+00 5.91D-01 7.76D-01 6.77D-01 + CP: 6.60D-01 6.75D-01 8.56D-01 8.40D-01 6.21D-01 + E= -3705.20925630374 Delta-E= -0.000000000789 Rises=F Damp=F + DIIS: error= 8.98D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20925630374 IErMin=11 ErrMin= 8.98D-08 + ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-11 BMatP= 2.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.534D-05 0.204D-03-0.355D-03-0.135D-02-0.327D-02-0.747D-02 + Coeff-Com: -0.542D-02 0.356D-01 0.156D+00 0.333D+00 0.493D+00 + Coeff: -0.534D-05 0.204D-03-0.355D-03-0.135D-02-0.327D-02-0.747D-02 + Coeff: -0.542D-02 0.356D-01 0.156D+00 0.333D+00 0.493D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=6.87D-09 MaxDP=6.42D-07 DE=-7.89D-10 OVMax= 1.59D-06 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3705.20925630 A.U. after 11 cycles + NFock= 11 Conv=0.69D-08 -V/T= 2.0042 + KE= 3.689798980067D+03 PE=-3.509616866359D+04 EE= 1.448367708837D+04 + Leave Link 502 at Thu Oct 7 12:34:39 2021, MaxMem= 4294967296 cpu: 22374.1 elap: 1480.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 249 + Leave Link 701 at Thu Oct 7 12:35:03 2021, MaxMem= 4294967296 cpu: 364.4 elap: 23.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 12:35:03 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 12:39:11 2021, MaxMem= 4294967296 cpu: 3858.9 elap: 247.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.74948894D+00 8.40589584D-01-1.38190719D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000021097 -0.000094144 0.000119964 + 2 6 0.000076056 -0.000450231 -0.000221451 + 3 6 -0.000119641 0.001009325 -0.000499508 + 4 6 0.000435424 -0.000468652 0.001270821 + 5 6 -0.000286950 0.000218750 0.000438309 + 6 6 0.000208080 -0.000276723 -0.000067142 + 7 1 0.000046318 -0.000047359 -0.000006131 + 8 1 0.000073700 -0.000034975 0.000031149 + 9 1 0.000166638 -0.000075222 -0.000052949 + 10 1 -0.000007557 -0.000104777 -0.000116991 + 11 8 0.000365946 -0.000728177 0.000497439 + 12 6 -0.002052566 -0.001469034 -0.003331471 + 13 1 0.000221573 -0.000513734 -0.000661091 + 14 1 -0.000839673 0.000125252 -0.000302125 + 15 17 0.020924478 -0.007915344 0.011863292 + 16 6 0.000771752 -0.000575637 -0.000904229 + 17 7 0.002097918 0.002029072 0.001105719 + 18 1 0.000025189 -0.001161096 -0.000721259 + 19 7 -0.000684496 -0.000456349 -0.000918681 + 20 1 -0.000844047 0.000329874 -0.001069425 + 21 6 -0.000930753 -0.000522047 0.000603706 + 22 6 -0.000611815 0.000484867 0.000021425 + 23 1 -0.000026222 0.000066909 -0.001090710 + 24 6 0.000610373 0.000068626 -0.000164014 + 25 6 0.000193624 0.000169084 0.000275649 + 26 1 -0.000009095 0.000055323 0.000061383 + 27 1 -0.000028551 0.000045080 -0.000002368 + 28 6 -0.000224058 0.000019138 0.000164708 + 29 1 0.000165002 0.000232230 -0.000184008 + 30 1 -0.000014715 0.000659599 -0.001376385 + 31 1 -0.000001717 0.000093885 0.000010561 + 32 1 -0.000002376 -0.000152577 -0.000049421 + 33 1 0.000028373 0.000045461 0.000041446 + 34 1 -0.000011035 -0.000054703 -0.000011487 + 35 6 0.000797425 -0.001832076 0.002638746 + 36 1 -0.000372525 -0.000253676 0.000220317 + 37 6 0.000151497 -0.002820368 -0.002559584 + 38 6 -0.000133863 0.000887798 -0.000319874 + 39 6 0.000053313 0.000243291 -0.000841597 + 40 1 0.000031146 0.000105544 -0.000029331 + 41 1 0.000327867 0.000033237 0.000051707 + 42 1 -0.000181268 -0.000002179 0.000071949 + 43 6 -0.000948068 -0.000116024 0.000323186 + 44 1 -0.000858370 -0.000357344 0.000207595 + 45 1 -0.000078794 -0.000424961 0.000241677 + 46 1 0.000006249 -0.000085723 -0.000089740 + 47 6 -0.000135532 -0.000115769 0.000214813 + 48 1 -0.000018581 -0.000035325 0.000018769 + 49 1 -0.000118353 -0.000056191 0.000010644 + 50 1 -0.000039695 -0.000014244 -0.000011554 + 51 8 -0.000151944 0.005575557 0.004379837 + 52 6 0.000539458 0.000821126 -0.000534551 + 53 6 -0.000044339 -0.000121744 -0.000525816 + 54 6 -0.000234332 -0.000316559 -0.000474644 + 55 6 0.000134923 -0.000140830 0.000005843 + 56 1 -0.000162273 0.000003546 -0.000110506 + 57 1 -0.000068684 -0.000131582 -0.000275013 + 58 1 0.000066668 0.000161092 0.000097708 + 59 1 0.000162445 -0.000122563 -0.000040511 + 60 1 -0.000016762 -0.000086504 0.000018372 + 61 1 0.000109564 -0.000039778 -0.000083426 + 62 7 0.000539763 0.000465510 -0.001444611 + 63 6 -0.000509702 -0.000071170 -0.000248781 + 64 1 -0.000146037 -0.000078630 0.000009875 + 65 1 -0.000069936 -0.000052510 -0.000186538 + 66 1 -0.000028986 0.000079321 0.000070202 + 67 6 0.000237307 -0.000599209 0.000028840 + 68 6 0.000082670 0.000187854 0.000270999 + 69 6 -0.000537124 0.000220982 0.000018114 + 70 6 0.000238702 -0.000058345 0.000654937 + 71 1 0.000288388 0.000028879 0.000206348 + 72 6 0.000141770 -0.000036289 -0.000088040 + 73 1 -0.000249611 -0.000556531 0.000163248 + 74 6 -0.000128477 0.000265955 0.000021245 + 75 1 -0.000084066 0.000165090 -0.000007267 + 76 7 0.001899329 0.000987251 -0.000126715 + 77 6 -0.000608705 -0.000795104 0.000352422 + 78 6 -0.000762120 -0.000455354 0.000366023 + 79 6 -0.000765989 0.000132754 -0.000101557 + 80 6 0.000350612 0.000588139 0.000268066 + 81 1 -0.000009485 0.000034703 -0.000001145 + 82 6 0.000253333 -0.000518098 0.000819897 + 83 1 -0.000072429 -0.000048055 0.000045429 + 84 1 -0.000449229 0.000330893 0.001208504 + 85 1 0.000411380 0.000005975 0.000668533 + 86 6 0.004816238 -0.001894415 -0.000638947 + 87 8 -0.000879098 0.000489148 -0.000006120 + 88 6 0.000256052 -0.000318036 -0.000023303 + 89 1 -0.000077758 -0.000113919 0.000111973 + 90 1 0.000443146 0.000066728 -0.000175585 + 91 6 -0.000024385 0.000343201 0.000002390 + 92 1 -0.000038352 -0.000001267 -0.000010376 + 93 1 0.000212833 0.000021947 0.000207444 + 94 1 0.000019569 -0.000048798 0.000056202 + 95 8 -0.001678404 0.000462961 0.000258716 + 96 6 0.000078619 -0.001020267 -0.000400139 + 97 6 0.000400396 0.000388242 0.000622685 + 98 6 -0.000189352 -0.000348794 0.000670555 + 99 6 -0.000015734 -0.000114831 -0.000047831 + 100 1 -0.000481539 -0.000049800 0.000129801 + 101 6 0.000351619 0.000208959 0.000223858 + 102 1 -0.000033871 -0.000468070 -0.000012931 + 103 6 -0.000099231 0.000118937 0.000182889 + 104 6 -0.000064033 0.000120791 -0.000063839 + 105 1 -0.000068187 -0.000060056 -0.000030593 + 106 6 -0.000067603 -0.000064711 -0.000108718 + 107 1 0.000208199 0.000203453 0.000190440 + 108 6 0.000090394 0.000108043 0.000084022 + 109 6 0.000108365 -0.000027902 0.000075129 + 110 1 0.000140324 0.000141044 0.000071183 + 111 1 -0.000050350 0.000001047 -0.000038387 + 112 1 0.000025168 0.000008589 -0.000003747 + 113 6 0.000252528 0.000713410 0.000281649 + 114 1 0.000505873 0.000441966 -0.000461507 + 115 16 0.000296884 -0.000203436 0.001009705 + 116 6 0.006385661 0.006158191 0.009020303 + 117 1 -0.000785686 -0.000411951 -0.000332186 + 118 8 0.000756002 0.003040230 -0.003668434 + 119 6 -0.001953522 -0.006185704 -0.008211614 + 120 1 -0.001432787 -0.002530458 0.002046683 + 121 6 0.006582116 0.015963852 0.002545107 + 122 6 -0.000208003 0.000254078 -0.001720638 + 123 1 -0.000673189 -0.000274064 -0.000752835 + 124 1 0.000865048 -0.000440185 -0.000048154 + 125 1 0.000842152 0.001179500 -0.000108690 + 126 6 0.000511085 0.001332844 0.000550910 + 127 1 -0.003971579 -0.001599767 -0.000049438 + 128 1 -0.026146822 -0.005620125 -0.013300370 + 129 1 -0.000314500 -0.000295005 0.000403575 + 130 1 -0.001363687 -0.001424985 0.001113806 + 131 6 -0.000230050 -0.000357806 0.000061454 + 132 6 -0.000211254 -0.000151335 -0.000336479 + 133 1 -0.001622767 0.000658162 0.000098263 + 134 1 -0.000077800 0.000024284 -0.000034685 + 135 6 0.000021659 -0.000021288 0.000266040 + 136 6 -0.000018528 -0.000035351 -0.000062181 + 137 1 0.000060145 0.000073150 0.000004920 + 138 1 -0.000026804 0.000026109 0.000030254 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026146822 RMS 0.002390199 + Leave Link 716 at Thu Oct 7 12:39:11 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.021374558 RMS 0.002096389 + Search for a local minimum. + Step number 29 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .17943D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 27 26 28 29 + DE= -1.97D-03 DEPred=-3.27D-03 R= 6.03D-01 + TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 2.5227D-01 9.5849D-01 + Trust test= 6.03D-01 RLast= 3.19D-01 DXMaxT set to 2.52D-01 + ITU= 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 + ITU= -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00224 0.00237 0.00257 0.00266 0.00274 + Eigenvalues --- 0.00339 0.00381 0.00410 0.00435 0.00500 + Eigenvalues --- 0.00511 0.00602 0.00627 0.00643 0.00691 + Eigenvalues --- 0.00856 0.00977 0.00997 0.01020 0.01112 + Eigenvalues --- 0.01133 0.01264 0.01280 0.01364 0.01389 + Eigenvalues --- 0.01410 0.01451 0.01486 0.01542 0.01566 + Eigenvalues --- 0.01662 0.01697 0.01740 0.01765 0.01774 + Eigenvalues --- 0.01782 0.01789 0.01792 0.01806 0.01817 + Eigenvalues --- 0.01832 0.01857 0.01884 0.01944 0.01970 + Eigenvalues --- 0.01985 0.01999 0.02002 0.02005 0.02011 + Eigenvalues --- 0.02013 0.02032 0.02057 0.02065 0.02084 + Eigenvalues --- 0.02098 0.02107 0.02109 0.02119 0.02124 + Eigenvalues --- 0.02134 0.02136 0.02148 0.02150 0.02153 + Eigenvalues --- 0.02154 0.02159 0.02164 0.02171 0.02177 + Eigenvalues --- 0.02177 0.02182 0.02203 0.02215 0.02243 + Eigenvalues --- 0.02253 0.02263 0.02283 0.02401 0.02481 + Eigenvalues --- 0.02664 0.02765 0.02870 0.03111 0.03340 + Eigenvalues --- 0.03523 0.03585 0.03660 0.03776 0.04006 + Eigenvalues --- 0.04204 0.04250 0.04290 0.04438 0.04557 + Eigenvalues --- 0.04607 0.04680 0.04756 0.04772 0.04838 + Eigenvalues --- 0.04868 0.05016 0.05049 0.05087 0.05141 + Eigenvalues --- 0.05164 0.05254 0.05293 0.05336 0.05388 + Eigenvalues --- 0.05391 0.05442 0.05464 0.05474 0.05535 + Eigenvalues --- 0.05579 0.05608 0.05616 0.05640 0.05657 + Eigenvalues --- 0.05673 0.05727 0.05754 0.05787 0.05800 + Eigenvalues --- 0.05823 0.05911 0.06006 0.06099 0.06331 + Eigenvalues --- 0.06387 0.06405 0.06737 0.06792 0.06849 + Eigenvalues --- 0.06962 0.07065 0.07142 0.07569 0.07597 + Eigenvalues --- 0.07686 0.07877 0.07934 0.07960 0.08035 + Eigenvalues --- 0.08305 0.08441 0.08472 0.08537 0.08791 + Eigenvalues --- 0.09071 0.09292 0.09588 0.10468 0.10833 + Eigenvalues --- 0.10963 0.11225 0.11252 0.11559 0.11711 + Eigenvalues --- 0.12008 0.12073 0.12963 0.13555 0.13745 + Eigenvalues --- 0.14262 0.14773 0.14953 0.15442 0.15614 + Eigenvalues --- 0.15798 0.15948 0.15966 0.15973 0.15982 + Eigenvalues --- 0.15992 0.15995 0.15996 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 + Eigenvalues --- 0.16008 0.16015 0.16024 0.16032 0.16043 + Eigenvalues --- 0.16114 0.16482 0.16620 0.17172 0.17674 + Eigenvalues --- 0.18050 0.18227 0.19057 0.19861 0.20266 + Eigenvalues --- 0.20515 0.21182 0.21595 0.21911 0.21983 + Eigenvalues --- 0.21998 0.22004 0.22050 0.22290 0.22330 + Eigenvalues --- 0.22645 0.22670 0.22695 0.22807 0.23156 + Eigenvalues --- 0.23482 0.23557 0.23711 0.23828 0.24157 + Eigenvalues --- 0.24344 0.24388 0.24524 0.24689 0.24730 + Eigenvalues --- 0.24750 0.24840 0.24882 0.24973 0.24989 + Eigenvalues --- 0.25238 0.25561 0.26051 0.26394 0.26557 + Eigenvalues --- 0.27346 0.27471 0.27779 0.28321 0.28510 + Eigenvalues --- 0.28639 0.28690 0.28881 0.28944 0.29054 + Eigenvalues --- 0.29216 0.29355 0.29454 0.29483 0.29897 + Eigenvalues --- 0.30197 0.30971 0.31124 0.31485 0.32527 + Eigenvalues --- 0.33145 0.33475 0.33522 0.33529 0.33587 + Eigenvalues --- 0.33654 0.33690 0.33716 0.33798 0.33860 + Eigenvalues --- 0.33876 0.33881 0.33895 0.33909 0.33926 + Eigenvalues --- 0.33930 0.33931 0.33949 0.33953 0.33985 + Eigenvalues --- 0.34008 0.34009 0.34013 0.34023 0.34054 + Eigenvalues --- 0.34070 0.34105 0.34114 0.34118 0.34126 + Eigenvalues --- 0.34139 0.34148 0.34153 0.34204 0.34209 + Eigenvalues --- 0.34219 0.34240 0.34244 0.34300 0.34345 + Eigenvalues --- 0.34378 0.34387 0.34477 0.34562 0.34588 + Eigenvalues --- 0.34644 0.34661 0.34752 0.34838 0.34885 + Eigenvalues --- 0.34890 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.34992 0.35007 0.35015 0.35021 0.35056 + Eigenvalues --- 0.35092 0.35099 0.35118 0.35159 0.35197 + Eigenvalues --- 0.35227 0.35460 0.35569 0.35590 0.35598 + Eigenvalues --- 0.35823 0.36196 0.36485 0.36612 0.36700 + Eigenvalues --- 0.36860 0.37278 0.38276 0.38521 0.39200 + Eigenvalues --- 0.39415 0.39788 0.39912 0.40107 0.40315 + Eigenvalues --- 0.40426 0.40949 0.41188 0.41633 0.41843 + Eigenvalues --- 0.41997 0.42247 0.42461 0.42545 0.42725 + Eigenvalues --- 0.42806 0.42854 0.43086 0.43597 0.44680 + Eigenvalues --- 0.45303 0.45617 0.46513 0.46883 0.47312 + Eigenvalues --- 0.47437 0.47832 0.47852 0.48151 0.48198 + Eigenvalues --- 0.48846 0.49060 0.49152 0.49158 0.49628 + Eigenvalues --- 0.49731 0.52078 0.53682 0.54363 0.56236 + Eigenvalues --- 0.58180 0.60993 0.73519 0.85977 0.95218 + Eigenvalues --- 1.79938 2.59349 4.51219 9.82233 23.17838 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.04962292D-03 EMin= 2.23933900D-03 + Quartic linear search produced a step of -0.27073. + Iteration 1 RMS(Cart)= 0.09056998 RMS(Int)= 0.00085853 + Iteration 2 RMS(Cart)= 0.00729014 RMS(Int)= 0.00004547 + Iteration 3 RMS(Cart)= 0.00002037 RMS(Int)= 0.00004515 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004515 + Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000585 + Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000651 + Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000722 + Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000762 + ITry= 1 IFail=0 DXMaxC= 6.03D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63660 0.00000 -0.00082 0.00111 0.00030 2.63690 + R2 2.64076 -0.00001 -0.00036 0.00071 0.00037 2.64112 + R3 2.05696 0.00007 0.00003 0.00007 0.00010 2.05707 + R4 2.63440 0.00058 -0.00013 0.00149 0.00136 2.63576 + R5 2.05558 0.00007 0.00005 0.00005 0.00010 2.05569 + R6 2.64791 -0.00189 0.00000 -0.00288 -0.00285 2.64506 + R7 2.60121 -0.00141 -0.00116 -0.00003 -0.00108 2.60012 + R8 2.63780 0.00007 -0.00090 0.00032 -0.00060 2.63721 + R9 2.85414 0.00063 0.00176 -0.00236 -0.00064 2.85349 + R10 2.63440 0.00047 0.00047 -0.00006 0.00042 2.63482 + R11 2.05143 -0.00006 -0.00063 0.00061 -0.00003 2.05140 + R12 2.05629 0.00016 -0.00022 0.00050 0.00028 2.05657 + R13 2.71804 0.00052 -0.00022 -0.00078 -0.00089 2.71715 + R14 2.07276 0.00046 0.00034 0.00009 0.00043 2.07319 + R15 2.06507 -0.00023 -0.00019 0.00016 -0.00002 2.06505 + R16 2.89612 -0.00213 -0.00020 -0.01676 -0.01703 2.87909 + R17 5.38294 -0.00381 0.00615 0.05210 0.05800 5.44094 + R18 3.96844 -0.00832 0.00000 0.00000 0.00000 3.96844 + R19 5.05470 0.00376 -0.00213 0.01343 0.01116 5.06587 + R20 3.96842 0.02137 0.00000 0.00000 0.00000 3.96842 + R21 2.56541 -0.00310 -0.00054 0.00062 0.00008 2.56549 + R22 2.55961 -0.00095 0.00022 0.00139 0.00161 2.56122 + R23 3.21017 -0.00104 -0.00062 0.00135 0.00072 3.21089 + R24 1.91850 -0.00052 -0.00044 -0.00188 -0.00232 1.91619 + R25 2.74266 -0.00365 -0.00247 0.00571 0.00323 2.74590 + R26 1.92069 -0.00127 -0.00042 -0.00120 -0.00161 1.91908 + R27 2.76305 -0.00255 0.00025 -0.00166 -0.00141 2.76164 + R28 2.91107 0.00048 0.00046 -0.00114 -0.00068 2.91038 + R29 2.05979 0.00094 -0.00003 0.00047 0.00045 2.06024 + R30 2.92446 -0.00626 -0.00052 0.00056 0.00003 2.92449 + R31 2.88300 0.00002 -0.00006 0.00023 0.00018 2.88318 + R32 2.08127 0.00002 -0.00012 0.00085 0.00072 2.08199 + R33 2.07387 0.00000 0.00005 0.00007 0.00012 2.07400 + R34 2.88246 0.00027 0.00014 0.00015 0.00030 2.88276 + R35 2.07383 -0.00029 0.00005 -0.00032 -0.00027 2.07356 + R36 2.06966 0.00144 -0.00041 0.00205 0.00165 2.07131 + R37 2.91137 -0.00052 0.00027 -0.00130 -0.00103 2.91034 + R38 2.88544 0.00202 0.00023 -0.00056 -0.00032 2.88512 + R39 2.07427 0.00006 0.00005 -0.00004 0.00001 2.07428 + R40 2.08078 -0.00006 0.00000 -0.00009 -0.00009 2.08069 + R41 2.07439 0.00001 0.00000 -0.00003 -0.00003 2.07436 + R42 2.08135 0.00002 0.00003 -0.00010 -0.00006 2.08129 + R43 2.05949 -0.00031 0.00003 0.00002 0.00006 2.05955 + R44 2.89797 -0.00010 -0.00108 -0.00090 -0.00198 2.89599 + R45 2.95418 -0.00172 0.00039 -0.00367 -0.00328 2.95090 + R46 2.35062 -0.00221 0.00038 -0.00298 -0.00260 2.34802 + R47 2.53866 0.00185 0.00149 -0.00002 0.00147 2.54013 + R48 2.90309 0.00055 0.00031 -0.00035 -0.00004 2.90305 + R49 2.89930 0.00090 0.00183 -0.00320 -0.00137 2.89793 + R50 2.90497 -0.00013 0.00006 -0.00065 -0.00059 2.90438 + R51 2.07334 -0.00009 -0.00017 0.00054 0.00036 2.07371 + R52 2.07347 -0.00005 -0.00002 0.00007 0.00005 2.07352 + R53 2.07336 -0.00011 -0.00003 -0.00001 -0.00004 2.07333 + R54 2.07376 0.00072 0.00137 -0.00222 -0.00085 2.07291 + R55 2.06794 0.00037 -0.00010 0.00028 0.00018 2.06812 + R56 2.07435 -0.00006 -0.00006 0.00001 -0.00005 2.07430 + R57 2.07446 -0.00003 -0.00003 -0.00013 -0.00015 2.07430 + R58 2.07207 0.00009 0.00003 0.00003 0.00006 2.07213 + R59 2.07422 -0.00004 0.00001 -0.00011 -0.00011 2.07412 + R60 3.26752 0.00089 -0.00570 0.02345 0.01775 3.28527 + R61 2.93785 0.00011 0.00018 -0.00033 -0.00016 2.93770 + R62 2.82630 -0.00068 0.00055 0.00128 0.00182 2.82812 + R63 2.89768 -0.00066 0.00001 0.00005 0.00006 2.89774 + R64 2.89100 0.00204 -0.00019 0.00230 0.00210 2.89310 + R65 2.88216 0.00033 -0.00022 0.00020 -0.00003 2.88213 + R66 2.07559 -0.00015 -0.00003 -0.00017 -0.00020 2.07539 + R67 2.06559 -0.00009 0.00004 0.00042 0.00046 2.06605 + R68 2.78890 0.00037 0.00022 0.00096 0.00117 2.79008 + R69 2.88489 0.00029 -0.00036 -0.00065 -0.00100 2.88388 + R70 2.07544 0.00006 0.00005 -0.00008 -0.00003 2.07541 + R71 2.06757 0.00005 -0.00005 0.00014 0.00008 2.06766 + R72 2.06992 -0.00006 0.00000 -0.00005 -0.00004 2.06988 + R73 2.07196 -0.00009 0.00001 -0.00019 -0.00018 2.07178 + R74 2.06399 0.00006 -0.00027 0.00078 0.00051 2.06450 + R75 2.07069 0.00012 0.00005 -0.00019 -0.00015 2.07055 + R76 2.07196 0.00002 -0.00001 0.00014 0.00014 2.07209 + R77 2.60403 0.00034 -0.00049 0.00108 0.00059 2.60461 + R78 2.68876 0.00096 0.00011 -0.00007 0.00003 2.68879 + R79 2.68120 0.00189 0.00036 -0.00053 -0.00017 2.68102 + R80 2.05336 0.00024 -0.00024 0.00031 0.00007 2.05344 + R81 2.59579 -0.00041 -0.00002 0.00046 0.00043 2.59622 + R82 2.05498 -0.00057 -0.00003 -0.00025 -0.00028 2.05470 + R83 2.70158 0.00124 0.00019 -0.00028 -0.00008 2.70150 + R84 2.68563 0.00006 -0.00004 0.00026 0.00022 2.68586 + R85 2.68346 -0.00076 -0.00015 0.00020 0.00005 2.68351 + R86 2.05855 0.00016 0.00014 -0.00041 -0.00027 2.05828 + R87 2.67951 0.00127 0.00009 0.00040 0.00049 2.68000 + R88 2.61089 -0.00031 0.00079 0.00161 0.00240 2.61329 + R89 2.65444 -0.00421 0.00014 -0.00176 -0.00162 2.65282 + R90 2.78274 -0.00388 0.00067 -0.00318 -0.00251 2.78023 + R91 2.63603 -0.00047 0.00052 -0.00087 -0.00035 2.63568 + R92 2.78919 0.00177 -0.00007 0.00107 0.00100 2.79019 + R93 2.59523 0.00082 -0.00039 -0.00026 -0.00064 2.59459 + R94 2.82344 -0.00094 0.00015 -0.00099 -0.00084 2.82259 + R95 2.69237 0.00212 -0.00052 0.00108 0.00056 2.69292 + R96 2.76556 -0.00028 0.00015 -0.00100 -0.00084 2.76472 + R97 2.04738 0.00001 0.00001 -0.00005 -0.00003 2.04735 + R98 2.06972 -0.00002 0.00001 -0.00007 -0.00007 2.06966 + R99 2.06966 0.00114 -0.00030 0.00157 0.00127 2.07092 + R100 2.07143 0.00039 -0.00004 0.00039 0.00035 2.07179 + R101 2.55446 -0.00016 0.00002 -0.00046 -0.00044 2.55402 + R102 2.30656 0.00001 -0.00008 0.00061 0.00054 2.30710 + R103 2.72669 -0.00032 -0.00008 0.00026 0.00018 2.72687 + R104 2.07410 0.00003 -0.00001 0.00010 0.00009 2.07419 + R105 2.07099 0.00033 0.00007 -0.00002 0.00005 2.07103 + R106 2.85722 0.00003 0.00012 -0.00047 -0.00036 2.85687 + R107 2.07293 0.00002 0.00005 -0.00016 -0.00012 2.07281 + R108 2.07110 0.00026 -0.00022 0.00032 0.00009 2.07119 + R109 2.07243 0.00002 0.00001 0.00000 0.00000 2.07244 + R110 2.60929 -0.00024 -0.00019 0.00031 0.00012 2.60941 + R111 2.68758 0.00082 0.00012 0.00040 0.00052 2.68811 + R112 2.67257 0.00003 -0.00019 0.00024 0.00005 2.67263 + R113 2.04857 -0.00039 0.00047 -0.00192 -0.00145 2.04711 + R114 2.59878 -0.00008 -0.00001 -0.00006 -0.00007 2.59871 + R115 2.05622 -0.00033 0.00003 -0.00018 -0.00016 2.05606 + R116 2.68528 -0.00021 -0.00018 -0.00013 -0.00031 2.68497 + R117 2.70415 -0.00020 -0.00007 0.00001 -0.00006 2.70409 + R118 2.68650 -0.00035 0.00008 -0.00052 -0.00044 2.68606 + R119 2.05828 0.00001 0.00001 -0.00003 -0.00003 2.05825 + R120 2.59881 -0.00007 -0.00002 -0.00021 -0.00023 2.59858 + R121 2.05161 -0.00005 0.00017 -0.00083 -0.00066 2.05095 + R122 2.68473 0.00002 -0.00009 0.00007 -0.00003 2.68471 + R123 2.67838 -0.00002 0.00003 -0.00008 -0.00005 2.67833 + R124 2.05662 -0.00003 -0.00003 -0.00004 -0.00007 2.05654 + R125 2.60297 0.00006 0.00012 -0.00005 0.00007 2.60305 + R126 2.05859 0.00000 -0.00001 0.00003 0.00002 2.05861 + R127 2.05739 -0.00001 -0.00001 0.00006 0.00005 2.05744 + R128 2.06994 -0.00057 -0.00007 -0.00014 -0.00022 2.06972 + R129 2.07341 0.00065 0.00088 0.00036 0.00124 2.07466 + R130 2.64242 -0.00031 0.00103 0.00683 0.00785 2.65027 + R131 3.02356 -0.01333 0.00000 0.00000 0.00000 3.02356 + R132 1.86601 -0.00185 -0.00013 -0.00659 -0.00672 1.85929 + R133 2.07269 -0.00350 -0.00201 -0.00787 -0.00988 2.06282 + R134 2.85901 0.00270 0.00075 0.01325 0.01419 2.87320 + R135 2.84803 -0.00279 -0.00046 -0.00456 -0.00502 2.84301 + R136 2.86321 0.00605 0.00101 0.00415 0.00528 2.86849 + R137 2.06827 -0.00018 -0.00005 -0.00017 -0.00022 2.06804 + R138 2.08050 -0.00006 -0.00034 0.00024 -0.00010 2.08040 + R139 2.06373 0.00033 0.00013 -0.00008 0.00005 2.06378 + R140 2.05514 0.00400 0.00179 0.00633 0.00812 2.06326 + R141 2.06539 -0.00110 0.00153 0.00120 0.00269 2.06809 + R142 2.06429 -0.00038 -0.00076 -0.00035 -0.00111 2.06318 + R143 2.59998 0.00002 0.00013 -0.00038 -0.00025 2.59973 + R144 2.04867 0.00170 0.00052 -0.00102 -0.00050 2.04816 + R145 2.05616 0.00006 -0.00011 0.00007 -0.00004 2.05612 + R146 2.67529 0.00046 -0.00006 -0.00007 -0.00013 2.67516 + R147 2.60166 0.00057 -0.00013 0.00019 0.00006 2.60172 + R148 2.05857 0.00001 -0.00011 0.00006 -0.00005 2.05852 + R149 2.05695 -0.00002 0.00001 -0.00004 -0.00003 2.05692 + A1 2.09899 -0.00029 -0.00060 -0.00019 -0.00079 2.09821 + A2 2.08636 0.00015 0.00015 0.00052 0.00066 2.08702 + A3 2.09769 0.00014 0.00044 -0.00034 0.00009 2.09778 + A4 2.08123 -0.00009 -0.00024 0.00104 0.00078 2.08201 + A5 2.12421 0.00000 -0.00012 0.00014 0.00003 2.12424 + A6 2.07771 0.00009 0.00036 -0.00119 -0.00082 2.07688 + A7 2.11373 0.00053 0.00125 -0.00129 -0.00006 2.11367 + A8 2.07903 0.00128 -0.00081 0.00129 0.00053 2.07956 + A9 2.09030 -0.00181 -0.00048 0.00000 -0.00050 2.08980 + A10 2.07576 -0.00019 -0.00128 0.00060 -0.00064 2.07512 + A11 2.08170 -0.00025 0.00040 0.00418 0.00446 2.08616 + A12 2.12191 0.00047 0.00104 -0.00501 -0.00388 2.11804 + A13 2.10247 0.00020 0.00026 0.00169 0.00192 2.10440 + A14 2.06935 0.00005 -0.00048 -0.00161 -0.00207 2.06727 + A15 2.11136 -0.00025 0.00021 -0.00008 0.00015 2.11151 + A16 2.09376 -0.00016 0.00058 -0.00188 -0.00130 2.09247 + A17 2.09765 0.00008 -0.00064 0.00139 0.00075 2.09840 + A18 2.09175 0.00007 0.00006 0.00049 0.00054 2.09230 + A19 1.95580 -0.00140 -0.00173 -0.00279 -0.00464 1.95117 + A20 1.89007 -0.00047 0.00032 -0.00451 -0.00408 1.88599 + A21 1.85297 -0.00036 -0.00131 0.00184 0.00069 1.85365 + A22 1.96287 0.00164 0.00134 0.00653 0.00753 1.97040 + A23 1.88700 0.00073 0.00002 0.00611 0.00608 1.89308 + A24 1.91143 -0.00006 0.00065 -0.00127 -0.00052 1.91090 + A25 1.95648 -0.00148 -0.00108 -0.00851 -0.00951 1.94697 + A26 0.96593 0.00274 0.00142 -0.00093 0.00056 0.96648 + A27 1.98234 -0.00462 0.00161 -0.00322 -0.00162 1.98073 + A28 2.14319 0.00186 -0.00334 0.00496 0.00162 2.14481 + A29 2.15751 0.00266 0.00175 -0.00170 0.00005 2.15756 + A30 2.05352 -0.00034 0.00260 -0.00569 -0.00333 2.05019 + A31 2.17647 0.00224 -0.00489 0.01275 0.00762 2.18409 + A32 2.05016 -0.00155 0.00223 -0.00406 -0.00206 2.04810 + A33 2.00886 -0.00405 -0.00053 0.00144 0.00091 2.00977 + A34 2.21092 0.00617 0.00122 -0.00098 0.00024 2.21116 + A35 1.98259 -0.00012 -0.00110 -0.00119 -0.00229 1.98030 + A36 1.86284 0.01019 0.00115 0.00021 0.00136 1.86420 + A37 1.87033 0.00060 -0.00143 0.00136 -0.00008 1.87025 + A38 1.94326 -0.01326 0.00066 -0.00337 -0.00270 1.94057 + A39 1.91008 -0.00178 -0.00063 0.00265 0.00203 1.91212 + A40 1.94723 0.00064 0.00047 -0.00323 -0.00277 1.94446 + A41 1.92737 0.00381 -0.00028 0.00255 0.00228 1.92965 + A42 1.98858 -0.00046 -0.00003 -0.00130 -0.00134 1.98725 + A43 1.89283 0.00086 0.00018 -0.00028 -0.00010 1.89273 + A44 1.88231 -0.00051 0.00016 -0.00048 -0.00032 1.88200 + A45 1.89219 -0.00138 0.00004 0.00190 0.00194 1.89413 + A46 1.94609 0.00158 -0.00030 0.00022 -0.00007 1.94602 + A47 1.85672 -0.00004 -0.00005 0.00000 -0.00005 1.85666 + A48 1.94053 0.00074 0.00000 0.00056 0.00056 1.94110 + A49 1.89854 -0.00022 -0.00021 0.00157 0.00137 1.89990 + A50 1.97391 -0.00033 0.00002 -0.00159 -0.00158 1.97233 + A51 1.85225 -0.00005 -0.00005 0.00007 0.00001 1.85226 + A52 1.88296 0.00034 -0.00029 0.00112 0.00084 1.88380 + A53 1.91166 -0.00047 0.00054 -0.00169 -0.00114 1.91052 + A54 1.91894 -0.00190 -0.00011 0.00171 0.00159 1.92053 + A55 1.91057 0.00070 0.00016 -0.00015 0.00001 1.91058 + A56 1.92130 0.00045 -0.00014 -0.00063 -0.00077 1.92053 + A57 1.93570 -0.00003 0.00037 -0.00057 -0.00020 1.93550 + A58 1.91508 0.00114 -0.00023 -0.00083 -0.00105 1.91403 + A59 1.86154 -0.00029 -0.00005 0.00041 0.00036 1.86190 + A60 1.92161 0.00029 -0.00022 0.00004 -0.00019 1.92142 + A61 1.91181 0.00001 -0.00007 0.00042 0.00036 1.91217 + A62 1.92052 -0.00018 0.00006 -0.00025 -0.00019 1.92034 + A63 1.93770 0.00004 -0.00012 0.00036 0.00024 1.93794 + A64 1.90975 -0.00022 0.00029 -0.00038 -0.00009 1.90966 + A65 1.86162 0.00005 0.00007 -0.00021 -0.00014 1.86148 + A66 1.85102 0.00314 -0.00092 0.00270 0.00177 1.85280 + A67 1.89612 -0.00461 -0.00471 -0.00484 -0.00956 1.88656 + A68 1.95822 -0.00345 -0.00256 0.00776 0.00516 1.96339 + A69 1.91679 -0.00283 -0.00061 0.00337 0.00284 1.91963 + A70 1.86503 0.00001 0.00376 -0.00644 -0.00266 1.86237 + A71 1.97244 0.00755 0.00477 -0.00215 0.00268 1.97511 + A72 2.11406 0.00081 -0.00858 -0.01670 -0.02516 2.08889 + A73 2.06396 0.00509 0.00088 0.00472 0.00572 2.06968 + A74 2.10517 -0.00591 0.00727 0.01199 0.01938 2.12455 + A75 1.89282 0.00066 0.00162 -0.00206 -0.00044 1.89238 + A76 1.97154 -0.00160 -0.00207 -0.00029 -0.00235 1.96919 + A77 1.87939 0.00037 -0.00007 -0.00010 -0.00017 1.87922 + A78 1.89661 0.00087 0.00198 -0.00223 -0.00026 1.89635 + A79 1.90533 -0.00053 -0.00088 0.00390 0.00302 1.90835 + A80 1.91719 0.00024 -0.00059 0.00098 0.00039 1.91758 + A81 1.95237 0.00009 0.00011 -0.00011 0.00000 1.95237 + A82 1.94287 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 12:39:23 2021, MaxMem= 4294967296 cpu: 164.9 elap: 11.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.82D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.341294 -5.147996 -1.794652 + 2 6 0 -3.452858 -4.277984 -2.879888 + 3 6 0 -2.753720 -3.071211 -2.861713 + 4 6 0 -1.939339 -2.723598 -1.777680 + 5 6 0 -1.858033 -3.593171 -0.689199 + 6 6 0 -2.556574 -4.799850 -0.691766 + 7 1 0 -3.884363 -6.091357 -1.804229 + 8 1 0 -4.080023 -4.511207 -3.737576 + 9 1 0 -1.238458 -3.307969 0.155321 + 10 1 0 -2.483990 -5.470145 0.162525 + 11 8 0 -2.888791 -2.202398 -3.920057 + 12 6 0 -3.001237 -0.838218 -3.479839 + 13 1 0 -3.866728 -0.767452 -2.809384 + 14 1 0 -3.206889 -0.245066 -4.374286 + 15 17 0 -1.441726 2.155473 -4.148445 + 16 6 0 -0.867230 3.079796 0.434495 + 17 7 0 -2.017352 2.559122 -0.064701 + 18 1 0 -2.039313 2.336342 -1.053683 + 19 7 0 0.161483 3.061735 -0.447756 + 20 1 0 -0.057229 2.667574 -1.357761 + 21 6 0 1.313028 3.961361 -0.464847 + 22 6 0 1.142937 4.879365 -1.689703 + 23 1 0 1.269005 4.557488 0.446912 + 24 6 0 3.851701 4.028028 -0.942176 + 25 6 0 2.362897 5.746681 -1.985105 + 26 1 0 0.938843 4.250485 -2.571004 + 27 1 0 0.244731 5.489547 -1.530212 + 28 6 0 3.593321 4.866374 -2.190186 + 29 1 0 4.708692 3.357705 -1.084498 + 30 1 0 4.121643 4.696144 -0.116244 + 31 1 0 2.168500 6.360999 -2.873748 + 32 1 0 2.540844 6.443895 -1.151710 + 33 1 0 4.479528 5.473983 -2.414701 + 34 1 0 3.432633 4.209298 -3.059353 + 35 6 0 -3.237118 2.344299 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Rotational constants (GHZ): 0.0372124 0.0348968 0.0309175 + Leave Link 202 at Thu Oct 7 12:39:23 2021, MaxMem= 4294967296 cpu: 4.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13259.1181466229 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4029569866 Hartrees. + Nuclear repulsion after empirical dispersion term = 13258.7151896363 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7284 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.19D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 660 + GePol: Fraction of low-weight points (<1% of avg) = 9.06% + GePol: Cavity surface area = 893.070 Ang**2 + GePol: Cavity volume = 1287.926 Ang**3 + Leave Link 301 at Thu Oct 7 12:39:24 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.45D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1250 1238 1244 1250 1250 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 12:39:32 2021, MaxMem= 4294967296 cpu: 130.3 elap: 8.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 12:39:34 2021, MaxMem= 4294967296 cpu: 19.6 elap: 1.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.997908 0.018633 0.007981 -0.061388 Ang= 7.41 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09607513903 + Leave Link 401 at Thu Oct 7 12:40:10 2021, MaxMem= 4294967296 cpu: 511.4 elap: 36.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159169968. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.39D-14 for 7284. + Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 7284 5. + Iteration 1 A^-1*A deviation from unit magnitude is 1.39D-14 for 7284. + Iteration 1 A^-1*A deviation from orthogonality is 5.44D-15 for 1812 141. + E= -3705.18189805558 + DIIS: error= 2.69D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.18189805558 IErMin= 1 ErrMin= 2.69D-03 + ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.504 Goal= None Shift= 0.000 + GapD= 0.504 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.26D-04 MaxDP=1.29D-02 OVMax= 1.82D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.26D-04 CP: 1.00D+00 + E= -3705.21084005439 Delta-E= -0.028941998815 Rises=F Damp=F + DIIS: error= 3.64D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21084005439 IErMin= 2 ErrMin= 3.64D-04 + ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 + Coeff-Com: -0.598D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.596D-01 0.106D+01 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=3.34D-05 MaxDP=2.05D-03 DE=-2.89D-02 OVMax= 5.40D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.16D-05 CP: 1.00D+00 1.05D+00 + E= -3705.21101898571 Delta-E= -0.000178931321 Rises=F Damp=F + DIIS: error= 2.83D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21101898571 IErMin= 3 ErrMin= 2.83D-04 + ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 1.84D-04 + IDIUse=3 WtCom= 3.73D-01 WtEn= 6.27D-01 + Coeff-Com: -0.401D-01 0.604D+00 0.436D+00 + Coeff-En: 0.000D+00 0.163D+00 0.837D+00 + Coeff: -0.149D-01 0.327D+00 0.687D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=2.54D-05 MaxDP=2.88D-03 DE=-1.79D-04 OVMax= 6.32D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.78D-05 CP: 1.00D+00 1.06D+00 4.33D-01 + E= -3705.21103128357 Delta-E= -0.000012297853 Rises=F Damp=F + DIIS: error= 3.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21103128357 IErMin= 3 ErrMin= 2.83D-04 + ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.84D-04 + IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 + Coeff-Com: -0.116D-01 0.144D+00 0.470D+00 0.398D+00 + Coeff-En: 0.000D+00 0.000D+00 0.488D+00 0.512D+00 + Coeff: -0.412D-02 0.512D-01 0.481D+00 0.471D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=1.33D-05 MaxDP=2.03D-03 DE=-1.23D-05 OVMax= 3.29D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.86D-06 CP: 1.00D+00 1.06D+00 6.97D-01 4.86D-01 + E= -3705.21121775884 Delta-E= -0.000186475278 Rises=F Damp=F + DIIS: error= 8.02D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21121775884 IErMin= 5 ErrMin= 8.02D-05 + ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 1.84D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-02 0.544D-02 0.263D+00 0.291D+00 0.442D+00 + Coeff: -0.172D-02 0.544D-02 0.263D+00 0.291D+00 0.442D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=5.12D-04 DE=-1.86D-04 OVMax= 5.26D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.50D-06 CP: 1.00D+00 1.06D+00 7.04D-01 5.37D-01 5.94D-01 + E= -3705.21122372159 Delta-E= -0.000005962742 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21122372159 IErMin= 6 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-07 BMatP= 7.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.459D-03-0.163D-01 0.104D+00 0.131D+00 0.282D+00 0.499D+00 + Coeff: 0.459D-03-0.163D-01 0.104D+00 0.131D+00 0.282D+00 0.499D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=8.80D-07 MaxDP=9.26D-05 DE=-5.96D-06 OVMax= 1.60D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.17D-07 CP: 1.00D+00 1.06D+00 7.10D-01 5.46D-01 6.00D-01 + CP: 5.09D-01 + E= -3705.21122421942 Delta-E= -0.000000497836 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21122421942 IErMin= 7 ErrMin= 3.05D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 5.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D-03-0.940D-02 0.342D-01 0.467D-01 0.116D+00 0.271D+00 + Coeff-Com: 0.541D+00 + Coeff: 0.397D-03-0.940D-02 0.342D-01 0.467D-01 0.116D+00 0.271D+00 + Coeff: 0.541D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=1.80D-05 DE=-4.98D-07 OVMax= 4.38D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.46D-07 CP: 1.00D+00 1.06D+00 7.11D-01 5.46D-01 6.03D-01 + CP: 5.59D-01 6.58D-01 + E= -3705.21122425094 Delta-E= -0.000000031519 Rises=F Damp=F + DIIS: error= 8.79D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21122425094 IErMin= 8 ErrMin= 8.79D-07 + ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-03-0.300D-02 0.575D-02 0.892D-02 0.273D-01 0.826D-01 + Coeff-Com: 0.281D+00 0.597D+00 + Coeff: 0.151D-03-0.300D-02 0.575D-02 0.892D-02 0.273D-01 0.826D-01 + Coeff: 0.281D+00 0.597D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=7.52D-08 MaxDP=7.31D-06 DE=-3.15D-08 OVMax= 1.55D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.56D-08 CP: 1.00D+00 1.06D+00 7.11D-01 5.46D-01 6.06D-01 + CP: 5.61D-01 7.14D-01 7.14D-01 + E= -3705.21122425464 Delta-E= -0.000000003696 Rises=F Damp=F + DIIS: error= 4.13D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21122425464 IErMin= 9 ErrMin= 4.13D-07 + ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 3.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-04-0.557D-03-0.840D-03-0.547D-03 0.151D-02 0.140D-01 + Coeff-Com: 0.953D-01 0.347D+00 0.544D+00 + Coeff: 0.381D-04-0.557D-03-0.840D-03-0.547D-03 0.151D-02 0.140D-01 + Coeff: 0.953D-01 0.347D+00 0.544D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=3.04D-08 MaxDP=3.07D-06 DE=-3.70D-09 OVMax= 7.31D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.94D-08 CP: 1.00D+00 1.06D+00 7.11D-01 5.46D-01 6.06D-01 + CP: 5.65D-01 7.16D-01 7.90D-01 6.51D-01 + E= -3705.21122425417 Delta-E= 0.000000000466 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -3705.21122425464 IErMin=10 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 5.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-05 0.681D-04-0.126D-02-0.149D-02-0.267D-02-0.252D-02 + Coeff-Com: 0.198D-01 0.126D+00 0.323D+00 0.539D+00 + Coeff: 0.277D-05 0.681D-04-0.126D-02-0.149D-02-0.267D-02-0.252D-02 + Coeff: 0.198D-01 0.126D+00 0.323D+00 0.539D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=1.13D-06 DE= 4.66D-10 OVMax= 2.45D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.38D-09 CP: 1.00D+00 1.06D+00 7.11D-01 5.46D-01 6.06D-01 + CP: 5.63D-01 7.24D-01 7.93D-01 7.14D-01 6.05D-01 + E= -3705.21122425453 Delta-E= -0.000000000360 Rises=F Damp=F + DIIS: error= 4.08D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin= 9 EnMin= -3705.21122425464 IErMin=11 ErrMin= 4.08D-08 + ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-12 BMatP= 7.35D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-05 0.100D-03-0.688D-03-0.857D-03-0.181D-02-0.303D-02 + Coeff-Com: 0.205D-02 0.405D-01 0.139D+00 0.323D+00 0.502D+00 + Coeff: -0.222D-05 0.100D-03-0.688D-03-0.857D-03-0.181D-02-0.303D-02 + Coeff: 0.205D-02 0.405D-01 0.139D+00 0.323D+00 0.502D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=3.36D-09 MaxDP=4.36D-07 DE=-3.60D-10 OVMax= 6.62D-07 + + Error on total polarization charges = 0.01458 + SCF Done: E(RB3LYP) = -3705.21122425 A.U. after 11 cycles + NFock= 11 Conv=0.34D-08 -V/T= 2.0042 + KE= 3.689818968675D+03 PE=-3.517841445369D+04 EE= 1.452466907112D+04 + Leave Link 502 at Thu Oct 7 13:06:22 2021, MaxMem= 4294967296 cpu: 23660.3 elap: 1572.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 257 + Leave Link 701 at Thu Oct 7 13:06:58 2021, MaxMem= 4294967296 cpu: 525.0 elap: 35.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 13:06:58 2021, MaxMem= 4294967296 cpu: 4.2 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 13:11:11 2021, MaxMem= 4294967296 cpu: 3949.9 elap: 253.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.62875374D+00 5.27898574D-01-1.34493956D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000048742 0.000227602 0.000335739 + 2 6 -0.000025413 -0.000418665 -0.000118237 + 3 6 0.000222370 0.000200464 0.000167153 + 4 6 0.000590079 -0.000146685 0.000972123 + 5 6 -0.000157506 -0.000148501 -0.000144758 + 6 6 -0.000115120 0.000165453 -0.000006756 + 7 1 0.000030072 -0.000005803 0.000071255 + 8 1 0.000057338 -0.000074719 0.000011631 + 9 1 0.000802653 -0.000238470 0.000628524 + 10 1 -0.000059747 0.000026620 0.000109109 + 11 8 -0.000069677 -0.000757815 0.000148193 + 12 6 0.000942295 0.000052177 -0.000094809 + 13 1 0.000122235 0.000054409 -0.000448078 + 14 1 0.000290313 0.000020638 -0.000034967 + 15 17 0.021163935 -0.010569729 0.008612916 + 16 6 0.001172228 -0.000390484 -0.000431699 + 17 7 0.002056926 0.002716412 0.000436951 + 18 1 0.000484510 -0.001352682 0.000175468 + 19 7 -0.000712907 -0.001002509 -0.001826660 + 20 1 -0.000789938 -0.000154199 -0.000274367 + 21 6 -0.000726662 -0.000398782 0.001462378 + 22 6 -0.000656605 0.000799553 -0.000022718 + 23 1 0.000124366 -0.000085663 -0.000572775 + 24 6 0.000374645 0.000220264 -0.000123081 + 25 6 0.000254252 0.000433497 0.000393882 + 26 1 -0.000084956 0.000158950 -0.000061804 + 27 1 -0.000076906 0.000086191 0.000019401 + 28 6 -0.000228212 -0.000119449 0.000115887 + 29 1 0.000076219 0.000146872 -0.000133699 + 30 1 0.000043159 0.000231528 -0.000596384 + 31 1 -0.000043875 0.000137308 -0.000015002 + 32 1 0.000062527 -0.000094929 -0.000022762 + 33 1 0.000051997 0.000074768 0.000023339 + 34 1 -0.000049010 -0.000091382 -0.000010728 + 35 6 0.000200738 -0.000247944 -0.000377059 + 36 1 -0.000715248 0.000138781 0.000552447 + 37 6 0.000217547 0.000058762 -0.001745750 + 38 6 -0.000667537 0.000321196 0.000445149 + 39 6 -0.000325001 0.000246823 -0.001161737 + 40 1 -0.000057238 0.000068353 -0.000035703 + 41 1 0.000154688 0.000008033 -0.000412843 + 42 1 -0.000156345 -0.000014463 0.000039960 + 43 6 -0.000110258 -0.000460992 0.000731905 + 44 1 -0.000967347 -0.000235865 0.000354316 + 45 1 -0.000123859 0.000007077 0.000482314 + 46 1 0.000016019 0.000105223 0.000034353 + 47 6 0.000019128 -0.000089710 0.000077271 + 48 1 -0.000026654 0.000067841 -0.000034597 + 49 1 -0.000046343 -0.000094229 0.000033714 + 50 1 -0.000022171 0.000025225 -0.000013942 + 51 8 0.000165968 0.000454828 0.001868382 + 52 6 0.000159676 0.000933495 -0.000124213 + 53 6 0.000018286 0.000746922 -0.000491747 + 54 6 0.000257632 -0.000444907 -0.000377599 + 55 6 0.000069842 -0.000175710 0.000302715 + 56 1 0.000330858 -0.000047279 0.000291490 + 57 1 0.000055882 -0.000386292 -0.000528467 + 58 1 0.000167187 -0.000001928 0.000079438 + 59 1 0.000142867 -0.000099693 0.000008843 + 60 1 0.000016897 -0.000131240 0.000019519 + 61 1 -0.000008523 0.000011124 0.000001229 + 62 7 -0.000652210 -0.000547093 0.000086009 + 63 6 -0.000590559 0.000057139 -0.000387090 + 64 1 -0.000238263 0.000122638 0.000036884 + 65 1 -0.000078593 -0.000239494 -0.000023647 + 66 1 -0.000076355 0.000036174 0.000093434 + 67 6 0.000325879 -0.000494771 0.000780399 + 68 6 0.000258018 0.000186415 0.000101468 + 69 6 -0.000571698 0.000092919 -0.000114186 + 70 6 0.000029779 0.000002297 0.000099120 + 71 1 0.000270088 0.000036687 0.000103540 + 72 6 0.000462549 -0.000125627 -0.000482043 + 73 1 -0.000208975 -0.000325260 -0.000018907 + 74 6 0.000223208 0.000312355 0.000032648 + 75 1 -0.000010714 0.000179830 -0.000135363 + 76 7 0.000243248 0.000331424 0.000342485 + 77 6 0.000902621 -0.001061372 0.000152323 + 78 6 -0.000299642 -0.000732170 0.000077873 + 79 6 -0.000598536 0.000199527 -0.000613131 + 80 6 0.000481038 0.000296765 0.000156243 + 81 1 0.000011030 -0.000021434 0.000036795 + 82 6 0.000308849 -0.000292753 0.000662565 + 83 1 0.000083060 0.000013762 0.000029266 + 84 1 -0.000149174 0.000116432 0.000582612 + 85 1 0.000368523 0.000171748 0.000333305 + 86 6 0.001174610 -0.000192493 -0.000905005 + 87 8 -0.000558939 -0.000016343 -0.000456573 + 88 6 -0.000253079 -0.000358236 0.000056300 + 89 1 0.000039705 -0.000052167 0.000104756 + 90 1 0.000187441 0.000114234 -0.000224384 + 91 6 0.000064753 0.000251741 0.000131019 + 92 1 -0.000094506 -0.000064543 0.000015064 + 93 1 -0.000129217 0.000073232 0.000256658 + 94 1 0.000006733 -0.000029923 0.000019450 + 95 8 -0.000461731 -0.000116045 0.000795803 + 96 6 -0.000131107 -0.000055611 0.000266826 + 97 6 0.000485253 0.000627904 0.000693710 + 98 6 -0.000046922 0.000003045 0.000590593 + 99 6 -0.000352836 0.000222520 -0.000183921 + 100 1 -0.000457712 0.000133114 0.000882563 + 101 6 0.000128835 0.000103761 0.000178969 + 102 1 -0.000086951 -0.000452175 -0.000046538 + 103 6 -0.000722643 -0.000143198 0.000178627 + 104 6 -0.000321837 0.000048413 0.000007826 + 105 1 -0.000073072 -0.000080210 -0.000036789 + 106 6 -0.000231213 -0.000373387 -0.000172162 + 107 1 0.000074675 0.000111554 0.000087754 + 108 6 0.000211545 0.000250960 0.000034702 + 109 6 0.000161522 -0.000092647 -0.000086631 + 110 1 0.000185959 0.000224362 0.000076230 + 111 1 -0.000026265 0.000011288 -0.000051197 + 112 1 0.000039904 0.000031444 -0.000052854 + 113 6 0.000870088 0.000806145 -0.000180643 + 114 1 0.000227638 0.000433334 -0.000271078 + 115 16 -0.000409696 -0.000235320 0.001319477 + 116 6 0.004510910 0.007831793 0.007759793 + 117 1 0.000341900 0.000535228 -0.000666445 + 118 8 -0.001778226 0.001720020 0.000159092 + 119 6 -0.007791611 -0.007097430 -0.007477504 + 120 1 -0.000280640 0.000576169 0.000334360 + 121 6 0.007552082 0.013862901 0.003487438 + 122 6 -0.000827285 -0.000378566 -0.001140138 + 123 1 -0.000325944 -0.000246584 -0.000305721 + 124 1 0.000606778 -0.000682424 0.000179112 + 125 1 0.000456723 0.000819027 0.000013525 + 126 6 0.001557370 0.000129737 0.001029473 + 127 1 -0.001010071 -0.000331793 -0.000473254 + 128 1 -0.026696953 -0.004529578 -0.013864078 + 129 1 0.000066059 -0.000635338 -0.000554604 + 130 1 0.000235130 -0.001087669 -0.000995187 + 131 6 -0.000123579 -0.000303398 -0.000636499 + 132 6 -0.000084685 -0.000071181 -0.000476225 + 133 1 -0.000489956 0.000118098 0.000201389 + 134 1 0.000173926 -0.000061110 -0.000112877 + 135 6 -0.000054774 -0.000120441 -0.000110665 + 136 6 0.000155792 -0.000103771 -0.000022241 + 137 1 -0.000046597 0.000059098 -0.000088068 + 138 1 0.000016011 0.000030651 0.000034115 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026696953 RMS 0.002314763 + Leave Link 716 at Thu Oct 7 13:11:12 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021413643 RMS 0.001816618 + Search for a local minimum. + Step number 30 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14611D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 29 30 + DE= -1.97D-03 DEPred=-2.29D-03 R= 8.58D-01 + TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 4.2426D-01 1.4667D+00 + Trust test= 8.58D-01 RLast= 4.89D-01 DXMaxT set to 4.24D-01 + ITU= 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 + ITU= 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00206 0.00245 0.00257 0.00269 0.00274 + Eigenvalues --- 0.00338 0.00387 0.00422 0.00442 0.00501 + Eigenvalues --- 0.00519 0.00604 0.00628 0.00690 0.00766 + Eigenvalues --- 0.00856 0.00982 0.01005 0.01016 0.01127 + Eigenvalues --- 0.01177 0.01265 0.01309 0.01369 0.01390 + Eigenvalues --- 0.01410 0.01471 0.01487 0.01536 0.01575 + Eigenvalues --- 0.01655 0.01696 0.01744 0.01761 0.01777 + Eigenvalues --- 0.01788 0.01791 0.01792 0.01807 0.01816 + Eigenvalues --- 0.01834 0.01857 0.01879 0.01968 0.01981 + Eigenvalues --- 0.01990 0.01999 0.02000 0.02007 0.02010 + Eigenvalues --- 0.02016 0.02050 0.02057 0.02072 0.02080 + Eigenvalues --- 0.02100 0.02109 0.02117 0.02124 0.02128 + Eigenvalues --- 0.02134 0.02136 0.02139 0.02148 0.02151 + Eigenvalues --- 0.02154 0.02160 0.02164 0.02171 0.02177 + Eigenvalues --- 0.02179 0.02183 0.02192 0.02217 0.02237 + Eigenvalues --- 0.02249 0.02262 0.02281 0.02305 0.02648 + Eigenvalues --- 0.02667 0.02812 0.03005 0.03130 0.03210 + Eigenvalues --- 0.03532 0.03596 0.03687 0.03830 0.04001 + Eigenvalues --- 0.04162 0.04245 0.04280 0.04456 0.04518 + Eigenvalues --- 0.04593 0.04679 0.04707 0.04759 0.04810 + Eigenvalues --- 0.04868 0.05024 0.05047 0.05105 0.05128 + Eigenvalues --- 0.05153 0.05264 0.05304 0.05335 0.05392 + Eigenvalues --- 0.05397 0.05440 0.05468 0.05480 0.05536 + Eigenvalues --- 0.05578 0.05608 0.05626 0.05646 0.05657 + Eigenvalues --- 0.05678 0.05705 0.05747 0.05786 0.05796 + Eigenvalues --- 0.05805 0.05910 0.05973 0.06099 0.06376 + Eigenvalues --- 0.06384 0.06414 0.06752 0.06830 0.06844 + Eigenvalues --- 0.06969 0.07078 0.07143 0.07338 0.07578 + Eigenvalues --- 0.07677 0.07796 0.07947 0.07954 0.08124 + Eigenvalues --- 0.08249 0.08356 0.08451 0.08521 0.08791 + Eigenvalues --- 0.08974 0.09331 0.09466 0.10410 0.10863 + Eigenvalues --- 0.10916 0.11225 0.11291 0.11532 0.11733 + Eigenvalues --- 0.12010 0.12124 0.13007 0.13553 0.13666 + Eigenvalues --- 0.14235 0.14690 0.15013 0.15369 0.15702 + Eigenvalues --- 0.15853 0.15947 0.15962 0.15969 0.15979 + Eigenvalues --- 0.15993 0.15995 0.15996 0.15996 0.15997 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 + Eigenvalues --- 0.16006 0.16015 0.16018 0.16031 0.16054 + Eigenvalues --- 0.16129 0.16423 0.16605 0.17135 0.17858 + Eigenvalues --- 0.18115 0.18967 0.19393 0.19617 0.20150 + Eigenvalues --- 0.20495 0.20659 0.21646 0.21751 0.21948 + Eigenvalues --- 0.21993 0.21998 0.22004 0.22276 0.22331 + Eigenvalues --- 0.22610 0.22683 0.22702 0.23047 0.23365 + Eigenvalues --- 0.23475 0.23576 0.23704 0.23805 0.24337 + Eigenvalues --- 0.24378 0.24430 0.24504 0.24727 0.24743 + Eigenvalues --- 0.24828 0.24872 0.24895 0.24984 0.25083 + Eigenvalues --- 0.25224 0.25553 0.25615 0.26103 0.26563 + Eigenvalues --- 0.26846 0.27438 0.27753 0.28199 0.28391 + Eigenvalues --- 0.28512 0.28651 0.28745 0.28970 0.29049 + Eigenvalues --- 0.29213 0.29364 0.29452 0.29470 0.29592 + Eigenvalues --- 0.30112 0.30949 0.31128 0.31449 0.32438 + Eigenvalues --- 0.33126 0.33495 0.33521 0.33528 0.33599 + Eigenvalues --- 0.33667 0.33696 0.33738 0.33856 0.33876 + Eigenvalues --- 0.33878 0.33892 0.33899 0.33909 0.33926 + Eigenvalues --- 0.33930 0.33946 0.33949 0.33952 0.34003 + Eigenvalues --- 0.34008 0.34012 0.34012 0.34023 0.34054 + Eigenvalues --- 0.34070 0.34093 0.34107 0.34122 0.34127 + Eigenvalues --- 0.34138 0.34141 0.34152 0.34205 0.34208 + Eigenvalues --- 0.34224 0.34235 0.34244 0.34278 0.34344 + Eigenvalues --- 0.34360 0.34381 0.34471 0.34562 0.34582 + Eigenvalues --- 0.34641 0.34659 0.34728 0.34845 0.34887 + Eigenvalues --- 0.34894 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.34995 0.35008 0.35015 0.35024 0.35062 + Eigenvalues --- 0.35094 0.35118 0.35157 0.35166 0.35211 + Eigenvalues --- 0.35321 0.35428 0.35497 0.35577 0.35591 + Eigenvalues --- 0.35837 0.36205 0.36445 0.36469 0.36678 + Eigenvalues --- 0.36748 0.37191 0.37265 0.38528 0.38914 + Eigenvalues --- 0.39345 0.39545 0.39799 0.40122 0.40313 + Eigenvalues --- 0.40417 0.40926 0.40951 0.41621 0.41826 + Eigenvalues --- 0.41999 0.42187 0.42495 0.42542 0.42742 + Eigenvalues --- 0.42807 0.42842 0.43118 0.43747 0.44453 + Eigenvalues --- 0.44700 0.45566 0.46377 0.46581 0.46940 + Eigenvalues --- 0.47406 0.47583 0.47844 0.47926 0.48214 + Eigenvalues --- 0.48871 0.49061 0.49134 0.49160 0.49586 + Eigenvalues --- 0.49700 0.51949 0.53587 0.54363 0.55807 + Eigenvalues --- 0.57968 0.61694 0.73583 0.85820 0.95234 + Eigenvalues --- 1.87684 2.62052 4.66548 9.66573 23.42414 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-5.53055326D-03 EMin= 2.05695816D-03 + Quartic linear search produced a step of -0.00138. + Iteration 1 RMS(Cart)= 0.16398819 RMS(Int)= 0.00529831 + Iteration 2 RMS(Cart)= 0.02596255 RMS(Int)= 0.00015489 + Iteration 3 RMS(Cart)= 0.00037931 RMS(Int)= 0.00010123 + Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010123 + Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000164 + Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000180 + ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63690 -0.00060 0.00000 -0.00239 -0.00239 2.63451 + R2 2.64112 -0.00006 0.00000 -0.00135 -0.00134 2.63979 + R3 2.05707 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-0.00225 -0.00224 -0.01321 + D358 3.14003 -0.00004 0.00000 -0.00318 -0.00318 3.13686 + D359 3.12632 -0.00004 0.00000 -0.00055 -0.00054 3.12578 + D360 -0.00587 -0.00007 0.00000 -0.00148 -0.00148 -0.00735 + D361 -1.17295 0.00147 0.00005 -0.05855 -0.05823 -1.23118 + D362 3.09345 -0.00013 0.00004 -0.07407 -0.07405 3.01940 + D363 1.05277 0.00160 0.00004 -0.07131 -0.07152 0.98125 + D364 -0.14701 0.00008 -0.00007 0.01901 0.01891 -0.12810 + D365 -2.91207 0.00080 -0.00011 0.04215 0.04190 -2.87016 + D366 1.87659 0.00045 -0.00006 0.02789 0.02784 1.90443 + D367 -2.38749 -0.00067 -0.00007 0.02942 0.02936 -2.35813 + D368 1.88341 0.00042 -0.00008 0.02068 0.02058 1.90399 + D369 -0.88165 0.00114 -0.00012 0.04382 0.04357 -0.83808 + D370 -2.37617 0.00079 -0.00007 0.02957 0.02951 -2.34667 + D371 -0.35707 -0.00033 -0.00007 0.03110 0.03103 -0.32604 + D372 -2.38445 -0.00136 -0.00008 0.00925 0.00904 -2.37540 + D373 1.13368 -0.00064 -0.00012 0.03239 0.03203 1.16571 + D374 -0.36084 -0.00098 -0.00007 0.01813 0.01797 -0.34288 + D375 1.65826 -0.00210 -0.00007 0.01966 0.01949 1.67775 + D376 -0.71772 -0.00014 -0.00001 0.00079 0.00078 -0.71693 + D377 3.10510 0.00188 -0.00002 0.01544 0.01550 3.12060 + D378 1.49551 0.00116 0.00000 -0.01105 -0.01117 1.48433 + D379 -0.96486 0.00318 -0.00001 0.00360 0.00354 -0.96132 + D380 -2.82675 -0.00005 0.00000 -0.01069 -0.01072 -2.83747 + D381 0.99606 0.00197 -0.00001 0.00396 0.00400 1.00007 + D382 0.90558 0.00136 -0.00011 0.06202 0.06194 0.96751 + D383 2.94350 0.00172 -0.00011 0.06772 0.06763 3.01113 + D384 -1.26197 0.00164 -0.00011 0.06722 0.06712 -1.19485 + D385 2.92508 0.00081 -0.00012 0.08002 0.07980 3.00489 + D386 -1.32018 0.00117 -0.00012 0.08572 0.08550 -1.23468 + D387 0.75753 0.00109 -0.00012 0.08522 0.08499 0.84252 + D388 -0.87954 -0.00148 -0.00012 0.07486 0.07483 -0.80471 + D389 1.15838 -0.00113 -0.00012 0.08056 0.08053 1.23891 + D390 -3.04709 -0.00121 -0.00012 0.08006 0.08002 -2.96707 + D391 2.17438 -0.00169 0.00004 -0.01490 -0.01500 2.15938 + D392 -2.05816 -0.00206 0.00003 -0.01819 -0.01821 -2.07637 + D393 0.00951 -0.00100 0.00003 -0.01679 -0.01684 -0.00733 + D394 -0.30602 0.00011 0.00002 0.00362 0.00361 -0.30242 + D395 1.74462 -0.00026 0.00002 0.00033 0.00040 1.74502 + D396 -2.47089 0.00080 0.00002 0.00173 0.00177 -2.46913 + D397 3.12558 0.00010 0.00000 0.00397 0.00397 3.12955 + D398 -0.01418 0.00015 0.00000 0.00258 0.00258 -0.01160 + D399 -0.00517 0.00003 0.00000 0.00082 0.00082 -0.00435 + D400 3.13825 0.00008 0.00000 -0.00057 -0.00056 3.13769 + D401 -0.00909 -0.00014 0.00000 0.00002 0.00002 -0.00907 + D402 3.13827 -0.00003 0.00000 -0.00054 -0.00054 3.13773 + D403 3.13432 -0.00009 0.00000 -0.00136 -0.00136 3.13296 + D404 -0.00150 0.00002 0.00000 -0.00192 -0.00192 -0.00342 + D405 0.01793 0.00002 0.00000 -0.00093 -0.00093 0.01701 + D406 -3.12946 -0.00009 0.00000 -0.00036 -0.00036 -3.12982 + D407 -3.13349 0.00026 0.00000 0.00069 0.00069 -3.13280 + D408 0.00230 0.00015 0.00000 0.00126 0.00126 0.00356 + Item Value Threshold Converged? + Maximum Force 0.013368 0.000450 NO + RMS Force 0.001461 0.000300 NO + Maximum Displacement 1.110322 0.001800 NO + RMS Displacement 0.183674 0.001200 NO + Predicted change in Energy=-3.486216D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 13:11:23 2021, MaxMem= 4294967296 cpu: 155.5 elap: 10.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.00D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -4.101713 -4.757240 -2.030140 + 2 6 0 -4.033989 -3.797497 -3.039044 + 3 6 0 -3.136953 -2.735953 -2.913453 + 4 6 0 -2.297799 -2.620645 -1.798758 + 5 6 0 -2.400353 -3.573779 -0.786255 + 6 6 0 -3.297020 -4.636629 -0.894670 + 7 1 0 -4.799205 -5.587933 -2.123057 + 8 1 0 -4.671394 -3.847628 -3.919279 + 9 1 0 -1.763984 -3.467511 0.084026 + 10 1 0 -3.363500 -5.374631 -0.098046 + 11 8 0 -3.101302 -1.777371 -3.896992 + 12 6 0 -2.976250 -0.458946 -3.338625 + 13 1 0 -3.820100 -0.294264 -2.656746 + 14 1 0 -3.066296 0.233869 -4.179099 + 15 17 0 -0.815850 2.214248 -3.841783 + 16 6 0 -0.670047 3.058733 0.347571 + 17 7 0 -1.840853 2.619224 -0.182069 + 18 1 0 -1.854697 2.381165 -1.167421 + 19 7 0 0.383854 3.005934 -0.501129 + 20 1 0 0.194566 2.623649 -1.421453 + 21 6 0 1.568523 3.859954 -0.471665 + 22 6 0 1.474680 4.843598 -1.655644 + 23 1 0 1.522472 4.415395 0.466521 + 24 6 0 4.115858 3.862319 -0.832914 + 25 6 0 2.735490 5.678364 -1.860499 + 26 1 0 1.277686 4.268223 -2.573834 + 27 1 0 0.595921 5.481146 -1.495111 + 28 6 0 3.945827 4.766418 -2.051254 + 29 1 0 4.958796 3.172907 -0.963849 + 30 1 0 4.360279 4.480803 0.040664 + 31 1 0 2.602156 6.343517 -2.723590 + 32 1 0 2.900255 6.325909 -0.985482 + 33 1 0 4.859558 5.355317 -2.203790 + 34 1 0 3.808626 4.155415 -2.957346 + 35 6 0 -3.077309 2.517166 0.564725 + 36 1 0 -2.976906 3.219150 1.391611 + 37 6 0 -3.209395 1.081809 1.094660 + 38 6 0 -4.290358 2.974615 -0.297142 + 39 6 0 -5.562564 2.879952 0.561088 + 40 1 0 -5.781853 1.845433 0.853677 + 41 1 0 -5.478928 3.485322 1.472883 + 42 1 0 -6.422128 3.253773 -0.008745 + 43 6 0 -4.453537 2.113331 -1.559441 + 44 1 0 -3.593253 2.202083 -2.238468 + 45 1 0 -4.583888 1.056294 -1.307688 + 46 1 0 -5.334690 2.448878 -2.121440 + 47 6 0 -4.050139 4.438488 -0.697944 + 48 1 0 -3.950748 5.079878 0.187310 + 49 1 0 -3.137047 4.545350 -1.295917 + 50 1 0 -4.891950 4.809044 -1.296753 + 51 8 0 -2.987856 0.140372 0.312027 + 52 6 0 -3.594636 -0.514040 2.939310 + 53 6 0 -3.738125 1.905489 3.422775 + 54 6 0 -3.967574 -0.252374 4.424865 + 55 6 0 -3.462365 1.155312 4.722730 + 56 1 0 -4.771257 2.277357 3.391100 + 57 1 0 -3.050373 2.741090 3.270884 + 58 1 0 -5.060618 -0.287548 4.528380 + 59 1 0 -3.542748 -1.021289 5.077271 + 60 1 0 -3.966968 1.618989 5.577042 + 61 1 0 -2.386785 1.147457 4.934326 + 62 7 0 -3.545479 0.874756 2.381362 + 63 6 0 -4.689277 -1.337621 2.253832 + 64 1 0 -4.404643 -1.612237 1.235681 + 65 1 0 -4.895571 -2.246898 2.829855 + 66 1 0 -5.613177 -0.747886 2.222325 + 67 6 0 -2.203649 -1.151676 2.837920 + 68 6 0 -2.059352 -2.518622 2.739346 + 69 6 0 -1.030184 -0.347146 2.895661 + 70 6 0 -0.780354 -3.132968 2.686994 + 71 1 0 -2.931403 -3.163768 2.676380 + 72 6 0 0.223306 -0.909050 2.873444 + 73 1 0 -1.112895 0.735628 2.928875 + 74 6 0 0.389868 -2.314971 2.766533 + 75 1 0 1.105014 -0.269893 2.912595 + 76 7 0 3.093857 2.228672 0.683613 + 77 6 0 3.440773 0.887729 0.682956 + 78 6 0 3.289663 2.761438 1.963349 + 79 6 0 3.844320 0.563814 1.981493 + 80 6 0 3.729189 1.744499 2.772008 + 81 1 0 3.973586 1.828307 3.824087 + 82 6 0 3.029681 4.179103 2.351598 + 83 1 0 3.395943 4.326411 3.373093 + 84 1 0 3.544039 4.903397 1.707516 + 85 1 0 1.957196 4.409930 2.338841 + 86 6 0 4.431026 -0.681079 2.481775 + 87 8 0 4.759197 -1.540470 1.491638 + 88 6 0 5.416296 -2.774613 1.848931 + 89 1 0 6.433666 -2.544025 2.189934 + 90 1 0 4.884182 -3.237881 2.688019 + 91 6 0 5.409894 -3.641646 0.610286 + 92 1 0 5.902774 -4.598814 0.821211 + 93 1 0 4.383950 -3.837949 0.278413 + 94 1 0 5.941918 -3.149060 -0.212494 + 95 8 0 4.710772 -0.888668 3.651474 + 96 6 0 3.326420 -0.034756 -0.464962 + 97 6 0 2.447296 -1.092163 -0.354109 + 98 6 0 4.173110 0.039346 -1.606316 + 99 6 0 2.392502 -2.116841 -1.323745 + 100 1 0 1.782636 -1.157038 0.497731 + 101 6 0 4.111008 -0.917772 -2.592799 + 102 1 0 4.894101 0.849282 -1.687745 + 103 6 0 1.536064 -3.239479 -1.168485 + 104 6 0 3.222825 -2.022493 -2.484415 + 105 1 0 4.759714 -0.846720 -3.464783 + 106 6 0 1.471091 -4.207937 -2.142385 + 107 1 0 0.928552 -3.309527 -0.270319 + 108 6 0 3.126376 -3.035426 -3.475698 + 109 6 0 2.264963 -4.098392 -3.311607 + 110 1 0 0.798345 -5.054815 -2.022594 + 111 1 0 3.746504 -2.960494 -4.368128 + 112 1 0 2.196632 -4.866191 -4.080337 + 113 6 0 2.860896 3.022831 -0.530059 + 114 1 0 2.727769 2.298092 -1.339400 + 115 16 0 -0.552718 3.657454 1.931015 + 116 6 0 -1.220365 -1.555195 -1.776196 + 117 1 0 -0.347601 -1.996953 -2.273206 + 118 8 0 -0.775542 -1.185271 -0.497700 + 119 6 0 -1.666099 -0.252664 -2.591509 + 120 1 0 -1.834586 0.496317 -1.821451 + 121 6 0 -0.491228 0.175823 -3.455180 + 122 6 0 -0.365996 -0.503607 -4.786174 + 123 1 0 0.419286 -0.034809 -5.386755 + 124 1 0 -0.061648 -1.543044 -4.587886 + 125 1 0 -1.302663 -0.524027 -5.348758 + 126 6 0 0.843358 0.426899 -2.766464 + 127 1 0 1.656409 -0.180193 -3.184233 + 128 1 0 0.975780 1.487695 -3.021909 + 129 1 0 0.786795 0.267764 -1.688746 + 130 1 0 -1.500170 -0.683322 -0.063193 + 131 6 0 1.666523 -2.932312 2.705313 + 132 6 0 1.785300 -4.293214 2.543581 + 133 1 0 2.549876 -2.307881 2.781595 + 134 1 0 2.769593 -4.753388 2.486863 + 135 6 0 -0.624562 -4.537229 2.529587 + 136 6 0 0.627864 -5.103313 2.449401 + 137 1 0 -1.515178 -5.160726 2.465427 + 138 1 0 0.732629 -6.178675 2.317904 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0381229 0.0345208 0.0303650 + Leave Link 202 at Thu Oct 7 13:11:23 2021, MaxMem= 4294967296 cpu: 6.0 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.1333709090 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027987086 Hartrees. + Nuclear repulsion after empirical dispersion term = 13263.7305722004 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7420 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.60D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 694 + GePol: Fraction of low-weight points (<1% of avg) = 9.35% + GePol: Cavity surface area = 903.904 Ang**2 + GePol: Cavity volume = 1287.417 Ang**3 + Leave Link 301 at Thu Oct 7 13:11:24 2021, MaxMem= 4294967296 cpu: 7.1 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.50D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1237 1225 1228 1237 1237 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 13:11:43 2021, MaxMem= 4294967296 cpu: 267.5 elap: 18.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 13:11:45 2021, MaxMem= 4294967296 cpu: 29.1 elap: 2.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999340 0.000957 0.015077 0.033027 Ang= 4.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09453025098 + Leave Link 401 at Thu Oct 7 13:12:09 2021, MaxMem= 4294967296 cpu: 354.4 elap: 24.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 165169200. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 4438. + Iteration 1 A*A^-1 deviation from orthogonality is 6.47D-15 for 4438 3524. + Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 4438. + Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 5800 4024. + E= -3705.06166686150 + DIIS: error= 4.87D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.06166686150 IErMin= 1 ErrMin= 4.87D-03 + ErrMax= 4.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-02 BMatP= 8.86D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.87D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.508 Goal= None Shift= 0.000 + GapD= 0.508 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=4.73D-04 MaxDP=3.47D-02 OVMax= 4.09D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.73D-04 CP: 9.98D-01 + E= -3705.20631965961 Delta-E= -0.144652798113 Rises=F Damp=F + DIIS: error= 6.92D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.20631965961 IErMin= 2 ErrMin= 6.92D-04 + ErrMax= 6.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 8.86D-02 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.92D-03 + Coeff-Com: -0.515D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.511D-01 0.105D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.88D-05 MaxDP=8.13D-03 DE=-1.45D-01 OVMax= 1.68D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.63D-05 CP: 9.97D-01 1.04D+00 + E= -3705.20607742457 Delta-E= 0.000242235041 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.20631965961 IErMin= 2 ErrMin= 6.92D-04 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-03 BMatP= 1.22D-03 + IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 + Coeff-Com: -0.416D-01 0.649D+00 0.393D+00 + Coeff-En: 0.000D+00 0.538D+00 0.462D+00 + Coeff: -0.991D-02 0.565D+00 0.445D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.86D-05 MaxDP=6.34D-03 DE= 2.42D-04 OVMax= 1.45D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.04D-05 CP: 9.97D-01 1.06D+00 4.25D-01 + E= -3705.20805579529 Delta-E= -0.001978370718 Rises=F Damp=F + DIIS: error= 3.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.20805579529 IErMin= 4 ErrMin= 3.55D-04 + ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 1.22D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 + Coeff-Com: -0.141D-01 0.182D+00 0.276D+00 0.556D+00 + Coeff-En: 0.000D+00 0.000D+00 0.113D+00 0.887D+00 + Coeff: -0.141D-01 0.182D+00 0.275D+00 0.557D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.82D-05 MaxDP=1.85D-03 DE=-1.98D-03 OVMax= 4.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.01D-05 CP: 9.97D-01 1.06D+00 5.63D-01 6.91D-01 + E= -3705.20830376916 Delta-E= -0.000247973876 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.20830376916 IErMin= 5 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 2.73D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: -0.227D-02 0.112D-01 0.112D+00 0.356D+00 0.523D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.227D-02 0.111D-01 0.112D+00 0.356D+00 0.524D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=9.68D-04 DE=-2.48D-04 OVMax= 1.09D-03 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.63D-06 CP: 9.97D-01 1.06D+00 5.59D-01 7.68D-01 6.57D-01 + E= -3705.20832420239 Delta-E= -0.000020433228 Rises=F Damp=F + DIIS: error= 4.68D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.20832420239 IErMin= 6 ErrMin= 4.68D-05 + ErrMax= 4.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.275D-03-0.151D-01 0.360D-01 0.153D+00 0.322D+00 0.504D+00 + Coeff: 0.275D-03-0.151D-01 0.360D-01 0.153D+00 0.322D+00 0.504D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=2.65D-04 DE=-2.04D-05 OVMax= 3.74D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.11D-06 CP: 9.97D-01 1.06D+00 5.63D-01 7.78D-01 6.87D-01 + CP: 5.61D-01 + E= -3705.20832655411 Delta-E= -0.000002351720 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.20832655411 IErMin= 7 ErrMin= 1.48D-05 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D-03-0.103D-01 0.975D-02 0.534D-01 0.137D+00 0.301D+00 + Coeff-Com: 0.509D+00 + Coeff: 0.397D-03-0.103D-01 0.975D-02 0.534D-01 0.137D+00 0.301D+00 + Coeff: 0.509D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.89D-07 MaxDP=6.76D-05 DE=-2.35D-06 OVMax= 1.38D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.63D-07 CP: 9.97D-01 1.06D+00 5.65D-01 7.78D-01 6.93D-01 + CP: 6.00D-01 6.33D-01 + E= -3705.20832680907 Delta-E= -0.000000254960 Rises=F Damp=F + DIIS: error= 3.09D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.20832680907 IErMin= 8 ErrMin= 3.09D-06 + ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-03-0.378D-02 0.135D-02 0.119D-01 0.373D-01 0.103D+00 + Coeff-Com: 0.256D+00 0.595D+00 + Coeff: 0.177D-03-0.378D-02 0.135D-02 0.119D-01 0.373D-01 0.103D+00 + Coeff: 0.256D+00 0.595D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.78D-07 MaxDP=2.28D-05 DE=-2.55D-07 OVMax= 3.39D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.37D-07 CP: 9.97D-01 1.06D+00 5.65D-01 7.79D-01 6.94D-01 + CP: 6.08D-01 6.90D-01 7.71D-01 + E= -3705.20832682356 Delta-E= -0.000000014494 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.20832682356 IErMin= 9 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 1.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-04-0.412D-03-0.847D-03-0.212D-02-0.165D-02 0.809D-02 + Coeff-Com: 0.604D-01 0.345D+00 0.591D+00 + Coeff: 0.339D-04-0.412D-03-0.847D-03-0.212D-02-0.165D-02 0.809D-02 + Coeff: 0.604D-01 0.345D+00 0.591D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=7.48D-08 MaxDP=9.28D-06 DE=-1.45D-08 OVMax= 1.49D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.04D-08 CP: 9.97D-01 1.06D+00 5.65D-01 7.79D-01 6.95D-01 + CP: 6.11D-01 6.95D-01 8.53D-01 6.89D-01 + E= -3705.20832682619 Delta-E= -0.000000002630 Rises=F Damp=F + DIIS: error= 3.30D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.20832682619 IErMin=10 ErrMin= 3.30D-07 + ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 3.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.527D-06 0.180D-03-0.578D-03-0.230D-02-0.471D-02-0.658D-02 + Coeff-Com: 0.484D-02 0.117D+00 0.317D+00 0.576D+00 + Coeff: -0.527D-06 0.180D-03-0.578D-03-0.230D-02-0.471D-02-0.658D-02 + Coeff: 0.484D-02 0.117D+00 0.317D+00 0.576D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.43D-08 MaxDP=2.75D-06 DE=-2.63D-09 OVMax= 6.11D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 9.97D-01 1.06D+00 5.65D-01 7.79D-01 6.95D-01 + CP: 6.12D-01 7.00D-01 8.64D-01 7.49D-01 6.84D-01 + E= -3705.20832682704 Delta-E= -0.000000000848 Rises=F Damp=F + DIIS: error= 8.05D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.20832682704 IErMin=11 ErrMin= 8.05D-08 + ErrMax= 8.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 3.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-05 0.148D-03-0.252D-03-0.112D-02-0.256D-02-0.467D-02 + Coeff-Com: -0.329D-02 0.318D-01 0.122D+00 0.327D+00 0.531D+00 + Coeff: -0.370D-05 0.148D-03-0.252D-03-0.112D-02-0.256D-02-0.467D-02 + Coeff: -0.329D-02 0.318D-01 0.122D+00 0.327D+00 0.531D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=7.42D-09 MaxDP=8.74D-07 DE=-8.48D-10 OVMax= 1.39D-06 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.20832683 A.U. after 11 cycles + NFock= 11 Conv=0.74D-08 -V/T= 2.0042 + KE= 3.689867682667D+03 PE=-3.518876798951D+04 EE= 1.452996140782D+04 + Leave Link 502 at Thu Oct 7 13:38:35 2021, MaxMem= 4294967296 cpu: 24136.1 elap: 1585.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 246 + Leave Link 701 at Thu Oct 7 13:39:01 2021, MaxMem= 4294967296 cpu: 405.9 elap: 26.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 13:39:01 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 13:43:11 2021, MaxMem= 4294967296 cpu: 3793.8 elap: 249.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.74886021D+00 5.78558039D-01-1.51193613D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000159189 0.000229776 0.000016772 + 2 6 -0.000244601 0.000127974 0.000011107 + 3 6 0.000476135 -0.000192099 0.000839482 + 4 6 -0.001161858 0.000575002 -0.001309767 + 5 6 -0.000001413 -0.001004423 -0.000285381 + 6 6 -0.000251867 -0.000078239 -0.000465593 + 7 1 -0.000079449 0.000028018 0.000007651 + 8 1 -0.000086474 0.000111307 0.000011213 + 9 1 -0.001387229 -0.000033282 -0.001960425 + 10 1 -0.000140928 -0.000076667 -0.000435594 + 11 8 -0.000071549 -0.000257126 0.000090197 + 12 6 0.000897653 0.001328422 0.001419226 + 13 1 -0.001607415 -0.001210881 0.000707860 + 14 1 0.000887671 0.000449649 -0.000053346 + 15 17 0.026047933 -0.005395193 0.009950859 + 16 6 0.000935513 0.003980220 0.002270920 + 17 7 -0.004679633 0.000413323 -0.002944356 + 18 1 -0.000178590 -0.000406852 0.000178783 + 19 7 -0.002053974 -0.002778863 0.001035662 + 20 1 0.002569158 -0.000410023 0.001706522 + 21 6 0.001840955 0.002501549 -0.001576852 + 22 6 0.000777245 -0.001082865 -0.000035290 + 23 1 -0.000210532 0.000031709 0.002190581 + 24 6 -0.000619212 -0.000184642 0.000763673 + 25 6 -0.000074840 0.000004102 -0.000583179 + 26 1 -0.000025129 0.000063426 -0.000069760 + 27 1 0.000110955 -0.000063533 -0.000076488 + 28 6 -0.000066855 -0.000043559 -0.000207018 + 29 1 -0.000279541 -0.000314012 0.000200560 + 30 1 -0.000005580 -0.000702342 0.001866117 + 31 1 0.000015241 -0.000200353 0.000065379 + 32 1 0.000020180 0.000306515 0.000098467 + 33 1 -0.000080643 -0.000080912 -0.000003764 + 34 1 0.000093730 0.000018544 -0.000031703 + 35 6 0.001447443 -0.000750109 -0.000556992 + 36 1 0.000904940 0.000140613 -0.000836321 + 37 6 0.000192639 0.000331733 0.001087721 + 38 6 0.000288983 -0.000366222 0.000258795 + 39 6 -0.000079910 -0.000070112 0.001306768 + 40 1 -0.000081517 -0.000170597 -0.000009694 + 41 1 -0.000374705 0.000048878 0.000413236 + 42 1 0.000317468 -0.000064439 0.000026341 + 43 6 0.001196572 0.001112872 -0.000621871 + 44 1 0.001089142 0.000394127 -0.000875514 + 45 1 0.000372727 0.001034355 -0.000228908 + 46 1 -0.000036752 0.000025502 0.000232835 + 47 6 0.000349316 0.000371063 0.000097692 + 48 1 -0.000060188 -0.000001524 -0.000033419 + 49 1 0.000439864 0.000218796 -0.000095213 + 50 1 0.000119276 0.000007988 -0.000061738 + 51 8 0.000620364 0.000676781 -0.001988937 + 52 6 -0.001051399 -0.000097825 0.000551252 + 53 6 -0.000271047 0.000217397 0.000462503 + 54 6 -0.000038000 -0.000037028 0.000572035 + 55 6 -0.000423065 0.000080457 -0.000007287 + 56 1 -0.000399650 0.000033948 0.000040596 + 57 1 -0.000009373 0.000389228 0.000498151 + 58 1 0.000013843 -0.000056270 0.000059934 + 59 1 -0.000002059 0.000016515 0.000110807 + 60 1 0.000055339 0.000052881 0.000010616 + 61 1 -0.000197661 0.000084764 0.000068832 + 62 7 -0.001205096 0.000212918 0.001095057 + 63 6 0.000001301 0.000147931 0.000538570 + 64 1 0.000073358 -0.000116554 0.000200664 + 65 1 -0.000024759 0.000012836 0.000078732 + 66 1 0.000018750 -0.000038374 0.000099901 + 67 6 -0.000138099 -0.000191294 -0.000028066 + 68 6 -0.000560463 -0.000265932 0.000272168 + 69 6 0.000422744 -0.000113467 -0.000125976 + 70 6 0.000158216 0.000107414 0.000571142 + 71 1 0.000133062 -0.000301217 -0.000085034 + 72 6 -0.000298802 -0.000196715 0.000314619 + 73 1 -0.000072990 0.000314620 -0.000250628 + 74 6 -0.000026776 0.000055174 0.000373105 + 75 1 0.000025857 -0.000035680 0.000276325 + 76 7 -0.001332067 -0.001053856 -0.000170142 + 77 6 -0.000795569 0.001361866 -0.001216900 + 78 6 0.001240172 0.000369814 -0.000411168 + 79 6 0.003323446 -0.000525048 0.000388706 + 80 6 -0.000228474 -0.000762919 -0.000580587 + 81 1 -0.000108856 -0.000106754 0.000022337 + 82 6 -0.001072151 0.000893239 -0.001433651 + 83 1 0.000064590 0.000075970 -0.000127474 + 84 1 0.000428133 -0.000423780 -0.001671641 + 85 1 -0.000974382 -0.000248656 -0.001343048 + 86 6 -0.011868038 0.004420468 0.002282100 + 87 8 0.003520859 -0.000749331 0.000607626 + 88 6 0.001176472 0.000350173 -0.000167768 + 89 1 -0.000039081 0.000187193 -0.000044427 + 90 1 0.000313254 -0.000072715 0.000160755 + 91 6 -0.000117964 -0.000238742 -0.000251998 + 92 1 0.000024795 -0.000023070 0.000119336 + 93 1 0.000532803 -0.000009362 -0.000074799 + 94 1 -0.000080331 0.000083564 -0.000080916 + 95 8 0.004378741 -0.001812590 -0.001359554 + 96 6 -0.000142798 0.000657542 -0.000505893 + 97 6 -0.001257853 -0.001273430 -0.001273416 + 98 6 0.000739715 0.000664848 -0.000421951 + 99 6 -0.000858996 -0.001893933 -0.000762644 + 100 1 0.000839460 -0.000294272 -0.001215605 + 101 6 -0.000215509 -0.000227227 -0.000411571 + 102 1 -0.000062478 0.000713188 -0.000157001 + 103 6 0.000423327 0.000203564 -0.000208124 + 104 6 -0.001022941 -0.001170366 -0.000223764 + 105 1 0.000003084 0.000036887 -0.000034427 + 106 6 -0.000258951 -0.000040099 0.000718813 + 107 1 0.000266386 0.000242425 -0.000170934 + 108 6 -0.000045700 -0.000142878 -0.000107058 + 109 6 -0.000068076 0.000120193 0.000103629 + 110 1 -0.000147297 -0.000277921 -0.000036066 + 111 1 -0.000004209 -0.000049170 -0.000014463 + 112 1 -0.000071600 -0.000022775 0.000048695 + 113 6 -0.000453981 -0.001325307 0.000321265 + 114 1 -0.000682244 -0.000772354 0.000584467 + 115 16 0.000591766 -0.000319469 -0.002121062 + 116 6 0.006276361 0.013800438 0.006944232 + 117 1 0.000051530 0.000370893 -0.000302954 + 118 8 -0.001621015 -0.003922503 -0.001321534 + 119 6 -0.009482651 -0.009932302 -0.002193524 + 120 1 0.000404048 0.000398880 -0.001308538 + 121 6 -0.000097381 0.013671987 0.001062914 + 122 6 0.000146015 0.001717344 0.002535534 + 123 1 -0.000162004 -0.000395518 0.000387197 + 124 1 0.000608305 0.000252837 0.000137220 + 125 1 -0.000608354 -0.000197011 0.000484994 + 126 6 0.001099238 0.002025937 0.001428758 + 127 1 0.004566076 0.001550257 -0.000877074 + 128 1 -0.023828911 -0.014064476 -0.012414280 + 129 1 0.000437171 0.002008626 0.000517244 + 130 1 0.001358745 -0.003042631 -0.001389333 + 131 6 0.000340730 0.000376183 0.000175592 + 132 6 0.000188306 -0.000252531 0.000062303 + 133 1 -0.000406249 -0.000067685 -0.000422853 + 134 1 -0.000190918 0.000062993 0.000131331 + 135 6 0.000310508 0.000370388 0.000309716 + 136 6 -0.000057163 0.000061117 -0.000034369 + 137 1 0.000293278 -0.000143955 0.000159680 + 138 1 0.000003736 -0.000063274 -0.000037246 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026047933 RMS 0.002638612 + Leave Link 716 at Thu Oct 7 13:43:11 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.043287323 RMS 0.004046687 + Search for a local minimum. + Step number 31 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .39435D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 29 31 30 + DE= 2.90D-03 DEPred=-3.49D-03 R=-8.31D-01 + Trust test=-8.31D-01 RLast= 5.10D-01 DXMaxT set to 2.12D-01 + ITU= -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 + ITU= -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00223 0.00245 0.00257 0.00270 0.00274 + Eigenvalues --- 0.00339 0.00390 0.00424 0.00449 0.00503 + Eigenvalues --- 0.00534 0.00604 0.00632 0.00688 0.00821 + Eigenvalues --- 0.00856 0.00982 0.01014 0.01029 0.01129 + Eigenvalues --- 0.01215 0.01264 0.01317 0.01384 0.01394 + Eigenvalues --- 0.01418 0.01480 0.01506 0.01545 0.01596 + Eigenvalues --- 0.01692 0.01705 0.01753 0.01767 0.01778 + Eigenvalues --- 0.01790 0.01792 0.01793 0.01815 0.01823 + Eigenvalues --- 0.01838 0.01859 0.01920 0.01968 0.01979 + Eigenvalues --- 0.01991 0.01999 0.02001 0.02010 0.02012 + Eigenvalues --- 0.02022 0.02054 0.02056 0.02077 0.02089 + Eigenvalues --- 0.02102 0.02108 0.02117 0.02124 0.02134 + Eigenvalues --- 0.02134 0.02137 0.02148 0.02149 0.02154 + Eigenvalues --- 0.02154 0.02164 0.02171 0.02175 0.02177 + Eigenvalues --- 0.02182 0.02191 0.02213 0.02225 0.02248 + Eigenvalues --- 0.02262 0.02276 0.02297 0.02511 0.02657 + Eigenvalues --- 0.02742 0.02810 0.03014 0.03131 0.03539 + Eigenvalues --- 0.03611 0.03723 0.03753 0.03921 0.04151 + Eigenvalues --- 0.04182 0.04232 0.04270 0.04516 0.04587 + Eigenvalues --- 0.04600 0.04700 0.04742 0.04773 0.04872 + Eigenvalues --- 0.05003 0.05053 0.05067 0.05120 0.05155 + Eigenvalues --- 0.05267 0.05302 0.05324 0.05393 0.05404 + Eigenvalues --- 0.05408 0.05484 0.05488 0.05531 0.05538 + Eigenvalues --- 0.05585 0.05605 0.05650 0.05661 0.05684 + Eigenvalues --- 0.05711 0.05743 0.05763 0.05792 0.05803 + Eigenvalues --- 0.05811 0.05916 0.06088 0.06332 0.06343 + Eigenvalues --- 0.06389 0.06520 0.06779 0.06869 0.06923 + Eigenvalues --- 0.07048 0.07080 0.07130 0.07553 0.07628 + Eigenvalues --- 0.07655 0.07920 0.07943 0.07971 0.08070 + Eigenvalues --- 0.08290 0.08386 0.08459 0.08495 0.08727 + Eigenvalues --- 0.09151 0.09321 0.09545 0.10502 0.10865 + Eigenvalues --- 0.11072 0.11212 0.11287 0.11549 0.11736 + Eigenvalues --- 0.12008 0.12133 0.12950 0.13536 0.13690 + Eigenvalues --- 0.14328 0.14676 0.15129 0.15560 0.15662 + Eigenvalues --- 0.15847 0.15918 0.15955 0.15963 0.15975 + Eigenvalues --- 0.15989 0.15991 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.15998 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 + Eigenvalues --- 0.16008 0.16014 0.16026 0.16040 0.16060 + Eigenvalues --- 0.16171 0.16499 0.16538 0.17016 0.17915 + Eigenvalues --- 0.18152 0.18766 0.19363 0.19771 0.20182 + Eigenvalues --- 0.20454 0.21426 0.21617 0.21920 0.21987 + Eigenvalues --- 0.21998 0.22003 0.22154 0.22297 0.22355 + Eigenvalues --- 0.22633 0.22684 0.22708 0.23057 0.23313 + Eigenvalues --- 0.23478 0.23565 0.23696 0.23802 0.24338 + Eigenvalues --- 0.24375 0.24409 0.24529 0.24729 0.24748 + Eigenvalues --- 0.24826 0.24872 0.24907 0.24960 0.25130 + Eigenvalues --- 0.25395 0.25585 0.26075 0.26499 0.26788 + Eigenvalues --- 0.27300 0.27514 0.27804 0.28360 0.28516 + Eigenvalues --- 0.28548 0.28656 0.28816 0.29051 0.29176 + Eigenvalues --- 0.29221 0.29433 0.29451 0.29499 0.29671 + Eigenvalues --- 0.30086 0.30764 0.31127 0.31443 0.32470 + Eigenvalues --- 0.33142 0.33477 0.33521 0.33528 0.33600 + Eigenvalues --- 0.33663 0.33699 0.33744 0.33859 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33912 0.33926 + Eigenvalues --- 0.33929 0.33948 0.33949 0.33955 0.34008 + Eigenvalues --- 0.34008 0.34012 0.34021 0.34032 0.34055 + Eigenvalues --- 0.34070 0.34106 0.34117 0.34122 0.34129 + Eigenvalues --- 0.34140 0.34151 0.34168 0.34204 0.34209 + Eigenvalues --- 0.34219 0.34240 0.34277 0.34342 0.34346 + Eigenvalues --- 0.34378 0.34403 0.34469 0.34561 0.34600 + Eigenvalues --- 0.34650 0.34673 0.34736 0.34867 0.34886 + Eigenvalues --- 0.34895 0.34900 0.34927 0.34978 0.34983 + Eigenvalues --- 0.34989 0.35008 0.35015 0.35025 0.35060 + Eigenvalues --- 0.35094 0.35118 0.35152 0.35164 0.35203 + Eigenvalues --- 0.35313 0.35463 0.35524 0.35590 0.35606 + Eigenvalues --- 0.35831 0.36271 0.36422 0.36486 0.36693 + Eigenvalues --- 0.36821 0.37117 0.37226 0.38536 0.39038 + Eigenvalues --- 0.39376 0.39500 0.39820 0.40123 0.40308 + Eigenvalues --- 0.40413 0.40876 0.40958 0.41765 0.41849 + Eigenvalues --- 0.42011 0.42193 0.42539 0.42553 0.42738 + Eigenvalues --- 0.42775 0.42880 0.43168 0.43802 0.44691 + Eigenvalues --- 0.45218 0.45591 0.46490 0.46937 0.47304 + Eigenvalues --- 0.47501 0.47665 0.47849 0.47979 0.48215 + Eigenvalues --- 0.49030 0.49092 0.49154 0.49568 0.49692 + Eigenvalues --- 0.50783 0.52628 0.53553 0.54380 0.55555 + Eigenvalues --- 0.58362 0.61945 0.74773 0.85752 0.95232 + Eigenvalues --- 1.91291 2.63804 4.76569 9.96698 23.57697 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.06596670D-03 EMin= 2.22951453D-03 + Quartic linear search produced a step of -0.64678. + Iteration 1 RMS(Cart)= 0.13558289 RMS(Int)= 0.00294186 + Iteration 2 RMS(Cart)= 0.01124872 RMS(Int)= 0.00005214 + Iteration 3 RMS(Cart)= 0.00005996 RMS(Int)= 0.00004911 + Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004911 + Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000173 + Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000188 + Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000202 + ITry= 1 IFail=0 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63451 -0.00037 0.00154 -0.00209 -0.00053 2.63398 + R2 2.63979 0.00109 0.00087 0.00008 0.00096 2.64075 + R3 2.05727 -0.00007 -0.00013 0.00001 -0.00013 2.05714 + R4 2.63705 -0.00087 -0.00083 0.00006 -0.00078 2.63627 + R5 2.05591 -0.00004 -0.00014 0.00008 -0.00006 2.05584 + R6 2.64563 0.00031 -0.00037 0.00197 0.00172 2.64734 + R7 2.59623 -0.00183 0.00252 -0.00277 -0.00011 2.59611 + R8 2.63489 0.00190 0.00150 0.00005 0.00154 2.63643 + R9 2.86377 -0.00115 -0.00664 0.00449 -0.00217 2.86159 + R10 2.63576 -0.00017 -0.00060 -0.00016 -0.00076 2.63500 + R11 2.04724 0.00239 0.00269 -0.00114 0.00156 2.04879 + R12 2.05596 0.00036 0.00039 -0.00015 0.00025 2.05621 + R13 2.71599 -0.00294 0.00075 -0.00095 -0.00022 2.71577 + R14 2.07368 -0.00186 -0.00032 0.00019 -0.00013 2.07355 + R15 2.06534 0.00031 -0.00019 0.00057 0.00038 2.06572 + R16 2.87663 0.00203 0.00159 0.00118 0.00269 2.87932 + R17 5.46773 -0.00677 -0.01733 0.01125 -0.00613 5.46160 + R18 3.96843 -0.00709 0.00000 0.00000 0.00000 3.96843 + R19 5.03671 0.00339 0.01886 -0.00901 0.00988 5.04659 + R20 3.96843 0.02089 0.00000 0.00000 -0.00001 3.96842 + R21 2.56646 0.00166 -0.00063 -0.00200 -0.00263 2.56383 + R22 2.55902 -0.00002 0.00142 -0.00021 0.00121 2.56023 + R23 3.20671 0.00185 0.00271 -0.00096 0.00175 3.20846 + R24 1.91580 0.00027 0.00025 0.00126 0.00152 1.91731 + R25 2.73648 0.00178 0.00609 -0.00629 -0.00020 2.73628 + R26 1.91690 0.00215 0.00141 0.00037 0.00177 1.91867 + R27 2.76033 0.00115 0.00084 0.00001 0.00085 2.76118 + R28 2.91420 -0.00192 -0.00247 0.00212 -0.00036 2.91384 + R29 2.06216 -0.00189 -0.00124 -0.00080 -0.00205 2.06012 + R30 2.91190 0.00520 0.00814 -0.00449 0.00364 2.91554 + R31 2.88358 0.00047 -0.00025 0.00013 -0.00013 2.88345 + R32 2.08122 -0.00010 0.00050 -0.00091 -0.00041 2.08081 + R33 2.07393 0.00006 0.00004 -0.00002 0.00002 2.07395 + R34 2.88495 0.00062 -0.00142 0.00052 -0.00089 2.88406 + R35 2.07266 0.00043 0.00058 -0.00005 0.00054 2.07319 + R36 2.07475 -0.00189 -0.00222 -0.00004 -0.00226 2.07249 + R37 2.91005 0.00012 0.00019 0.00062 0.00081 2.91086 + R38 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0.00592 -0.00709 -0.00116 3.10917 + D334 -0.02069 0.00022 0.00236 -0.00318 -0.00082 -0.02150 + D335 -0.03578 0.00013 0.00352 -0.00337 0.00015 -0.03563 + D336 3.11639 0.00006 -0.00005 0.00054 0.00050 3.11689 + D337 0.03912 -0.00025 -0.00297 0.00267 -0.00030 0.03882 + D338 -3.10434 -0.00021 -0.00458 0.00617 0.00158 -3.10276 + D339 -3.09807 -0.00010 -0.00064 -0.00096 -0.00159 -3.09965 + D340 0.04166 -0.00006 -0.00225 0.00254 0.00030 0.04195 + D341 0.00031 0.00049 0.00155 0.00366 0.00521 0.00552 + D342 -3.13933 0.00045 0.00323 0.00002 0.00324 -3.13609 + D343 3.12310 -0.00010 0.00301 -0.00389 -0.00088 3.12222 + D344 -0.01654 -0.00013 0.00469 -0.00754 -0.00285 -0.01938 + D345 0.00503 -0.00008 -0.00227 0.00190 -0.00036 0.00467 + D346 -3.12195 -0.00018 -0.00544 0.00659 0.00115 -3.12079 + D347 3.13580 -0.00002 0.00139 -0.00211 -0.00072 3.13508 + D348 0.00882 -0.00012 -0.00179 0.00258 0.00079 0.00961 + D349 -0.01756 -0.00002 -0.00022 -0.00031 -0.00054 -0.01810 + D350 3.12661 0.00003 0.00086 -0.00105 -0.00019 3.12641 + D351 3.12208 0.00002 -0.00190 0.00335 0.00143 3.12351 + D352 -0.01694 0.00007 -0.00082 0.00260 0.00178 -0.01516 + D353 0.01988 0.00000 -0.00021 0.00036 0.00016 0.02004 + D354 -3.13014 -0.00003 -0.00082 0.00140 0.00059 -3.12956 + D355 -3.13631 0.00010 0.00296 -0.00432 -0.00136 -3.13766 + D356 -0.00315 0.00007 0.00236 -0.00328 -0.00093 -0.00407 + D357 -0.01321 0.00005 0.00145 -0.00114 0.00030 -0.01290 + D358 3.13686 0.00008 0.00205 -0.00219 -0.00013 3.13673 + D359 3.12578 0.00000 0.00035 -0.00039 -0.00005 3.12573 + D360 -0.00735 0.00003 0.00095 -0.00143 -0.00048 -0.00783 + D361 -1.23118 -0.01382 0.03767 -0.03769 -0.00002 -1.23120 + D362 3.01940 -0.00684 0.04789 -0.03746 0.01039 3.02980 + D363 0.98125 -0.01377 0.04626 -0.04032 0.00596 0.98722 + D364 -0.12810 -0.00036 -0.01223 0.05456 0.04237 -0.08573 + D365 -2.87016 -0.00043 -0.02710 0.08332 0.05644 -2.81373 + D366 1.90443 -0.00161 -0.01800 0.05636 0.03836 1.94279 + D367 -2.35813 0.00002 -0.01899 0.06209 0.04309 -2.31504 + D368 1.90399 -0.00104 -0.01331 0.05674 0.04339 1.94738 + D369 -0.83808 -0.00111 -0.02818 0.08549 0.05745 -0.78062 + D370 -2.34667 -0.00230 -0.01908 0.05854 0.03938 -2.30729 + D371 -0.32604 -0.00067 -0.02007 0.06426 0.04410 -0.28194 + D372 -2.37540 0.00338 -0.00585 0.05365 0.04786 -2.32755 + D373 1.16571 0.00331 -0.02072 0.08241 0.06192 1.22764 + D374 -0.34288 0.00213 -0.01162 0.05546 0.04385 -0.29903 + D375 1.67775 0.00376 -0.01261 0.06118 0.04857 1.72632 + D376 -0.71693 -0.00193 -0.00051 -0.00220 -0.00261 -0.71954 + D377 3.12060 -0.00162 -0.01003 -0.00247 -0.01242 3.10818 + D378 1.48433 -0.00054 0.00723 -0.01227 -0.00498 1.47935 + D379 -0.96132 -0.00023 -0.00229 -0.01253 -0.01480 -0.97611 + D380 -2.83747 0.00092 0.00693 -0.00587 0.00108 -2.83638 + D381 1.00007 0.00122 -0.00259 -0.00614 -0.00873 0.99134 + D382 0.96751 0.00238 -0.04006 0.09260 0.05251 1.02002 + D383 3.01113 0.00238 -0.04374 0.09715 0.05338 3.06451 + D384 -1.19485 0.00219 -0.04341 0.09459 0.05115 -1.14370 + D385 3.00489 0.00003 -0.05162 0.09728 0.04571 3.05060 + D386 -1.23468 0.00003 -0.05530 0.10183 0.04658 -1.18810 + D387 0.84252 -0.00016 -0.05497 0.09927 0.04435 0.88687 + D388 -0.80471 -0.00163 -0.04840 0.09744 0.04901 -0.75570 + D389 1.23891 -0.00163 -0.05209 0.10199 0.04988 1.28879 + D390 -2.96707 -0.00183 -0.05175 0.09942 0.04765 -2.91943 + D391 2.15938 -0.00109 0.00970 -0.01683 -0.00703 2.15235 + D392 -2.07637 -0.00212 0.01178 -0.01504 -0.00319 -2.07956 + D393 -0.00733 -0.00165 0.01089 -0.01369 -0.00274 -0.01007 + D394 -0.30242 -0.00138 -0.00233 -0.01471 -0.01701 -0.31942 + D395 1.74502 -0.00241 -0.00026 -0.01292 -0.01316 1.73185 + D396 -2.46913 -0.00194 -0.00114 -0.01158 -0.01272 -2.48184 + D397 3.12955 -0.00009 -0.00257 0.00422 0.00166 3.13121 + D398 -0.01160 -0.00005 -0.00167 0.00368 0.00201 -0.00959 + D399 -0.00435 -0.00014 -0.00053 -0.00251 -0.00304 -0.00739 + D400 3.13769 -0.00010 0.00036 -0.00305 -0.00269 3.13500 + D401 -0.00907 -0.00004 -0.00001 -0.00332 -0.00333 -0.01240 + D402 3.13773 -0.00002 0.00035 -0.00121 -0.00086 3.13687 + D403 3.13296 0.00000 0.00088 -0.00386 -0.00298 3.12998 + D404 -0.00342 0.00002 0.00124 -0.00175 -0.00051 -0.00393 + D405 0.01701 -0.00001 0.00060 -0.00009 0.00050 0.01751 + D406 -3.12982 -0.00003 0.00023 -0.00221 -0.00198 -3.13180 + D407 -3.13280 -0.00003 -0.00044 0.00508 0.00464 -3.12817 + D408 0.00356 -0.00005 -0.00081 0.00296 0.00215 0.00571 + Item Value Threshold Converged? + Maximum Force 0.043287 0.000450 NO + RMS Force 0.003944 0.000300 NO + Maximum Displacement 1.039976 0.001800 NO + RMS Displacement 0.143623 0.001200 NO + Predicted change in Energy=-2.843568D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 13:43:19 2021, MaxMem= 4294967296 cpu: 110.2 elap: 8.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.60D-01 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.180916 -5.399767 -1.835244 + 2 6 0 -3.397335 -4.463937 -2.845285 + 3 6 0 -2.750756 -3.229369 -2.782376 + 4 6 0 -1.879975 -2.917357 -1.730259 + 5 6 0 -1.701165 -3.853906 -0.711773 + 6 6 0 -2.347331 -5.088676 -0.757678 + 7 1 0 -3.683218 -6.364532 -1.879471 + 8 1 0 -4.069218 -4.665366 -3.676873 + 9 1 0 -1.046131 -3.597350 0.113177 + 10 1 0 -2.195002 -5.810533 0.042121 + 11 8 0 -3.004451 -2.298869 -3.760714 + 12 6 0 -3.117300 -0.976598 -3.209188 + 13 1 0 -3.905840 -0.988319 -2.446249 + 14 1 0 -3.436771 -0.330779 -4.031257 + 15 17 0 -1.597195 2.029229 -3.991233 + 16 6 0 -0.995405 3.063260 0.333986 + 17 7 0 -2.125316 2.496178 -0.158368 + 18 1 0 -2.138056 2.219794 -1.134513 + 19 7 0 0.051680 3.073234 -0.525688 + 20 1 0 -0.117560 2.645186 -1.430677 + 21 6 0 1.155108 4.031036 -0.531615 + 22 6 0 0.956678 4.972603 -1.736459 + 23 1 0 1.071790 4.604683 0.391668 + 24 6 0 3.688219 4.241183 -0.951326 + 25 6 0 2.136570 5.906127 -1.990660 + 26 1 0 0.793438 4.359425 -2.636360 + 27 1 0 0.028879 5.535713 -1.573445 + 28 6 0 3.414400 5.092490 -2.188066 + 29 1 0 4.583765 3.621792 -1.085302 + 30 1 0 3.900550 4.903794 -0.103599 + 31 1 0 1.928846 6.532489 -2.867942 + 32 1 0 2.264163 6.590315 -1.137542 + 33 1 0 4.272315 5.750023 -2.379504 + 34 1 0 3.306968 4.446800 -3.073904 + 35 6 0 -3.309971 2.245623 0.635642 + 36 1 0 -3.252604 2.951430 1.463818 + 37 6 0 -3.244874 0.806700 1.166727 + 38 6 0 -4.613099 2.566292 -0.157994 + 39 6 0 -5.815185 2.335946 0.771881 + 40 1 0 -5.901412 1.284808 1.074714 + 41 1 0 -5.745569 2.951150 1.678215 + 42 1 0 -6.742674 2.609882 0.253970 + 43 6 0 -4.763784 1.694444 -1.413850 + 44 1 0 -3.951886 1.859726 -2.135352 + 45 1 0 -4.787198 0.630413 -1.160936 + 46 1 0 -5.699323 1.950486 -1.927936 + 47 6 0 -4.557902 4.048156 -0.561241 + 48 1 0 -4.472250 4.695560 0.321156 + 49 1 0 -3.701725 4.253965 -1.214512 + 50 1 0 -5.471255 4.326013 -1.102712 + 51 8 0 -2.968548 -0.124627 0.388824 + 52 6 0 -3.367205 -0.795547 3.040976 + 53 6 0 -3.692872 1.608665 3.518216 + 54 6 0 -3.691536 -0.551596 4.540416 + 55 6 0 -3.289020 0.895651 4.805639 + 56 1 0 -4.753085 1.894412 3.539656 + 57 1 0 -3.085438 2.496421 3.323316 + 58 1 0 -4.772373 -0.673700 4.694508 + 59 1 0 -3.176461 -1.277818 5.176442 + 60 1 0 -3.786686 1.323521 5.682418 + 61 1 0 -2.207087 0.978666 4.961826 + 62 7 0 -3.471661 0.586153 2.474273 + 63 6 0 -4.415959 -1.720994 2.415060 + 64 1 0 -4.152898 -1.988749 1.389373 + 65 1 0 -4.518686 -2.634271 3.012229 + 66 1 0 -5.387525 -1.212671 2.415958 + 67 6 0 -1.934531 -1.318344 2.884904 + 68 6 0 -1.687524 -2.671717 2.806693 + 69 6 0 -0.826448 -0.423940 2.885121 + 70 6 0 -0.367331 -3.186756 2.729581 + 71 1 0 -2.508308 -3.383862 2.788492 + 72 6 0 0.465816 -0.888474 2.835424 + 73 1 0 -0.992058 0.649891 2.901656 + 74 6 0 0.738035 -2.279750 2.759103 + 75 1 0 1.296000 -0.182636 2.833858 + 76 7 0 2.849639 2.564028 0.633800 + 77 6 0 3.317375 1.261168 0.622717 + 78 6 0 3.044553 3.116870 1.908361 + 79 6 0 3.805285 0.980651 1.900385 + 80 6 0 3.607581 2.145130 2.697189 + 81 1 0 3.886156 2.253110 3.738486 + 82 6 0 2.682697 4.505590 2.321790 + 83 1 0 3.080869 4.674824 3.327862 + 84 1 0 3.104586 5.277275 1.667051 + 85 1 0 1.595752 4.645012 2.362317 + 86 6 0 4.522308 -0.204766 2.372599 + 87 8 0 4.836741 -1.059005 1.374128 + 88 6 0 5.545147 -2.269567 1.712175 + 89 1 0 6.566176 -2.004813 2.015477 + 90 1 0 5.057877 -2.744663 2.571661 + 91 6 0 5.523414 -3.142800 0.478069 + 92 1 0 6.053036 -4.083065 0.675667 + 93 1 0 4.493500 -3.372738 0.181842 + 94 1 0 6.011741 -2.637974 -0.364203 + 95 8 0 4.831871 -0.405759 3.536134 + 96 6 0 3.250878 0.335589 -0.525826 + 97 6 0 2.552089 -0.844635 -0.369994 + 98 6 0 4.001600 0.537741 -1.717522 + 99 6 0 2.601143 -1.869139 -1.341434 + 100 1 0 1.963035 -1.012588 0.523308 + 101 6 0 4.026898 -0.418179 -2.706417 + 102 1 0 4.584786 1.448293 -1.835177 + 103 6 0 1.943534 -3.112365 -1.142817 + 104 6 0 3.333577 -1.649066 -2.550542 + 105 1 0 4.602338 -0.248557 -3.615442 + 106 6 0 1.972284 -4.081852 -2.117555 + 107 1 0 1.410653 -3.274497 -0.210323 + 108 6 0 3.336828 -2.667170 -3.541239 + 109 6 0 2.665461 -3.852049 -3.332303 + 110 1 0 1.448873 -5.023291 -1.963084 + 111 1 0 3.881407 -2.497907 -4.469337 + 112 1 0 2.671503 -4.622966 -4.100940 + 113 6 0 2.516819 3.308136 -0.590823 + 114 1 0 2.433463 2.551734 -1.377947 + 115 16 0 -0.911267 3.695144 1.907616 + 116 6 0 -1.061038 -1.644593 -1.780106 + 117 1 0 -0.139626 -1.898125 -2.318517 + 118 8 0 -0.639623 -1.182835 -0.522351 + 119 6 0 -1.816072 -0.486766 -2.585935 + 120 1 0 -2.070332 0.249420 -1.822756 + 121 6 0 -0.825728 0.124256 -3.560036 + 122 6 0 -0.668145 -0.569450 -4.882012 + 123 1 0 -0.004978 -0.000913 -5.541018 + 124 1 0 -0.189158 -1.540217 -4.679059 + 125 1 0 -1.618713 -0.759948 -5.385819 + 126 6 0 0.470218 0.669906 -2.986326 + 127 1 0 1.353359 0.212812 -3.442439 + 128 1 0 0.358318 1.717094 -3.292277 + 129 1 0 0.525933 0.559134 -1.901853 + 130 1 0 -1.442972 -0.852117 -0.061043 + 131 6 0 2.056700 -2.800638 2.688525 + 132 6 0 2.274623 -4.153424 2.562645 + 133 1 0 2.892735 -2.110136 2.733004 + 134 1 0 3.289511 -4.540233 2.499788 + 135 6 0 -0.109214 -4.578948 2.605082 + 136 6 0 1.180618 -5.050965 2.513080 + 137 1 0 -0.951356 -5.269252 2.579674 + 138 1 0 1.364369 -6.118720 2.408918 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0372460 0.0348597 0.0303576 + Leave Link 202 at Thu Oct 7 13:43:20 2021, MaxMem= 4294967296 cpu: 8.2 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13231.0862740250 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4004435905 Hartrees. + Nuclear repulsion after empirical dispersion term = 13230.6858304345 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7328 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 657 + GePol: Fraction of low-weight points (<1% of avg) = 8.97% + GePol: Cavity surface area = 902.124 Ang**2 + GePol: Cavity volume = 1291.449 Ang**3 + Leave Link 301 at Thu Oct 7 13:43:20 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1238 1234 1238 1238 1238 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 13:43:39 2021, MaxMem= 4294967296 cpu: 272.4 elap: 18.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 13:43:40 2021, MaxMem= 4294967296 cpu: 12.2 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999728 0.006413 -0.001617 -0.022344 Ang= 2.67 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.998312 0.005633 -0.016698 -0.055342 Ang= 6.66 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.53D-01 + Max alpha theta= 5.260 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 13:43:48 2021, MaxMem= 4294967296 cpu: 124.6 elap: 8.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 161098752. + Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 7325. + Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 7325 137. + Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 7325. + Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2371 2304. + E= -3705.16729721789 + DIIS: error= 3.18D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.16729721789 IErMin= 1 ErrMin= 3.18D-03 + ErrMax= 3.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 77.724 Goal= None Shift= 0.000 + GapD= 77.724 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.47D-04 MaxDP=1.60D-02 OVMax= 2.70D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.47D-04 CP: 9.99D-01 + E= -3705.21190541805 Delta-E= -0.044608200165 Rises=F Damp=F + DIIS: error= 3.71D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21190541805 IErMin= 2 ErrMin= 3.71D-04 + ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 2.44D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 + Coeff-Com: -0.627D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.625D-01 0.106D+01 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=4.37D-05 MaxDP=3.67D-03 DE=-4.46D-02 OVMax= 5.50D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.17D-05 CP: 9.99D-01 1.05D+00 + E= -3705.21215150915 Delta-E= -0.000246091102 Rises=F Damp=F + DIIS: error= 3.65D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21215150915 IErMin= 3 ErrMin= 3.65D-04 + ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-04 BMatP= 3.15D-04 + IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 + Coeff-Com: -0.447D-01 0.626D+00 0.418D+00 + Coeff-En: 0.000D+00 0.251D+00 0.749D+00 + Coeff: -0.153D-01 0.380D+00 0.635D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.43D-05 MaxDP=4.08D-03 DE=-2.46D-04 OVMax= 5.14D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.10D-05 CP: 9.99D-01 1.08D+00 3.62D-01 + E= -3705.21227348622 Delta-E= -0.000121977071 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21227348622 IErMin= 4 ErrMin= 3.44D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 3.15D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 + Coeff-Com: -0.123D-01 0.142D+00 0.435D+00 0.435D+00 + Coeff-En: 0.000D+00 0.000D+00 0.423D+00 0.577D+00 + Coeff: -0.123D-01 0.142D+00 0.435D+00 0.436D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=1.58D-05 MaxDP=1.94D-03 DE=-1.22D-04 OVMax= 2.81D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.02D-06 CP: 9.99D-01 1.07D+00 6.32D-01 5.34D-01 + E= -3705.21252482029 Delta-E= -0.000251334066 Rises=F Damp=F + DIIS: error= 3.84D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21252482029 IErMin= 5 ErrMin= 3.84D-05 + ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 2.89D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02 0.174D-02 0.207D+00 0.265D+00 0.528D+00 + Coeff: -0.145D-02 0.174D-02 0.207D+00 0.265D+00 0.528D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=4.62D-04 DE=-2.51D-04 OVMax= 6.18D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.53D-06 CP: 9.99D-01 1.07D+00 6.43D-01 5.74D-01 6.76D-01 + E= -3705.21252913503 Delta-E= -0.000004314737 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21252913503 IErMin= 6 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-07 BMatP= 5.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.606D-03-0.169D-01 0.753D-01 0.111D+00 0.329D+00 0.500D+00 + Coeff: 0.606D-03-0.169D-01 0.753D-01 0.111D+00 0.329D+00 0.500D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=8.84D-07 MaxDP=1.53D-04 DE=-4.31D-06 OVMax= 2.36D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.65D-07 CP: 9.99D-01 1.07D+00 6.45D-01 5.82D-01 6.82D-01 + CP: 5.28D-01 + E= -3705.21252970542 Delta-E= -0.000000570395 Rises=F Damp=F + DIIS: error= 3.61D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21252970542 IErMin= 7 ErrMin= 3.61D-06 + ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 7.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-03-0.102D-01 0.262D-01 0.422D-01 0.148D+00 0.295D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.476D-03-0.102D-01 0.262D-01 0.422D-01 0.148D+00 0.295D+00 + Coeff: 0.499D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=3.69D-05 DE=-5.70D-07 OVMax= 5.95D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.69D-07 CP: 9.99D-01 1.07D+00 6.47D-01 5.81D-01 6.84D-01 + CP: 5.68D-01 5.82D-01 + E= -3705.21252976039 Delta-E= -0.000000054963 Rises=F Damp=F + DIIS: error= 1.00D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21252976039 IErMin= 8 ErrMin= 1.00D-06 + ErrMax= 1.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 6.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-03-0.334D-02 0.459D-02 0.854D-02 0.379D-01 0.945D-01 + Coeff-Com: 0.270D+00 0.588D+00 + Coeff: 0.178D-03-0.334D-02 0.459D-02 0.854D-02 0.379D-01 0.945D-01 + Coeff: 0.270D+00 0.588D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=9.18D-08 MaxDP=8.80D-06 DE=-5.50D-08 OVMax= 1.51D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.31D-08 CP: 9.99D-01 1.07D+00 6.47D-01 5.81D-01 6.87D-01 + CP: 5.72D-01 6.49D-01 6.76D-01 + E= -3705.21252976554 Delta-E= -0.000000005151 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21252976554 IErMin= 9 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-10 BMatP= 5.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.390D-04-0.559D-03-0.730D-03-0.576D-03 0.241D-02 0.155D-01 + Coeff-Com: 0.872D-01 0.331D+00 0.566D+00 + Coeff: 0.390D-04-0.559D-03-0.730D-03-0.576D-03 0.241D-02 0.155D-01 + Coeff: 0.872D-01 0.331D+00 0.566D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.18D-08 MaxDP=3.85D-06 DE=-5.15D-09 OVMax= 6.52D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.07D-08 CP: 9.99D-01 1.07D+00 6.47D-01 5.81D-01 6.88D-01 + CP: 5.73D-01 6.51D-01 7.57D-01 6.96D-01 + E= -3705.21252976616 Delta-E= -0.000000000618 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21252976616 IErMin=10 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 7.52D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-06 0.953D-04-0.918D-03-0.129D-02-0.317D-02-0.272D-02 + Coeff-Com: 0.148D-01 0.108D+00 0.298D+00 0.587D+00 + Coeff: 0.404D-06 0.953D-04-0.918D-03-0.129D-02-0.317D-02-0.272D-02 + Coeff: 0.148D-01 0.108D+00 0.298D+00 0.587D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=1.19D-06 DE=-6.18D-10 OVMax= 2.23D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.08D-09 CP: 9.99D-01 1.07D+00 6.47D-01 5.81D-01 6.87D-01 + CP: 5.73D-01 6.54D-01 7.61D-01 7.41D-01 6.31D-01 + E= -3705.21252976652 Delta-E= -0.000000000360 Rises=F Damp=F + DIIS: error= 3.82D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.21252976652 IErMin=11 ErrMin= 3.82D-08 + ErrMax= 3.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-12 BMatP= 6.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-05 0.945D-04-0.484D-03-0.710D-03-0.201D-02-0.263D-02 + Coeff-Com: 0.270D-02 0.398D-01 0.134D+00 0.344D+00 0.485D+00 + Coeff: -0.245D-05 0.945D-04-0.484D-03-0.710D-03-0.201D-02-0.263D-02 + Coeff: 0.270D-02 0.398D-01 0.134D+00 0.344D+00 0.485D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.49D-09 MaxDP=4.60D-07 DE=-3.60D-10 OVMax= 6.48D-07 + + Error on total polarization charges = 0.01463 + SCF Done: E(RB3LYP) = -3705.21252977 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0042 + KE= 3.689811592642D+03 PE=-3.512250279764D+04 EE= 1.449679284479D+04 + Leave Link 502 at Thu Oct 7 14:07:15 2021, MaxMem= 4294967296 cpu: 21780.1 elap: 1407.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 254 + Leave Link 701 at Thu Oct 7 14:07:59 2021, MaxMem= 4294967296 cpu: 630.8 elap: 43.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 14:07:59 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 14:12:23 2021, MaxMem= 4294967296 cpu: 3989.1 elap: 263.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.58990135D+00 4.00588018D-01-1.38328813D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000181005 -0.000102002 -0.000254620 + 2 6 -0.000117387 -0.000137049 0.000005993 + 3 6 0.000299106 -0.000002822 -0.000008955 + 4 6 -0.000068258 0.000089262 0.000169875 + 5 6 -0.000361663 -0.000762229 -0.000090112 + 6 6 -0.000220080 -0.000050183 -0.000344274 + 7 1 -0.000061932 -0.000038062 0.000000777 + 8 1 -0.000058981 0.000080060 0.000022853 + 9 1 -0.000697249 -0.000134662 -0.001045704 + 10 1 -0.000071835 -0.000056310 -0.000245444 + 11 8 0.000264652 -0.000139699 -0.000096395 + 12 6 -0.000174679 0.001407435 0.000502189 + 13 1 -0.000460737 -0.000209945 -0.000198725 + 14 1 0.000190986 0.000244864 -0.000164872 + 15 17 0.023483657 -0.008647412 0.007256940 + 16 6 0.000796744 0.000301507 0.000054938 + 17 7 -0.003125490 0.000417852 -0.000341232 + 18 1 -0.000304493 -0.000431257 0.000288003 + 19 7 -0.000563191 -0.001294873 0.001134812 + 20 1 0.000784041 -0.000151044 0.000267200 + 21 6 0.000227026 0.001307481 -0.000288054 + 22 6 0.000671101 -0.000539820 -0.000267039 + 23 1 -0.000245039 0.000263149 0.000071645 + 24 6 -0.000194030 -0.000212275 0.000012712 + 25 6 -0.000156302 -0.000280485 -0.000276420 + 26 1 0.000019204 -0.000363417 0.000291319 + 27 1 0.000083908 -0.000047219 -0.000059045 + 28 6 0.000058059 0.000166030 -0.000164515 + 29 1 -0.000141611 -0.000026812 0.000040565 + 30 1 0.000040932 -0.000133105 0.000369894 + 31 1 0.000041710 -0.000133335 0.000014776 + 32 1 0.000015954 0.000048270 0.000025507 + 33 1 -0.000023632 -0.000091173 0.000008343 + 34 1 0.000031989 0.000028203 -0.000015968 + 35 6 0.002171985 -0.000689960 0.000740441 + 36 1 0.001188712 -0.000220067 -0.000242250 + 37 6 -0.000129796 -0.001468921 -0.000950325 + 38 6 0.000049365 -0.000361680 -0.000116727 + 39 6 -0.000024914 -0.000070355 0.000734183 + 40 1 -0.000043020 -0.000149113 -0.000056467 + 41 1 -0.000193348 0.000024609 0.000273726 + 42 1 0.000205762 -0.000077963 0.000026819 + 43 6 -0.000182704 0.000558061 -0.000200444 + 44 1 0.000572500 -0.000039643 -0.000536974 + 45 1 0.000169673 -0.000112823 -0.000053714 + 46 1 0.000069568 -0.000043894 -0.000003971 + 47 6 0.000085520 0.000252112 -0.000011580 + 48 1 -0.000075687 -0.000002260 -0.000005617 + 49 1 0.000268088 0.000137608 0.000018749 + 50 1 0.000089404 -0.000037994 -0.000074454 + 51 8 0.000912150 0.003240194 0.000656722 + 52 6 -0.000418987 -0.000174271 0.000351868 + 53 6 0.000240041 0.000066355 -0.000035824 + 54 6 -0.000083378 0.000202701 0.000256233 + 55 6 -0.000063856 0.000031285 0.000051284 + 56 1 -0.000189449 0.000018453 -0.000060570 + 57 1 0.000013440 -0.000037837 0.000172903 + 58 1 -0.000012280 -0.000004811 0.000050884 + 59 1 0.000001982 0.000025463 0.000036241 + 60 1 -0.000011446 0.000051666 -0.000021809 + 61 1 -0.000147972 0.000019776 0.000079742 + 62 7 -0.001391730 -0.000451985 0.000155235 + 63 6 0.000251516 0.000202257 0.000328633 + 64 1 0.000149804 -0.000005102 0.000098122 + 65 1 0.000046590 0.000124892 0.000095705 + 66 1 0.000018281 -0.000051664 0.000083673 + 67 6 -0.000133961 0.000653890 -0.000011227 + 68 6 -0.000419544 -0.000484848 0.000377886 + 69 6 0.000458468 -0.000100615 0.000040196 + 70 6 0.000112273 0.000132267 0.000278600 + 71 1 -0.000224724 -0.000203920 0.000060379 + 72 6 -0.000082308 0.000017693 -0.000039696 + 73 1 0.000234068 0.000270900 -0.000105160 + 74 6 0.000027773 -0.000225049 0.000022570 + 75 1 0.000151799 -0.000010267 0.000082627 + 76 7 -0.000808321 -0.000241035 -0.000286673 + 77 6 -0.000461477 0.000561864 0.001008385 + 78 6 0.000592729 0.000150782 0.000090663 + 79 6 0.001140501 -0.000427313 -0.000499244 + 80 6 -0.000938912 0.000055397 0.000210599 + 81 1 -0.000025705 0.000039514 -0.000019011 + 82 6 0.000153629 0.000022492 -0.000139829 + 83 1 0.000014994 0.000043983 -0.000032943 + 84 1 0.000116038 -0.000143351 -0.000275158 + 85 1 -0.000027778 0.000080621 0.000003736 + 86 6 -0.000636754 -0.000027916 0.000708763 + 87 8 -0.000341186 0.000161474 -0.000576258 + 88 6 -0.000345182 0.000251912 0.000101079 + 89 1 0.000063554 -0.000000332 -0.000145141 + 90 1 -0.000193439 -0.000020373 0.000202094 + 91 6 0.000253565 -0.000377135 -0.000245496 + 92 1 -0.000014353 0.000015555 0.000003291 + 93 1 -0.000232472 -0.000230918 -0.000309219 + 94 1 0.000001094 0.000074907 -0.000058596 + 95 8 0.000277577 -0.000121558 -0.000222607 + 96 6 -0.000228012 0.000455560 -0.000493972 + 97 6 0.000539769 -0.000128816 0.000386353 + 98 6 0.000190177 0.000251936 0.000128019 + 99 6 0.001064904 0.000968826 0.000658419 + 100 1 0.000239409 0.000069674 -0.000125242 + 101 6 0.000142624 -0.000046907 -0.000047395 + 102 1 -0.000029202 0.000091538 0.000067588 + 103 6 0.001396486 0.000707310 0.000702114 + 104 6 0.000425174 0.000329183 0.000256316 + 105 1 0.000013632 0.000037424 0.000002700 + 106 6 0.000299034 0.000303323 0.000142686 + 107 1 0.000453384 -0.000024686 -0.000243526 + 108 6 -0.000106276 -0.000128602 -0.000172413 + 109 6 -0.000242929 -0.000055659 0.000034091 + 110 1 -0.000134422 -0.000193706 -0.000021720 + 111 1 -0.000035215 -0.000028424 0.000013508 + 112 1 -0.000046094 -0.000035024 0.000013196 + 113 6 -0.000113430 -0.000107633 0.000091882 + 114 1 0.000213837 -0.000097020 0.000243438 + 115 16 -0.001461221 0.000876109 -0.001361227 + 116 6 0.005251439 0.009572759 0.006327847 + 117 1 -0.000886631 -0.000247793 -0.000088905 + 118 8 0.001474539 -0.001063970 0.000320859 + 119 6 -0.008253279 -0.008098049 -0.003576105 + 120 1 0.000063427 -0.000156765 -0.000192560 + 121 6 0.004853164 0.014864597 0.002931320 + 122 6 -0.000597855 0.000416011 0.001079614 + 123 1 0.000091646 -0.000014994 0.000353510 + 124 1 0.000521239 0.000267639 0.000343195 + 125 1 -0.000237107 -0.000078617 -0.000010227 + 126 6 -0.000282658 -0.000105164 -0.000339918 + 127 1 0.000077458 -0.000633618 -0.000750807 + 128 1 -0.026321173 -0.008281430 -0.011427829 + 129 1 -0.000145238 0.000010661 -0.001241944 + 130 1 -0.001444906 -0.001076895 -0.002971810 + 131 6 0.000089788 0.000289962 0.000051834 + 132 6 0.000169986 0.000083387 0.000221224 + 133 1 0.000619416 -0.000268061 -0.000309554 + 134 1 -0.000197360 -0.000018376 0.000077657 + 135 6 0.000138688 0.000119619 0.000078582 + 136 6 -0.000088954 -0.000013200 -0.000048858 + 137 1 0.000150422 -0.000024165 0.000185328 + 138 1 -0.000018924 -0.000030572 -0.000029276 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026321173 RMS 0.002318693 + Leave Link 716 at Thu Oct 7 14:12:23 2021, MaxMem= 4294967296 cpu: 3.2 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021557308 RMS 0.002548359 + Search for a local minimum. + Step number 32 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .23093D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 31 30 32 + DE= -1.31D-03 DEPred=-2.84D-03 R= 4.59D-01 + Trust test= 4.59D-01 RLast= 6.83D-01 DXMaxT set to 2.12D-01 + ITU= 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 + ITU= 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00168 0.00239 0.00257 0.00269 0.00274 + Eigenvalues --- 0.00339 0.00389 0.00415 0.00445 0.00502 + Eigenvalues --- 0.00521 0.00604 0.00633 0.00689 0.00855 + Eigenvalues --- 0.00860 0.00984 0.01020 0.01108 0.01128 + Eigenvalues --- 0.01210 0.01258 0.01316 0.01380 0.01386 + Eigenvalues --- 0.01418 0.01478 0.01504 0.01540 0.01597 + Eigenvalues --- 0.01681 0.01704 0.01753 0.01765 0.01779 + Eigenvalues --- 0.01789 0.01791 0.01797 0.01813 0.01818 + Eigenvalues --- 0.01845 0.01871 0.01914 0.01968 0.01977 + Eigenvalues --- 0.01991 0.01999 0.02001 0.02010 0.02013 + Eigenvalues --- 0.02022 0.02053 0.02056 0.02078 0.02090 + Eigenvalues --- 0.02102 0.02109 0.02116 0.02124 0.02134 + Eigenvalues --- 0.02134 0.02137 0.02148 0.02151 0.02153 + Eigenvalues --- 0.02156 0.02164 0.02171 0.02175 0.02177 + Eigenvalues --- 0.02182 0.02191 0.02213 0.02231 0.02251 + Eigenvalues --- 0.02262 0.02282 0.02353 0.02649 0.02683 + Eigenvalues --- 0.02746 0.02844 0.02939 0.03130 0.03533 + Eigenvalues --- 0.03595 0.03675 0.03737 0.03926 0.04149 + Eigenvalues --- 0.04203 0.04254 0.04356 0.04518 0.04595 + Eigenvalues --- 0.04678 0.04699 0.04750 0.04793 0.04870 + Eigenvalues --- 0.04968 0.05064 0.05096 0.05126 0.05165 + Eigenvalues --- 0.05247 0.05293 0.05327 0.05391 0.05405 + Eigenvalues --- 0.05433 0.05480 0.05486 0.05534 0.05579 + Eigenvalues --- 0.05596 0.05624 0.05648 0.05657 0.05685 + Eigenvalues --- 0.05694 0.05740 0.05763 0.05787 0.05802 + Eigenvalues --- 0.05815 0.05916 0.06087 0.06339 0.06362 + Eigenvalues --- 0.06381 0.06612 0.06798 0.06861 0.06986 + Eigenvalues --- 0.07071 0.07121 0.07550 0.07595 0.07631 + Eigenvalues --- 0.07785 0.07922 0.07947 0.07952 0.08266 + Eigenvalues --- 0.08348 0.08435 0.08518 0.08690 0.09066 + Eigenvalues --- 0.09173 0.09507 0.09800 0.10535 0.10789 + Eigenvalues --- 0.10956 0.11218 0.11278 0.11612 0.11724 + Eigenvalues --- 0.12006 0.12124 0.12952 0.13529 0.13771 + Eigenvalues --- 0.14281 0.14718 0.15039 0.15508 0.15692 + Eigenvalues --- 0.15855 0.15927 0.15953 0.15971 0.15982 + Eigenvalues --- 0.15987 0.15988 0.15994 0.15995 0.15995 + Eigenvalues --- 0.15997 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16006 + Eigenvalues --- 0.16012 0.16014 0.16035 0.16044 0.16083 + Eigenvalues --- 0.16194 0.16511 0.16641 0.17061 0.17975 + Eigenvalues --- 0.18247 0.18792 0.19731 0.19962 0.20212 + Eigenvalues --- 0.20582 0.21573 0.21609 0.21941 0.21995 + Eigenvalues --- 0.21998 0.22003 0.22259 0.22309 0.22590 + Eigenvalues --- 0.22632 0.22685 0.22804 0.23057 0.23389 + Eigenvalues --- 0.23476 0.23555 0.23694 0.23805 0.24334 + Eigenvalues --- 0.24373 0.24454 0.24709 0.24737 0.24750 + Eigenvalues --- 0.24835 0.24902 0.24961 0.24989 0.25094 + Eigenvalues --- 0.25465 0.25578 0.26110 0.26483 0.27262 + Eigenvalues --- 0.27458 0.27765 0.28094 0.28345 0.28508 + Eigenvalues --- 0.28649 0.28773 0.28966 0.29065 0.29214 + Eigenvalues --- 0.29308 0.29435 0.29453 0.29498 0.29765 + Eigenvalues --- 0.30041 0.31126 0.31301 0.32453 0.32590 + Eigenvalues --- 0.33159 0.33456 0.33521 0.33528 0.33598 + Eigenvalues --- 0.33690 0.33701 0.33743 0.33859 0.33876 + Eigenvalues --- 0.33881 0.33895 0.33909 0.33911 0.33926 + Eigenvalues --- 0.33930 0.33946 0.33949 0.33955 0.34006 + Eigenvalues --- 0.34008 0.34012 0.34022 0.34051 0.34062 + Eigenvalues --- 0.34071 0.34107 0.34119 0.34129 0.34140 + Eigenvalues --- 0.34149 0.34156 0.34183 0.34203 0.34210 + Eigenvalues --- 0.34223 0.34263 0.34289 0.34345 0.34363 + Eigenvalues --- 0.34381 0.34424 0.34468 0.34559 0.34577 + Eigenvalues --- 0.34647 0.34684 0.34735 0.34828 0.34887 + Eigenvalues --- 0.34894 0.34900 0.34927 0.34969 0.34983 + Eigenvalues --- 0.34989 0.35008 0.35015 0.35025 0.35060 + Eigenvalues --- 0.35094 0.35118 0.35150 0.35182 0.35215 + Eigenvalues --- 0.35349 0.35460 0.35533 0.35590 0.35615 + Eigenvalues --- 0.35989 0.36220 0.36433 0.36609 0.36694 + Eigenvalues --- 0.36920 0.37096 0.37711 0.38532 0.39035 + Eigenvalues --- 0.39376 0.39607 0.39818 0.40114 0.40288 + Eigenvalues --- 0.40370 0.40901 0.40957 0.41772 0.41849 + Eigenvalues --- 0.42018 0.42192 0.42539 0.42616 0.42731 + Eigenvalues --- 0.42828 0.42887 0.43171 0.43775 0.44702 + Eigenvalues --- 0.45203 0.45584 0.46489 0.46944 0.47327 + Eigenvalues --- 0.47578 0.47752 0.47849 0.47993 0.48283 + Eigenvalues --- 0.49037 0.49095 0.49161 0.49601 0.49690 + Eigenvalues --- 0.51663 0.52477 0.53944 0.54448 0.55403 + Eigenvalues --- 0.58199 0.63436 0.73801 0.86191 0.95232 + Eigenvalues --- 2.01432 2.67474 4.78808 11.18186 23.61204 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.19058485D-03 EMin= 1.68422259D-03 + Quartic linear search produced a step of -0.27892. + Iteration 1 RMS(Cart)= 0.07256834 RMS(Int)= 0.00077746 + Iteration 2 RMS(Cart)= 0.00324664 RMS(Int)= 0.00001981 + Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00001978 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001978 + Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000071 + Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000078 + ITry= 1 IFail=0 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63398 0.00090 0.00081 -0.00047 0.00035 2.63433 + R2 2.64075 0.00059 0.00011 0.00106 0.00117 2.64192 + R3 2.05714 0.00000 -0.00002 -0.00003 -0.00005 2.05709 + R4 2.63627 0.00016 -0.00014 0.00050 0.00036 2.63663 + R5 2.05584 -0.00003 -0.00004 0.00000 -0.00005 2.05580 + R6 2.64734 -0.00079 -0.00064 0.00118 0.00058 2.64792 + R7 2.59611 0.00089 0.00112 0.00069 0.00187 2.59798 + R8 2.63643 0.00128 0.00022 0.00289 0.00310 2.63953 + R9 2.86159 -0.00108 -0.00226 0.00024 -0.00205 2.85954 + R10 2.63500 -0.00021 -0.00005 -0.00109 -0.00114 2.63386 + R11 2.04879 0.00122 0.00073 0.00129 0.00202 2.05081 + R12 2.05621 0.00022 0.00010 0.00017 0.00027 2.05648 + R13 2.71577 0.00077 0.00039 0.00125 0.00162 2.71738 + R14 2.07355 -0.00023 -0.00010 -0.00077 -0.00087 2.07268 + R15 2.06572 0.00007 -0.00019 0.00045 0.00026 2.06598 + R16 2.87932 0.00017 -0.00007 0.00049 0.00043 2.87975 + R17 5.46160 -0.00702 -0.00576 -0.00808 -0.01385 5.44776 + R18 3.96843 -0.00803 0.00000 0.00000 0.00000 3.96843 + R19 5.04659 0.00423 0.00538 -0.00079 0.00455 5.05114 + R20 3.96842 0.02156 0.00000 0.00000 0.00000 3.96842 + R21 2.56383 -0.00203 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-0.00213 -0.00323 -0.00257 -0.00577 0.13665 + D319 0.03737 -0.00076 -0.00208 0.00175 -0.00033 0.03704 + D320 -3.12644 0.00133 0.00237 0.00432 0.00669 -3.11975 + D321 3.01692 0.00312 0.00633 -0.00321 0.00315 3.02007 + D322 -0.09489 0.00274 0.00333 0.00741 0.01076 -0.08413 + D323 0.00862 -0.00048 0.00003 -0.01014 -0.01012 -0.00150 + D324 -3.10319 -0.00086 -0.00298 0.00047 -0.00251 -3.10570 + D325 3.07729 0.00167 0.00127 0.00702 0.00830 3.08558 + D326 -0.06111 0.00136 0.00268 0.00722 0.00990 -0.05121 + D327 -0.04248 -0.00038 -0.00310 0.00449 0.00140 -0.04108 + D328 3.10231 -0.00070 -0.00170 0.00469 0.00300 3.10532 + D329 -0.02975 0.00112 0.00139 0.00933 0.01072 -0.01903 + D330 3.13701 0.00011 -0.00096 0.00773 0.00676 -3.13941 + D331 3.08202 0.00150 0.00439 -0.00128 0.00312 3.08515 + D332 -0.03440 0.00049 0.00204 -0.00288 -0.00083 -0.03523 + D333 3.10917 0.00030 0.00288 0.00356 0.00644 3.11561 + D334 -0.02150 0.00008 0.00124 0.00320 0.00445 -0.01706 + D335 -0.03563 0.00061 0.00148 0.00336 0.00483 -0.03080 + D336 3.11689 0.00039 -0.00016 0.00300 0.00284 3.11973 + D337 0.03882 -0.00072 -0.00120 -0.00801 -0.00921 0.02961 + D338 -3.10276 -0.00041 -0.00242 -0.00471 -0.00713 -3.10989 + D339 -3.09965 -0.00102 0.00017 -0.00781 -0.00764 -3.10729 + D340 0.04195 -0.00072 -0.00105 -0.00451 -0.00555 0.03640 + D341 0.00552 -0.00050 -0.00078 -0.00014 -0.00093 0.00459 + D342 -3.13609 -0.00082 0.00049 -0.00360 -0.00311 -3.13919 + D343 3.12222 0.00049 0.00154 0.00143 0.00298 3.12520 + D344 -0.01938 0.00017 0.00281 -0.00202 0.00080 -0.01859 + D345 0.00467 -0.00009 -0.00088 0.00004 -0.00084 0.00383 + D346 -3.12079 -0.00030 -0.00267 0.00180 -0.00087 -3.12166 + D347 3.13508 0.00013 0.00080 0.00040 0.00120 3.13628 + D348 0.00961 -0.00007 -0.00099 0.00217 0.00117 0.01079 + D349 -0.01810 0.00033 0.00005 0.00232 0.00237 -0.01572 + D350 3.12641 0.00014 0.00043 0.00191 0.00234 3.12875 + D351 3.12351 0.00065 -0.00122 0.00578 0.00456 3.12807 + D352 -0.01516 0.00046 -0.00085 0.00537 0.00452 -0.01064 + D353 0.02004 -0.00032 -0.00013 -0.00231 -0.00244 0.01759 + D354 -3.12956 -0.00009 -0.00052 0.00003 -0.00049 -3.13005 + D355 -3.13766 -0.00012 0.00166 -0.00407 -0.00241 -3.14008 + D356 -0.00407 0.00012 0.00127 -0.00173 -0.00046 -0.00453 + D357 -0.01290 0.00020 0.00054 0.00108 0.00162 -0.01128 + D358 3.13673 -0.00004 0.00092 -0.00127 -0.00034 3.13638 + D359 3.12573 0.00038 0.00016 0.00150 0.00166 3.12739 + D360 -0.00783 0.00015 0.00055 -0.00085 -0.00031 -0.00813 + D361 -1.23120 0.00022 0.01625 -0.02957 -0.01330 -1.24450 + D362 3.02980 0.00112 0.01775 -0.02193 -0.00419 3.02560 + D363 0.98722 0.00288 0.01828 -0.01798 0.00030 0.98752 + D364 -0.08573 0.00020 -0.01709 0.05462 0.03761 -0.04812 + D365 -2.81373 -0.00021 -0.02743 0.05689 0.02956 -2.78417 + D366 1.94279 -0.00023 -0.01846 0.05148 0.03309 1.97588 + D367 -2.31504 -0.00119 -0.02021 0.05363 0.03349 -2.28155 + D368 1.94738 0.00094 -0.01784 0.05186 0.03404 1.98142 + D369 -0.78062 0.00054 -0.02818 0.05413 0.02599 -0.75464 + D370 -2.30729 0.00052 -0.01921 0.04873 0.02952 -2.27777 + D371 -0.28194 -0.00044 -0.02096 0.05088 0.02992 -0.25202 + D372 -2.32755 -0.00012 -0.01587 0.04505 0.02919 -2.29835 + D373 1.22764 -0.00052 -0.02621 0.04732 0.02114 1.24878 + D374 -0.29903 -0.00054 -0.01724 0.04191 0.02467 -0.27436 + D375 1.72632 -0.00150 -0.01899 0.04407 0.02507 1.75139 + D376 -0.71954 0.00031 0.00051 0.00617 0.00666 -0.71288 + D377 3.10818 0.00196 -0.00086 -0.00597 -0.00676 3.10142 + D378 1.47935 0.00139 0.00451 0.00336 0.00786 1.48722 + D379 -0.97611 0.00304 0.00314 -0.00878 -0.00555 -0.98167 + D380 -2.83638 0.00030 0.00269 0.00352 0.00619 -2.83019 + D381 0.99134 0.00194 0.00132 -0.00861 -0.00722 0.98411 + D382 1.02002 0.00135 -0.03192 0.08589 0.05396 1.07398 + D383 3.06451 0.00163 -0.03375 0.09238 0.05862 3.12313 + D384 -1.14370 0.00144 -0.03299 0.08816 0.05516 -1.08854 + D385 3.05060 0.00064 -0.03501 0.08481 0.04972 3.10031 + D386 -1.18810 0.00091 -0.03684 0.09129 0.05438 -1.13372 + D387 0.88687 0.00072 -0.03608 0.08707 0.05092 0.93779 + D388 -0.75570 -0.00224 -0.03454 0.08501 0.05055 -0.70515 + D389 1.28879 -0.00196 -0.03637 0.09150 0.05521 1.34400 + D390 -2.91943 -0.00215 -0.03561 0.08728 0.05175 -2.86767 + D391 2.15235 -0.00131 0.00614 -0.01143 -0.00530 2.14705 + D392 -2.07956 -0.00195 0.00597 -0.00975 -0.00378 -2.08334 + D393 -0.01007 -0.00109 0.00546 -0.00727 -0.00184 -0.01191 + D394 -0.31942 -0.00073 0.00374 -0.02352 -0.01972 -0.33915 + D395 1.73185 -0.00137 0.00356 -0.02184 -0.01821 1.71365 + D396 -2.48184 -0.00051 0.00305 -0.01935 -0.01626 -2.49811 + D397 3.13121 -0.00008 -0.00157 0.00227 0.00070 3.13191 + D398 -0.00959 -0.00010 -0.00128 0.00117 -0.00011 -0.00970 + D399 -0.00739 -0.00009 0.00062 -0.00507 -0.00445 -0.01184 + D400 3.13500 -0.00011 0.00091 -0.00617 -0.00527 3.12973 + D401 -0.01240 0.00000 0.00092 -0.00326 -0.00234 -0.01474 + D402 3.13687 0.00001 0.00039 -0.00064 -0.00025 3.13662 + D403 3.12998 -0.00002 0.00121 -0.00436 -0.00315 3.12683 + D404 -0.00393 -0.00001 0.00068 -0.00174 -0.00106 -0.00499 + D405 0.01751 0.00002 0.00012 0.00089 0.00101 0.01852 + D406 -3.13180 0.00001 0.00065 -0.00174 -0.00108 -3.13288 + D407 -3.12817 -0.00005 -0.00149 0.00480 0.00331 -3.12485 + D408 0.00571 -0.00006 -0.00095 0.00217 0.00122 0.00693 + Item Value Threshold Converged? + Maximum Force 0.018775 0.000450 NO + RMS Force 0.002309 0.000300 NO + Maximum Displacement 0.368307 0.001800 NO + RMS Displacement 0.072514 0.001200 NO + Predicted change in Energy=-1.546944D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 14:12:54 2021, MaxMem= 4294967296 cpu: 451.9 elap: 31.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 5.01D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.358511 -5.403212 -1.732033 + 2 6 0 -3.561925 -4.459311 -2.737510 + 3 6 0 -2.891200 -3.237489 -2.674359 + 4 6 0 -2.007886 -2.948825 -1.625625 + 5 6 0 -1.840858 -3.893955 -0.610821 + 6 6 0 -2.512157 -5.114531 -0.657384 + 7 1 0 -3.879917 -6.357681 -1.777873 + 8 1 0 -4.242026 -4.644358 -3.566188 + 9 1 0 -1.175590 -3.654996 0.212629 + 10 1 0 -2.369132 -5.842450 0.138829 + 11 8 0 -3.130722 -2.300028 -3.651009 + 12 6 0 -3.191992 -0.971151 -3.105014 + 13 1 0 -3.961047 -0.956459 -2.323132 + 14 1 0 -3.510118 -0.316759 -3.920984 + 15 17 0 -1.547929 1.938326 -3.967430 + 16 6 0 -0.926651 3.121275 0.294992 + 17 7 0 -2.078034 2.571054 -0.164324 + 18 1 0 -2.100563 2.253556 -1.128613 + 19 7 0 0.103097 3.051955 -0.582723 + 20 1 0 -0.100859 2.579662 -1.458308 + 21 6 0 1.228810 3.979683 -0.671221 + 22 6 0 1.021762 4.850377 -1.925402 + 23 1 0 1.182544 4.610002 0.216512 + 24 6 0 3.755656 4.113452 -1.149335 + 25 6 0 2.212577 5.746319 -2.254573 + 26 1 0 0.831622 4.187138 -2.783933 + 27 1 0 0.106763 5.438528 -1.779190 + 28 6 0 3.474002 4.901390 -2.425636 + 29 1 0 4.638215 3.471984 -1.265276 + 30 1 0 3.994084 4.816387 -0.342543 + 31 1 0 1.999235 6.322393 -3.164292 + 32 1 0 2.366187 6.478265 -1.446603 + 33 1 0 4.339153 5.532223 -2.667606 + 34 1 0 3.340681 4.209838 -3.272446 + 35 6 0 -3.262380 2.356859 0.644314 + 36 1 0 -3.182967 3.068079 1.466231 + 37 6 0 -3.224093 0.924185 1.193729 + 38 6 0 -4.573828 2.700509 -0.127708 + 39 6 0 -5.758383 2.507594 0.831898 + 40 1 0 -5.857144 1.462844 1.153146 + 41 1 0 -5.655495 3.135296 1.726395 + 42 1 0 -6.692680 2.791030 0.331365 + 43 6 0 -4.782353 1.822471 -1.369198 + 44 1 0 -3.979296 1.949140 -2.106405 + 45 1 0 -4.841916 0.763208 -1.103615 + 46 1 0 -5.717644 2.108561 -1.867986 + 47 6 0 -4.496099 4.177613 -0.544816 + 48 1 0 -4.365180 4.829297 0.328930 + 49 1 0 -3.658332 4.358090 -1.228272 + 50 1 0 -5.420692 4.472973 -1.057176 + 51 8 0 -3.021256 -0.040698 0.434599 + 52 6 0 -3.310766 -0.655126 3.071062 + 53 6 0 -3.527795 1.760703 3.559171 + 54 6 0 -3.586485 -0.401571 4.577864 + 55 6 0 -3.112270 1.026763 4.832025 + 56 1 0 -4.571788 2.095771 3.618328 + 57 1 0 -2.887586 2.619395 3.339419 + 58 1 0 -4.667520 -0.476292 4.759113 + 59 1 0 -3.087521 -1.151226 5.199336 + 60 1 0 -3.561474 1.473711 5.725297 + 61 1 0 -2.023015 1.061702 4.952118 + 62 7 0 -3.393025 0.728017 2.511213 + 63 6 0 -4.399419 -1.553198 2.472917 + 64 1 0 -4.169986 -1.830205 1.441901 + 65 1 0 -4.512395 -2.461857 3.075213 + 66 1 0 -5.356542 -1.018672 2.495893 + 67 6 0 -1.896491 -1.211210 2.879394 + 68 6 0 -1.686246 -2.569844 2.781230 + 69 6 0 -0.766861 -0.345227 2.876251 + 70 6 0 -0.381459 -3.117587 2.688648 + 71 1 0 -2.525000 -3.261063 2.763727 + 72 6 0 0.512284 -0.842676 2.812226 + 73 1 0 -0.905158 0.732322 2.908215 + 74 6 0 0.747061 -2.239991 2.723387 + 75 1 0 1.360213 -0.158393 2.811135 + 76 7 0 2.916469 2.526388 0.529924 + 77 6 0 3.359650 1.216069 0.563559 + 78 6 0 3.117126 3.118651 1.786524 + 79 6 0 3.843123 0.969953 1.851008 + 80 6 0 3.665292 2.164654 2.606835 + 81 1 0 3.946085 2.303013 3.643909 + 82 6 0 2.774796 4.523830 2.160147 + 83 1 0 3.173234 4.714274 3.162322 + 84 1 0 3.210453 5.271117 1.486799 + 85 1 0 1.690329 4.681414 2.195106 + 86 6 0 4.547787 -0.204069 2.370195 + 87 8 0 4.862031 -1.102612 1.411729 + 88 6 0 5.574374 -2.293608 1.808102 + 89 1 0 6.599772 -2.013313 2.080991 + 90 1 0 5.100263 -2.716769 2.701117 + 91 6 0 5.534323 -3.239516 0.629273 + 92 1 0 6.070385 -4.164900 0.874257 + 93 1 0 4.500933 -3.489908 0.364651 + 94 1 0 6.007219 -2.785031 -0.249647 + 95 8 0 4.846799 -0.362630 3.543100 + 96 6 0 3.269829 0.258853 -0.556767 + 97 6 0 2.493033 -0.870718 -0.390220 + 98 6 0 4.057807 0.383046 -1.734898 + 99 6 0 2.496726 -1.919672 -1.336000 + 100 1 0 1.870252 -0.975928 0.489568 + 101 6 0 4.052142 -0.602367 -2.695114 + 102 1 0 4.699270 1.252372 -1.861459 + 103 6 0 1.748031 -3.109072 -1.128308 + 104 6 0 3.277391 -1.782187 -2.527207 + 105 1 0 4.661932 -0.494817 -3.591115 + 106 6 0 1.741201 -4.105502 -2.075794 + 107 1 0 1.176263 -3.208564 -0.209995 + 108 6 0 3.243039 -2.826385 -3.489723 + 109 6 0 2.487469 -3.957744 -3.271786 + 110 1 0 1.149457 -5.004425 -1.914841 + 111 1 0 3.826355 -2.720432 -4.403572 + 112 1 0 2.465589 -4.748863 -4.019335 + 113 6 0 2.573982 3.223894 -0.720100 + 114 1 0 2.457958 2.434619 -1.470147 + 115 16 0 -0.791479 3.819938 1.838203 + 116 6 0 -1.157338 -1.698295 -1.675894 + 117 1 0 -0.237010 -1.982286 -2.200486 + 118 8 0 -0.730594 -1.247814 -0.415189 + 119 6 0 -1.862945 -0.526762 -2.506333 + 120 1 0 -2.077784 0.238297 -1.757782 + 121 6 0 -0.855363 0.012352 -3.497333 + 122 6 0 -0.730663 -0.699930 -4.813427 + 123 1 0 -0.004994 -0.197029 -5.460000 + 124 1 0 -0.349430 -1.710802 -4.599125 + 125 1 0 -1.683863 -0.805268 -5.336363 + 126 6 0 0.452371 0.510079 -2.916923 + 127 1 0 1.316190 -0.000233 -3.348972 + 128 1 0 0.387859 1.551782 -3.250973 + 129 1 0 0.492437 0.422548 -1.828043 + 130 1 0 -1.519040 -0.882440 0.047274 + 131 6 0 2.051035 -2.795132 2.650657 + 132 6 0 2.232967 -4.152174 2.513391 + 133 1 0 2.904523 -2.127993 2.707454 + 134 1 0 3.237411 -4.565363 2.449649 + 135 6 0 -0.161073 -4.514892 2.550856 + 136 6 0 1.115687 -5.020121 2.454151 + 137 1 0 -1.021765 -5.182032 2.521214 + 138 1 0 1.271383 -6.091391 2.340784 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374411 0.0350092 0.0303136 + Leave Link 202 at Thu Oct 7 14:12:55 2021, MaxMem= 4294967296 cpu: 4.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13247.9807058833 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4019288447 Hartrees. + Nuclear repulsion after empirical dispersion term = 13247.5787770387 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7300 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.82D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 621 + GePol: Fraction of low-weight points (<1% of avg) = 8.51% + GePol: Cavity surface area = 898.681 Ang**2 + GePol: Cavity volume = 1287.410 Ang**3 + Leave Link 301 at Thu Oct 7 14:12:55 2021, MaxMem= 4294967296 cpu: 5.4 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1232 1220 1226 1232 1232 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 14:13:16 2021, MaxMem= 4294967296 cpu: 301.4 elap: 20.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 14:13:17 2021, MaxMem= 4294967296 cpu: 15.6 elap: 1.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999848 0.011595 -0.006989 0.010981 Ang= 2.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09917240564 + Leave Link 401 at Thu Oct 7 14:13:53 2021, MaxMem= 4294967296 cpu: 510.2 elap: 36.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159870000. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 3877. + Iteration 1 A*A^-1 deviation from orthogonality is 7.29D-15 for 3877 217. + Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 456. + Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 5485 1366. + E= -3705.18442087611 + DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.18442087611 IErMin= 1 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 1.59D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.511 Goal= None Shift= 0.000 + GapD= 0.511 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.19D-04 MaxDP=1.33D-02 OVMax= 2.02D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.19D-04 CP: 1.00D+00 + E= -3705.21312835723 Delta-E= -0.028707481113 Rises=F Damp=F + DIIS: error= 3.98D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21312835723 IErMin= 2 ErrMin= 3.98D-04 + ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.59D-02 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 + Coeff-Com: -0.628D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.626D-01 0.106D+01 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=3.46D-05 MaxDP=2.12D-03 DE=-2.87D-02 OVMax= 3.92D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.36D-05 CP: 1.00D+00 1.04D+00 + E= -3705.21332727985 Delta-E= -0.000198922622 Rises=F Damp=F + DIIS: error= 1.96D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21332727985 IErMin= 3 ErrMin= 1.96D-04 + ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 1.90D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 + Coeff-Com: -0.418D-01 0.599D+00 0.443D+00 + Coeff-En: 0.000D+00 0.122D+00 0.878D+00 + Coeff: -0.417D-01 0.598D+00 0.444D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=1.88D-05 MaxDP=1.70D-03 DE=-1.99D-04 OVMax= 3.14D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.24D-05 CP: 1.00D+00 1.05D+00 5.88D-01 + E= -3705.21351840992 Delta-E= -0.000191130075 Rises=F Damp=F + DIIS: error= 5.01D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21351840992 IErMin= 4 ErrMin= 5.01D-05 + ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.90D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-01 0.128D+00 0.223D+00 0.660D+00 + Coeff: -0.105D-01 0.128D+00 0.223D+00 0.660D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=5.33D-06 MaxDP=5.55D-04 DE=-1.91D-04 OVMax= 1.28D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.89D-06 CP: 1.00D+00 1.05D+00 6.64D-01 7.92D-01 + E= -3705.21353138879 Delta-E= -0.000012978864 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21353138879 IErMin= 5 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 1.45D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.868D-03-0.194D-02 0.732D-01 0.381D+00 0.549D+00 + Coeff: -0.868D-03-0.194D-02 0.732D-01 0.381D+00 0.549D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=2.07D-06 MaxDP=1.98D-04 DE=-1.30D-05 OVMax= 6.11D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.20D-06 CP: 1.00D+00 1.05D+00 6.63D-01 8.72D-01 6.48D-01 + E= -3705.21353410725 Delta-E= -0.000002718458 Rises=F Damp=F + DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21353410725 IErMin= 6 ErrMin= 1.08D-05 + ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 2.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-03-0.165D-01 0.188D-01 0.155D+00 0.332D+00 0.510D+00 + Coeff: 0.693D-03-0.165D-01 0.188D-01 0.155D+00 0.332D+00 0.510D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=6.83D-05 DE=-2.72D-06 OVMax= 1.97D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.73D-07 CP: 1.00D+00 1.05D+00 6.70D-01 8.67D-01 6.85D-01 + CP: 5.16D-01 + E= -3705.21353446755 Delta-E= -0.000000360302 Rises=F Damp=F + DIIS: error= 4.67D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21353446755 IErMin= 7 ErrMin= 4.67D-06 + ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D-03-0.951D-02 0.511D-02 0.597D-01 0.150D+00 0.302D+00 + Coeff-Com: 0.493D+00 + Coeff: 0.465D-03-0.951D-02 0.511D-02 0.597D-01 0.150D+00 0.302D+00 + Coeff: 0.493D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=2.96D-05 DE=-3.60D-07 OVMax= 4.30D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.45D-07 CP: 1.00D+00 1.05D+00 6.71D-01 8.70D-01 6.79D-01 + CP: 5.66D-01 5.92D-01 + E= -3705.21353449797 Delta-E= -0.000000030421 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21353449797 IErMin= 8 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 3.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03-0.334D-02 0.406D-03 0.137D-01 0.425D-01 0.109D+00 + Coeff-Com: 0.299D+00 0.538D+00 + Coeff: 0.180D-03-0.334D-02 0.406D-03 0.137D-01 0.425D-01 0.109D+00 + Coeff: 0.299D+00 0.538D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=7.65D-08 MaxDP=1.28D-05 DE=-3.04D-08 OVMax= 1.44D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.10D-08 CP: 1.00D+00 1.05D+00 6.71D-01 8.70D-01 6.83D-01 + CP: 5.72D-01 6.57D-01 6.75D-01 + E= -3705.21353450107 Delta-E= -0.000000003096 Rises=F Damp=F + DIIS: error= 5.75D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21353450107 IErMin= 9 ErrMin= 5.75D-07 + ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 4.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.355D-04-0.507D-03-0.513D-03-0.947D-03 0.237D-02 0.184D-01 + Coeff-Com: 0.101D+00 0.312D+00 0.569D+00 + Coeff: 0.355D-04-0.507D-03-0.513D-03-0.947D-03 0.237D-02 0.184D-01 + Coeff: 0.101D+00 0.312D+00 0.569D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=2.46D-08 MaxDP=3.21D-06 DE=-3.10D-09 OVMax= 4.40D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.73D-08 CP: 1.00D+00 1.05D+00 6.71D-01 8.70D-01 6.84D-01 + CP: 5.73D-01 6.65D-01 7.36D-01 7.16D-01 + E= -3705.21353450122 Delta-E= -0.000000000156 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21353450122 IErMin=10 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 5.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-05 0.115D-03-0.337D-03-0.213D-02-0.371D-02-0.257D-02 + Coeff-Com: 0.207D-01 0.110D+00 0.315D+00 0.563D+00 + Coeff: -0.128D-05 0.115D-03-0.337D-03-0.213D-02-0.371D-02-0.257D-02 + Coeff: 0.207D-01 0.110D+00 0.315D+00 0.563D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=8.60D-09 MaxDP=1.05D-06 DE=-1.56D-10 OVMax= 1.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.38D-09 CP: 1.00D+00 1.05D+00 6.71D-01 8.70D-01 6.83D-01 + CP: 5.74D-01 6.68D-01 7.48D-01 7.56D-01 6.67D-01 + E= -3705.21353450216 Delta-E= -0.000000000935 Rises=F Damp=F + DIIS: error= 4.36D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -3705.21353450216 IErMin=11 ErrMin= 4.36D-08 + ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 5.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-05 0.109D-03-0.163D-03-0.119D-02-0.241D-02-0.303D-02 + Coeff-Com: 0.415D-02 0.406D-01 0.142D+00 0.336D+00 0.484D+00 + Coeff: -0.353D-05 0.109D-03-0.163D-03-0.119D-02-0.241D-02-0.303D-02 + Coeff: 0.415D-02 0.406D-01 0.142D+00 0.336D+00 0.484D+00 + Gap= 0.154 Goal= None Shift= 0.000 + RMSDP=3.00D-09 MaxDP=2.76D-07 DE=-9.35D-10 OVMax= 6.29D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21353450 A.U. after 11 cycles + NFock= 11 Conv=0.30D-08 -V/T= 2.0042 + KE= 3.689826349639D+03 PE=-3.515614428641D+04 EE= 1.451352562523D+04 + Leave Link 502 at Thu Oct 7 14:38:56 2021, MaxMem= 4294967296 cpu: 22883.7 elap: 1502.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 265 + Leave Link 701 at Thu Oct 7 14:40:04 2021, MaxMem= 4294967296 cpu: 884.8 elap: 67.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 14:40:05 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 14:44:27 2021, MaxMem= 4294967296 cpu: 3925.1 elap: 262.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.55796810D+00 3.05497552D-01-1.40637564D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000118644 -0.000123471 -0.000262911 + 2 6 -0.000018597 -0.000270923 -0.000120409 + 3 6 0.000056610 0.000617153 0.000073543 + 4 6 0.000134760 -0.000057347 0.000077391 + 5 6 -0.000421421 0.000085307 0.000273911 + 6 6 -0.000015533 -0.000039430 0.000129454 + 7 1 -0.000005985 -0.000029983 0.000005280 + 8 1 -0.000013219 -0.000004438 0.000008874 + 9 1 -0.000158382 -0.000096504 0.000507832 + 10 1 0.000082068 -0.000118338 -0.000051088 + 11 8 0.000581893 -0.000542489 -0.000289020 + 12 6 -0.000895249 0.000063914 -0.001003741 + 13 1 0.000138842 0.000005673 -0.000303527 + 14 1 -0.000390629 -0.000127078 0.000034547 + 15 17 0.023090358 -0.007159110 0.007517931 + 16 6 0.000227162 0.000298167 -0.000298187 + 17 7 0.000541520 -0.000327197 0.000271760 + 18 1 0.000143767 -0.000328863 -0.000161189 + 19 7 -0.002079514 -0.001176631 0.000857345 + 20 1 0.000302203 0.000110446 0.000276661 + 21 6 0.000198063 0.000662504 -0.000856942 + 22 6 0.000114291 -0.000361164 0.000014417 + 23 1 -0.000204421 0.000453951 -0.000255170 + 24 6 0.000025786 -0.000204293 -0.000303174 + 25 6 -0.000154239 -0.000129672 -0.000115210 + 26 1 0.000092690 -0.000154967 0.000249102 + 27 1 0.000030808 -0.000042053 -0.000003522 + 28 6 0.000200941 0.000076004 0.000037777 + 29 1 0.000073619 0.000017171 0.000021340 + 30 1 0.000079944 0.000229994 -0.000468114 + 31 1 0.000002457 -0.000057512 0.000036308 + 32 1 0.000052679 -0.000001043 -0.000055016 + 33 1 0.000006642 -0.000027775 -0.000028199 + 34 1 -0.000006104 -0.000011459 0.000006276 + 35 6 0.001379578 -0.000942115 0.000308934 + 36 1 0.000339740 -0.000157686 -0.000289670 + 37 6 0.000163323 -0.002732902 -0.001646075 + 38 6 0.000157023 0.000133334 -0.000376340 + 39 6 0.000126205 -0.000212628 0.000041534 + 40 1 0.000001851 -0.000048072 -0.000074250 + 41 1 -0.000072471 -0.000025293 -0.000014700 + 42 1 0.000065008 -0.000065053 -0.000029165 + 43 6 -0.000617866 0.000194702 -0.000101486 + 44 1 -0.000277697 -0.000202528 0.000120347 + 45 1 -0.000036253 -0.000414363 -0.000012036 + 46 1 -0.000021767 -0.000022990 -0.000119271 + 47 6 -0.000148463 0.000068021 -0.000119254 + 48 1 -0.000068434 -0.000011880 0.000065963 + 49 1 -0.000077466 0.000035365 0.000089200 + 50 1 0.000034632 -0.000023080 -0.000054223 + 51 8 -0.001499763 0.005744797 0.005545457 + 52 6 0.000548274 -0.000181381 -0.000727339 + 53 6 0.000300326 -0.000272136 -0.000093392 + 54 6 -0.000358449 0.000200594 -0.000008069 + 55 6 0.000384928 0.000174951 -0.000180652 + 56 1 0.000088262 0.000144462 -0.000007987 + 57 1 -0.000105067 -0.000013352 0.000179157 + 58 1 -0.000045505 0.000072382 0.000049185 + 59 1 -0.000004793 0.000051366 -0.000092343 + 60 1 -0.000026285 0.000008285 -0.000051665 + 61 1 0.000213409 0.000049329 -0.000088663 + 62 7 -0.000803696 0.000738934 -0.001090622 + 63 6 0.000495724 -0.000342733 -0.000247395 + 64 1 0.000357756 -0.000110171 -0.000367783 + 65 1 0.000075886 0.000159303 -0.000160739 + 66 1 0.000026062 -0.000000642 0.000018560 + 67 6 0.000469606 -0.000496816 -0.000321829 + 68 6 -0.000123030 -0.000073186 0.000051172 + 69 6 0.000198874 0.000039015 -0.000068685 + 70 6 -0.000305336 0.000208647 -0.000150479 + 71 1 -0.000247550 0.000113985 0.000042385 + 72 6 -0.000159595 -0.000062470 -0.000156525 + 73 1 0.000096280 0.000009785 0.000308858 + 74 6 0.000197970 -0.000252957 0.000005357 + 75 1 0.000138584 -0.000085491 -0.000029075 + 76 7 0.000467942 0.000626416 -0.000685586 + 77 6 -0.001362442 0.000443459 -0.000271749 + 78 6 0.000419174 0.000036021 0.000279334 + 79 6 0.000484142 -0.000357825 0.000356919 + 80 6 -0.000662471 0.000019008 0.000275510 + 81 1 -0.000018435 0.000035269 -0.000026098 + 82 6 -0.000424124 0.000095472 0.000294488 + 83 1 -0.000119647 -0.000016228 -0.000039681 + 84 1 -0.000274823 -0.000001321 0.000336916 + 85 1 -0.000230944 -0.000123430 0.000138806 + 86 6 0.000298589 -0.000326066 0.000213327 + 87 8 0.000190349 0.000735881 0.001319906 + 88 6 0.000304244 -0.000046122 -0.000019384 + 89 1 -0.000021634 0.000094266 -0.000011170 + 90 1 0.000045544 -0.000098886 0.000065779 + 91 6 -0.000245542 0.000167470 0.000050026 + 92 1 0.000041903 0.000047744 0.000026115 + 93 1 0.000450176 0.000149754 -0.000003243 + 94 1 -0.000039737 0.000014627 0.000017265 + 95 8 0.000051086 0.000352974 -0.000413066 + 96 6 0.000307432 -0.000843396 -0.000090462 + 97 6 -0.000304878 0.000435552 -0.000900849 + 98 6 -0.000416157 -0.000161803 -0.000019877 + 99 6 -0.000053874 -0.000556114 0.000413734 + 100 1 0.000249566 -0.000080555 -0.000318032 + 101 6 0.000508028 0.000282335 -0.000036917 + 102 1 0.000190359 0.000315611 -0.000008879 + 103 6 0.000285133 -0.000069617 -0.000338014 + 104 6 0.000367330 0.000201812 0.000126562 + 105 1 0.000051415 0.000021425 0.000024091 + 106 6 -0.000129632 0.000073591 0.000391083 + 107 1 -0.000014669 0.000214738 0.000113584 + 108 6 -0.000154516 -0.000170641 -0.000042522 + 109 6 -0.000023187 0.000087528 0.000050232 + 110 1 -0.000050073 -0.000151476 -0.000111245 + 111 1 0.000003170 0.000010421 0.000013958 + 112 1 -0.000076427 -0.000052389 -0.000000474 + 113 6 0.000083867 -0.000521332 0.000180843 + 114 1 0.000086677 -0.000397815 0.000306952 + 115 16 0.000449226 0.000139995 0.000697176 + 116 6 0.004877195 0.009251951 0.006625387 + 117 1 -0.000133517 -0.000161817 0.000099549 + 118 8 0.001659193 0.000269820 -0.000096350 + 119 6 -0.004316107 -0.008809037 -0.004801653 + 120 1 -0.000107967 -0.000316243 0.000532529 + 121 6 0.005024235 0.016063715 0.002559367 + 122 6 -0.000711575 -0.000766988 -0.000172850 + 123 1 0.000323128 0.000230116 0.000237826 + 124 1 0.000137644 0.000408907 0.000249840 + 125 1 0.000171324 -0.000166113 -0.000126401 + 126 6 -0.001562745 0.000138810 -0.000298034 + 127 1 -0.001135702 -0.000486906 -0.000162197 + 128 1 -0.026873521 -0.008276348 -0.012148092 + 129 1 0.000417580 0.000970525 0.000284346 + 130 1 -0.001506095 -0.001472438 -0.001127162 + 131 6 0.000062454 -0.000064336 -0.000154441 + 132 6 0.000089046 0.000037385 0.000147480 + 133 1 0.000346069 -0.000097871 0.000237207 + 134 1 -0.000074658 0.000007366 -0.000012710 + 135 6 0.000026304 -0.000037314 -0.000243669 + 136 6 -0.000193653 0.000072935 -0.000070017 + 137 1 -0.000014385 -0.000034900 0.000105557 + 138 1 -0.000008655 -0.000013452 0.000008402 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026873521 RMS 0.002342425 + Leave Link 716 at Thu Oct 7 14:44:27 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021760363 RMS 0.001594087 + Search for a local minimum. + Step number 33 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11758D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 32 33 + DE= -1.00D-03 DEPred=-1.55D-03 R= 6.49D-01 + TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 3.5676D-01 1.0724D+00 + Trust test= 6.49D-01 RLast= 3.57D-01 DXMaxT set to 3.57D-01 + ITU= 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 + ITU= 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00182 0.00235 0.00257 0.00269 0.00274 + Eigenvalues --- 0.00339 0.00380 0.00429 0.00447 0.00503 + Eigenvalues --- 0.00523 0.00604 0.00630 0.00687 0.00856 + Eigenvalues --- 0.00896 0.00978 0.01014 0.01102 0.01183 + Eigenvalues --- 0.01237 0.01305 0.01317 0.01329 0.01386 + Eigenvalues --- 0.01418 0.01496 0.01515 0.01536 0.01621 + Eigenvalues --- 0.01658 0.01706 0.01755 0.01764 0.01769 + Eigenvalues --- 0.01784 0.01789 0.01793 0.01812 0.01819 + Eigenvalues --- 0.01846 0.01906 0.01919 0.01966 0.01978 + Eigenvalues --- 0.01990 0.01999 0.02000 0.02010 0.02012 + Eigenvalues --- 0.02030 0.02054 0.02056 0.02078 0.02089 + Eigenvalues --- 0.02102 0.02111 0.02117 0.02124 0.02134 + Eigenvalues --- 0.02135 0.02138 0.02148 0.02151 0.02154 + Eigenvalues --- 0.02160 0.02164 0.02171 0.02175 0.02178 + Eigenvalues --- 0.02182 0.02191 0.02213 0.02223 0.02250 + Eigenvalues --- 0.02262 0.02282 0.02454 0.02646 0.02725 + Eigenvalues --- 0.02756 0.02811 0.02936 0.03135 0.03524 + Eigenvalues --- 0.03605 0.03685 0.03724 0.03874 0.04140 + Eigenvalues --- 0.04168 0.04250 0.04377 0.04514 0.04599 + Eigenvalues --- 0.04667 0.04735 0.04773 0.04866 0.04892 + Eigenvalues --- 0.04943 0.05055 0.05102 0.05140 0.05159 + Eigenvalues --- 0.05261 0.05312 0.05333 0.05393 0.05397 + Eigenvalues --- 0.05405 0.05474 0.05485 0.05539 0.05574 + Eigenvalues --- 0.05586 0.05613 0.05647 0.05655 0.05679 + Eigenvalues --- 0.05703 0.05735 0.05756 0.05788 0.05805 + Eigenvalues --- 0.05848 0.05912 0.06084 0.06334 0.06371 + Eigenvalues --- 0.06386 0.06629 0.06783 0.06858 0.06969 + Eigenvalues --- 0.07065 0.07105 0.07281 0.07565 0.07698 + Eigenvalues --- 0.07723 0.07928 0.07959 0.07966 0.08256 + Eigenvalues --- 0.08346 0.08419 0.08498 0.08647 0.08917 + Eigenvalues --- 0.09214 0.09358 0.09585 0.10477 0.10775 + Eigenvalues --- 0.10877 0.11233 0.11240 0.11624 0.11683 + Eigenvalues --- 0.12012 0.12134 0.12959 0.13554 0.13726 + Eigenvalues --- 0.14392 0.14755 0.15106 0.15582 0.15693 + Eigenvalues --- 0.15848 0.15928 0.15953 0.15970 0.15977 + Eigenvalues --- 0.15988 0.15989 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16007 + Eigenvalues --- 0.16012 0.16018 0.16037 0.16041 0.16078 + Eigenvalues --- 0.16210 0.16514 0.16555 0.17043 0.17992 + Eigenvalues --- 0.18272 0.18829 0.19729 0.19951 0.20182 + Eigenvalues --- 0.20549 0.21528 0.21612 0.21982 0.21990 + Eigenvalues --- 0.21999 0.22002 0.22231 0.22318 0.22475 + Eigenvalues --- 0.22629 0.22683 0.22743 0.23324 0.23424 + Eigenvalues --- 0.23487 0.23615 0.23738 0.23841 0.24342 + Eigenvalues --- 0.24383 0.24457 0.24620 0.24741 0.24749 + Eigenvalues --- 0.24838 0.24911 0.24962 0.24986 0.25159 + Eigenvalues --- 0.25449 0.25575 0.26102 0.26496 0.27173 + Eigenvalues --- 0.27441 0.27757 0.28206 0.28376 0.28497 + Eigenvalues --- 0.28649 0.28790 0.29027 0.29050 0.29219 + Eigenvalues --- 0.29327 0.29451 0.29506 0.29512 0.29827 + Eigenvalues --- 0.30490 0.31127 0.31397 0.32313 0.33115 + Eigenvalues --- 0.33422 0.33521 0.33528 0.33596 0.33660 + Eigenvalues --- 0.33699 0.33743 0.33859 0.33873 0.33879 + Eigenvalues --- 0.33895 0.33900 0.33909 0.33926 0.33929 + Eigenvalues --- 0.33930 0.33944 0.33950 0.33966 0.34008 + Eigenvalues --- 0.34008 0.34012 0.34022 0.34037 0.34055 + Eigenvalues --- 0.34071 0.34107 0.34122 0.34129 0.34140 + Eigenvalues --- 0.34145 0.34165 0.34171 0.34207 0.34210 + Eigenvalues --- 0.34224 0.34266 0.34306 0.34339 0.34345 + Eigenvalues --- 0.34380 0.34462 0.34554 0.34572 0.34642 + Eigenvalues --- 0.34670 0.34728 0.34802 0.34833 0.34887 + Eigenvalues --- 0.34892 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.35007 0.35015 0.35022 0.35026 0.35075 + Eigenvalues --- 0.35094 0.35118 0.35150 0.35197 0.35205 + Eigenvalues --- 0.35447 0.35484 0.35537 0.35590 0.35660 + Eigenvalues --- 0.36091 0.36410 0.36461 0.36687 0.36795 + Eigenvalues --- 0.37020 0.37145 0.38482 0.38707 0.39307 + Eigenvalues --- 0.39441 0.39698 0.39819 0.40130 0.40322 + Eigenvalues --- 0.40822 0.40956 0.41654 0.41849 0.41900 + Eigenvalues --- 0.42045 0.42354 0.42540 0.42723 0.42774 + Eigenvalues --- 0.42882 0.43153 0.43739 0.44645 0.45089 + Eigenvalues --- 0.45205 0.46020 0.46489 0.46941 0.47517 + Eigenvalues --- 0.47616 0.47849 0.47942 0.48217 0.48969 + Eigenvalues --- 0.49083 0.49137 0.49258 0.49627 0.49714 + Eigenvalues --- 0.51053 0.53249 0.54188 0.55057 0.55443 + Eigenvalues --- 0.59099 0.62348 0.74102 0.85792 0.95233 + Eigenvalues --- 2.05687 2.63603 4.76583 10.42223 23.53616 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-2.70836318D-03 EMin= 1.82433884D-03 + Quartic linear search produced a step of -0.22442. + Iteration 1 RMS(Cart)= 0.10792925 RMS(Int)= 0.00177022 + Iteration 2 RMS(Cart)= 0.00647196 RMS(Int)= 0.00004070 + Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00004046 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004046 + Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000303 + Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000339 + Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000377 + Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000398 + ITry= 1 IFail=0 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 3.57D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63433 0.00015 -0.00008 0.00002 -0.00005 2.63428 + R2 2.64192 -0.00007 -0.00026 0.00002 -0.00023 2.64169 + R3 2.05709 0.00002 0.00001 0.00003 0.00004 2.05713 + R4 2.63663 0.00030 -0.00008 0.00089 0.00081 2.63744 + R5 2.05580 0.00000 0.00001 -0.00004 -0.00003 2.05577 + R6 2.64792 -0.00102 -0.00013 -0.00019 -0.00036 2.64756 + R7 2.59798 -0.00091 -0.00042 0.00002 -0.00039 2.59759 + R8 2.63953 -0.00037 -0.00070 0.00124 0.00053 2.64007 + R9 2.85954 -0.00014 0.00046 -0.00185 -0.00142 2.85812 + R10 2.63386 0.00022 0.00026 -0.00018 0.00007 2.63393 + R11 2.05081 -0.00033 -0.00045 0.00133 0.00088 2.05169 + R12 2.05648 0.00012 -0.00006 0.00010 0.00004 2.05653 + R13 2.71738 0.00036 -0.00036 0.00112 0.00082 2.71820 + R14 2.07268 0.00031 0.00020 -0.00161 -0.00142 2.07126 + R15 2.06598 -0.00013 -0.00006 -0.00022 -0.00028 2.06570 + R16 2.87975 -0.00035 -0.00010 -0.00742 -0.00751 2.87224 + R17 5.44776 -0.00554 0.00311 -0.01385 -0.01063 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-0.01315 0.03288 0.01972 -3.14034 + D384 -1.08854 0.00122 -0.01238 0.02919 0.01681 -1.07173 + D385 3.10031 -0.00033 -0.01116 0.01305 0.00187 3.10219 + D386 -1.13372 -0.00007 -0.01220 0.01921 0.00700 -1.12672 + D387 0.93779 -0.00019 -0.01143 0.01553 0.00409 0.94189 + D388 -0.70515 -0.00157 -0.01134 0.02782 0.01649 -0.68866 + D389 1.34400 -0.00131 -0.01239 0.03399 0.02162 1.36562 + D390 -2.86767 -0.00143 -0.01161 0.03031 0.01871 -2.84896 + D391 2.14705 -0.00133 0.00119 -0.00575 -0.00458 2.14247 + D392 -2.08334 -0.00186 0.00085 -0.00463 -0.00380 -2.08714 + D393 -0.01191 -0.00155 0.00041 -0.00355 -0.00318 -0.01509 + D394 -0.33915 0.00002 0.00443 -0.02416 -0.01976 -0.35890 + D395 1.71365 -0.00051 0.00409 -0.02304 -0.01897 1.69467 + D396 -2.49811 -0.00019 0.00365 -0.02196 -0.01836 -2.51647 + D397 3.13191 -0.00002 -0.00016 -0.00360 -0.00376 3.12815 + D398 -0.00970 -0.00003 0.00003 -0.00538 -0.00535 -0.01505 + D399 -0.01184 0.00008 0.00100 -0.00091 0.00009 -0.01175 + D400 3.12973 0.00006 0.00118 -0.00268 -0.00150 3.12824 + D401 -0.01474 0.00006 0.00053 0.00195 0.00248 -0.01227 + D402 3.13662 0.00000 0.00006 0.00068 0.00074 3.13736 + D403 3.12683 0.00005 0.00071 0.00019 0.00090 3.12772 + D404 -0.00499 -0.00001 0.00024 -0.00108 -0.00084 -0.00584 + D405 0.01852 -0.00002 -0.00023 0.00176 0.00153 0.02005 + D406 -3.13288 0.00005 0.00024 0.00303 0.00327 -3.12961 + D407 -3.12485 -0.00011 -0.00074 -0.00384 -0.00459 -3.12944 + D408 0.00693 -0.00004 -0.00027 -0.00257 -0.00285 0.00408 + Item Value Threshold Converged? + Maximum Force 0.011202 0.000450 NO + RMS Force 0.001176 0.000300 NO + Maximum Displacement 0.582273 0.001800 NO + RMS Displacement 0.112165 0.001200 NO + Predicted change in Energy=-1.616510D-03 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 14:44:43 2021, MaxMem= 4294967296 cpu: 201.7 elap: 15.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 9.75D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.683236 -5.102788 -2.096208 + 2 6 0 -3.824616 -4.053518 -3.003002 + 3 6 0 -3.070162 -2.892074 -2.830524 + 4 6 0 -2.167397 -2.766464 -1.766511 + 5 6 0 -2.056433 -3.819047 -0.854622 + 6 6 0 -2.809974 -4.981080 -1.011410 + 7 1 0 -4.268357 -6.011012 -2.229568 + 8 1 0 -4.516711 -4.111148 -3.840340 + 9 1 0 -1.367123 -3.710775 -0.022823 + 10 1 0 -2.710392 -5.793378 -0.294067 + 11 8 0 -3.236110 -1.858256 -3.721121 + 12 6 0 -3.171902 -0.576916 -3.070681 + 13 1 0 -3.926757 -0.561218 -2.276136 + 14 1 0 -3.438183 0.166685 -3.826372 + 15 17 0 -1.293615 2.229887 -3.734430 + 16 6 0 -0.709737 3.100501 0.379676 + 17 7 0 -1.895409 2.631095 -0.087202 + 18 1 0 -1.933664 2.333401 -1.057140 + 19 7 0 0.310720 2.979383 -0.505652 + 20 1 0 0.065325 2.529964 -1.383075 + 21 6 0 1.468076 3.866656 -0.610928 + 22 6 0 1.259382 4.736531 -1.863403 + 23 1 0 1.470597 4.500708 0.275550 + 24 6 0 3.985381 3.889980 -1.171845 + 25 6 0 2.474730 5.582835 -2.231404 + 26 1 0 1.021047 4.075648 -2.712403 + 27 1 0 0.371132 5.359152 -1.695950 + 28 6 0 3.694539 4.687612 -2.439566 + 29 1 0 4.836169 3.211947 -1.315074 + 30 1 0 4.278961 4.583839 -0.375464 + 31 1 0 2.256443 6.161688 -3.138073 + 32 1 0 2.681674 6.312051 -1.432865 + 33 1 0 4.576797 5.281350 -2.711554 + 34 1 0 3.505060 4.001094 -3.279706 + 35 6 0 -3.104616 2.484344 0.706553 + 36 1 0 -2.993561 3.161129 1.553675 + 37 6 0 -3.158765 1.038398 1.204554 + 38 6 0 -4.393228 2.935719 -0.049063 + 39 6 0 -5.590755 2.742615 0.893603 + 40 1 0 -5.737501 1.686835 1.155424 + 41 1 0 -5.462920 3.313705 1.821994 + 42 1 0 -6.509691 3.095028 0.408309 + 43 6 0 -4.641199 2.141106 -1.334652 + 44 1 0 -3.829757 2.266394 -2.060253 + 45 1 0 -4.757025 1.073357 -1.127081 + 46 1 0 -5.558363 2.502496 -1.818003 + 47 6 0 -4.243223 4.429460 -0.379599 + 48 1 0 -4.076829 5.021467 0.529790 + 49 1 0 -3.400703 4.609329 -1.057190 + 50 1 0 -5.154548 4.798895 -0.867061 + 51 8 0 -3.001401 0.102134 0.400370 + 52 6 0 -3.405049 -0.556559 3.075386 + 53 6 0 -3.469476 1.867842 3.562598 + 54 6 0 -3.691680 -0.282940 4.576853 + 55 6 0 -3.134557 1.111738 4.844595 + 56 1 0 -4.489597 2.272499 3.595916 + 57 1 0 -2.767590 2.681002 3.357124 + 58 1 0 -4.778996 -0.287323 4.734045 + 59 1 0 -3.255996 -1.062530 5.208945 + 60 1 0 -3.575773 1.587220 5.727120 + 61 1 0 -2.048639 1.077865 4.991525 + 62 7 0 -3.375670 0.829316 2.514838 + 63 6 0 -4.544572 -1.376340 2.456439 + 64 1 0 -4.320571 -1.672884 1.430416 + 65 1 0 -4.734706 -2.271633 3.058927 + 66 1 0 -5.460926 -0.774198 2.461387 + 67 6 0 -2.021616 -1.190679 2.914927 + 68 6 0 -1.871170 -2.552277 2.757448 + 69 6 0 -0.855363 -0.379577 2.985910 + 70 6 0 -0.589503 -3.153358 2.669286 + 71 1 0 -2.737990 -3.202038 2.675717 + 72 6 0 0.401195 -0.931766 2.938561 + 73 1 0 -0.948462 0.701191 3.061349 + 74 6 0 0.574830 -2.331198 2.781781 + 75 1 0 1.278403 -0.288420 2.994536 + 76 7 0 3.138932 2.344330 0.539415 + 77 6 0 3.489387 1.005909 0.558373 + 78 6 0 3.449667 2.923735 1.780041 + 79 6 0 4.011611 0.725042 1.821470 + 80 6 0 3.975334 1.934439 2.573642 + 81 1 0 4.323835 2.054451 3.592339 + 82 6 0 3.238432 4.351506 2.164697 + 83 1 0 3.704684 4.510556 3.142881 + 84 1 0 3.694847 5.061609 1.465405 + 85 1 0 2.173596 4.594128 2.257605 + 86 6 0 4.638700 -0.502661 2.311936 + 87 8 0 4.785404 -1.441985 1.352779 + 88 6 0 5.392671 -2.696807 1.726348 + 89 1 0 6.464087 -2.529873 1.896055 + 90 1 0 4.960080 -3.039958 2.672562 + 91 6 0 5.131544 -3.663727 0.594311 + 92 1 0 5.580918 -4.637850 0.823886 + 93 1 0 4.054795 -3.799776 0.440073 + 94 1 0 5.564247 -3.291891 -0.342306 + 95 8 0 4.985166 -0.680621 3.469350 + 96 6 0 3.267948 0.057170 -0.549838 + 97 6 0 2.435026 -1.026764 -0.346669 + 98 6 0 3.986122 0.153032 -1.773897 + 99 6 0 2.310158 -2.053919 -1.311089 + 100 1 0 1.863688 -1.109864 0.570590 + 101 6 0 3.858003 -0.810953 -2.746147 + 102 1 0 4.666091 0.987734 -1.931280 + 103 6 0 1.500054 -3.197639 -1.079775 + 104 6 0 3.021632 -1.941861 -2.547839 + 105 1 0 4.414235 -0.722860 -3.678383 + 106 6 0 1.372663 -4.172630 -2.041106 + 107 1 0 0.980584 -3.279840 -0.130547 + 108 6 0 2.864666 -2.962887 -3.522822 + 109 6 0 2.054272 -4.049301 -3.277465 + 110 1 0 0.737393 -5.036925 -1.857358 + 111 1 0 3.398296 -2.875502 -4.468506 + 112 1 0 1.939354 -4.823631 -4.034140 + 113 6 0 2.781734 3.054039 -0.700106 + 114 1 0 2.603370 2.269084 -1.443092 + 115 16 0 -0.527059 3.793253 1.921457 + 116 6 0 -1.227395 -1.583195 -1.705021 + 117 1 0 -0.321208 -1.903418 -2.234994 + 118 8 0 -0.788925 -1.274839 -0.401218 + 119 6 0 -1.808539 -0.297568 -2.459630 + 120 1 0 -1.949948 0.423378 -1.654317 + 121 6 0 -0.763637 0.222090 -3.421603 + 122 6 0 -0.721363 -0.381888 -4.796780 + 123 1 0 0.045434 0.100555 -5.410810 + 124 1 0 -0.446971 -1.441080 -4.679759 + 125 1 0 -1.685048 -0.343107 -5.309114 + 126 6 0 0.586823 0.558665 -2.825811 + 127 1 0 1.397518 0.003283 -3.303698 + 128 1 0 0.609417 1.620895 -3.088207 + 129 1 0 0.632887 0.393390 -1.746281 + 130 1 0 -1.531416 -0.868235 0.101706 + 131 6 0 1.854484 -2.937524 2.706088 + 132 6 0 1.982738 -4.289838 2.487716 + 133 1 0 2.732396 -2.311953 2.822537 + 134 1 0 2.970812 -4.740900 2.419239 + 135 6 0 -0.425265 -4.548737 2.453411 + 136 6 0 0.831219 -5.102709 2.352780 + 137 1 0 -1.312566 -5.174064 2.361196 + 138 1 0 0.944091 -6.170824 2.176276 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376523 0.0350637 0.0304542 + Leave Link 202 at Thu Oct 7 14:44:43 2021, MaxMem= 4294967296 cpu: 6.9 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13273.2979883600 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4043692023 Hartrees. + Nuclear repulsion after empirical dispersion term = 13272.8936191577 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7254 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.38D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 605 + GePol: Fraction of low-weight points (<1% of avg) = 8.34% + GePol: Cavity surface area = 894.948 Ang**2 + GePol: Cavity volume = 1281.521 Ang**3 + Leave Link 301 at Thu Oct 7 14:44:44 2021, MaxMem= 4294967296 cpu: 4.2 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1223 1223 1223 1223 1223 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 14:45:04 2021, MaxMem= 4294967296 cpu: 290.4 elap: 20.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 14:45:08 2021, MaxMem= 4294967296 cpu: 10.1 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999386 -0.012405 -0.000770 0.032744 Ang= -4.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.09729935513 + Leave Link 401 at Thu Oct 7 14:45:43 2021, MaxMem= 4294967296 cpu: 479.3 elap: 34.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157861548. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 1813. + Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 4634 1813. + Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1813. + Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 6957 2774. + E= -3705.14435279066 + DIIS: error= 3.52D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.14435279066 IErMin= 1 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-02 BMatP= 4.03D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.501 Goal= None Shift= 0.000 + GapD= 0.501 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=3.05D-04 MaxDP=1.78D-02 OVMax= 2.75D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.05D-04 CP: 9.99D-01 + E= -3705.21176354533 Delta-E= -0.067410754673 Rises=F Damp=F + DIIS: error= 5.42D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21176354533 IErMin= 2 ErrMin= 5.42D-04 + ErrMax= 5.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-04 BMatP= 4.03D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 + Coeff-Com: -0.610D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.607D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=3.33D-03 DE=-6.74D-02 OVMax= 6.23D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.36D-05 CP: 9.99D-01 1.06D+00 + E= -3705.21214642256 Delta-E= -0.000382877231 Rises=F Damp=F + DIIS: error= 5.92D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21214642256 IErMin= 2 ErrMin= 5.42D-04 + ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-04 BMatP= 4.14D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 + Coeff-Com: -0.400D-01 0.603D+00 0.437D+00 + Coeff-En: 0.000D+00 0.165D+00 0.835D+00 + Coeff: -0.397D-01 0.600D+00 0.439D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.45D-05 MaxDP=2.66D-03 DE=-3.83D-04 OVMax= 5.46D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.79D-05 CP: 9.99D-01 1.06D+00 6.19D-01 + E= -3705.21254717205 Delta-E= -0.000400749490 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21254717205 IErMin= 4 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 4.14D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: -0.118D-01 0.157D+00 0.248D+00 0.607D+00 + Coeff-En: 0.000D+00 0.000D+00 0.544D-01 0.946D+00 + Coeff: -0.117D-01 0.157D+00 0.247D+00 0.607D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.46D-06 MaxDP=1.00D-03 DE=-4.01D-04 OVMax= 1.52D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.53D-06 CP: 9.99D-01 1.06D+00 6.90D-01 7.54D-01 + E= -3705.21257949470 Delta-E= -0.000032322645 Rises=F Damp=F + DIIS: error= 7.30D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21257949470 IErMin= 5 ErrMin= 7.30D-05 + ErrMax= 7.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 4.34D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-02 0.818D-02 0.947D-01 0.398D+00 0.501D+00 + Coeff: -0.143D-02 0.818D-02 0.947D-01 0.398D+00 0.501D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.46D-06 MaxDP=4.88D-04 DE=-3.23D-05 OVMax= 6.64D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.13D-06 CP: 9.99D-01 1.07D+00 6.95D-01 8.21D-01 6.27D-01 + E= -3705.21258879741 Delta-E= -0.000009302712 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21258879741 IErMin= 6 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 1.09D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D-03-0.129D-01 0.269D-01 0.159D+00 0.285D+00 0.541D+00 + Coeff: 0.443D-03-0.129D-01 0.269D-01 0.159D+00 0.285D+00 0.541D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.26D-04 DE=-9.30D-06 OVMax= 2.40D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.57D-07 CP: 9.99D-01 1.07D+00 7.01D-01 8.31D-01 6.38D-01 + CP: 5.91D-01 + E= -3705.21258948925 Delta-E= -0.000000691838 Rises=F Damp=F + DIIS: error= 5.78D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21258948925 IErMin= 7 ErrMin= 5.78D-06 + ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-08 BMatP= 8.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.415D-03-0.874D-02 0.647D-02 0.543D-01 0.119D+00 0.320D+00 + Coeff-Com: 0.508D+00 + Coeff: 0.415D-03-0.874D-02 0.647D-02 0.543D-01 0.119D+00 0.320D+00 + Coeff: 0.508D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=3.99D-05 DE=-6.92D-07 OVMax= 1.08D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.14D-07 CP: 9.99D-01 1.07D+00 7.03D-01 8.31D-01 6.45D-01 + CP: 6.36D-01 6.19D-01 + E= -3705.21258958438 Delta-E= -0.000000095133 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21258958438 IErMin= 8 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 9.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-03-0.295D-02 0.302D-03 0.968D-02 0.279D-01 0.992D-01 + Coeff-Com: 0.250D+00 0.615D+00 + Coeff: 0.158D-03-0.295D-02 0.302D-03 0.968D-02 0.279D-01 0.992D-01 + Coeff: 0.250D+00 0.615D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=1.31D-05 DE=-9.51D-08 OVMax= 2.88D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.71D-08 CP: 9.99D-01 1.07D+00 7.02D-01 8.32D-01 6.47D-01 + CP: 6.46D-01 6.67D-01 7.54D-01 + E= -3705.21258958908 Delta-E= -0.000000004693 Rises=F Damp=F + DIIS: error= 6.52D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21258958908 IErMin= 9 ErrMin= 6.52D-07 + ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-10 BMatP= 6.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-04-0.345D-03-0.699D-03-0.223D-02-0.137D-02 0.874D-02 + Coeff-Com: 0.638D-01 0.331D+00 0.602D+00 + Coeff: 0.261D-04-0.345D-03-0.699D-03-0.223D-02-0.137D-02 0.874D-02 + Coeff: 0.638D-01 0.331D+00 0.602D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.92D-08 MaxDP=4.07D-06 DE=-4.69D-09 OVMax= 8.40D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.76D-08 CP: 9.99D-01 1.07D+00 7.02D-01 8.32D-01 6.48D-01 + CP: 6.48D-01 6.76D-01 8.21D-01 7.38D-01 + E= -3705.21258959141 Delta-E= -0.000000002339 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21258959141 IErMin=10 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 9.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-05 0.150D-03-0.433D-03-0.238D-02-0.406D-02-0.668D-02 + Coeff-Com: 0.680D-02 0.117D+00 0.345D+00 0.545D+00 + Coeff: -0.313D-05 0.150D-03-0.433D-03-0.238D-02-0.406D-02-0.668D-02 + Coeff: 0.680D-02 0.117D+00 0.345D+00 0.545D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=1.35D-06 DE=-2.34D-09 OVMax= 3.76D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 8.68D-09 CP: 9.99D-01 1.07D+00 7.02D-01 8.32D-01 6.48D-01 + CP: 6.48D-01 6.80D-01 8.36D-01 7.84D-01 6.13D-01 + E= -3705.21258959139 Delta-E= 0.000000000025 Rises=F Damp=F + DIIS: error= 6.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.21258959141 IErMin=11 ErrMin= 6.15D-08 + ErrMax= 6.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.48D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-05 0.118D-03-0.191D-03-0.117D-02-0.223D-02-0.459D-02 + Coeff-Com: -0.159D-02 0.385D-01 0.146D+00 0.307D+00 0.518D+00 + Coeff: -0.406D-05 0.118D-03-0.191D-03-0.117D-02-0.223D-02-0.459D-02 + Coeff: -0.159D-02 0.385D-01 0.146D+00 0.307D+00 0.518D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.77D-09 MaxDP=4.89D-07 DE= 2.55D-11 OVMax= 1.21D-06 + + Error on total polarization charges = 0.01457 + SCF Done: E(RB3LYP) = -3705.21258959 A.U. after 11 cycles + NFock= 11 Conv=0.48D-08 -V/T= 2.0042 + KE= 3.689845797167D+03 PE=-3.520677621087D+04 EE= 1.453882420495D+04 + Leave Link 502 at Thu Oct 7 15:10:21 2021, MaxMem= 4294967296 cpu: 22814.9 elap: 1478.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 275 + Leave Link 701 at Thu Oct 7 15:10:44 2021, MaxMem= 4294967296 cpu: 372.2 elap: 23.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 15:10:44 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 15:14:58 2021, MaxMem= 4294967296 cpu: 4052.7 elap: 253.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.74365946D+00 2.42757396D-01-1.45557759D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000058963 0.000046109 0.000195573 + 2 6 0.000111855 -0.000298017 0.000054803 + 3 6 -0.000427814 0.000626078 0.000323014 + 4 6 0.000444469 0.000402026 0.000745205 + 5 6 0.000278428 0.000038850 -0.000570943 + 6 6 -0.000063591 0.000175734 -0.000076472 + 7 1 0.000082495 0.000045882 -0.000013648 + 8 1 0.000053230 -0.000022364 0.000005452 + 9 1 0.000000877 0.000009277 -0.000266036 + 10 1 0.000025886 -0.000067324 -0.000109737 + 11 8 0.000479291 -0.000522213 -0.000340321 + 12 6 0.000978893 -0.000539963 -0.000727105 + 13 1 0.000230900 0.000150626 -0.000089618 + 14 1 0.000058376 -0.000321879 0.000164386 + 15 17 0.023521572 -0.005568211 0.008026714 + 16 6 0.001381281 0.002977926 0.000987750 + 17 7 0.002298156 0.002402272 -0.000631306 + 18 1 0.000101241 0.000297854 0.000073342 + 19 7 -0.000488246 -0.001932722 -0.002343569 + 20 1 -0.000103178 0.001394407 -0.000556347 + 21 6 -0.001035061 -0.001664931 0.000772761 + 22 6 -0.000993508 0.000258213 0.000722104 + 23 1 0.000131767 -0.000141355 -0.001102951 + 24 6 0.000257248 0.000094673 -0.000318095 + 25 6 0.000270440 0.000355688 0.000318415 + 26 1 -0.000056584 0.000674219 -0.000590391 + 27 1 -0.000067578 0.000027300 0.000166807 + 28 6 0.000055727 -0.000187415 0.000143368 + 29 1 0.000110948 -0.000105078 -0.000000904 + 30 1 -0.000160175 0.000148257 0.000023850 + 31 1 -0.000049491 0.000229865 0.000010696 + 32 1 -0.000068117 -0.000065739 -0.000063021 + 33 1 0.000006562 0.000077710 -0.000019232 + 34 1 -0.000037464 -0.000049167 0.000068098 + 35 6 -0.001699746 -0.000168292 -0.000194690 + 36 1 -0.001615910 0.000105113 0.001223828 + 37 6 0.003286887 -0.000800103 -0.001437834 + 38 6 -0.000664261 0.000529140 -0.000200728 + 39 6 0.000341513 0.000241129 -0.000624206 + 40 1 0.000039200 0.000262412 0.000013686 + 41 1 0.000450490 0.000056885 0.000187420 + 42 1 -0.000246789 0.000074896 0.000036932 + 43 6 -0.000161726 -0.000297562 0.000432190 + 44 1 -0.001064362 -0.000036583 0.000789988 + 45 1 0.000130880 0.000082820 -0.000014777 + 46 1 -0.000027802 -0.000171483 -0.000027713 + 47 6 -0.000101428 -0.000277370 -0.000151045 + 48 1 0.000017360 -0.000031931 0.000059976 + 49 1 -0.000475229 -0.000308556 0.000105560 + 50 1 -0.000026617 0.000086066 0.000052611 + 51 8 -0.000209551 0.002166775 -0.001248848 + 52 6 -0.000134073 0.000573411 -0.000063941 + 53 6 -0.000184891 -0.000028976 -0.000461454 + 54 6 0.000862113 -0.000202105 -0.000267167 + 55 6 -0.000167862 -0.000000243 -0.000232176 + 56 1 -0.000168318 -0.000058151 -0.000161834 + 57 1 0.000210275 -0.000098066 -0.000876447 + 58 1 -0.000001603 -0.000044322 -0.000248117 + 59 1 -0.000006137 -0.000102368 0.000018329 + 60 1 0.000120346 -0.000072797 0.000116067 + 61 1 0.000562273 0.000116991 -0.000460587 + 62 7 -0.000122705 -0.000610600 0.000729506 + 63 6 -0.001036307 0.000501979 -0.000877025 + 64 1 -0.000349566 0.000017258 0.000599238 + 65 1 -0.000316728 -0.000370004 -0.000047826 + 66 1 -0.000151416 0.000070939 -0.000030016 + 67 6 0.000983765 -0.001822027 0.001055057 + 68 6 -0.000018433 0.000726961 0.000763311 + 69 6 -0.000826617 0.000828053 -0.000290450 + 70 6 -0.000122476 -0.000124342 0.000473604 + 71 1 0.000592036 0.000019597 0.000008055 + 72 6 -0.000226926 0.000301522 0.000635151 + 73 1 -0.000659281 -0.000829810 0.000591198 + 74 6 0.000102275 -0.000296085 0.000062302 + 75 1 -0.000268184 -0.000087661 0.000037627 + 76 7 0.000125546 0.000105066 0.000005784 + 77 6 0.001870009 -0.000830998 -0.000543335 + 78 6 -0.000947098 -0.000581868 0.000582288 + 79 6 -0.002051828 0.000833500 0.000000150 + 80 6 0.000824260 -0.000006372 0.000037162 + 81 1 0.000102987 0.000072944 -0.000056738 + 82 6 0.000495697 -0.000253674 0.000839453 + 83 1 0.000184702 -0.000006295 0.000028662 + 84 1 0.000284369 0.000091873 0.000193723 + 85 1 0.000783903 0.000257669 0.000461318 + 86 6 0.004551631 -0.001737650 -0.001043069 + 87 8 -0.001664478 0.000370224 0.000166727 + 88 6 0.000790071 -0.000362919 -0.000081798 + 89 1 -0.000084863 -0.000020944 0.000251833 + 90 1 0.000294606 0.000163910 -0.000367879 + 91 6 -0.000300194 0.000287512 0.000597242 + 92 1 -0.000054504 -0.000058055 0.000018727 + 93 1 -0.000633717 0.000288115 0.000290242 + 94 1 0.000052031 -0.000109117 0.000125283 + 95 8 -0.001446143 0.000490105 0.000390686 + 96 6 -0.000140142 -0.000683107 0.000478733 + 97 6 -0.000434519 0.000663269 0.000490582 + 98 6 -0.000606357 -0.000220840 0.000326194 + 99 6 -0.000491232 -0.000332123 -0.000288082 + 100 1 -0.000129191 -0.000059112 -0.000058123 + 101 6 -0.000617776 0.000053121 0.000150468 + 102 1 0.000072916 -0.000111089 -0.000115956 + 103 6 -0.000648149 -0.000622692 -0.000694408 + 104 6 -0.000207862 -0.000475714 -0.000594154 + 105 1 -0.000002268 -0.000022830 0.000061088 + 106 6 -0.000458388 -0.000122942 -0.000129168 + 107 1 0.000388522 0.000298170 -0.000045438 + 108 6 -0.000005870 0.000085424 0.000170677 + 109 6 0.000246285 -0.000089022 0.000121791 + 110 1 -0.000046546 0.000113170 0.000060716 + 111 1 0.000009613 0.000080185 -0.000035984 + 112 1 -0.000005572 -0.000001078 -0.000041412 + 113 6 0.000998880 0.000823041 -0.000260355 + 114 1 -0.000185936 0.000479903 -0.000404813 + 115 16 0.000158833 -0.000969877 0.000519563 + 116 6 0.002375808 0.009963064 0.003972355 + 117 1 -0.000035152 0.000431186 -0.000657370 + 118 8 -0.000388563 0.000869250 0.000659788 + 119 6 -0.003698531 -0.010945952 -0.006118828 + 120 1 0.000119130 0.000401344 0.000637165 + 121 6 0.005081352 0.014679889 0.001809028 + 122 6 -0.000711104 -0.000754830 -0.000809567 + 123 1 0.000318325 0.000241872 0.000060694 + 124 1 -0.000271582 -0.000227682 -0.000219328 + 125 1 0.000285091 -0.000163964 -0.000016588 + 126 6 -0.000994718 -0.001491597 0.000993788 + 127 1 0.000118634 0.000676888 0.000131282 + 128 1 -0.027772181 -0.009197898 -0.010841932 + 129 1 0.001145251 0.001357614 0.000796839 + 130 1 0.000079950 -0.002521994 0.003547981 + 131 6 -0.000139265 -0.000631359 0.000021997 + 132 6 -0.000007275 -0.000409408 -0.000578546 + 133 1 -0.001162067 0.000755214 -0.000062856 + 134 1 0.000606019 -0.000022520 -0.000253226 + 135 6 0.000157751 0.000196574 0.000344841 + 136 6 -0.000116301 0.000061614 -0.000102260 + 137 1 0.000000578 -0.000024291 0.000004276 + 138 1 0.000022282 0.000009006 0.000014688 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027772181 RMS 0.002380824 + Leave Link 716 at Thu Oct 7 15:14:59 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.024397484 RMS 0.002278629 + Search for a local minimum. + Step number 34 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20333D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 32 34 33 + DE= 9.45D-04 DEPred=-1.62D-03 R=-5.85D-01 + Trust test=-5.85D-01 RLast= 3.42D-01 DXMaxT set to 1.78D-01 + ITU= -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 + ITU= 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00184 0.00242 0.00257 0.00269 0.00274 + Eigenvalues --- 0.00339 0.00414 0.00429 0.00457 0.00504 + Eigenvalues --- 0.00525 0.00604 0.00631 0.00687 0.00854 + Eigenvalues --- 0.00887 0.00965 0.01003 0.01126 0.01183 + Eigenvalues --- 0.01230 0.01303 0.01312 0.01366 0.01399 + Eigenvalues --- 0.01417 0.01486 0.01510 0.01544 0.01632 + Eigenvalues --- 0.01695 0.01731 0.01756 0.01764 0.01782 + Eigenvalues --- 0.01790 0.01792 0.01809 0.01814 0.01832 + Eigenvalues --- 0.01853 0.01897 0.01942 0.01964 0.01982 + Eigenvalues --- 0.01992 0.01999 0.02001 0.02011 0.02014 + Eigenvalues --- 0.02051 0.02057 0.02072 0.02083 0.02093 + Eigenvalues --- 0.02104 0.02116 0.02124 0.02129 0.02134 + Eigenvalues --- 0.02137 0.02147 0.02149 0.02152 0.02156 + Eigenvalues --- 0.02164 0.02169 0.02171 0.02174 0.02178 + Eigenvalues --- 0.02183 0.02211 0.02213 0.02250 0.02256 + Eigenvalues --- 0.02270 0.02286 0.02600 0.02641 0.02706 + Eigenvalues --- 0.02775 0.02905 0.03127 0.03149 0.03517 + Eigenvalues --- 0.03600 0.03658 0.03685 0.03887 0.04125 + Eigenvalues --- 0.04245 0.04330 0.04382 0.04510 0.04581 + Eigenvalues --- 0.04716 0.04760 0.04782 0.04838 0.04867 + Eigenvalues --- 0.04935 0.05067 0.05115 0.05154 0.05166 + Eigenvalues --- 0.05269 0.05320 0.05345 0.05392 0.05397 + Eigenvalues --- 0.05437 0.05446 0.05510 0.05545 0.05566 + Eigenvalues --- 0.05576 0.05621 0.05639 0.05648 0.05710 + Eigenvalues --- 0.05716 0.05742 0.05757 0.05803 0.05811 + Eigenvalues --- 0.05873 0.05914 0.06079 0.06322 0.06366 + Eigenvalues --- 0.06389 0.06716 0.06852 0.06902 0.06981 + Eigenvalues --- 0.07075 0.07136 0.07564 0.07667 0.07731 + Eigenvalues --- 0.07945 0.07958 0.07979 0.08256 0.08352 + Eigenvalues --- 0.08418 0.08453 0.08543 0.08669 0.09108 + Eigenvalues --- 0.09256 0.09553 0.09966 0.10405 0.10787 + Eigenvalues --- 0.10900 0.11234 0.11248 0.11694 0.11758 + Eigenvalues --- 0.12016 0.12131 0.13005 0.13579 0.13800 + Eigenvalues --- 0.14337 0.14769 0.14954 0.15442 0.15685 + Eigenvalues --- 0.15867 0.15926 0.15956 0.15966 0.15972 + Eigenvalues --- 0.15989 0.15994 0.15995 0.15996 0.15996 + Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16003 0.16003 0.16004 0.16010 + Eigenvalues --- 0.16013 0.16017 0.16037 0.16044 0.16075 + Eigenvalues --- 0.16151 0.16518 0.16785 0.17000 0.18179 + Eigenvalues --- 0.18252 0.18973 0.19678 0.20130 0.20293 + Eigenvalues --- 0.20678 0.21575 0.21753 0.21978 0.21992 + Eigenvalues --- 0.21997 0.22004 0.22270 0.22328 0.22477 + Eigenvalues --- 0.22631 0.22689 0.22760 0.23234 0.23482 + Eigenvalues --- 0.23541 0.23635 0.23770 0.24069 0.24336 + Eigenvalues --- 0.24426 0.24495 0.24733 0.24735 0.24807 + Eigenvalues --- 0.24896 0.24933 0.24960 0.25061 0.25135 + Eigenvalues --- 0.25464 0.25636 0.26120 0.26544 0.27267 + Eigenvalues --- 0.27459 0.27763 0.28209 0.28470 0.28511 + Eigenvalues --- 0.28661 0.28790 0.29030 0.29071 0.29221 + Eigenvalues --- 0.29367 0.29452 0.29499 0.29721 0.29986 + Eigenvalues --- 0.30761 0.31141 0.31381 0.32491 0.33101 + Eigenvalues --- 0.33493 0.33521 0.33528 0.33596 0.33697 + Eigenvalues --- 0.33712 0.33739 0.33778 0.33862 0.33876 + Eigenvalues --- 0.33882 0.33895 0.33909 0.33925 0.33927 + Eigenvalues --- 0.33933 0.33949 0.33952 0.33972 0.34007 + Eigenvalues --- 0.34008 0.34012 0.34023 0.34046 0.34056 + Eigenvalues --- 0.34076 0.34107 0.34125 0.34130 0.34140 + Eigenvalues --- 0.34147 0.34167 0.34185 0.34207 0.34210 + Eigenvalues --- 0.34232 0.34289 0.34293 0.34345 0.34375 + Eigenvalues --- 0.34439 0.34462 0.34553 0.34569 0.34635 + Eigenvalues --- 0.34661 0.34699 0.34774 0.34837 0.34887 + Eigenvalues --- 0.34893 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.35008 0.35015 0.35025 0.35047 0.35073 + Eigenvalues --- 0.35093 0.35119 0.35151 0.35195 0.35206 + Eigenvalues --- 0.35442 0.35467 0.35590 0.35593 0.35634 + Eigenvalues --- 0.36114 0.36478 0.36545 0.36690 0.36797 + Eigenvalues --- 0.37025 0.37799 0.38432 0.38620 0.39314 + Eigenvalues --- 0.39434 0.39813 0.39826 0.40160 0.40346 + Eigenvalues --- 0.40825 0.40960 0.41724 0.41844 0.41990 + Eigenvalues --- 0.42082 0.42539 0.42587 0.42725 0.42864 + Eigenvalues --- 0.42902 0.43148 0.43785 0.44636 0.44791 + Eigenvalues --- 0.45517 0.46169 0.46499 0.46960 0.47505 + Eigenvalues --- 0.47627 0.47843 0.47869 0.48032 0.48377 + Eigenvalues --- 0.49042 0.49097 0.49169 0.49631 0.49693 + Eigenvalues --- 0.52136 0.53841 0.54419 0.55399 0.58155 + Eigenvalues --- 0.59538 0.62382 0.74816 0.86004 0.95230 + Eigenvalues --- 2.07606 2.71297 4.76477 10.67420 23.56516 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.45407557D-03 EMin= 1.83819102D-03 + Quartic linear search produced a step of -0.60926. + Iteration 1 RMS(Cart)= 0.08330744 RMS(Int)= 0.00123649 + Iteration 2 RMS(Cart)= 0.00337075 RMS(Int)= 0.00004530 + Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00004527 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004527 + Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000206 + Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000230 + Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000256 + ITry= 1 IFail=0 DXMaxC= 4.68D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63428 -0.00045 0.00003 -0.00012 -0.00009 2.63418 + R2 2.64169 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NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.223946 -5.361918 -2.007266 + 2 6 0 -3.477441 -4.348089 -2.929757 + 3 6 0 -2.825803 -3.120725 -2.797047 + 4 6 0 -1.912141 -2.895018 -1.758555 + 5 6 0 -1.690092 -3.914681 -0.829212 + 6 6 0 -2.341585 -5.141105 -0.945654 + 7 1 0 -3.730283 -6.320195 -2.108975 + 8 1 0 -4.181837 -4.482936 -3.747732 + 9 1 0 -0.995216 -3.728174 -0.016351 + 10 1 0 -2.156337 -5.926045 -0.214757 + 11 8 0 -3.111661 -2.123865 -3.698581 + 12 6 0 -3.138153 -0.828569 -3.073583 + 13 1 0 -3.866557 -0.856209 -2.254027 + 14 1 0 -3.490357 -0.127387 -3.834728 + 15 17 0 -1.491232 2.082126 -3.891465 + 16 6 0 -0.941499 3.120832 0.397548 + 17 7 0 -2.091550 2.582420 -0.081133 + 18 1 0 -2.105632 2.295846 -1.055397 + 19 7 0 0.091423 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+ 100 1 0 1.906841 -0.987333 0.553392 + 101 6 0 3.975449 -0.538197 -2.699860 + 102 1 0 4.611046 1.322156 -1.868365 + 103 6 0 1.768102 -3.103564 -1.090391 + 104 6 0 3.229659 -1.734353 -2.519367 + 105 1 0 4.553409 -0.409593 -3.613996 + 106 6 0 1.759257 -4.094009 -2.044527 + 107 1 0 1.222235 -3.220063 -0.158989 + 108 6 0 3.193657 -2.772567 -3.488144 + 109 6 0 2.471080 -3.922724 -3.258118 + 110 1 0 1.194161 -5.008124 -1.873317 + 111 1 0 3.750784 -2.647495 -4.415843 + 112 1 0 2.449909 -4.710573 -4.009213 + 113 6 0 2.558850 3.264880 -0.639033 + 114 1 0 2.437577 2.491946 -1.405627 + 115 16 0 -0.805114 3.780340 1.958009 + 116 6 0 -1.080983 -1.631127 -1.730487 + 117 1 0 -0.146410 -1.879561 -2.247978 + 118 8 0 -0.684016 -1.245058 -0.438194 + 119 6 0 -1.781733 -0.424509 -2.513444 + 120 1 0 -1.962138 0.317398 -1.733501 + 121 6 0 -0.801192 0.134266 -3.517688 + 122 6 0 -0.733727 -0.526688 -4.865375 + 123 1 0 -0.019642 -0.013247 -5.516710 + 124 1 0 -0.374279 -1.554681 -4.707798 + 125 1 0 -1.706298 -0.588430 -5.358603 + 126 6 0 0.529866 0.603525 -2.965123 + 127 1 0 1.372656 0.088510 -3.431771 + 128 1 0 0.470617 1.650742 -3.279047 + 129 1 0 0.604399 0.501516 -1.879953 + 130 1 0 -1.472145 -0.897209 0.036283 + 131 6 0 2.030239 -2.854451 2.740030 + 132 6 0 2.244948 -4.205237 2.590181 + 133 1 0 2.865873 -2.170766 2.843511 + 134 1 0 3.259266 -4.597896 2.563831 + 135 6 0 -0.141059 -4.614024 2.522123 + 136 6 0 1.148541 -5.093178 2.471798 + 137 1 0 -0.986259 -5.297015 2.444285 + 138 1 0 1.330077 -6.159339 2.348790 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373299 0.0350765 0.0302669 + Leave Link 202 at Thu Oct 7 15:15:01 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13243.2227006674 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4015815617 Hartrees. + Nuclear repulsion after empirical dispersion term = 13242.8211191056 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7306 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.75D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 619 + GePol: Fraction of low-weight points (<1% of avg) = 8.47% + GePol: Cavity surface area = 899.393 Ang**2 + GePol: Cavity volume = 1289.224 Ang**3 + Leave Link 301 at Thu Oct 7 15:15:01 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1243 1235 1238 1243 1243 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 15:15:09 2021, MaxMem= 4294967296 cpu: 129.9 elap: 8.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 15:15:09 2021, MaxMem= 4294967296 cpu: 6.2 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999889 -0.014076 0.003691 -0.003148 Ang= -1.71 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999343 -0.001571 0.004987 -0.035858 Ang= -4.15 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 3.91D-01 + Max alpha theta= 2.940 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 15:15:17 2021, MaxMem= 4294967296 cpu: 121.1 elap: 7.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 160132908. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 912. + Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 4314 911. + Iteration 1 A^-1*A deviation from unit magnitude is 1.29D-14 for 912. + Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 7300 7299. + E= -3705.19359927575 + DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.19359927575 IErMin= 1 ErrMin= 2.00D-03 + ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.252 Goal= None Shift= 0.000 + GapD= 78.252 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.69D-04 MaxDP=1.05D-02 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.69D-04 CP: 1.00D+00 + E= -3705.21389004220 Delta-E= -0.020290766450 Rises=F Damp=F + DIIS: error= 2.61D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21389004220 IErMin= 2 ErrMin= 2.61D-04 + ErrMax= 2.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.16D-02 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 + Coeff-Com: -0.656D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.654D-01 0.107D+01 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=1.43D-03 DE=-2.03D-02 OVMax= 2.49D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.24D-05 CP: 1.00D+00 1.06D+00 + E= -3705.21404884278 Delta-E= -0.000158800580 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21404884278 IErMin= 3 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 1.17D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: -0.401D-01 0.578D+00 0.462D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.400D-01 0.576D+00 0.464D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=1.26D-03 DE=-1.59D-04 OVMax= 1.95D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.63D-06 CP: 1.00D+00 1.07D+00 6.58D-01 + E= -3705.21412868580 Delta-E= -0.000079843019 Rises=F Damp=F + DIIS: error= 9.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21412868580 IErMin= 4 ErrMin= 9.14D-05 + ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 9.64D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.969D-02 0.121D+00 0.253D+00 0.635D+00 + Coeff: -0.969D-02 0.121D+00 0.253D+00 0.635D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=4.00D-06 MaxDP=5.68D-04 DE=-7.98D-05 OVMax= 8.66D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.28D-06 CP: 1.00D+00 1.07D+00 7.17D-01 7.86D-01 + E= -3705.21413594919 Delta-E= -0.000007263392 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21413594919 IErMin= 5 ErrMin= 2.70D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-02 0.398D-02 0.104D+00 0.411D+00 0.483D+00 + Coeff: -0.112D-02 0.398D-02 0.104D+00 0.411D+00 0.483D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=2.55D-04 DE=-7.26D-06 OVMax= 4.16D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.52D-07 CP: 1.00D+00 1.07D+00 7.32D-01 8.43D-01 5.72D-01 + E= -3705.21413819826 Delta-E= -0.000002249068 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21413819826 IErMin= 6 ErrMin= 1.20D-05 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.63D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-03-0.132D-01 0.297D-01 0.164D+00 0.288D+00 0.531D+00 + Coeff: 0.520D-03-0.132D-01 0.297D-01 0.164D+00 0.288D+00 0.531D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.33D-07 MaxDP=7.78D-05 DE=-2.25D-06 OVMax= 1.15D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.96D-07 CP: 1.00D+00 1.07D+00 7.37D-01 8.45D-01 5.98D-01 + CP: 5.61D-01 + E= -3705.21413839301 Delta-E= -0.000000194745 Rises=F Damp=F + DIIS: error= 2.81D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21413839301 IErMin= 7 ErrMin= 2.81D-06 + ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 2.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-03-0.805D-02 0.606D-02 0.506D-01 0.114D+00 0.303D+00 + Coeff-Com: 0.533D+00 + Coeff: 0.406D-03-0.805D-02 0.606D-02 0.506D-01 0.114D+00 0.303D+00 + Coeff: 0.533D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=2.13D-05 DE=-1.95D-07 OVMax= 2.59D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 1.00D+00 1.07D+00 7.37D-01 8.46D-01 6.03D-01 + CP: 6.02D-01 6.05D-01 + E= -3705.21413841286 Delta-E= -0.000000019852 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21413841286 IErMin= 8 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 2.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-03-0.308D-02 0.480D-03 0.119D-01 0.347D-01 0.115D+00 + Coeff-Com: 0.292D+00 0.549D+00 + Coeff: 0.168D-03-0.308D-02 0.480D-03 0.119D-01 0.347D-01 0.115D+00 + Coeff: 0.292D+00 0.549D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=5.86D-08 MaxDP=5.77D-06 DE=-1.99D-08 OVMax= 1.08D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.83D-08 CP: 1.00D+00 1.07D+00 7.37D-01 8.47D-01 6.06D-01 + CP: 6.13D-01 6.61D-01 6.75D-01 + E= -3705.21413841424 Delta-E= -0.000000001382 Rises=F Damp=F + DIIS: error= 5.64D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21413841424 IErMin= 9 ErrMin= 5.64D-07 + ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-04-0.486D-03-0.704D-03-0.127D-02 0.208D-02 0.189D-01 + Coeff-Com: 0.867D-01 0.311D+00 0.583D+00 + Coeff: 0.327D-04-0.486D-03-0.704D-03-0.127D-02 0.208D-02 0.189D-01 + Coeff: 0.867D-01 0.311D+00 0.583D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.94D-08 MaxDP=2.50D-06 DE=-1.38D-09 OVMax= 4.17D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.40D-08 CP: 1.00D+00 1.07D+00 7.37D-01 8.47D-01 6.06D-01 + CP: 6.14D-01 6.65D-01 7.37D-01 7.35D-01 + E= -3705.21413841559 Delta-E= -0.000000001346 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21413841559 IErMin=10 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 2.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.470D-06 0.846D-04-0.452D-03-0.207D-02-0.284D-02-0.262D-02 + Coeff-Com: 0.147D-01 0.110D+00 0.327D+00 0.556D+00 + Coeff: -0.470D-06 0.846D-04-0.452D-03-0.207D-02-0.284D-02-0.262D-02 + Coeff: 0.147D-01 0.110D+00 0.327D+00 0.556D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=7.15D-09 MaxDP=6.45D-07 DE=-1.35D-09 OVMax= 1.31D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21413842 A.U. after 10 cycles + NFock= 10 Conv=0.71D-08 -V/T= 2.0042 + KE= 3.689823515415D+03 PE=-3.514668321515D+04 EE= 1.450882444222D+04 + Leave Link 502 at Thu Oct 7 15:37:15 2021, MaxMem= 4294967296 cpu: 20803.9 elap: 1317.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 276 + Leave Link 701 at Thu Oct 7 15:37:39 2021, MaxMem= 4294967296 cpu: 384.1 elap: 24.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 15:37:39 2021, MaxMem= 4294967296 cpu: 0.3 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 15:41:51 2021, MaxMem= 4294967296 cpu: 4011.5 elap: 251.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.65949979D+00 1.89998508D-01-1.37147403D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000024925 0.000254117 0.000311002 + 2 6 0.000122964 -0.000507529 -0.000140460 + 3 6 -0.000278230 0.000604337 -0.000036215 + 4 6 0.000609367 -0.000161411 0.000559306 + 5 6 0.000187230 -0.000102413 -0.000097409 + 6 6 -0.000096364 0.000026835 -0.000301521 + 7 1 0.000053772 0.000024313 0.000000415 + 8 1 0.000042149 -0.000025855 0.000015870 + 9 1 0.000459269 -0.000078610 -0.000392626 + 10 1 -0.000045441 0.000032222 -0.000062966 + 11 8 0.000723962 -0.000316903 -0.000716126 + 12 6 -0.000609810 -0.000514081 -0.000499387 + 13 1 -0.000031356 -0.000166322 -0.000068605 + 14 1 -0.000327860 -0.000126555 0.000091876 + 15 17 0.023685982 -0.006092031 0.006655557 + 16 6 0.001108158 -0.000633019 -0.000625656 + 17 7 0.000358641 0.001724225 0.000022770 + 18 1 0.000383306 -0.000512163 -0.000492442 + 19 7 -0.001359131 -0.001103617 -0.000476393 + 20 1 -0.000052184 0.000173376 0.000390137 + 21 6 -0.000248420 -0.000237396 0.000790841 + 22 6 -0.000734856 0.000491595 -0.000119818 + 23 1 0.000277347 -0.000117866 0.000286542 + 24 6 -0.000060421 0.000182192 0.000338263 + 25 6 0.000212684 0.000392383 0.000287755 + 26 1 -0.000008802 -0.000025519 0.000074796 + 27 1 0.000012206 0.000016266 -0.000004745 + 28 6 -0.000204143 -0.000178374 0.000184423 + 29 1 0.000092535 -0.000027035 -0.000030391 + 30 1 -0.000078220 -0.000058561 0.000258817 + 31 1 -0.000071694 0.000119125 -0.000005245 + 32 1 0.000062401 -0.000036540 0.000011928 + 33 1 0.000008517 0.000054985 0.000018206 + 34 1 -0.000020514 -0.000021959 0.000000533 + 35 6 -0.001483614 0.000018081 -0.000756453 + 36 1 -0.000606775 0.000363193 0.000089893 + 37 6 0.003815897 0.000074803 0.000376961 + 38 6 0.000419944 -0.000000217 0.000005030 + 39 6 0.000131041 0.000069708 -0.000041408 + 40 1 0.000017045 0.000155170 0.000068636 + 41 1 0.000121783 0.000074716 0.000008042 + 42 1 -0.000114119 0.000024285 0.000006635 + 43 6 -0.000013532 -0.000000796 0.000327248 + 44 1 0.000125869 -0.000072029 0.000205899 + 45 1 0.000004519 0.000355227 0.000075092 + 46 1 -0.000071967 0.000065777 0.000070159 + 47 6 -0.000004008 -0.000133183 0.000091362 + 48 1 0.000033499 -0.000030451 0.000008780 + 49 1 -0.000114703 -0.000101414 0.000023153 + 50 1 -0.000033587 0.000035300 0.000020964 + 51 8 -0.001682393 0.000608086 -0.000835564 + 52 6 0.000003833 0.000700853 -0.000615351 + 53 6 -0.000183226 0.000216020 0.000095115 + 54 6 0.000658654 -0.000193032 -0.000311076 + 55 6 -0.000532382 -0.000337966 0.000534322 + 56 1 -0.000162051 0.000063649 0.000101582 + 57 1 -0.000064199 0.000101273 0.000028216 + 58 1 0.000014450 -0.000101484 -0.000076574 + 59 1 -0.000026390 0.000006452 0.000030657 + 60 1 0.000102482 -0.000055684 0.000111625 + 61 1 -0.000284813 -0.000049243 0.000033472 + 62 7 -0.000535325 -0.000531458 0.000050682 + 63 6 -0.000426889 0.000156420 0.000067205 + 64 1 -0.000312828 -0.000107494 0.000216973 + 65 1 -0.000121970 -0.000089679 0.000030960 + 66 1 0.000024764 -0.000017096 -0.000014537 + 67 6 0.000153062 -0.000307192 0.000549947 + 68 6 0.000456985 0.000289909 0.000006428 + 69 6 -0.000387425 0.000104449 -0.000092214 + 70 6 0.000101550 -0.000182334 0.000569070 + 71 1 0.000376419 -0.000050093 0.000150148 + 72 6 0.000106511 -0.000070796 0.000031624 + 73 1 -0.000076669 -0.000133102 -0.000351441 + 74 6 -0.000064215 0.000292824 0.000144786 + 75 1 -0.000096287 0.000122284 0.000011677 + 76 7 -0.000015307 -0.000071776 0.000092616 + 77 6 0.001561388 -0.000308595 0.000098719 + 78 6 -0.000247325 -0.000109098 -0.000162979 + 79 6 0.000601713 0.000344848 -0.000943991 + 80 6 0.000710225 -0.000213470 0.000053181 + 81 1 0.000080127 0.000069381 -0.000015945 + 82 6 0.000021109 -0.000006303 0.000069945 + 83 1 0.000130036 0.000030180 -0.000004115 + 84 1 0.000056078 0.000030365 -0.000119881 + 85 1 0.000068458 0.000013726 -0.000150415 + 86 6 -0.004921294 0.001823732 0.000585116 + 87 8 0.000799758 -0.001098280 -0.001151539 + 88 6 0.000185531 0.000267710 0.000013304 + 89 1 -0.000049254 0.000073660 -0.000014213 + 90 1 0.000224276 -0.000078697 -0.000032157 + 91 6 0.000013506 -0.000283636 -0.000117732 + 92 1 -0.000018158 -0.000016232 0.000032009 + 93 1 0.000151758 -0.000080767 -0.000073248 + 94 1 0.000051055 0.000020213 -0.000046199 + 95 8 0.001928711 -0.001387322 0.000252263 + 96 6 0.000328091 0.000133976 0.000565478 + 97 6 0.000226660 0.000316954 0.000426140 + 98 6 0.000157046 0.000123774 0.000327038 + 99 6 0.000069997 0.000117618 0.000139732 + 100 1 -0.000068539 0.000058841 0.000163212 + 101 6 -0.000100909 0.000038410 -0.000143039 + 102 1 0.000058278 -0.000047064 -0.000049196 + 103 6 -0.000452825 -0.000295861 -0.000054463 + 104 6 -0.000007329 0.000095277 -0.000186235 + 105 1 0.000013768 -0.000032225 0.000039436 + 106 6 -0.000070065 0.000071587 -0.000125678 + 107 1 -0.000143233 0.000109640 -0.000103278 + 108 6 0.000003494 0.000042531 -0.000031365 + 109 6 0.000048179 -0.000001626 -0.000039223 + 110 1 0.000018995 0.000059490 0.000062300 + 111 1 0.000027712 0.000050492 0.000010373 + 112 1 0.000008190 -0.000012066 -0.000039266 + 113 6 0.000286426 0.000217105 -0.000188478 + 114 1 0.000063163 -0.000075544 -0.000088786 + 115 16 0.000737759 -0.000359216 0.000860812 + 116 6 0.004417244 0.009579372 0.006165133 + 117 1 -0.000384874 0.000256557 -0.000039427 + 118 8 -0.000431811 0.000477956 -0.000932441 + 119 6 -0.003081363 -0.009927894 -0.006547719 + 120 1 -0.000462142 0.000068955 0.001021393 + 121 6 0.004494741 0.016379925 0.001947474 + 122 6 -0.000400855 -0.000115458 -0.000408812 + 123 1 0.000207889 0.000203625 0.000029408 + 124 1 -0.000334300 -0.000086866 -0.000190114 + 125 1 0.000269508 -0.000097074 -0.000148834 + 126 6 -0.001396692 -0.000722201 0.001319375 + 127 1 -0.000862408 -0.000524888 -0.000301302 + 128 1 -0.027441716 -0.008232863 -0.010875172 + 129 1 0.000836682 0.000608743 -0.000213840 + 130 1 -0.000219439 -0.002020798 0.001118596 + 131 6 -0.000173603 -0.000290438 0.000354325 + 132 6 -0.000161225 0.000072496 0.000047378 + 133 1 -0.000839012 0.000340168 -0.000130464 + 134 1 -0.000201595 0.000004042 0.000100860 + 135 6 0.000154575 -0.000056823 0.000379226 + 136 6 0.000029968 0.000003766 0.000041034 + 137 1 0.000011174 0.000066395 0.000103395 + 138 1 0.000014941 -0.000004377 -0.000026480 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027441716 RMS 0.002346255 + Leave Link 716 at Thu Oct 7 15:41:51 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021796672 RMS 0.001511096 + Search for a local minimum. + Step number 35 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10604D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 34 33 35 + DE= -6.04D-04 DEPred=-1.41D-03 R= 4.29D-01 + Trust test= 4.29D-01 RLast= 4.01D-01 DXMaxT set to 1.78D-01 + ITU= 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 + ITU= 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00182 0.00241 0.00257 0.00270 0.00274 + Eigenvalues --- 0.00339 0.00419 0.00429 0.00464 0.00504 + Eigenvalues --- 0.00540 0.00604 0.00641 0.00687 0.00789 + Eigenvalues --- 0.00860 0.00942 0.01004 0.01146 0.01156 + Eigenvalues --- 0.01189 0.01270 0.01316 0.01378 0.01408 + Eigenvalues --- 0.01434 0.01483 0.01528 0.01546 0.01629 + Eigenvalues --- 0.01671 0.01743 0.01760 0.01766 0.01787 + Eigenvalues --- 0.01790 0.01808 0.01813 0.01831 0.01837 + Eigenvalues --- 0.01868 0.01928 0.01958 0.01970 0.01990 + Eigenvalues --- 0.01997 0.02000 0.02008 0.02012 0.02029 + Eigenvalues --- 0.02052 0.02060 0.02073 0.02087 0.02102 + Eigenvalues --- 0.02113 0.02116 0.02123 0.02124 0.02136 + Eigenvalues --- 0.02144 0.02147 0.02150 0.02154 0.02163 + Eigenvalues --- 0.02164 0.02171 0.02172 0.02177 0.02183 + Eigenvalues --- 0.02189 0.02211 0.02219 0.02249 0.02262 + Eigenvalues --- 0.02281 0.02342 0.02626 0.02702 0.02736 + Eigenvalues --- 0.02811 0.02862 0.03116 0.03426 0.03511 + Eigenvalues --- 0.03612 0.03665 0.03881 0.04000 0.04186 + Eigenvalues --- 0.04250 0.04369 0.04506 0.04535 0.04626 + Eigenvalues --- 0.04662 0.04756 0.04770 0.04866 0.04926 + Eigenvalues --- 0.04950 0.05113 0.05143 0.05162 0.05186 + Eigenvalues --- 0.05277 0.05312 0.05340 0.05398 0.05402 + Eigenvalues --- 0.05450 0.05485 0.05520 0.05542 0.05565 + Eigenvalues --- 0.05573 0.05621 0.05648 0.05661 0.05692 + Eigenvalues --- 0.05715 0.05747 0.05774 0.05804 0.05812 + Eigenvalues --- 0.05904 0.06061 0.06181 0.06314 0.06380 + Eigenvalues --- 0.06425 0.06712 0.06854 0.06910 0.07008 + Eigenvalues --- 0.07069 0.07157 0.07559 0.07707 0.07816 + Eigenvalues --- 0.07949 0.07965 0.07973 0.08210 0.08370 + Eigenvalues --- 0.08417 0.08473 0.08529 0.08734 0.09078 + Eigenvalues --- 0.09240 0.09486 0.09792 0.10281 0.10811 + Eigenvalues --- 0.10903 0.11223 0.11282 0.11675 0.11750 + Eigenvalues --- 0.12013 0.12248 0.12994 0.13596 0.13737 + Eigenvalues --- 0.14125 0.14679 0.14845 0.15260 0.15686 + Eigenvalues --- 0.15854 0.15906 0.15957 0.15968 0.15981 + Eigenvalues --- 0.15988 0.15991 0.15994 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 + Eigenvalues --- 0.16011 0.16017 0.16036 0.16056 0.16074 + Eigenvalues --- 0.16115 0.16489 0.16717 0.17986 0.18033 + Eigenvalues --- 0.18318 0.19031 0.19742 0.19894 0.20463 + Eigenvalues --- 0.20547 0.21575 0.21975 0.21992 0.21996 + Eigenvalues --- 0.22001 0.22176 0.22312 0.22336 0.22476 + Eigenvalues --- 0.22648 0.22687 0.22760 0.23340 0.23474 + Eigenvalues --- 0.23531 0.23768 0.23955 0.24071 0.24331 + Eigenvalues --- 0.24503 0.24512 0.24735 0.24736 0.24802 + Eigenvalues --- 0.24885 0.24940 0.25002 0.25019 0.25258 + Eigenvalues --- 0.25459 0.25605 0.26257 0.26496 0.27375 + Eigenvalues --- 0.27461 0.28027 0.28224 0.28448 0.28528 + Eigenvalues --- 0.28657 0.28795 0.28974 0.29070 0.29223 + Eigenvalues --- 0.29319 0.29451 0.29525 0.29730 0.29844 + Eigenvalues --- 0.30741 0.31139 0.31451 0.32452 0.33063 + Eigenvalues --- 0.33191 0.33521 0.33528 0.33595 0.33677 + Eigenvalues --- 0.33702 0.33769 0.33862 0.33876 0.33881 + Eigenvalues --- 0.33895 0.33909 0.33925 0.33927 0.33931 + Eigenvalues --- 0.33946 0.33950 0.33967 0.33990 0.34007 + Eigenvalues --- 0.34009 0.34013 0.34022 0.34053 0.34064 + Eigenvalues --- 0.34079 0.34107 0.34127 0.34138 0.34140 + Eigenvalues --- 0.34153 0.34168 0.34200 0.34207 0.34210 + Eigenvalues --- 0.34236 0.34261 0.34303 0.34345 0.34365 + Eigenvalues --- 0.34385 0.34467 0.34555 0.34566 0.34624 + Eigenvalues --- 0.34674 0.34777 0.34829 0.34840 0.34887 + Eigenvalues --- 0.34893 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.35008 0.35015 0.35026 0.35047 0.35070 + Eigenvalues --- 0.35093 0.35118 0.35164 0.35205 0.35226 + Eigenvalues --- 0.35459 0.35479 0.35587 0.35590 0.35793 + Eigenvalues --- 0.36207 0.36498 0.36553 0.36688 0.36903 + Eigenvalues --- 0.37072 0.37220 0.38428 0.39110 0.39292 + Eigenvalues --- 0.39579 0.39818 0.40119 0.40219 0.40336 + Eigenvalues --- 0.40828 0.40951 0.41700 0.41842 0.41984 + Eigenvalues --- 0.42073 0.42476 0.42546 0.42725 0.42788 + Eigenvalues --- 0.42901 0.43155 0.43775 0.44586 0.44887 + Eigenvalues --- 0.45475 0.46498 0.46821 0.46949 0.47613 + Eigenvalues --- 0.47703 0.47859 0.47959 0.48287 0.49006 + Eigenvalues --- 0.49072 0.49159 0.49596 0.49689 0.51213 + Eigenvalues --- 0.52679 0.54025 0.54487 0.55463 0.57988 + Eigenvalues --- 0.59235 0.64057 0.76902 0.86982 0.95252 + Eigenvalues --- 2.10404 2.71947 4.76877 10.80990 23.66810 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.41601605D-03 EMin= 1.82303313D-03 + Quartic linear search produced a step of -0.33957. + Iteration 1 RMS(Cart)= 0.09811857 RMS(Int)= 0.00088434 + Iteration 2 RMS(Cart)= 0.00332153 RMS(Int)= 0.00002631 + Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00002630 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 + Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000124 + Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000135 + ITry= 1 IFail=0 DXMaxC= 7.36D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63418 -0.00030 0.00005 -0.00052 -0.00049 2.63370 + R2 2.64179 0.00018 0.00004 0.00022 0.00025 2.64204 + R3 2.05713 0.00001 -0.00001 0.00009 0.00008 2.05720 + R4 2.63796 0.00028 -0.00045 0.00181 0.00137 2.63933 + R5 2.05576 0.00004 0.00001 0.00012 0.00014 2.05590 + R6 2.64844 -0.00109 -0.00018 -0.00174 -0.00194 2.64651 + R7 2.59671 -0.00132 0.00043 -0.00279 -0.00244 2.59427 + R8 2.64068 0.00050 -0.00039 0.00047 0.00009 2.64078 + R9 2.85907 0.00093 0.00016 0.00132 0.00152 2.86059 + R10 2.63352 -0.00013 0.00011 -0.00012 -0.00001 2.63351 + R11 2.05136 0.00002 -0.00019 -0.00032 -0.00051 2.05085 + R12 2.05681 0.00002 -0.00011 0.00035 0.00023 2.05705 + R13 2.71826 -0.00018 -0.00030 0.00092 0.00057 2.71883 + R14 2.07268 0.00002 0.00000 0.00011 0.00011 2.07279 + R15 2.06581 -0.00009 0.00006 -0.00027 -0.00021 2.06560 + R16 2.87642 0.00003 0.00113 -0.00671 -0.00555 2.87087 + R17 5.43327 -0.00537 0.00492 -0.00345 0.00142 5.43469 + R18 3.96843 -0.00763 0.00000 0.00000 0.00000 3.96843 + R19 5.04568 0.00371 0.00186 -0.00738 -0.00553 5.04015 + R20 3.96842 0.02180 0.00000 0.00000 0.00000 3.96842 + R21 2.56449 -0.00221 -0.00053 -0.00147 -0.00200 2.56249 + R22 2.56282 0.00097 -0.00087 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-3.12541 -0.00006 0.00192 -0.00447 -0.00256 -3.12797 + D321 3.01680 -0.00024 0.00111 -0.02146 -0.02032 2.99647 + D322 -0.09463 -0.00017 0.00356 -0.02057 -0.01699 -0.11162 + D323 0.00033 -0.00010 -0.00062 -0.00584 -0.00647 -0.00614 + D324 -3.11109 -0.00003 0.00183 -0.00496 -0.00313 -3.11423 + D325 3.08662 -0.00045 -0.00035 -0.00435 -0.00469 3.08193 + D326 -0.04664 -0.00031 -0.00155 0.00234 0.00079 -0.04584 + D327 -0.03724 -0.00009 -0.00130 0.00478 0.00348 -0.03376 + D328 3.11269 0.00005 -0.00250 0.01146 0.00897 3.12166 + D329 -0.02179 -0.00011 0.00094 -0.00048 0.00046 -0.02134 + D330 -3.14107 0.00003 0.00056 0.00278 0.00334 -3.13773 + D331 3.08958 -0.00018 -0.00150 -0.00142 -0.00292 3.08666 + D332 -0.02970 -0.00004 -0.00188 0.00184 -0.00003 -0.02974 + D333 3.12664 -0.00003 -0.00375 0.01421 0.01047 3.13711 + D334 -0.00814 0.00001 -0.00303 0.01394 0.01091 0.00277 + D335 -0.02330 -0.00017 -0.00255 0.00753 0.00498 -0.01832 + D336 3.12511 -0.00013 -0.00183 0.00725 0.00543 3.13053 + D337 0.02442 0.00010 0.00176 -0.00843 -0.00667 0.01775 + D338 -3.12029 0.00005 0.00353 -0.01246 -0.00893 -3.12922 + D339 -3.10903 0.00024 0.00059 -0.00191 -0.00131 -3.11034 + D340 0.02945 0.00019 0.00236 -0.00593 -0.00357 0.02588 + D341 0.00901 0.00010 -0.00150 0.00760 0.00609 0.01511 + D342 -3.12933 0.00016 -0.00335 0.01179 0.00844 -3.12089 + D343 3.12854 -0.00003 -0.00113 0.00438 0.00324 3.13178 + D344 -0.00981 0.00003 -0.00298 0.00857 0.00559 -0.00422 + D345 0.00079 0.00004 0.00103 -0.00364 -0.00260 -0.00181 + D346 -3.12790 0.00008 0.00212 -0.00493 -0.00281 -3.13071 + D347 3.13539 0.00001 0.00030 -0.00337 -0.00307 3.13232 + D348 0.00671 0.00004 0.00139 -0.00466 -0.00328 0.00343 + D349 -0.01362 -0.00009 -0.00071 0.00055 -0.00016 -0.01378 + D350 3.13277 -0.00006 -0.00137 0.00267 0.00130 3.13408 + D351 3.12472 -0.00014 0.00114 -0.00365 -0.00252 3.12220 + D352 -0.01208 -0.00011 0.00049 -0.00154 -0.00105 -0.01313 + D353 0.01565 0.00006 0.00066 -0.00189 -0.00123 0.01442 + D354 -3.13296 0.00001 0.00099 -0.00208 -0.00109 -3.13405 + D355 -3.13882 0.00002 -0.00043 -0.00060 -0.00102 -3.13985 + D356 -0.00426 -0.00003 -0.00009 -0.00079 -0.00088 -0.00514 + D357 -0.00892 -0.00003 -0.00080 0.00340 0.00260 -0.00633 + D358 3.13972 0.00002 -0.00113 0.00359 0.00245 -3.14101 + D359 3.12780 -0.00007 -0.00014 0.00125 0.00111 3.12891 + D360 -0.00674 -0.00001 -0.00047 0.00144 0.00097 -0.00578 + D361 -1.26465 0.00013 0.00684 -0.02210 -0.01538 -1.28003 + D362 3.01336 -0.00040 0.00416 -0.01978 -0.01561 2.99775 + D363 0.97353 0.00058 0.00475 -0.02418 -0.01932 0.95421 + D364 0.02381 -0.00068 -0.02442 0.02217 -0.00228 0.02153 + D365 -2.74529 -0.00017 -0.01320 -0.00217 -0.01537 -2.76066 + D366 2.03296 -0.00056 -0.01938 0.00701 -0.01239 2.02057 + D367 -2.22260 -0.00199 -0.02002 0.00385 -0.01620 -2.23880 + D368 2.05369 0.00038 -0.02454 0.03007 0.00555 2.05924 + D369 -0.71541 0.00090 -0.01332 0.00573 -0.00754 -0.72295 + D370 -2.22035 0.00050 -0.01950 0.01490 -0.00456 -2.22491 + D371 -0.19272 -0.00092 -0.02014 0.01175 -0.00837 -0.20109 + D372 -2.22667 -0.00069 -0.02434 0.03008 0.00573 -2.22093 + D373 1.28743 -0.00018 -0.01312 0.00575 -0.00736 1.28006 + D374 -0.21752 -0.00057 -0.01930 0.01492 -0.00438 -0.22189 + D375 1.81012 -0.00199 -0.01994 0.01177 -0.00819 1.80193 + D376 -0.70936 -0.00054 -0.00120 -0.00961 -0.01091 -0.72027 + D377 3.09188 0.00157 0.00324 -0.01681 -0.01367 3.07820 + D378 1.49867 0.00032 -0.00389 -0.00100 -0.00476 1.49391 + D379 -0.98329 0.00242 0.00055 -0.00820 -0.00751 -0.99080 + D380 -2.82217 -0.00031 -0.00272 -0.00286 -0.00559 -2.82776 + D381 0.97907 0.00179 0.00171 -0.01006 -0.00835 0.97072 + D382 1.08535 0.00114 -0.00386 0.00002 -0.00383 1.08151 + D383 -3.14138 0.00115 -0.00634 0.00758 0.00125 -3.14013 + D384 -1.07437 0.00115 -0.00481 0.00349 -0.00132 -1.07569 + D385 3.10335 -0.00007 -0.00103 -0.00642 -0.00744 3.09591 + D386 -1.12338 -0.00006 -0.00351 0.00114 -0.00236 -1.12574 + D387 0.94363 -0.00006 -0.00198 -0.00295 -0.00493 0.93870 + D388 -0.69032 -0.00161 -0.00503 0.00675 0.00170 -0.68862 + D389 1.36613 -0.00160 -0.00752 0.01431 0.00678 1.37292 + D390 -2.85005 -0.00159 -0.00598 0.01022 0.00422 -2.84583 + D391 2.13458 -0.00156 0.00424 -0.01566 -0.01142 2.12316 + D392 -2.09670 -0.00192 0.00454 -0.01399 -0.00944 -2.10614 + D393 -0.02813 -0.00153 0.00551 -0.01970 -0.01417 -0.04230 + D394 -0.36375 -0.00004 0.00836 -0.02162 -0.01328 -0.37703 + D395 1.68815 -0.00040 0.00866 -0.01996 -0.01130 1.67685 + D396 -2.52647 -0.00001 0.00963 -0.02567 -0.01603 -2.54249 + D397 3.13287 -0.00009 -0.00033 0.00191 0.00159 3.13446 + D398 -0.01075 -0.00002 0.00036 0.00373 0.00409 -0.00666 + D399 -0.01124 0.00001 -0.00020 0.00024 0.00004 -0.01121 + D400 3.12832 0.00008 0.00048 0.00206 0.00254 3.13086 + D401 -0.01392 0.00002 -0.00028 -0.00234 -0.00262 -0.01654 + D402 3.13642 -0.00004 0.00007 -0.00265 -0.00259 3.13383 + D403 3.12566 0.00009 0.00040 -0.00054 -0.00014 3.12552 + D404 -0.00719 0.00003 0.00075 -0.00085 -0.00010 -0.00729 + D405 0.01835 -0.00004 0.00006 -0.00223 -0.00217 0.01618 + D406 -3.13203 0.00002 -0.00029 -0.00191 -0.00220 -3.13423 + D407 -3.12762 -0.00014 0.00094 -0.00059 0.00034 -3.12727 + D408 0.00519 -0.00008 0.00059 -0.00028 0.00031 0.00550 + Item Value Threshold Converged? + Maximum Force 0.009997 0.000450 NO + RMS Force 0.001060 0.000300 NO + Maximum Displacement 0.735874 0.001800 NO + RMS Displacement 0.099306 0.001200 NO + Predicted change in Energy=-9.830306D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 15:41:54 2021, MaxMem= 4294967296 cpu: 45.3 elap: 3.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.57D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.392697 -5.361540 -2.005748 + 2 6 0 -3.589919 -4.332203 -2.924415 + 3 6 0 -2.894124 -3.131066 -2.770045 + 4 6 0 -1.988931 -2.949185 -1.717020 + 5 6 0 -1.823459 -3.983617 -0.792139 + 6 6 0 -2.521066 -5.182431 -0.927377 + 7 1 0 -3.935287 -6.298023 -2.122800 + 8 1 0 -4.285845 -4.432728 -3.754585 + 9 1 0 -1.138084 -3.829339 0.035059 + 10 1 0 -2.381113 -5.978252 -0.197987 + 11 8 0 -3.127867 -2.115810 -3.664067 + 12 6 0 -3.104856 -0.826401 -3.026194 + 13 1 0 -3.844489 -0.833954 -2.216242 + 14 1 0 -3.416356 -0.104574 -3.785625 + 15 17 0 -1.366557 2.047754 -3.766599 + 16 6 0 -0.935578 3.129563 0.310865 + 17 7 0 -2.078290 2.594017 -0.185289 + 18 1 0 -2.076550 2.287371 -1.153056 + 19 7 0 0.124807 3.057751 -0.535086 + 20 1 0 -0.071680 2.621897 -1.430823 + 21 6 0 1.240145 4.001750 -0.581602 + 22 6 0 1.054654 4.891171 -1.825411 + 23 1 0 1.170030 4.615082 0.317999 + 24 6 0 3.775942 4.158047 -1.001133 + 25 6 0 2.246374 5.800987 -2.109928 + 26 1 0 0.888366 4.241520 -2.699245 + 27 1 0 0.132213 5.470488 -1.690723 + 28 6 0 3.516676 4.968132 -2.268342 + 29 1 0 4.664586 3.523711 -1.110024 + 30 1 0 3.990994 4.847351 -0.175552 + 31 1 0 2.050336 6.392806 -3.013494 + 32 1 0 2.375813 6.517926 -1.284355 + 33 1 0 4.382559 5.609132 -2.478682 + 34 1 0 3.407462 4.291856 -3.130912 + 35 6 0 -3.282677 2.355067 0.588063 + 36 1 0 -3.224782 3.034652 1.437733 + 37 6 0 -3.265273 0.899947 1.076593 + 38 6 0 -4.563587 2.733547 -0.213345 + 39 6 0 -5.786736 2.502999 0.688424 + 40 1 0 -5.889660 1.448619 0.975174 + 41 1 0 -5.727336 3.105246 1.603949 + 42 1 0 -6.701948 2.793292 0.157409 + 43 6 0 -4.719133 1.908060 -1.497018 + 44 1 0 -3.875831 2.046710 -2.185820 + 45 1 0 -4.809530 0.840437 -1.276253 + 46 1 0 -5.623101 2.228492 -2.031087 + 47 6 0 -4.462603 4.225788 -0.566631 + 48 1 0 -4.345886 4.839965 0.335582 + 49 1 0 -3.606297 4.424462 -1.222195 + 50 1 0 -5.372104 4.550964 -1.087906 + 51 8 0 -3.035315 -0.016392 0.267677 + 52 6 0 -3.420279 -0.737273 2.921931 + 53 6 0 -3.642618 1.671870 3.446277 + 54 6 0 -3.732902 -0.505887 4.426744 + 55 6 0 -3.279322 0.919734 4.723613 + 56 1 0 -4.685917 2.013119 3.471446 + 57 1 0 -2.990590 2.530955 3.265547 + 58 1 0 -4.818211 -0.587829 4.576380 + 59 1 0 -3.249513 -1.264337 5.049911 + 60 1 0 -3.770391 1.349538 5.603128 + 61 1 0 -2.197725 0.959302 4.894838 + 62 7 0 -3.473117 0.657755 2.382399 + 63 6 0 -4.507533 -1.615104 2.292319 + 64 1 0 -4.263410 -1.890510 1.264255 + 65 1 0 -4.645310 -2.524970 2.887558 + 66 1 0 -5.457289 -1.067315 2.298716 + 67 6 0 -2.007305 -1.305223 2.754092 + 68 6 0 -1.795603 -2.665154 2.675504 + 69 6 0 -0.876553 -0.440150 2.744346 + 70 6 0 -0.489379 -3.215054 2.617572 + 71 1 0 -2.634335 -3.355774 2.656404 + 72 6 0 0.403202 -0.939189 2.710546 + 73 1 0 -1.014723 0.637451 2.740659 + 74 6 0 0.638362 -2.337869 2.660298 + 75 1 0 1.251691 -0.256221 2.705962 + 76 7 0 2.900281 2.543866 0.630697 + 77 6 0 3.332412 1.231277 0.660725 + 78 6 0 3.072785 3.120182 1.896323 + 79 6 0 3.750970 0.956885 1.962249 + 80 6 0 3.571158 2.146339 2.726888 + 81 1 0 3.818757 2.268655 3.774484 + 82 6 0 2.756466 4.533973 2.258253 + 83 1 0 3.116050 4.712557 3.277229 + 84 1 0 3.243778 5.266845 1.604244 + 85 1 0 1.676712 4.724590 2.244265 + 86 6 0 4.405814 -0.247011 2.473133 + 87 8 0 4.760763 -1.099272 1.487234 + 88 6 0 5.414036 -2.332733 1.851948 + 89 1 0 6.429561 -2.100657 2.197817 + 90 1 0 4.877374 -2.793226 2.689249 + 91 6 0 5.415114 -3.203574 0.616295 + 92 1 0 5.911982 -4.157838 0.831103 + 93 1 0 4.390642 -3.405416 0.283537 + 94 1 0 5.947145 -2.710812 -0.206492 + 95 8 0 4.633439 -0.462395 3.653442 + 96 6 0 3.298056 0.289072 -0.474080 + 97 6 0 2.554575 -0.867978 -0.349954 + 98 6 0 4.131819 0.454605 -1.614978 + 99 6 0 2.640962 -1.907352 -1.304611 + 100 1 0 1.903439 -1.008180 0.505305 + 101 6 0 4.207542 -0.521361 -2.580723 + 102 1 0 4.739902 1.352162 -1.706723 + 103 6 0 1.931509 -3.126906 -1.140907 + 104 6 0 3.475663 -1.732679 -2.453768 + 105 1 0 4.852705 -0.383097 -3.447294 + 106 6 0 2.025743 -4.122944 -2.084682 + 107 1 0 1.310746 -3.248001 -0.258642 + 108 6 0 3.543804 -2.776501 -3.414624 + 109 6 0 2.832468 -3.942516 -3.235877 + 110 1 0 1.469748 -5.049256 -1.953957 + 111 1 0 4.172936 -2.643218 -4.293886 + 112 1 0 2.893246 -4.735684 -3.979189 + 113 6 0 2.590460 3.254894 -0.617043 + 114 1 0 2.496799 2.475503 -1.381157 + 115 16 0 -0.841349 3.804190 1.866164 + 116 6 0 -1.109883 -1.718119 -1.660314 + 117 1 0 -0.171805 -1.996234 -2.157179 + 118 8 0 -0.730066 -1.363918 -0.351560 + 119 6 0 -1.748120 -0.475128 -2.439819 + 120 1 0 -1.923198 0.256051 -1.652363 + 121 6 0 -0.727337 0.079637 -3.408917 + 122 6 0 -0.646043 -0.563471 -4.764388 + 123 1 0 0.089351 -0.055922 -5.396314 + 124 1 0 -0.313965 -1.601503 -4.615581 + 125 1 0 -1.611357 -0.595966 -5.274807 + 126 6 0 0.606229 0.516761 -2.829702 + 127 1 0 1.449943 -0.016283 -3.280068 + 128 1 0 0.579248 1.567383 -3.139636 + 129 1 0 0.654726 0.412870 -1.743936 + 130 1 0 -1.519650 -0.980792 0.090097 + 131 6 0 1.943902 -2.892809 2.632346 + 132 6 0 2.129444 -4.252226 2.530376 + 133 1 0 2.794671 -2.222028 2.696951 + 134 1 0 3.135166 -4.666252 2.503143 + 135 6 0 -0.265510 -4.614768 2.511912 + 136 6 0 1.013837 -5.121091 2.459653 + 137 1 0 -1.124705 -5.283320 2.471008 + 138 1 0 1.172389 -6.194382 2.371834 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0376416 0.0353214 0.0300502 + Leave Link 202 at Thu Oct 7 15:41:54 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13263.8194165585 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034924436 Hartrees. + Nuclear repulsion after empirical dispersion term = 13263.4159241149 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7288 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.70% + GePol: Cavity surface area = 896.691 Ang**2 + GePol: Cavity volume = 1284.776 Ang**3 + Leave Link 301 at Thu Oct 7 15:41:54 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1222 1219 1219 1219 1222 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 15:42:03 2021, MaxMem= 4294967296 cpu: 134.4 elap: 8.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 15:42:03 2021, MaxMem= 4294967296 cpu: 6.4 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999923 0.003641 0.011364 0.003479 Ang= 1.42 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10033192670 + Leave Link 401 at Thu Oct 7 15:42:20 2021, MaxMem= 4294967296 cpu: 271.3 elap: 17.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 159344832. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.25D-14 for 7288. + Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3909 214. + Iteration 1 A^-1*A deviation from unit magnitude is 1.25D-14 for 7288. + Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 5131 3881. + E= -3705.17402578001 + DIIS: error= 3.39D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.17402578001 IErMin= 1 ErrMin= 3.39D-03 + ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-02 BMatP= 2.36D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.514 Goal= None Shift= 0.000 + GapD= 0.514 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.52D-04 MaxDP=1.82D-02 OVMax= 2.02D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.52D-04 CP: 1.00D+00 + E= -3705.21332472916 Delta-E= -0.039298949152 Rises=F Damp=F + DIIS: error= 4.89D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21332472916 IErMin= 2 ErrMin= 4.89D-04 + ErrMax= 4.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 2.36D-02 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 + Coeff-Com: -0.581D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.578D-01 0.106D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.01D-05 MaxDP=2.76D-03 DE=-3.93D-02 OVMax= 5.85D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.83D-05 CP: 1.00D+00 1.05D+00 + E= -3705.21349997694 Delta-E= -0.000175247776 Rises=F Damp=F + DIIS: error= 4.04D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21349997694 IErMin= 3 ErrMin= 4.04D-04 + ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-04 BMatP= 2.55D-04 + IDIUse=3 WtCom= 3.32D-01 WtEn= 6.68D-01 + Coeff-Com: -0.402D-01 0.624D+00 0.416D+00 + Coeff-En: 0.000D+00 0.302D+00 0.698D+00 + Coeff: -0.134D-01 0.409D+00 0.604D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.10D-05 MaxDP=3.90D-03 DE=-1.75D-04 OVMax= 7.05D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.99D-05 CP: 1.00D+00 1.06D+00 3.85D-01 + E= -3705.21362345702 Delta-E= -0.000123480077 Rises=F Damp=F + DIIS: error= 3.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21362345702 IErMin= 4 ErrMin= 3.40D-04 + ErrMax= 3.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 2.55D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 + Coeff-Com: -0.109D-01 0.136D+00 0.429D+00 0.445D+00 + Coeff-En: 0.000D+00 0.000D+00 0.412D+00 0.588D+00 + Coeff: -0.108D-01 0.136D+00 0.429D+00 0.446D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=2.24D-03 DE=-1.23D-04 OVMax= 3.58D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.15D-06 CP: 1.00D+00 1.06D+00 6.40D-01 5.64D-01 + E= -3705.21383358504 Delta-E= -0.000210128022 Rises=F Damp=F + DIIS: error= 8.47D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21383358504 IErMin= 5 ErrMin= 8.47D-05 + ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-06 BMatP= 2.22D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-02-0.802D-03 0.215D+00 0.283D+00 0.504D+00 + Coeff: -0.128D-02-0.802D-03 0.215D+00 0.283D+00 0.504D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=4.03D-04 DE=-2.10D-04 OVMax= 5.24D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.81D-06 CP: 1.00D+00 1.06D+00 6.52D-01 5.98D-01 6.12D-01 + E= -3705.21383871581 Delta-E= -0.000005130772 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21383871581 IErMin= 6 ErrMin= 2.57D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 6.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.519D-03-0.173D-01 0.785D-01 0.118D+00 0.306D+00 0.515D+00 + Coeff: 0.519D-03-0.173D-01 0.785D-01 0.118D+00 0.306D+00 0.515D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.92D-07 MaxDP=9.39D-05 DE=-5.13D-06 OVMax= 1.76D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.30D-07 CP: 1.00D+00 1.06D+00 6.56D-01 6.06D-01 6.36D-01 + CP: 5.58D-01 + E= -3705.21383928529 Delta-E= -0.000000569482 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21383928529 IErMin= 7 ErrMin= 4.29D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 6.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-03-0.103D-01 0.251D-01 0.413D-01 0.130D+00 0.299D+00 + Coeff-Com: 0.515D+00 + Coeff: 0.432D-03-0.103D-01 0.251D-01 0.413D-01 0.130D+00 0.299D+00 + Coeff: 0.515D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.95D-07 MaxDP=2.98D-05 DE=-5.69D-07 OVMax= 6.93D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.70D-07 CP: 1.00D+00 1.06D+00 6.57D-01 6.07D-01 6.41D-01 + CP: 5.98D-01 5.77D-01 + E= -3705.21383934289 Delta-E= -0.000000057600 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21383934289 IErMin= 8 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 5.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-03-0.354D-02 0.476D-02 0.899D-02 0.352D-01 0.100D+00 + Coeff-Com: 0.265D+00 0.589D+00 + Coeff: 0.170D-03-0.354D-02 0.476D-02 0.899D-02 0.352D-01 0.100D+00 + Coeff: 0.265D+00 0.589D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.01D-08 MaxDP=1.05D-05 DE=-5.76D-08 OVMax= 2.26D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.60D-08 CP: 1.00D+00 1.06D+00 6.57D-01 6.07D-01 6.43D-01 + CP: 6.02D-01 6.34D-01 7.03D-01 + E= -3705.21383934562 Delta-E= -0.000000002725 Rises=F Damp=F + DIIS: error= 4.98D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21383934562 IErMin= 9 ErrMin= 4.98D-07 + ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 4.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D-04-0.475D-03-0.887D-03-0.880D-03 0.109D-02 0.129D-01 + Coeff-Com: 0.748D-01 0.338D+00 0.575D+00 + Coeff: 0.322D-04-0.475D-03-0.887D-03-0.880D-03 0.109D-02 0.129D-01 + Coeff: 0.748D-01 0.338D+00 0.575D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.58D-08 MaxDP=3.48D-06 DE=-2.72D-09 OVMax= 8.53D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.19D-08 CP: 1.00D+00 1.06D+00 6.57D-01 6.07D-01 6.44D-01 + CP: 6.05D-01 6.34D-01 7.84D-01 6.39D-01 + E= -3705.21383934718 Delta-E= -0.000000001557 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21383934718 IErMin=10 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 7.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-06 0.114D-03-0.102D-02-0.148D-02-0.317D-02-0.335D-02 + Coeff-Com: 0.143D-01 0.131D+00 0.338D+00 0.526D+00 + Coeff: 0.448D-06 0.114D-03-0.102D-02-0.148D-02-0.317D-02-0.335D-02 + Coeff: 0.143D-01 0.131D+00 0.338D+00 0.526D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.19D-08 MaxDP=1.11D-06 DE=-1.56D-09 OVMax= 2.29D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 6.71D-09 CP: 1.00D+00 1.06D+00 6.57D-01 6.07D-01 6.43D-01 + CP: 6.05D-01 6.40D-01 7.85D-01 6.94D-01 6.10D-01 + E= -3705.21383934655 Delta-E= 0.000000000629 Rises=F Damp=F + DIIS: error= 3.84D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.21383934718 IErMin=11 ErrMin= 3.84D-08 + ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-12 BMatP= 1.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.239D-05 0.106D-03-0.510D-03-0.766D-03-0.190D-02-0.297D-02 + Coeff-Com: 0.181D-02 0.464D-01 0.145D+00 0.299D+00 0.514D+00 + Coeff: -0.239D-05 0.106D-03-0.510D-03-0.766D-03-0.190D-02-0.297D-02 + Coeff: 0.181D-02 0.464D-01 0.145D+00 0.299D+00 0.514D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.62D-09 MaxDP=4.26D-07 DE= 6.29D-10 OVMax= 7.34D-07 + + Error on total polarization charges = 0.01459 + SCF Done: E(RB3LYP) = -3705.21383935 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0042 + KE= 3.689864980628D+03 PE=-3.518795847295D+04 EE= 1.452946372886D+04 + Leave Link 502 at Thu Oct 7 16:06:15 2021, MaxMem= 4294967296 cpu: 22643.5 elap: 1434.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 265 + Leave Link 701 at Thu Oct 7 16:06:38 2021, MaxMem= 4294967296 cpu: 345.2 elap: 21.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 16:06:38 2021, MaxMem= 4294967296 cpu: 0.3 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 16:10:49 2021, MaxMem= 4294967296 cpu: 3998.6 elap: 250.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.45035459D+00 2.71931708D-01-1.53005700D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000024473 0.000285332 0.000209948 + 2 6 0.000176989 -0.000004067 -0.000170899 + 3 6 -0.000028588 0.000174737 0.000433097 + 4 6 0.000368409 -0.000229398 0.000381064 + 5 6 -0.000209724 -0.000302497 -0.000252804 + 6 6 -0.000082602 -0.000045923 -0.000097620 + 7 1 0.000010004 0.000028360 0.000016221 + 8 1 -0.000012531 -0.000031395 0.000009589 + 9 1 -0.000394539 -0.000077324 -0.000290318 + 10 1 -0.000118062 0.000102813 0.000007473 + 11 8 -0.000206431 0.000102266 -0.000012677 + 12 6 0.000919432 0.000016497 0.000944335 + 13 1 -0.000363352 0.000086842 0.000285482 + 14 1 0.000209066 -0.000153139 0.000132957 + 15 17 0.024205895 -0.004968037 0.007431771 + 16 6 0.000118616 -0.000945714 -0.000336460 + 17 7 -0.000384214 -0.000691576 -0.000370255 + 18 1 -0.000382460 -0.000357800 0.000587134 + 19 7 0.000790134 0.000495488 -0.001043323 + 20 1 0.000370071 0.000171487 0.000851059 + 21 6 -0.000058327 0.000060619 0.000517842 + 22 6 0.000369397 -0.000032274 -0.000141944 + 23 1 -0.000169043 -0.000193954 0.000785158 + 24 6 -0.000165769 0.000115520 0.000108643 + 25 6 0.000154284 0.000053702 -0.000002363 + 26 1 -0.000041929 -0.000000166 0.000045185 + 27 1 0.000052371 0.000023611 0.000015712 + 28 6 -0.000287709 -0.000075205 0.000028399 + 29 1 -0.000017031 0.000196285 -0.000060166 + 30 1 -0.000042096 -0.000169732 0.000390462 + 31 1 0.000004399 -0.000002835 -0.000034566 + 32 1 -0.000007113 0.000023268 0.000040820 + 33 1 -0.000032293 0.000017695 0.000044169 + 34 1 -0.000002441 0.000027704 -0.000043070 + 35 6 0.000310590 0.000166753 0.000469984 + 36 1 0.000046407 -0.000124899 0.000248378 + 37 6 -0.000293774 -0.000113180 -0.001402150 + 38 6 0.000545805 0.000174959 -0.000080918 + 39 6 -0.000256988 0.000141150 0.000171986 + 40 1 -0.000040697 -0.000052690 0.000007736 + 41 1 -0.000042933 -0.000000217 -0.000142354 + 42 1 -0.000002790 0.000001260 0.000012521 + 43 6 0.000247537 -0.000055936 0.000051587 + 44 1 0.000353895 0.000021928 -0.000141778 + 45 1 0.000120562 0.000421283 -0.000003804 + 46 1 0.000018491 0.000026774 0.000098705 + 47 6 0.000238830 0.000174610 0.000217543 + 48 1 0.000026634 0.000031544 -0.000050332 + 49 1 0.000231600 0.000023130 -0.000116783 + 50 1 -0.000006136 0.000071122 0.000015822 + 51 8 0.000622536 0.001811829 -0.000572813 + 52 6 -0.000269718 0.000568631 -0.000226094 + 53 6 0.000171948 0.000179928 -0.000063080 + 54 6 0.000719790 -0.000059121 -0.000080382 + 55 6 -0.000601512 -0.000416093 0.000783818 + 56 1 0.000096871 -0.000012836 0.000149448 + 57 1 0.000009512 -0.000201397 -0.000171923 + 58 1 0.000000207 -0.000215845 -0.000025651 + 59 1 -0.000125650 0.000041646 0.000089652 + 60 1 0.000097924 -0.000039400 0.000045503 + 61 1 -0.000640867 -0.000047500 0.000331044 + 62 7 -0.000092823 -0.000088798 -0.000636135 + 63 6 -0.000081377 0.000393493 0.000546393 + 64 1 -0.000296530 -0.000028979 0.000273241 + 65 1 -0.000031742 -0.000071969 0.000270673 + 66 1 0.000070121 -0.000053152 -0.000014763 + 67 6 -0.000519430 0.000710139 0.000265909 + 68 6 0.000376004 -0.000032838 -0.000575240 + 69 6 -0.000352815 -0.000251821 -0.000770527 + 70 6 0.000083006 -0.000048674 0.000154729 + 71 1 0.000205422 -0.000190834 0.000104814 + 72 6 0.000449998 -0.000222248 -0.000805407 + 73 1 0.000121403 0.000308496 -0.000786383 + 74 6 0.000036774 0.000309469 0.000005084 + 75 1 0.000198608 0.000239842 -0.000239498 + 76 7 -0.002085258 -0.000630845 0.000731097 + 77 6 0.002234224 -0.000402223 0.000512044 + 78 6 0.000942105 -0.000018191 -0.000776984 + 79 6 -0.000695692 0.000663424 -0.001022691 + 80 6 -0.000215331 -0.000069816 0.000303686 + 81 1 0.000058645 0.000072087 0.000010355 + 82 6 0.000056518 0.000107721 -0.000389305 + 83 1 0.000109920 0.000037524 -0.000004322 + 84 1 -0.000021168 -0.000165580 -0.000244932 + 85 1 -0.000206361 -0.000069430 -0.000492856 + 86 6 -0.000649367 0.000615353 -0.000923033 + 87 8 -0.000726399 -0.000849180 -0.001174196 + 88 6 -0.000950219 0.000204190 -0.000013183 + 89 1 0.000061490 -0.000008405 -0.000107790 + 90 1 -0.000309409 0.000008676 0.000070222 + 91 6 0.000292620 -0.000503400 -0.000189133 + 92 1 -0.000010689 0.000006538 -0.000034448 + 93 1 -0.000435044 -0.000330308 -0.000193204 + 94 1 0.000137040 0.000069586 -0.000060515 + 95 8 0.000067222 -0.000492019 0.001013449 + 96 6 -0.000161753 0.000149536 0.000165825 + 97 6 0.000008808 -0.000187268 0.000605950 + 98 6 0.000433087 0.000249779 0.000004897 + 99 6 0.000399223 0.000784144 0.000142666 + 100 1 0.000064480 0.000190471 0.000580190 + 101 6 0.000157170 0.000067633 0.000292097 + 102 1 0.000068020 -0.000253706 0.000038575 + 103 6 0.000963453 0.000706706 0.000716736 + 104 6 0.000126139 0.000137115 -0.000019104 + 105 1 0.000030050 -0.000037964 -0.000015688 + 106 6 0.000399436 0.000211352 0.000188527 + 107 1 0.000590768 -0.000318218 -0.000730217 + 108 6 -0.000040288 -0.000053335 -0.000148003 + 109 6 -0.000170804 -0.000144149 -0.000044368 + 110 1 -0.000032636 -0.000147724 -0.000037923 + 111 1 0.000055467 0.000023277 0.000011129 + 112 1 0.000011057 0.000008375 -0.000033702 + 113 6 0.000239555 0.000582569 -0.000124025 + 114 1 0.000182260 0.000227614 0.000032146 + 115 16 -0.000241851 0.000600337 -0.000379580 + 116 6 0.002141469 0.009549638 0.005373513 + 117 1 -0.000509716 0.000307784 0.000273351 + 118 8 -0.000373286 0.000600279 0.001526164 + 119 6 -0.006067165 -0.010878039 -0.006148445 + 120 1 -0.000245545 0.000706734 -0.000125327 + 121 6 0.003620985 0.014094374 0.002474509 + 122 6 0.000371572 0.000835568 0.000100970 + 123 1 0.000094893 -0.000011234 0.000025478 + 124 1 -0.000539167 -0.000266174 -0.000403635 + 125 1 0.000268612 -0.000256437 0.000031626 + 126 6 -0.000644548 -0.001660438 0.001268387 + 127 1 0.000513871 -0.000131319 -0.000651522 + 128 1 -0.027212394 -0.010104863 -0.010067961 + 129 1 0.001018062 0.000881463 -0.000155834 + 130 1 -0.000658514 -0.001891693 -0.000142997 + 131 6 0.000090130 0.000358735 -0.000044140 + 132 6 -0.000062938 0.000086266 0.000227813 + 133 1 0.000941451 -0.000475821 0.000147218 + 134 1 -0.000217481 -0.000059671 0.000115006 + 135 6 0.000063754 0.000105191 0.000008032 + 136 6 0.000108379 -0.000026859 0.000099988 + 137 1 0.000027486 0.000028596 0.000038952 + 138 1 0.000021623 -0.000025082 -0.000050147 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027212394 RMS 0.002314615 + Leave Link 716 at Thu Oct 7 16:10:49 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021695708 RMS 0.001789862 + Search for a local minimum. + Step number 36 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14539D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 34 33 36 35 + DE= 2.99D-04 DEPred=-9.83D-04 R=-3.04D-01 + Trust test=-3.04D-01 RLast= 2.27D-01 DXMaxT set to 8.92D-02 + ITU= -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 + ITU= 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00185 0.00241 0.00257 0.00269 0.00274 + Eigenvalues --- 0.00340 0.00427 0.00430 0.00475 0.00504 + Eigenvalues --- 0.00548 0.00604 0.00640 0.00688 0.00854 + Eigenvalues --- 0.00891 0.00929 0.00995 0.01143 0.01159 + Eigenvalues --- 0.01246 0.01296 0.01314 0.01365 0.01399 + Eigenvalues --- 0.01465 0.01490 0.01505 0.01539 0.01658 + Eigenvalues --- 0.01678 0.01758 0.01766 0.01771 0.01788 + Eigenvalues --- 0.01791 0.01812 0.01821 0.01841 0.01848 + Eigenvalues --- 0.01889 0.01926 0.01953 0.01988 0.01991 + Eigenvalues --- 0.01996 0.02000 0.02006 0.02014 0.02025 + Eigenvalues --- 0.02057 0.02071 0.02084 0.02088 0.02102 + Eigenvalues --- 0.02114 0.02116 0.02124 0.02132 0.02136 + Eigenvalues --- 0.02146 0.02149 0.02152 0.02157 0.02164 + Eigenvalues --- 0.02169 0.02171 0.02175 0.02177 0.02183 + Eigenvalues --- 0.02201 0.02212 0.02247 0.02249 0.02262 + Eigenvalues --- 0.02307 0.02383 0.02640 0.02692 0.02736 + Eigenvalues --- 0.02839 0.02932 0.03124 0.03478 0.03571 + Eigenvalues --- 0.03615 0.03704 0.03870 0.04037 0.04241 + Eigenvalues --- 0.04265 0.04369 0.04492 0.04558 0.04646 + Eigenvalues --- 0.04683 0.04759 0.04798 0.04867 0.04930 + Eigenvalues --- 0.05021 0.05117 0.05152 0.05173 0.05204 + Eigenvalues --- 0.05304 0.05322 0.05338 0.05406 0.05410 + Eigenvalues --- 0.05451 0.05486 0.05530 0.05540 0.05559 + Eigenvalues --- 0.05573 0.05617 0.05645 0.05659 0.05694 + Eigenvalues --- 0.05735 0.05751 0.05789 0.05802 0.05813 + Eigenvalues --- 0.05907 0.06058 0.06257 0.06307 0.06358 + Eigenvalues --- 0.06438 0.06727 0.06866 0.06921 0.07010 + Eigenvalues --- 0.07125 0.07182 0.07559 0.07702 0.07836 + Eigenvalues --- 0.07957 0.07958 0.07976 0.08212 0.08367 + Eigenvalues --- 0.08414 0.08466 0.08540 0.08739 0.09082 + Eigenvalues --- 0.09190 0.09483 0.09880 0.10519 0.10780 + Eigenvalues --- 0.10964 0.11219 0.11298 0.11709 0.11769 + Eigenvalues --- 0.12011 0.12296 0.12835 0.13574 0.13730 + Eigenvalues --- 0.14390 0.14755 0.14971 0.15376 0.15676 + Eigenvalues --- 0.15862 0.15923 0.15955 0.15972 0.15978 + Eigenvalues --- 0.15987 0.15990 0.15992 0.15994 0.15997 + Eigenvalues --- 0.15997 0.15997 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16010 + Eigenvalues --- 0.16013 0.16024 0.16036 0.16067 0.16075 + Eigenvalues --- 0.16136 0.16578 0.16677 0.18040 0.18281 + Eigenvalues --- 0.18788 0.19284 0.19685 0.19987 0.20506 + Eigenvalues --- 0.20887 0.21613 0.21977 0.21992 0.21996 + Eigenvalues --- 0.22005 0.22205 0.22322 0.22356 0.22593 + Eigenvalues --- 0.22686 0.22750 0.22913 0.23366 0.23490 + Eigenvalues --- 0.23531 0.23777 0.24059 0.24238 0.24329 + Eigenvalues --- 0.24510 0.24665 0.24729 0.24737 0.24802 + Eigenvalues --- 0.24858 0.24936 0.24966 0.25036 0.25388 + Eigenvalues --- 0.25497 0.25640 0.26261 0.26600 0.27429 + Eigenvalues --- 0.27618 0.28122 0.28438 0.28536 0.28655 + Eigenvalues --- 0.28775 0.28961 0.29035 0.29163 0.29314 + Eigenvalues --- 0.29422 0.29488 0.29600 0.29759 0.30142 + Eigenvalues --- 0.30805 0.31141 0.31403 0.32597 0.33115 + Eigenvalues --- 0.33521 0.33528 0.33582 0.33605 0.33693 + Eigenvalues --- 0.33706 0.33771 0.33864 0.33876 0.33882 + Eigenvalues --- 0.33895 0.33909 0.33918 0.33926 0.33930 + Eigenvalues --- 0.33938 0.33948 0.33952 0.33969 0.34007 + Eigenvalues --- 0.34009 0.34012 0.34023 0.34047 0.34058 + Eigenvalues --- 0.34082 0.34107 0.34127 0.34138 0.34142 + Eigenvalues --- 0.34152 0.34168 0.34206 0.34209 0.34224 + Eigenvalues --- 0.34232 0.34285 0.34325 0.34345 0.34383 + Eigenvalues --- 0.34463 0.34510 0.34556 0.34577 0.34627 + Eigenvalues --- 0.34699 0.34775 0.34839 0.34874 0.34887 + Eigenvalues --- 0.34895 0.34900 0.34927 0.34983 0.34989 + Eigenvalues --- 0.35009 0.35015 0.35027 0.35049 0.35091 + Eigenvalues --- 0.35115 0.35119 0.35183 0.35203 0.35265 + Eigenvalues --- 0.35474 0.35526 0.35590 0.35592 0.35704 + Eigenvalues --- 0.36192 0.36509 0.36667 0.36714 0.37004 + Eigenvalues --- 0.37059 0.38054 0.38405 0.38903 0.39294 + Eigenvalues --- 0.39624 0.39822 0.39845 0.40175 0.40334 + Eigenvalues --- 0.40824 0.40951 0.41740 0.41854 0.41990 + Eigenvalues --- 0.42159 0.42540 0.42646 0.42733 0.42898 + Eigenvalues --- 0.43133 0.43228 0.43830 0.44717 0.44878 + Eigenvalues --- 0.45575 0.46496 0.46578 0.46978 0.47633 + Eigenvalues --- 0.47810 0.47879 0.48005 0.48091 0.48619 + Eigenvalues --- 0.49063 0.49108 0.49194 0.49659 0.49787 + Eigenvalues --- 0.52423 0.54173 0.54433 0.55524 0.58061 + Eigenvalues --- 0.58399 0.72434 0.74776 0.93706 0.95290 + Eigenvalues --- 2.06161 2.70855 4.77539 10.78286 23.62883 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.80709004D-03 EMin= 1.84876185D-03 + Quartic linear search produced a step of -0.56236. + Maximum step size ( 0.089) exceeded in Quadratic search. + -- Step size scaled by 0.997 + Iteration 1 RMS(Cart)= 0.08835192 RMS(Int)= 0.00267206 + Iteration 2 RMS(Cart)= 0.00741487 RMS(Int)= 0.00002772 + Iteration 3 RMS(Cart)= 0.00005095 RMS(Int)= 0.00002400 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002400 + Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000060 + Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000066 + ITry= 1 IFail=0 DXMaxC= 8.50D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63370 -0.00030 0.00027 -0.00199 -0.00172 2.63198 + R2 2.64204 0.00041 -0.00014 -0.00033 -0.00047 2.64157 + R3 2.05720 -0.00001 -0.00004 0.00003 -0.00001 2.05719 + R4 2.63933 -0.00028 -0.00077 0.00046 -0.00031 2.63902 + R5 2.05590 0.00000 -0.00008 0.00011 0.00003 2.05593 + R6 2.64651 -0.00008 0.00109 0.00042 0.00152 2.64802 + R7 2.59427 -0.00101 0.00137 -0.00406 -0.00267 2.59160 + R8 2.64078 0.00036 -0.00005 -0.00082 -0.00087 2.63990 + R9 2.86059 0.00043 -0.00085 0.00527 0.00442 2.86500 + R10 2.63351 -0.00008 0.00001 0.00037 0.00037 2.63388 + R11 2.05085 0.00047 0.00029 -0.00139 -0.00111 2.04974 + R12 2.05705 -0.00008 -0.00013 -0.00040 -0.00053 2.05652 + R13 2.71883 -0.00114 -0.00032 -0.00109 -0.00141 2.71742 + R14 2.07279 -0.00045 -0.00006 0.00030 0.00024 2.07303 + R15 2.06560 0.00003 0.00012 -0.00016 -0.00004 2.06556 + R16 2.87087 0.00134 0.00312 0.00115 0.00427 2.87514 + R17 5.43469 -0.00572 -0.00080 -0.00478 -0.00555 5.42913 + R18 3.96843 -0.00643 0.00000 0.00000 -0.00001 3.96842 + R19 5.04015 0.00386 0.00311 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-0.00262 1.03593 + D316 3.12847 0.00022 0.00137 -0.00455 -0.00318 3.12529 + D317 -2.96728 -0.00316 -0.01109 0.00574 -0.00534 -2.97261 + D318 0.14793 -0.00153 -0.00641 0.00300 -0.00340 0.14453 + D319 0.04001 -0.00047 -0.00325 0.00990 0.00666 0.04667 + D320 -3.12797 0.00117 0.00144 0.00716 0.00859 -3.11937 + D321 2.99647 0.00212 0.01143 -0.00392 0.00752 3.00400 + D322 -0.11162 0.00188 0.00956 -0.00220 0.00736 -0.10426 + D323 -0.00614 -0.00028 0.00364 -0.00788 -0.00424 -0.01037 + D324 -3.11423 -0.00052 0.00176 -0.00616 -0.00440 -3.11862 + D325 3.08193 0.00120 0.00264 -0.00595 -0.00331 3.07861 + D326 -0.04584 0.00083 -0.00045 -0.00389 -0.00433 -0.05018 + D327 -0.03376 -0.00040 -0.00196 -0.00326 -0.00521 -0.03898 + D328 3.12166 -0.00078 -0.00504 -0.00119 -0.00623 3.11542 + D329 -0.02134 0.00070 -0.00026 -0.00023 -0.00048 -0.02182 + D330 -3.13773 0.00004 -0.00188 0.00256 0.00068 -3.13705 + D331 3.08666 0.00095 0.00164 -0.00197 -0.00032 3.08634 + D332 -0.02974 0.00029 0.00002 0.00082 0.00084 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3.13408 0.00003 -0.00073 -0.00105 -0.00178 3.13230 + D351 3.12220 0.00057 0.00142 -0.00016 0.00126 3.12346 + D352 -0.01313 0.00036 0.00059 -0.00028 0.00032 -0.01281 + D353 0.01442 -0.00025 0.00069 -0.00135 -0.00065 0.01377 + D354 -3.13405 -0.00005 0.00061 -0.00031 0.00031 -3.13374 + D355 -3.13985 -0.00009 0.00058 -0.00191 -0.00133 -3.14118 + D356 -0.00514 0.00012 0.00049 -0.00086 -0.00037 -0.00551 + D357 -0.00633 0.00014 -0.00146 0.00236 0.00090 -0.00543 + D358 -3.14101 -0.00007 -0.00138 0.00132 -0.00006 -3.14107 + D359 3.12891 0.00034 -0.00062 0.00248 0.00186 3.13077 + D360 -0.00578 0.00014 -0.00054 0.00144 0.00089 -0.00488 + D361 -1.28003 0.00015 0.00865 -0.00858 0.00010 -1.27993 + D362 2.99775 0.00116 0.00878 -0.01791 -0.00913 2.98862 + D363 0.95421 0.00177 0.01087 -0.02023 -0.00940 0.94481 + D364 0.02153 0.00032 0.00128 -0.00712 -0.00582 0.01571 + D365 -2.76066 0.00115 0.00865 -0.01158 -0.00290 -2.76356 + D366 2.02057 0.00060 0.00697 -0.00617 0.00082 2.02139 + D367 -2.23880 0.00005 0.00911 -0.00903 0.00009 -2.23870 + D368 2.05924 0.00006 -0.00312 0.00109 -0.00203 2.05721 + D369 -0.72295 0.00090 0.00424 -0.00336 0.00089 -0.72206 + D370 -2.22491 0.00035 0.00256 0.00205 0.00461 -2.22030 + D371 -0.20109 -0.00020 0.00471 -0.00081 0.00388 -0.19721 + D372 -2.22093 0.00001 -0.00322 -0.00041 -0.00365 -2.22458 + D373 1.28006 0.00084 0.00414 -0.00487 -0.00073 1.27933 + D374 -0.22189 0.00029 0.00246 0.00054 0.00299 -0.21891 + D375 1.80193 -0.00026 0.00460 -0.00232 0.00226 1.80419 + D376 -0.72027 -0.00058 0.00614 -0.01209 -0.00595 -0.72622 + D377 3.07820 0.00145 0.00769 -0.00574 0.00197 3.08017 + D378 1.49391 0.00092 0.00267 -0.01156 -0.00890 1.48501 + D379 -0.99080 0.00294 0.00423 -0.00520 -0.00099 -0.99179 + D380 -2.82776 -0.00001 0.00314 -0.01115 -0.00802 -2.83578 + D381 0.97072 0.00201 0.00470 -0.00480 -0.00010 0.97061 + D382 1.08151 0.00144 0.00216 -0.02610 -0.02395 1.05756 + D383 -3.14013 0.00121 -0.00070 -0.02547 -0.02619 3.11686 + D384 -1.07569 0.00121 0.00074 -0.02627 -0.02554 -1.10123 + D385 3.09591 0.00045 0.00419 -0.02370 -0.01954 3.07637 + D386 -1.12574 0.00022 0.00133 -0.02308 -0.02178 -1.14751 + D387 0.93870 0.00022 0.00277 -0.02387 -0.02113 0.91758 + D388 -0.68862 -0.00195 -0.00096 -0.02038 -0.02130 -0.70992 + D389 1.37292 -0.00218 -0.00381 -0.01976 -0.02353 1.34938 + D390 -2.84583 -0.00218 -0.00237 -0.02055 -0.02288 -2.86871 + D391 2.12316 -0.00174 0.00642 -0.01440 -0.00798 2.11518 + D392 -2.10614 -0.00235 0.00531 -0.01312 -0.00783 -2.11397 + D393 -0.04230 -0.00172 0.00797 -0.01835 -0.01039 -0.05269 + D394 -0.37703 -0.00021 0.00747 -0.00693 0.00056 -0.37647 + D395 1.67685 -0.00082 0.00635 -0.00565 0.00071 1.67756 + D396 -2.54249 -0.00018 0.00901 -0.01088 -0.00186 -2.54435 + D397 3.13446 -0.00014 -0.00089 -0.00189 -0.00278 3.13168 + D398 -0.00666 -0.00017 -0.00230 0.00121 -0.00108 -0.00775 + D399 -0.01121 0.00002 -0.00002 0.00205 0.00203 -0.00918 + D400 3.13086 -0.00002 -0.00143 0.00515 0.00373 3.13459 + D401 -0.01654 0.00008 0.00147 0.00016 0.00163 -0.01491 + D402 3.13383 0.00007 0.00146 -0.00120 0.00025 3.13408 + D403 3.12552 0.00005 0.00008 0.00324 0.00332 3.12884 + D404 -0.00729 0.00004 0.00006 0.00188 0.00194 -0.00535 + D405 0.01618 0.00007 0.00122 -0.00169 -0.00047 0.01571 + D406 -3.13423 0.00008 0.00124 -0.00032 0.00092 -3.13331 + D407 -3.12727 -0.00007 -0.00019 -0.00252 -0.00271 -3.12998 + D408 0.00550 -0.00006 -0.00017 -0.00115 -0.00132 0.00417 + Item Value Threshold Converged? + Maximum Force 0.014781 0.000450 NO + RMS Force 0.001454 0.000300 NO + Maximum Displacement 0.849792 0.001800 NO + RMS Displacement 0.092683 0.001200 NO + Predicted change in Energy=-1.453533D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 16:10:52 2021, MaxMem= 4294967296 cpu: 48.2 elap: 3.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 5.54D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.412820 -5.417776 -1.830054 + 2 6 0 -3.651527 -4.414588 -2.766259 + 3 6 0 -2.964340 -3.203125 -2.664443 + 4 6 0 -2.025053 -2.984412 -1.647846 + 5 6 0 -1.822581 -3.991654 -0.701266 + 6 6 0 -2.511256 -5.200585 -0.784102 + 7 1 0 -3.949227 -6.362092 -1.905082 + 8 1 0 -4.374350 -4.542338 -3.569280 + 9 1 0 -1.116455 -3.807831 0.101303 + 10 1 0 -2.341661 -5.975162 -0.038726 + 11 8 0 -3.248165 -2.212606 -3.569480 + 12 6 0 -3.225178 -0.911996 -2.956522 + 13 1 0 -3.935613 -0.913999 -2.120646 + 14 1 0 -3.575815 -0.212539 -3.719783 + 15 17 0 -1.558069 1.973262 -3.813875 + 16 6 0 -0.900290 3.128447 0.287421 + 17 7 0 -2.061400 2.589043 -0.159171 + 18 1 0 -2.098065 2.256589 -1.117986 + 19 7 0 0.133483 3.034681 -0.587368 + 20 1 0 -0.095060 2.581299 -1.467449 + 21 6 0 1.245176 3.976392 -0.701986 + 22 6 0 1.017807 4.841285 -1.957495 + 23 1 0 1.209507 4.611618 0.183861 + 24 6 0 3.762433 4.106562 -1.220640 + 25 6 0 2.203417 5.735690 -2.308686 + 26 1 0 0.813660 4.175717 -2.810630 + 27 1 0 0.104898 5.429840 -1.799905 + 28 6 0 3.460269 4.887584 -2.497102 + 29 1 0 4.641766 3.463087 -1.347395 + 30 1 0 4.014626 4.814921 -0.422225 + 31 1 0 1.977295 6.309828 -3.216654 + 32 1 0 2.370349 6.469053 -1.504610 + 33 1 0 4.321787 5.516402 -2.756710 + 34 1 0 3.312105 4.191519 -3.337827 + 35 6 0 -3.232744 2.386581 0.667161 + 36 1 0 -3.122347 3.086059 1.494811 + 37 6 0 -3.205851 0.941443 1.188130 + 38 6 0 -4.533048 2.769485 -0.102163 + 39 6 0 -5.733600 2.590501 0.841057 + 40 1 0 -5.851287 1.546816 1.158873 + 41 1 0 -5.634970 3.215186 1.738053 + 42 1 0 -6.657053 2.887481 0.328524 + 43 6 0 -4.736897 1.916121 -1.363496 + 44 1 0 -3.906472 2.017589 -2.076084 + 45 1 0 -4.845671 0.856499 -1.115938 + 46 1 0 -5.645770 2.243959 -1.884564 + 47 6 0 -4.412164 4.249276 -0.499013 + 48 1 0 -4.260144 4.885205 0.382653 + 49 1 0 -3.568974 4.412003 -1.180989 + 50 1 0 -5.327834 4.579270 -1.006297 + 51 8 0 -3.012156 0.012494 0.382732 + 52 6 0 -3.306950 -0.670499 3.059013 + 53 6 0 -3.510138 1.742162 3.563821 + 54 6 0 -3.625931 -0.429601 4.559462 + 55 6 0 -3.145915 0.990353 4.841473 + 56 1 0 -4.548249 2.098207 3.597003 + 57 1 0 -2.847284 2.590281 3.372378 + 58 1 0 -4.712510 -0.497002 4.707296 + 59 1 0 -3.151944 -1.189442 5.188154 + 60 1 0 -3.621424 1.433160 5.722998 + 61 1 0 -2.061532 1.012935 5.000814 + 62 7 0 -3.368273 0.718359 2.505120 + 63 6 0 -4.381123 -1.560670 2.425568 + 64 1 0 -4.123611 -1.837966 1.400956 + 65 1 0 -4.514380 -2.469879 3.022855 + 66 1 0 -5.336393 -1.022470 2.421070 + 67 6 0 -1.888642 -1.229217 2.901715 + 68 6 0 -1.674042 -2.575324 2.697671 + 69 6 0 -0.757842 -0.374123 3.039243 + 70 6 0 -0.364974 -3.119594 2.625815 + 71 1 0 -2.511936 -3.255307 2.568559 + 72 6 0 0.522073 -0.871647 3.007161 + 73 1 0 -0.895229 0.697424 3.153422 + 74 6 0 0.760264 -2.255697 2.805216 + 75 1 0 1.369269 -0.195065 3.115053 + 76 7 0 2.938658 2.537872 0.487070 + 77 6 0 3.352305 1.219217 0.537921 + 78 6 0 3.165427 3.146162 1.729116 + 79 6 0 3.850287 0.984800 1.822240 + 80 6 0 3.698467 2.193617 2.561802 + 81 1 0 3.995417 2.345780 3.592511 + 82 6 0 2.870925 4.570594 2.067324 + 83 1 0 3.278778 4.774812 3.062991 + 84 1 0 3.328962 5.283401 1.371256 + 85 1 0 1.792392 4.765630 2.101118 + 86 6 0 4.546702 -0.195704 2.339681 + 87 8 0 4.859814 -1.089305 1.376718 + 88 6 0 5.539250 -2.300255 1.768514 + 89 1 0 6.570752 -2.046138 2.044767 + 90 1 0 5.052668 -2.717277 2.657743 + 91 6 0 5.476894 -3.237658 0.584049 + 92 1 0 5.993561 -4.176152 0.820898 + 93 1 0 4.436613 -3.462789 0.322635 + 94 1 0 5.956256 -2.787293 -0.293458 + 95 8 0 4.802382 -0.384489 3.518323 + 96 6 0 3.240340 0.246980 -0.567341 + 97 6 0 2.474765 -0.885124 -0.370861 + 98 6 0 4.008344 0.361537 -1.759160 + 99 6 0 2.481527 -1.952045 -1.298123 + 100 1 0 1.866225 -0.982990 0.520819 + 101 6 0 4.003291 -0.640988 -2.700256 + 102 1 0 4.630694 1.240524 -1.911318 + 103 6 0 1.753079 -3.147645 -1.059123 + 104 6 0 3.252444 -1.829775 -2.497030 + 105 1 0 4.599184 -0.542561 -3.606606 + 106 6 0 1.768035 -4.170916 -1.978174 + 107 1 0 1.181141 -3.227595 -0.139412 + 108 6 0 3.238930 -2.900386 -3.430297 + 109 6 0 2.511157 -4.042459 -3.177947 + 110 1 0 1.197454 -5.078403 -1.790431 + 111 1 0 3.817911 -2.806728 -4.348243 + 112 1 0 2.509026 -4.856538 -3.900759 + 113 6 0 2.586857 3.221240 -0.766764 + 114 1 0 2.458817 2.423217 -1.506005 + 115 16 0 -0.759808 3.848074 1.817451 + 116 6 0 -1.158907 -1.740092 -1.649705 + 117 1 0 -0.235548 -2.012519 -2.175759 + 118 8 0 -0.736823 -1.341836 -0.367549 + 119 6 0 -1.852231 -0.525502 -2.426927 + 120 1 0 -2.007480 0.221891 -1.650335 + 121 6 0 -0.879706 0.019942 -3.447330 + 122 6 0 -0.842381 -0.667795 -4.781606 + 123 1 0 -0.157756 -0.158727 -5.467038 + 124 1 0 -0.463827 -1.686942 -4.611568 + 125 1 0 -1.830174 -0.753160 -5.241148 + 126 6 0 0.472834 0.493756 -2.945509 + 127 1 0 1.304039 -0.043170 -3.415165 + 128 1 0 0.426517 1.534927 -3.285401 + 129 1 0 0.567094 0.428787 -1.860096 + 130 1 0 -1.512097 -0.954004 0.096216 + 131 6 0 2.067429 -2.806521 2.755608 + 132 6 0 2.258427 -4.145737 2.504789 + 133 1 0 2.915540 -2.148545 2.919194 + 134 1 0 3.265517 -4.555640 2.459861 + 135 6 0 -0.135014 -4.498762 2.369348 + 136 6 0 1.146410 -4.998431 2.300978 + 137 1 0 -0.990872 -5.156530 2.223321 + 138 1 0 1.309072 -6.055050 2.096273 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374679 0.0352786 0.0301829 + Leave Link 202 at Thu Oct 7 16:10:52 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13255.1878353728 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4025699848 Hartrees. + Nuclear repulsion after empirical dispersion term = 13254.7852653880 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7245 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.54D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 577 + GePol: Fraction of low-weight points (<1% of avg) = 7.96% + GePol: Cavity surface area = 896.735 Ang**2 + GePol: Cavity volume = 1286.965 Ang**3 + Leave Link 301 at Thu Oct 7 16:10:52 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.48D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1232 1215 1222 1229 1232 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 16:11:03 2021, MaxMem= 4294967296 cpu: 168.8 elap: 10.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 16:11:04 2021, MaxMem= 4294967296 cpu: 8.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999872 0.013749 -0.006115 0.005504 Ang= 1.84 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999796 0.009982 -0.017430 0.002205 Ang= 2.32 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.38D-01 + Max alpha theta= 2.302 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 16:11:11 2021, MaxMem= 4294967296 cpu: 112.4 elap: 7.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157470075. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.17D-14 for 2718. + Iteration 1 A*A^-1 deviation from orthogonality is 5.07D-15 for 6702 4982. + Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 2718. + Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 7233 7130. + E= -3705.16200049557 + DIIS: error= 6.14D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.16200049557 IErMin= 1 ErrMin= 6.14D-03 + ErrMax= 6.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.14D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 78.882 Goal= None Shift= 0.000 + GapD= 78.882 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.99D-04 MaxDP=2.80D-02 OVMax= 4.03D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.99D-04 CP: 9.99D-01 + E= -3705.21310353843 Delta-E= -0.051103042857 Rises=F Damp=F + DIIS: error= 8.60D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21310353843 IErMin= 2 ErrMin= 8.60D-04 + ErrMax= 8.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.57D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.60D-03 + Coeff-Com: -0.695D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.689D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.30D-05 MaxDP=3.95D-03 DE=-5.11D-02 OVMax= 7.14D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.97D-05 CP: 9.99D-01 1.06D+00 + E= -3705.21364956099 Delta-E= -0.000546022558 Rises=F Damp=F + DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21364956099 IErMin= 3 ErrMin= 2.84D-04 + ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 2.81D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 + Coeff-Com: -0.426D-01 0.583D+00 0.459D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.425D-01 0.582D+00 0.461D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=2.36D-03 DE=-5.46D-04 OVMax= 4.76D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.67D-05 CP: 9.99D-01 1.06D+00 7.19D-01 + E= -3705.21384535728 Delta-E= -0.000195796296 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21384535728 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.675D-02 0.609D-01 0.279D+00 0.667D+00 + Coeff-En: 0.000D+00 0.000D+00 0.143D+00 0.857D+00 + Coeff: -0.674D-02 0.608D-01 0.278D+00 0.667D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.90D-06 MaxDP=9.27D-04 DE=-1.96D-04 OVMax= 1.35D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.97D-06 CP: 9.99D-01 1.06D+00 8.00D-01 7.89D-01 + E= -3705.21387530223 Delta-E= -0.000029944949 Rises=F Damp=F + DIIS: error= 6.71D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21387530223 IErMin= 5 ErrMin= 6.71D-05 + ErrMax= 6.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-06 BMatP= 3.53D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.203D-01 0.125D+00 0.403D+00 0.492D+00 + Coeff: 0.504D-04-0.203D-01 0.125D+00 0.403D+00 0.492D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.74D-06 MaxDP=3.48D-04 DE=-2.99D-05 OVMax= 4.95D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.70D-06 CP: 9.99D-01 1.06D+00 8.13D-01 8.17D-01 5.93D-01 + E= -3705.21388016524 Delta-E= -0.000004863014 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21388016524 IErMin= 6 ErrMin= 2.09D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 5.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-03-0.184D-01 0.400D-01 0.154D+00 0.284D+00 0.539D+00 + Coeff: 0.746D-03-0.184D-01 0.400D-01 0.154D+00 0.284D+00 0.539D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.42D-07 MaxDP=1.03D-04 DE=-4.86D-06 OVMax= 2.12D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.94D-07 CP: 9.99D-01 1.06D+00 8.18D-01 8.24D-01 5.90D-01 + CP: 5.52D-01 + E= -3705.21388058586 Delta-E= -0.000000420619 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21388058586 IErMin= 7 ErrMin= 6.00D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 4.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-03-0.997D-02 0.141D-01 0.611D-01 0.135D+00 0.337D+00 + Coeff-Com: 0.461D+00 + Coeff: 0.480D-03-0.997D-02 0.141D-01 0.611D-01 0.135D+00 0.337D+00 + Coeff: 0.461D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.00D-07 MaxDP=3.53D-05 DE=-4.21D-07 OVMax= 7.83D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.74D-07 CP: 9.99D-01 1.06D+00 8.18D-01 8.22D-01 6.06D-01 + CP: 6.02D-01 5.68D-01 + E= -3705.21388064891 Delta-E= -0.000000063050 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21388064891 IErMin= 8 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 6.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-03-0.271D-02 0.232D-02 0.122D-01 0.340D-01 0.105D+00 + Coeff-Com: 0.232D+00 0.617D+00 + Coeff: 0.147D-03-0.271D-02 0.232D-02 0.122D-01 0.340D-01 0.105D+00 + Coeff: 0.232D+00 0.617D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.36D-08 MaxDP=9.09D-06 DE=-6.30D-08 OVMax= 1.71D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.86D-08 CP: 9.99D-01 1.06D+00 8.18D-01 8.23D-01 6.08D-01 + CP: 6.06D-01 6.07D-01 6.99D-01 + E= -3705.21388065280 Delta-E= -0.000000003889 Rises=F Damp=F + DIIS: error= 4.03D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21388065280 IErMin= 9 ErrMin= 4.03D-07 + ErrMax= 4.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 3.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-04-0.250D-03-0.521D-03-0.102D-02 0.185D-02 0.161D-01 + Coeff-Com: 0.730D-01 0.359D+00 0.552D+00 + Coeff: 0.224D-04-0.250D-03-0.521D-03-0.102D-02 0.185D-02 0.161D-01 + Coeff: 0.730D-01 0.359D+00 0.552D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.16D-08 MaxDP=3.11D-06 DE=-3.89D-09 OVMax= 6.43D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.94D-08 CP: 9.99D-01 1.06D+00 8.18D-01 8.23D-01 6.07D-01 + CP: 6.07D-01 6.17D-01 7.67D-01 6.48D-01 + E= -3705.21388065401 Delta-E= -0.000000001211 Rises=F Damp=F + DIIS: error= 1.36D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21388065401 IErMin=10 ErrMin= 1.36D-07 + ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-11 BMatP= 7.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-05 0.116D-03-0.524D-03-0.174D-02-0.223D-02-0.978D-03 + Coeff-Com: 0.192D-01 0.149D+00 0.319D+00 0.519D+00 + Coeff: -0.112D-05 0.116D-03-0.524D-03-0.174D-02-0.223D-02-0.978D-03 + Coeff: 0.192D-01 0.149D+00 0.319D+00 0.519D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=9.77D-07 DE=-1.21D-09 OVMax= 2.35D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.70D-09 CP: 9.99D-01 1.06D+00 8.18D-01 8.23D-01 6.07D-01 + CP: 6.08D-01 6.20D-01 7.71D-01 6.92D-01 5.88D-01 + E= -3705.21388065345 Delta-E= 0.000000000560 Rises=F Damp=F + DIIS: error= 4.91D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -3705.21388065401 IErMin=11 ErrMin= 4.91D-08 + ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-12 BMatP= 7.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-05 0.946D-04-0.281D-03-0.993D-03-0.154D-02-0.198D-02 + Coeff-Com: 0.522D-02 0.594D-01 0.145D+00 0.313D+00 0.482D+00 + Coeff: -0.277D-05 0.946D-04-0.281D-03-0.993D-03-0.154D-02-0.198D-02 + Coeff: 0.522D-02 0.594D-01 0.145D+00 0.313D+00 0.482D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.63D-09 MaxDP=3.16D-07 DE= 5.60D-10 OVMax= 8.04D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21388065 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0042 + KE= 3.689831716860D+03 PE=-3.517070966869D+04 EE= 1.452087880579D+04 + Leave Link 502 at Thu Oct 7 16:34:46 2021, MaxMem= 4294967296 cpu: 22307.1 elap: 1414.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 267 + Leave Link 701 at Thu Oct 7 16:35:07 2021, MaxMem= 4294967296 cpu: 339.9 elap: 21.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 16:35:07 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 16:39:11 2021, MaxMem= 4294967296 cpu: 3885.0 elap: 243.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.48603061D+00 2.35181161D-01-1.45535172D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000205680 -0.000184684 -0.000124530 + 2 6 -0.000047584 0.000085564 -0.000020315 + 3 6 -0.000074182 -0.000317301 -0.000096912 + 4 6 -0.000053822 0.000222010 -0.000162576 + 5 6 0.000062526 -0.000388099 0.000120757 + 6 6 -0.000413549 0.000147054 -0.000316298 + 7 1 -0.000065815 -0.000019637 -0.000010999 + 8 1 -0.000054259 0.000038264 -0.000012008 + 9 1 -0.000342162 -0.000063675 0.000520736 + 10 1 -0.000094977 -0.000127158 -0.000115878 + 11 8 -0.000404546 0.000768495 -0.000198723 + 12 6 0.000025670 0.001120762 0.001035522 + 13 1 -0.000075613 0.000066140 0.000103119 + 14 1 0.000131441 0.000255468 -0.000222782 + 15 17 0.024577772 -0.005881731 0.007790849 + 16 6 0.000592200 0.000496985 0.000066515 + 17 7 -0.003548625 -0.000519323 -0.000529718 + 18 1 -0.000553202 -0.000350030 -0.000066250 + 19 7 0.001273363 -0.000091530 0.002246541 + 20 1 0.000143582 -0.000121427 0.000249348 + 21 6 0.000190527 0.000821582 -0.000629023 + 22 6 0.001048371 -0.000584094 -0.000288315 + 23 1 -0.000249974 -0.000083506 0.000318929 + 24 6 -0.000217998 -0.000420496 -0.000332310 + 25 6 -0.000091908 -0.000368728 -0.000228284 + 26 1 0.000064813 -0.000387122 0.000263155 + 27 1 0.000063366 0.000041511 -0.000036655 + 28 6 0.000060663 0.000096720 -0.000248089 + 29 1 -0.000206994 -0.000006987 0.000034107 + 30 1 -0.000008215 -0.000181718 0.000311419 + 31 1 0.000123720 -0.000123363 -0.000029991 + 32 1 -0.000075343 0.000028802 0.000031077 + 33 1 -0.000053918 -0.000121165 -0.000023730 + 34 1 0.000053097 0.000069285 -0.000021420 + 35 6 0.001644368 -0.000515442 0.000260669 + 36 1 0.001281580 0.000099871 -0.000678843 + 37 6 0.000012891 -0.000709899 -0.000288804 + 38 6 0.000344674 -0.000477554 -0.000120856 + 39 6 -0.000565540 -0.000256298 0.000771027 + 40 1 -0.000088095 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-0.000978301 + 130 1 -0.000620202 -0.001890944 -0.000281196 + 131 6 -0.000076316 0.000326017 0.000276944 + 132 6 0.000284671 -0.000101749 0.000152906 + 133 1 0.000251960 0.000073118 -0.000390985 + 134 1 0.000195291 -0.000002668 0.000010258 + 135 6 -0.000216330 0.000033522 -0.000647839 + 136 6 0.000012301 -0.000079887 -0.000210906 + 137 1 -0.000036884 -0.000134508 -0.000399404 + 138 1 0.000024837 0.000031991 0.000070729 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026363113 RMS 0.002394481 + Leave Link 716 at Thu Oct 7 16:39:11 2021, MaxMem= 4294967296 cpu: 0.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021580727 RMS 0.001490779 + Search for a local minimum. + Step number 37 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10482D-02 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 34 33 36 37 35 + DE= 2.58D-04 DEPred=-1.45D-03 R=-1.77D-01 + Trust test=-1.77D-01 RLast= 3.90D-01 DXMaxT set to 5.00D-02 + ITU= -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 + ITU= 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.53411. + Iteration 1 RMS(Cart)= 0.04313741 RMS(Int)= 0.00044472 + Iteration 2 RMS(Cart)= 0.00096405 RMS(Int)= 0.00001673 + Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001673 + Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000063 + ITry= 1 IFail=0 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63198 0.00072 0.00118 0.00000 0.00118 2.63316 + R2 2.64157 0.00035 0.00012 0.00000 0.00012 2.64169 + R3 2.05719 -0.00002 -0.00004 0.00000 -0.00004 2.05716 + R4 2.63902 0.00011 -0.00057 0.00000 -0.00057 2.63845 + R5 2.05593 -0.00004 -0.00009 0.00000 -0.00009 2.05584 + R6 2.64802 -0.00065 0.00022 0.00000 0.00023 2.64825 + R7 2.59160 0.00077 0.00273 0.00000 0.00274 2.59433 + R8 2.63990 -0.00017 0.00042 0.00000 0.00041 2.64032 + R9 2.86500 -0.00092 -0.00317 0.00000 -0.00317 2.86183 + R10 2.63388 -0.00040 -0.00019 0.00000 -0.00019 2.63369 + R11 2.04974 -0.00021 0.00086 0.00000 0.00086 2.05061 + R12 2.05652 0.00018 0.00016 0.00000 0.00016 2.05668 + R13 2.71742 -0.00031 0.00045 0.00000 0.00045 2.71787 + R14 2.07303 -0.00012 -0.00018 0.00000 -0.00018 2.07285 + R15 2.06556 0.00005 0.00013 0.00000 0.00013 2.06570 + R16 2.87514 0.00001 0.00068 0.00000 0.00068 2.87582 + R17 5.42913 -0.00584 0.00221 0.00000 0.00219 5.43132 + R18 3.96842 -0.00730 0.00001 0.00000 0.00001 3.96843 + R19 5.02382 0.00491 0.01168 0.00000 0.01170 5.03551 + R20 3.96843 0.02158 0.00000 0.00000 -0.00001 3.96842 + R21 2.56236 -0.00052 0.00114 0.00000 0.00114 2.56350 + R22 2.56525 -0.00071 -0.00130 0.00000 -0.00130 2.56396 + R23 3.20619 0.00180 0.00297 0.00000 0.00297 3.20916 + R24 1.91898 0.00004 0.00016 0.00000 0.00016 1.91913 + R25 2.73577 0.00215 0.00429 0.00000 0.00429 2.74006 + R26 1.92003 0.00030 -0.00007 0.00000 -0.00007 1.91996 + R27 2.76173 -0.00053 0.00009 0.00000 0.00009 2.76182 + R28 2.91290 -0.00117 -0.00173 0.00000 -0.00173 2.91117 + R29 2.06102 -0.00032 -0.00001 0.00000 -0.00001 2.06102 + R30 2.91199 -0.00027 0.00430 0.00000 0.00430 2.91630 + R31 2.88390 0.00020 -0.00008 0.00000 -0.00008 2.88382 + R32 2.08084 0.00044 0.00037 0.00000 0.00037 2.08121 + R33 2.07409 0.00008 -0.00003 0.00000 -0.00003 2.07405 + R34 2.88495 -0.00005 -0.00074 0.00000 -0.00074 2.88421 + R35 2.07298 0.00016 0.00033 0.00000 0.00033 2.07331 + R36 2.07254 -0.00035 -0.00018 0.00000 -0.00018 2.07236 + R37 2.91029 -0.00048 -0.00079 0.00000 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0.00000 0.00053 2.06710 + R56 2.07443 0.00011 0.00006 0.00000 0.00006 2.07450 + R57 2.07427 0.00006 0.00008 0.00000 0.00008 2.07435 + R58 2.07228 -0.00036 -0.00033 0.00000 -0.00033 2.07195 + R59 2.07413 0.00002 0.00000 0.00000 0.00000 2.07412 + R60 3.41533 0.00190 -0.01902 0.00000 -0.01902 3.39631 + R61 2.93433 0.00049 0.00090 0.00000 0.00090 2.93523 + R62 2.82796 0.00047 -0.00084 0.00000 -0.00084 2.82712 + R63 2.89536 0.00054 0.00114 0.00000 0.00114 2.89650 + R64 2.89597 0.00032 -0.00134 0.00000 -0.00134 2.89463 + R65 2.88471 -0.00052 -0.00054 0.00000 -0.00054 2.88417 + R66 2.07487 0.00004 0.00000 0.00000 0.00000 2.07487 + R67 2.06606 0.00031 0.00014 0.00000 0.00014 2.06620 + R68 2.79599 0.00016 -0.00057 0.00000 -0.00057 2.79542 + R69 2.88220 0.00001 0.00015 0.00000 0.00015 2.88235 + R70 2.07616 -0.00012 -0.00003 0.00000 -0.00003 2.07613 + R71 2.06774 0.00004 -0.00003 0.00000 -0.00003 2.06771 + R72 2.06946 0.00011 0.00012 0.00000 0.00012 2.06958 + R73 2.07163 -0.00065 -0.00028 0.00000 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0.00000 -0.00263 2.63786 + R92 2.78975 -0.00103 -0.00096 0.00000 -0.00096 2.78879 + R93 2.59439 0.00067 0.00017 0.00000 0.00017 2.59457 + R94 2.82204 0.00020 0.00008 0.00000 0.00008 2.82212 + R95 2.69327 -0.00014 -0.00029 0.00000 -0.00029 2.69298 + R96 2.76852 -0.00190 -0.00254 0.00000 -0.00254 2.76598 + R97 2.04728 0.00007 -0.00002 0.00000 -0.00002 2.04726 + R98 2.06957 0.00004 0.00004 0.00000 0.00004 2.06961 + R99 2.07216 -0.00033 -0.00024 0.00000 -0.00024 2.07192 + R100 2.07217 -0.00010 -0.00006 0.00000 -0.00006 2.07211 + R101 2.55208 0.00011 0.00028 0.00000 0.00028 2.55236 + R102 2.30687 0.00119 0.00045 0.00000 0.00045 2.30731 + R103 2.72641 -0.00009 0.00019 0.00000 0.00019 2.72660 + R104 2.07430 -0.00003 -0.00012 0.00000 -0.00012 2.07418 + R105 2.07130 -0.00033 -0.00032 0.00000 -0.00032 2.07097 + R106 2.85691 0.00002 -0.00018 0.00000 -0.00018 2.85672 + R107 2.07338 -0.00007 -0.00009 0.00000 -0.00009 2.07328 + R108 2.07113 0.00003 -0.00012 0.00000 -0.00012 2.07101 + R109 2.07236 0.00004 0.00010 0.00000 0.00010 2.07247 + R110 2.60917 0.00034 0.00060 0.00000 0.00060 2.60977 + R111 2.68806 0.00025 0.00016 0.00000 0.00016 2.68821 + R112 2.67126 -0.00005 -0.00004 0.00000 -0.00004 2.67122 + R113 2.04841 0.00057 0.00003 0.00000 0.00003 2.04844 + R114 2.59846 0.00028 0.00041 0.00000 0.00041 2.59887 + R115 2.05545 0.00008 0.00031 0.00000 0.00031 2.05576 + R116 2.68395 0.00021 0.00031 0.00000 0.00031 2.68427 + R117 2.70346 0.00020 0.00044 0.00000 0.00044 2.70390 + R118 2.68466 0.00064 0.00046 0.00000 0.00046 2.68512 + R119 2.05819 0.00002 -0.00001 0.00000 -0.00001 2.05818 + R120 2.59929 -0.00024 -0.00019 0.00000 -0.00019 2.59910 + R121 2.05222 -0.00019 -0.00015 0.00000 -0.00015 2.05207 + R122 2.68406 0.00009 0.00012 0.00000 0.00012 2.68418 + R123 2.67794 0.00020 0.00023 0.00000 0.00023 2.67817 + R124 2.05654 0.00005 -0.00004 0.00000 -0.00004 2.05650 + R125 2.60321 0.00018 0.00008 0.00000 0.00008 2.60329 + R126 2.05851 0.00002 0.00002 0.00000 0.00002 2.05853 + R127 2.05728 0.00003 0.00005 0.00000 0.00005 2.05733 + R128 2.06984 -0.00001 0.00004 0.00000 0.00004 2.06988 + R129 2.07314 0.00004 -0.00027 0.00000 -0.00027 2.07287 + R130 2.65954 0.00016 -0.00145 0.00000 -0.00145 2.65809 + R131 3.02356 -0.01223 0.00000 0.00000 0.00000 3.02356 + R132 1.85784 0.00016 0.00038 0.00000 0.00038 1.85822 + R133 2.05780 0.00061 0.00254 0.00000 0.00254 2.06034 + R134 2.85626 0.00264 -0.00078 0.00000 -0.00076 2.85550 + R135 2.83753 0.00049 0.00101 0.00000 0.00101 2.83854 + R136 2.86945 0.00197 -0.00281 0.00000 -0.00280 2.86665 + R137 2.06809 0.00001 0.00005 0.00000 0.00005 2.06813 + R138 2.07945 0.00006 -0.00003 0.00000 -0.00003 2.07942 + R139 2.06508 -0.00012 -0.00056 0.00000 -0.00056 2.06452 + R140 2.06989 -0.00084 -0.00299 0.00000 -0.00299 2.06691 + R141 2.07156 -0.00367 -0.00138 0.00000 -0.00139 2.07018 + R142 2.06251 0.00096 0.00107 0.00000 0.00107 2.06359 + R143 2.59993 0.00012 0.00011 0.00000 0.00010 2.60003 + R144 2.05189 -0.00008 -0.00119 0.00000 -0.00119 2.05069 + R145 2.05648 -0.00017 -0.00026 0.00000 -0.00026 2.05622 + R146 2.67595 -0.00027 -0.00023 0.00000 -0.00023 2.67572 + R147 2.60233 -0.00030 -0.00044 0.00000 -0.00044 2.60189 + R148 2.05839 -0.00005 0.00020 0.00000 0.00020 2.05859 + R149 2.05695 -0.00002 -0.00001 0.00000 -0.00001 2.05694 + A1 2.09623 0.00007 0.00053 0.00000 0.00054 2.09677 + A2 2.08750 0.00001 -0.00012 0.00000 -0.00012 2.08739 + A3 2.09919 -0.00008 -0.00035 0.00000 -0.00035 2.09884 + A4 2.08460 -0.00009 0.00011 0.00000 0.00011 2.08471 + A5 2.12402 0.00010 -0.00015 0.00000 -0.00015 2.12387 + A6 2.07442 -0.00001 0.00007 0.00000 0.00008 2.07450 + A7 2.11547 -0.00033 -0.00111 0.00000 -0.00111 2.11436 + A8 2.06758 0.00160 0.00107 0.00000 0.00107 2.06866 + A9 2.09990 -0.00125 0.00011 0.00000 0.00011 2.10001 + A10 2.06712 0.00061 0.00163 0.00000 0.00164 2.06875 + A11 2.10617 -0.00077 -0.00232 0.00000 -0.00232 2.10385 + A12 2.10574 0.00015 0.00009 0.00000 0.00010 2.10584 + A13 2.11006 0.00008 -0.00075 0.00000 -0.00075 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Item Value Threshold Converged? + Maximum Force 0.009141 0.000450 NO + RMS Force 0.001048 0.000300 NO + Maximum Displacement 0.401388 0.001800 NO + RMS Displacement 0.043262 0.001200 NO + Predicted change in Energy=-6.804202D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 16:39:13 2021, MaxMem= 4294967296 cpu: 28.8 elap: 2.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.42D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.308102 -5.392218 -1.922940 + 2 6 0 -3.555678 -4.383799 -2.852124 + 3 6 0 -2.888259 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110 1 0 1.198982 -5.040510 -1.833559 + 111 1 0 3.783699 -2.720472 -4.384697 + 112 1 0 2.480512 -4.778217 -3.958235 + 113 6 0 2.569650 3.246930 -0.700159 + 114 1 0 2.445710 2.461823 -1.453820 + 115 16 0 -0.786534 3.812918 1.891544 + 116 6 0 -1.115841 -1.683810 -1.693022 + 117 1 0 -0.186376 -1.942922 -2.214730 + 118 8 0 -0.707106 -1.291158 -0.405663 + 119 6 0 -1.814365 -0.474346 -2.473574 + 120 1 0 -1.983395 0.270361 -1.695394 + 121 6 0 -0.838267 0.078565 -3.485918 + 122 6 0 -0.784751 -0.595465 -4.827220 + 123 1 0 -0.084835 -0.083684 -5.494998 + 124 1 0 -0.415593 -1.619038 -4.663338 + 125 1 0 -1.764655 -0.669283 -5.304597 + 126 6 0 0.502792 0.551355 -2.957508 + 127 1 0 1.340452 0.026530 -3.425690 + 128 1 0 0.448846 1.595713 -3.283860 + 129 1 0 0.586841 0.467116 -1.872008 + 130 1 0 -1.489553 -0.925005 0.064062 + 131 6 0 2.049966 -2.829786 2.748416 + 132 6 0 2.254427 -4.176109 2.551805 + 133 1 0 2.891086 -2.156783 2.879557 + 134 1 0 3.265692 -4.576213 2.516698 + 135 6 0 -0.135040 -4.561582 2.452915 + 136 6 0 1.151141 -5.049453 2.394028 + 137 1 0 -0.984899 -5.234263 2.343644 + 138 1 0 1.324502 -6.111934 2.233168 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373902 0.0351715 0.0302262 + Leave Link 202 at Thu Oct 7 16:39:13 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13248.2180123933 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4019644932 Hartrees. + Nuclear repulsion after empirical dispersion term = 13247.8160479001 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7261 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.80D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 576 + GePol: Fraction of low-weight points (<1% of avg) = 7.93% + GePol: Cavity surface area = 898.492 Ang**2 + GePol: Cavity volume = 1289.039 Ang**3 + Leave Link 301 at Thu Oct 7 16:39:13 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1239 1232 1237 1238 1239 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 16:39:21 2021, MaxMem= 4294967296 cpu: 125.0 elap: 7.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 16:39:21 2021, MaxMem= 4294967296 cpu: 6.4 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Lowest energy guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999972 0.006580 -0.002905 0.002195 Ang= 0.86 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999964 -0.007170 0.003203 -0.003311 Ang= -0.98 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 4.66D-01 + Max alpha theta= 4.063 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 16:39:28 2021, MaxMem= 4294967296 cpu: 109.6 elap: 6.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158166363. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.59D-14 for 7233. + Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 3098 729. + Iteration 1 A^-1*A deviation from unit magnitude is 1.61D-14 for 7233. + Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3098 729. + E= -3705.21473784036 + DIIS: error= 8.85D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21473784036 IErMin= 1 ErrMin= 8.85D-05 + ErrMax= 8.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 84.745 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=1.03D-03 OVMax= 5.81D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.24D-05 CP: 1.00D+00 + E= -3705.21474921867 Delta-E= -0.000011378310 Rises=F Damp=F + DIIS: error= 9.43D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21474921867 IErMin= 1 ErrMin= 8.85D-05 + ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 1.33D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D+00 0.831D+00 + Coeff: 0.169D+00 0.831D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=7.00D-04 DE=-1.14D-05 OVMax= 6.80D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.75D-06 CP: 1.00D+00 9.74D-01 + E= -3705.21474717405 Delta-E= 0.000002044628 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.21474921867 IErMin= 1 ErrMin= 8.85D-05 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-06 BMatP= 2.01D-06 + IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01 + Coeff-Com: -0.284D-02 0.609D+00 0.394D+00 + Coeff-En: 0.000D+00 0.654D+00 0.346D+00 + Coeff: -0.135D-02 0.632D+00 0.369D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=4.34D-04 DE= 2.04D-06 OVMax= 4.52D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.84D-07 CP: 1.00D+00 9.98D-01 4.70D-01 + E= -3705.21475078090 Delta-E= -0.000003606852 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21475078090 IErMin= 4 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 2.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.686D-02 0.333D+00 0.192D+00 0.482D+00 + Coeff: -0.686D-02 0.333D+00 0.192D+00 0.482D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=3.96D-05 DE=-3.61D-06 OVMax= 3.85D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.63D-07 CP: 1.00D+00 1.00D+00 4.37D-01 6.29D-01 + E= -3705.21475083967 Delta-E= -0.000000058775 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21475083967 IErMin= 5 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-09 BMatP= 7.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.330D-02 0.114D+00 0.600D-01 0.262D+00 0.567D+00 + Coeff: -0.330D-02 0.114D+00 0.600D-01 0.262D+00 0.567D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=8.02D-08 MaxDP=1.24D-05 DE=-5.88D-08 OVMax= 1.94D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.06D-08 CP: 1.00D+00 1.00D+00 4.32D-01 6.62D-01 7.07D-01 + E= -3705.21475084407 Delta-E= -0.000000004398 Rises=F Damp=F + DIIS: error= 5.66D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21475084407 IErMin= 6 ErrMin= 5.66D-07 + ErrMax= 5.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 5.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-02 0.320D-01 0.154D-01 0.992D-01 0.315D+00 0.539D+00 + Coeff: -0.113D-02 0.320D-01 0.154D-01 0.992D-01 0.315D+00 0.539D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.54D-08 MaxDP=4.22D-06 DE=-4.40D-09 OVMax= 8.63D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.31D-08 CP: 1.00D+00 1.00D+00 4.33D-01 6.61D-01 7.74D-01 + CP: 5.99D-01 + E= -3705.21475084487 Delta-E= -0.000000000793 Rises=F Damp=F + DIIS: error= 1.82D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21475084487 IErMin= 7 ErrMin= 1.82D-07 + ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 5.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-03 0.440D-02 0.145D-02 0.256D-01 0.115D+00 0.318D+00 + Coeff-Com: 0.536D+00 + Coeff: -0.256D-03 0.440D-02 0.145D-02 0.256D-01 0.115D+00 0.318D+00 + Coeff: 0.536D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=1.22D-08 MaxDP=1.25D-06 DE=-7.93D-10 OVMax= 3.22D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.57D-09 CP: 1.00D+00 1.00D+00 4.33D-01 6.69D-01 7.65D-01 + CP: 6.85D-01 7.06D-01 + E= -3705.21475084457 Delta-E= 0.000000000295 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21475084487 IErMin= 8 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 8.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-04-0.231D-02-0.153D-02 0.202D-03 0.211D-01 0.110D+00 + Coeff-Com: 0.322D+00 0.551D+00 + Coeff: 0.129D-04-0.231D-02-0.153D-02 0.202D-03 0.211D-01 0.110D+00 + Coeff: 0.322D+00 0.551D+00 + Gap= 0.153 Goal= None Shift= 0.000 + RMSDP=3.94D-09 MaxDP=3.91D-07 DE= 2.95D-10 OVMax= 8.71D-07 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21475084 A.U. after 8 cycles + NFock= 8 Conv=0.39D-08 -V/T= 2.0042 + KE= 3.689822774302D+03 PE=-3.515671512507D+04 EE= 1.451386155203D+04 + Leave Link 502 at Thu Oct 7 16:56:51 2021, MaxMem= 4294967296 cpu: 16287.8 elap: 1042.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Thu Oct 7 16:57:13 2021, MaxMem= 4294967296 cpu: 349.5 elap: 22.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 16:57:14 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 17:01:17 2021, MaxMem= 4294967296 cpu: 3877.1 elap: 243.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.57994044D+00 2.11388971D-01-1.41020819D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000080226 0.000055101 0.000103723 + 2 6 0.000047898 -0.000227637 -0.000082878 + 3 6 -0.000181068 0.000177036 -0.000065330 + 4 6 0.000287527 0.000025835 0.000225729 + 5 6 0.000080822 -0.000266093 -0.000013789 + 6 6 -0.000233747 0.000068733 -0.000315211 + 7 1 -0.000001471 0.000004287 -0.000004733 + 8 1 -0.000002795 0.000004687 0.000003719 + 9 1 0.000014176 -0.000084642 -0.000060647 + 10 1 -0.000074481 -0.000030178 -0.000077142 + 11 8 0.000196693 0.000189062 -0.000474701 + 12 6 -0.000315646 0.000231905 0.000224068 + 13 1 -0.000053944 -0.000062534 0.000007286 + 14 1 -0.000114172 0.000050830 -0.000050794 + 15 17 0.024114060 -0.005998527 0.007157027 + 16 6 0.000876889 -0.000106501 -0.000306902 + 17 7 -0.001465523 0.000723944 -0.000225808 + 18 1 -0.000044310 -0.000447842 -0.000300288 + 19 7 -0.000131969 -0.000626914 0.000794695 + 20 1 0.000020022 0.000066217 0.000333474 + 21 6 -0.000047834 0.000243589 0.000129893 + 22 6 0.000102202 -0.000014924 -0.000208085 + 23 1 0.000034614 -0.000104369 0.000299844 + 24 6 -0.000135171 -0.000103575 0.000024834 + 25 6 0.000070254 0.000039041 0.000048366 + 26 1 0.000028773 -0.000192518 0.000165284 + 27 1 0.000038020 0.000027088 -0.000020745 + 28 6 -0.000081921 -0.000049880 -0.000017399 + 29 1 -0.000046786 -0.000020205 0.000001037 + 30 1 -0.000044802 -0.000117119 0.000284644 + 31 1 0.000019765 0.000005671 -0.000017417 + 32 1 -0.000002159 -0.000007849 0.000020752 + 33 1 -0.000020466 -0.000027649 -0.000001424 + 34 1 0.000013768 0.000020663 -0.000008962 + 35 6 -0.000039160 -0.000238685 -0.000271927 + 36 1 0.000262044 0.000218736 -0.000264416 + 37 6 0.002011781 -0.000303718 0.000058666 + 38 6 0.000367630 -0.000217944 -0.000051043 + 39 6 -0.000211705 -0.000081142 0.000331557 + 40 1 -0.000038453 -0.000080264 0.000010454 + 41 1 -0.000077609 0.000045051 -0.000041153 + 42 1 0.000021616 -0.000006448 0.000003594 + 43 6 0.000093193 0.000067041 -0.000021657 + 44 1 0.000649058 0.000055625 -0.000214036 + 45 1 0.000048507 0.000103077 -0.000035770 + 46 1 -0.000021711 0.000078255 0.000078827 + 47 6 0.000062104 0.000103373 0.000067948 + 48 1 0.000016980 0.000003153 -0.000016917 + 49 1 0.000100024 0.000014318 -0.000051902 + 50 1 0.000004902 0.000008652 0.000003925 + 51 8 -0.001188217 0.001219850 -0.000975917 + 52 6 0.000129558 -0.000131669 0.000200803 + 53 6 0.000107475 0.000201168 0.000351659 + 54 6 -0.000002203 -0.000031453 0.000103653 + 55 6 -0.000045796 0.000044554 0.000002870 + 56 1 -0.000102404 0.000138252 0.000059219 + 57 1 -0.000120509 0.000165720 0.000228939 + 58 1 -0.000045246 0.000013033 0.000000641 + 59 1 -0.000020707 -0.000031129 0.000029804 + 60 1 0.000044799 0.000045133 0.000026789 + 61 1 0.000138634 0.000023152 -0.000146194 + 62 7 -0.000871052 -0.000124878 0.000243806 + 63 6 -0.000100018 -0.000112673 0.000069230 + 64 1 0.000064235 0.000040370 -0.000004437 + 65 1 -0.000028059 -0.000043868 -0.000029347 + 66 1 -0.000030850 -0.000007742 0.000012321 + 67 6 0.000196390 -0.000190575 0.000027624 + 68 6 0.000031849 0.000016573 0.000376995 + 69 6 0.000053975 0.000200442 0.000372946 + 70 6 0.000118104 0.000022815 0.000181554 + 71 1 -0.000002144 -0.000101094 0.000099221 + 72 6 -0.000149806 0.000264474 0.000319041 + 73 1 0.000060139 0.000017594 0.000224309 + 74 6 -0.000070100 -0.000214031 0.000141343 + 75 1 -0.000094722 -0.000021550 0.000088827 + 76 7 -0.000062234 -0.000205767 0.000041563 + 77 6 -0.000224558 -0.000013782 0.000219280 + 78 6 0.000067837 0.000029734 -0.000068174 + 79 6 0.000258852 0.000128382 -0.000217168 + 80 6 -0.000429631 -0.000082736 0.000047107 + 81 1 0.000002245 0.000054738 -0.000027931 + 82 6 0.000115186 0.000009890 -0.000162535 + 83 1 0.000051166 0.000037415 -0.000012862 + 84 1 0.000078706 -0.000055348 -0.000214184 + 85 1 -0.000012926 0.000011272 -0.000145327 + 86 6 0.000701810 -0.000367165 0.000451183 + 87 8 -0.000198939 0.000274564 -0.000101728 + 88 6 0.000126226 0.000121949 -0.000045366 + 89 1 -0.000018636 -0.000027880 -0.000012498 + 90 1 0.000025841 0.000011766 0.000080155 + 91 6 0.000077470 -0.000114562 -0.000038283 + 92 1 0.000017356 0.000022042 0.000001691 + 93 1 0.000110189 -0.000054032 -0.000036009 + 94 1 0.000000140 0.000001334 -0.000013362 + 95 8 -0.000002742 -0.000021296 -0.000305443 + 96 6 0.000172767 0.000062538 -0.000143660 + 97 6 0.000069146 0.000053068 0.000011500 + 98 6 0.000048291 0.000166262 0.000236797 + 99 6 0.000101108 0.000102229 0.000124592 + 100 1 0.000064099 -0.000008387 -0.000170375 + 101 6 -0.000136849 0.000117356 0.000027866 + 102 1 -0.000037029 -0.000030867 -0.000004702 + 103 6 -0.000134813 -0.000186725 -0.000105908 + 104 6 0.000187810 0.000017742 -0.000039633 + 105 1 0.000002476 0.000002672 0.000027272 + 106 6 0.000067369 0.000099038 -0.000181828 + 107 1 -0.000090539 -0.000074690 -0.000004358 + 108 6 -0.000038055 0.000023788 0.000015577 + 109 6 0.000027610 -0.000013903 0.000008401 + 110 1 0.000024498 0.000016115 -0.000000379 + 111 1 0.000008592 0.000031338 0.000009905 + 112 1 0.000004334 -0.000012519 -0.000004639 + 113 6 -0.000040386 0.000161018 -0.000067499 + 114 1 0.000019799 0.000050050 0.000041291 + 115 16 -0.000215043 0.000204511 -0.000231213 + 116 6 0.004662739 0.010028117 0.005885321 + 117 1 -0.000186100 0.000198512 0.000103608 + 118 8 0.000083313 0.000220269 -0.000787830 + 119 6 -0.004632926 -0.010333325 -0.006361232 + 120 1 -0.000138025 0.000284034 0.000398192 + 121 6 0.003822693 0.015953304 0.002466500 + 122 6 0.000090883 0.000702076 0.000327679 + 123 1 0.000100218 0.000058812 0.000041384 + 124 1 -0.000318472 -0.000030374 -0.000171286 + 125 1 0.000069636 -0.000190175 -0.000055647 + 126 6 -0.001476245 -0.001163334 0.000960996 + 127 1 -0.000064494 -0.000526447 -0.000733689 + 128 1 -0.026936882 -0.008998242 -0.010263528 + 129 1 0.000609362 0.000351825 -0.000574098 + 130 1 -0.000398122 -0.001959665 0.000443125 + 131 6 -0.000125184 0.000016277 0.000337449 + 132 6 0.000035387 0.000000923 0.000114733 + 133 1 -0.000362578 0.000208343 -0.000275953 + 134 1 -0.000038396 0.000006663 0.000074438 + 135 6 0.000002382 0.000029798 -0.000004594 + 136 6 0.000010672 -0.000020013 -0.000035045 + 137 1 0.000030880 -0.000003975 -0.000059899 + 138 1 0.000020744 0.000009158 0.000016291 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026936882 RMS 0.002312655 + Leave Link 716 at Thu Oct 7 17:01:17 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021698765 RMS 0.001365601 + Search for a local minimum. + Step number 38 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .84747D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 34 33 36 37 35 + 38 + ITU= 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 + ITU= -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00178 0.00240 0.00257 0.00270 0.00274 + Eigenvalues --- 0.00338 0.00416 0.00456 0.00504 0.00544 + Eigenvalues --- 0.00587 0.00608 0.00641 0.00688 0.00804 + Eigenvalues --- 0.00857 0.00950 0.00987 0.01150 0.01169 + Eigenvalues --- 0.01273 0.01311 0.01332 0.01381 0.01410 + Eigenvalues --- 0.01464 0.01485 0.01524 0.01552 0.01655 + Eigenvalues --- 0.01697 0.01764 0.01766 0.01782 0.01788 + Eigenvalues --- 0.01792 0.01811 0.01825 0.01842 0.01850 + Eigenvalues --- 0.01929 0.01943 0.01958 0.01993 0.01997 + Eigenvalues --- 0.01999 0.02007 0.02014 0.02026 0.02055 + Eigenvalues --- 0.02071 0.02081 0.02087 0.02101 0.02103 + Eigenvalues --- 0.02116 0.02117 0.02124 0.02136 0.02138 + Eigenvalues --- 0.02146 0.02150 0.02153 0.02164 0.02169 + Eigenvalues --- 0.02171 0.02171 0.02177 0.02182 0.02192 + Eigenvalues --- 0.02206 0.02221 0.02248 0.02261 0.02289 + Eigenvalues --- 0.02337 0.02572 0.02699 0.02713 0.02841 + Eigenvalues --- 0.02911 0.03095 0.03231 0.03574 0.03609 + Eigenvalues --- 0.03694 0.03736 0.03954 0.04043 0.04247 + Eigenvalues --- 0.04270 0.04387 0.04521 0.04625 0.04675 + Eigenvalues --- 0.04705 0.04771 0.04864 0.04896 0.04970 + Eigenvalues --- 0.05023 0.05110 0.05157 0.05182 0.05197 + Eigenvalues --- 0.05305 0.05330 0.05342 0.05404 0.05416 + Eigenvalues --- 0.05459 0.05474 0.05533 0.05539 0.05568 + Eigenvalues --- 0.05574 0.05618 0.05660 0.05664 0.05720 + Eigenvalues --- 0.05748 0.05785 0.05798 0.05803 0.05868 + Eigenvalues --- 0.05917 0.06067 0.06269 0.06309 0.06387 + Eigenvalues --- 0.06524 0.06773 0.06867 0.06980 0.07040 + Eigenvalues --- 0.07133 0.07146 0.07562 0.07703 0.07808 + Eigenvalues --- 0.07951 0.07955 0.07968 0.08135 0.08351 + Eigenvalues --- 0.08418 0.08470 0.08567 0.08791 0.08995 + Eigenvalues --- 0.09241 0.09541 0.09990 0.10135 0.10796 + Eigenvalues --- 0.10959 0.11227 0.11296 0.11710 0.11843 + Eigenvalues --- 0.12011 0.12311 0.12978 0.13576 0.13724 + Eigenvalues --- 0.14464 0.14743 0.15135 0.15461 0.15684 + Eigenvalues --- 0.15868 0.15937 0.15956 0.15975 0.15980 + Eigenvalues --- 0.15988 0.15990 0.15993 0.15994 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16004 0.16004 0.16010 0.16014 + Eigenvalues --- 0.16024 0.16033 0.16040 0.16071 0.16085 + Eigenvalues --- 0.16201 0.16569 0.16758 0.18022 0.18293 + Eigenvalues --- 0.18743 0.19302 0.19788 0.20281 0.20823 + Eigenvalues --- 0.20923 0.21607 0.21981 0.21992 0.21997 + Eigenvalues --- 0.22008 0.22215 0.22331 0.22361 0.22630 + Eigenvalues --- 0.22690 0.22745 0.23079 0.23467 0.23520 + Eigenvalues --- 0.23635 0.23774 0.24087 0.24326 0.24351 + Eigenvalues --- 0.24516 0.24726 0.24738 0.24809 0.24837 + Eigenvalues --- 0.24932 0.24990 0.25005 0.25059 0.25420 + Eigenvalues --- 0.25628 0.26279 0.26481 0.27263 0.27513 + Eigenvalues --- 0.27658 0.28100 0.28483 0.28526 0.28673 + Eigenvalues --- 0.28779 0.29040 0.29197 0.29291 0.29437 + Eigenvalues --- 0.29498 0.29578 0.29679 0.30125 0.30227 + Eigenvalues --- 0.30817 0.31141 0.31549 0.32560 0.33125 + Eigenvalues --- 0.33521 0.33528 0.33594 0.33630 0.33693 + Eigenvalues --- 0.33715 0.33772 0.33865 0.33876 0.33882 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33930 0.33936 + Eigenvalues --- 0.33949 0.33954 0.33986 0.34006 0.34008 + Eigenvalues --- 0.34011 0.34020 0.34023 0.34054 0.34067 + Eigenvalues --- 0.34106 0.34110 0.34127 0.34139 0.34150 + Eigenvalues --- 0.34158 0.34168 0.34206 0.34209 0.34232 + Eigenvalues --- 0.34241 0.34290 0.34328 0.34345 0.34383 + Eigenvalues --- 0.34471 0.34514 0.34564 0.34594 0.34631 + Eigenvalues --- 0.34739 0.34792 0.34843 0.34885 0.34887 + Eigenvalues --- 0.34898 0.34903 0.34928 0.34983 0.34989 + Eigenvalues --- 0.35009 0.35015 0.35029 0.35052 0.35094 + Eigenvalues --- 0.35118 0.35148 0.35202 0.35215 0.35358 + Eigenvalues --- 0.35488 0.35572 0.35590 0.35686 0.35779 + Eigenvalues --- 0.36348 0.36528 0.36670 0.36713 0.37034 + Eigenvalues --- 0.37076 0.38311 0.38678 0.39086 0.39346 + Eigenvalues --- 0.39815 0.39913 0.40104 0.40246 0.40360 + Eigenvalues --- 0.40872 0.40953 0.41757 0.41859 0.41992 + Eigenvalues --- 0.42156 0.42541 0.42645 0.42730 0.42962 + Eigenvalues --- 0.43137 0.43259 0.44008 0.44720 0.45283 + Eigenvalues --- 0.45652 0.46495 0.46877 0.47062 0.47655 + Eigenvalues --- 0.47845 0.47879 0.48051 0.48358 0.49013 + Eigenvalues --- 0.49086 0.49173 0.49635 0.49792 0.51441 + Eigenvalues --- 0.52522 0.54199 0.54454 0.55682 0.59002 + Eigenvalues --- 0.59891 0.71290 0.75727 0.92854 0.95297 + Eigenvalues --- 2.03728 2.68889 4.77636 10.75598 23.71681 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + RFO step: Lambda=-6.99348149D-04 EMin= 1.77548377D-03 + Quartic linear search produced a step of 0.00108. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.661 + Iteration 1 RMS(Cart)= 0.02242162 RMS(Int)= 0.00007385 + Iteration 2 RMS(Cart)= 0.00026385 RMS(Int)= 0.00000569 + Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000569 + Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000031 + Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000034 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63316 0.00018 0.00000 -0.00050 -0.00050 2.63266 + R2 2.64169 0.00029 0.00000 0.00034 0.00034 2.64203 + R3 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 + R4 2.63845 0.00018 0.00000 0.00082 0.00082 2.63927 + R5 2.05584 0.00000 0.00000 0.00003 0.00003 2.05587 + R6 2.64825 -0.00090 0.00000 -0.00032 -0.00033 2.64792 + R7 2.59433 -0.00032 0.00000 -0.00122 -0.00122 2.59311 + R8 2.64032 0.00027 0.00000 0.00074 0.00074 2.64106 + R9 2.86183 -0.00003 0.00000 0.00099 0.00099 2.86282 + R10 2.63369 -0.00024 0.00000 -0.00053 -0.00052 2.63317 + R11 2.05061 0.00003 0.00000 -0.00004 -0.00004 2.05056 + R12 2.05668 0.00008 0.00000 0.00007 0.00007 2.05675 + R13 2.71787 -0.00022 0.00000 -0.00029 -0.00028 2.71759 + R14 2.07285 -0.00004 0.00000 -0.00019 -0.00019 2.07265 + R15 2.06570 -0.00003 0.00000 -0.00010 -0.00010 2.06560 + R16 2.87582 0.00002 0.00000 -0.00090 -0.00090 2.87493 + R17 5.43132 -0.00561 0.00000 -0.00357 -0.00357 5.42775 + R18 3.96843 -0.00747 0.00000 0.00000 -0.00001 3.96843 + R19 5.03551 0.00427 -0.00001 -0.00195 -0.00199 5.03352 + R20 3.96842 0.02170 0.00000 0.00000 0.00001 3.96843 + R21 2.56350 -0.00162 0.00000 -0.00089 -0.00089 2.56261 + R22 2.56396 0.00003 0.00000 0.00149 0.00149 2.56544 + R23 3.20916 0.00030 0.00000 -0.00078 -0.00078 3.20837 + R24 1.91913 -0.00016 0.00000 0.00029 0.00029 1.91943 + R25 2.74006 0.00000 0.00000 -0.00044 -0.00044 2.73962 + R26 1.91996 0.00028 0.00000 0.00027 0.00027 1.92023 + R27 2.76182 -0.00074 0.00000 0.00025 0.00025 2.76207 + R28 2.91117 -0.00034 0.00000 -0.00009 -0.00009 2.91108 + R29 2.06102 -0.00031 0.00000 -0.00023 -0.00023 2.06079 + R30 2.91630 -0.00159 0.00000 -0.00066 -0.00067 2.91563 + R31 2.88382 0.00015 0.00000 0.00033 0.00033 2.88414 + R32 2.08121 0.00025 0.00000 0.00012 0.00012 2.08133 + R33 2.07405 0.00005 0.00000 0.00007 0.00007 2.07413 + R34 2.88421 0.00019 0.00000 0.00045 0.00045 2.88466 + R35 2.07331 0.00005 0.00000 -0.00011 -0.00011 2.07320 + R36 2.07236 -0.00028 0.00000 -0.00011 -0.00011 2.07225 + R37 2.90949 -0.00005 0.00000 -0.00016 -0.00016 2.90933 + R38 2.88641 0.00103 0.00000 0.00060 0.00060 2.88702 + R39 2.07444 -0.00001 0.00000 0.00003 0.00003 2.07446 + R40 2.08067 -0.00002 0.00000 -0.00001 -0.00001 2.08065 + R41 2.07437 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D393 -0.03957 -0.00148 -0.00001 -0.01592 -0.01594 -0.05551 + D394 -0.36968 -0.00043 -0.00001 -0.01281 -0.01281 -0.38249 + D395 1.68321 -0.00090 -0.00001 -0.01117 -0.01117 1.67205 + D396 -2.53480 -0.00029 -0.00001 -0.01636 -0.01637 -2.55117 + D397 3.13231 -0.00004 0.00000 -0.00032 -0.00032 3.13200 + D398 -0.00935 -0.00005 0.00000 0.00016 0.00016 -0.00919 + D399 -0.01028 -0.00007 0.00000 -0.00121 -0.00121 -0.01149 + D400 3.13124 -0.00009 0.00000 -0.00074 -0.00073 3.13051 + D401 -0.01438 0.00005 0.00000 -0.00027 -0.00027 -0.01465 + D402 3.13533 0.00001 0.00000 -0.00015 -0.00016 3.13518 + D403 3.12714 0.00004 0.00000 0.00021 0.00021 3.12734 + D404 -0.00633 -0.00001 0.00000 0.00032 0.00032 -0.00602 + D405 0.01712 0.00000 0.00000 -0.00007 -0.00007 0.01705 + D406 -3.13263 0.00004 0.00000 -0.00018 -0.00018 -3.13281 + D407 -3.12872 -0.00005 0.00000 0.00084 0.00084 -3.12788 + D408 0.00472 -0.00001 0.00000 0.00073 0.00073 0.00544 + Item Value Threshold Converged? + Maximum Force 0.007481 0.000450 NO + RMS Force 0.000847 0.000300 NO + Maximum Displacement 0.108353 0.001800 NO + RMS Displacement 0.022472 0.001200 NO + Predicted change in Energy=-3.151776D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 17:01:19 2021, MaxMem= 4294967296 cpu: 26.4 elap: 2.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 4.63D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.091616 -5.500024 -1.977831 + 2 6 0 -3.373877 -4.484940 -2.889304 + 3 6 0 -2.750030 -3.243180 -2.749818 + 4 6 0 -1.833630 -3.005052 -1.716903 + 5 6 0 -1.584257 -4.027534 -0.797343 + 6 6 0 -2.208467 -5.267330 -0.919253 + 7 1 0 -3.577647 -6.468302 -2.083983 + 8 1 0 -4.081189 -4.628404 -3.703368 + 9 1 0 -0.890923 -3.831515 0.014035 + 10 1 0 -2.002427 -6.053280 -0.195089 + 11 8 0 -3.069770 -2.247072 -3.637801 + 12 6 0 -3.108423 -0.956877 -3.003768 + 13 1 0 -3.826423 -1.001719 -2.175858 + 14 1 0 -3.479785 -0.259095 -3.758745 + 15 17 0 -1.535748 1.993001 -3.814047 + 16 6 0 -1.031182 3.099605 0.331793 + 17 7 0 -2.163396 2.523039 -0.142129 + 18 1 0 -2.167164 2.204384 -1.106558 + 19 7 0 0.015360 3.051992 -0.531625 + 20 1 0 -0.186854 2.601396 -1.419663 + 21 6 0 1.096166 4.031899 -0.621013 + 22 6 0 0.847387 4.896510 -1.871465 + 23 1 0 1.030023 4.656462 0.270492 + 24 6 0 3.612721 4.267432 -1.108900 + 25 6 0 1.999575 5.842028 -2.199821 + 26 1 0 0.681201 4.229441 -2.731971 + 27 1 0 -0.090750 5.445827 -1.720364 + 28 6 0 3.293856 5.050551 -2.379820 + 29 1 0 4.519544 3.662405 -1.232262 + 30 1 0 3.825305 4.975441 -0.298943 + 31 1 0 1.760254 6.413839 -3.105820 + 32 1 0 2.125637 6.574877 -1.387837 + 33 1 0 4.131433 5.717857 -2.620984 + 34 1 0 3.186235 4.358911 -3.230272 + 35 6 0 -3.343224 2.253583 0.656089 + 36 1 0 -3.284721 2.939031 1.500832 + 37 6 0 -3.259531 0.802243 1.148235 + 38 6 0 -4.653622 2.587906 -0.119162 + 39 6 0 -5.849535 2.315145 0.806532 + 40 1 0 -5.911141 1.257399 1.092703 + 41 1 0 -5.791860 2.917435 1.722247 + 42 1 0 -6.784431 2.575492 0.294684 + 43 6 0 -4.805324 1.759305 -1.402577 + 44 1 0 -3.978959 1.924175 -2.106587 + 45 1 0 -4.858941 0.689259 -1.182642 + 46 1 0 -5.727951 2.052069 -1.920445 + 47 6 0 -4.612929 4.083296 -0.472020 + 48 1 0 -4.502620 4.700475 0.428995 + 49 1 0 -3.776013 4.313146 -1.142022 + 50 1 0 -5.542468 4.376275 -0.976845 + 51 8 0 -3.010585 -0.101928 0.330620 + 52 6 0 -3.340596 -0.847414 2.983825 + 53 6 0 -3.647172 1.547599 3.526908 + 54 6 0 -3.682046 -0.643445 4.485459 + 55 6 0 -3.272403 0.792152 4.799250 + 56 1 0 -4.700132 1.858155 3.546422 + 57 1 0 -3.018846 2.426864 3.359878 + 58 1 0 -4.765919 -0.761497 4.620431 + 59 1 0 -3.181663 -1.392310 5.106837 + 60 1 0 -3.783155 1.198513 5.678676 + 61 1 0 -2.193520 0.861216 4.979677 + 62 7 0 -3.440646 0.548534 2.455842 + 63 6 0 -4.381212 -1.760762 2.326743 + 64 1 0 -4.110509 -2.010307 1.298670 + 65 1 0 -4.488249 -2.684620 2.906572 + 66 1 0 -5.353452 -1.253909 2.326619 + 67 6 0 -1.904146 -1.356121 2.831198 + 68 6 0 -1.640945 -2.700827 2.681074 + 69 6 0 -0.806251 -0.453329 2.915556 + 70 6 0 -0.313864 -3.199355 2.627566 + 71 1 0 -2.453044 -3.417408 2.591073 + 72 6 0 0.491233 -0.904196 2.894257 + 73 1 0 -0.984076 0.616687 2.978002 + 74 6 0 0.779040 -2.287307 2.759316 + 75 1 0 1.313578 -0.192904 2.961966 + 76 7 0 2.837769 2.638319 0.562601 + 77 6 0 3.300242 1.335456 0.595182 + 78 6 0 3.028238 3.231610 1.818630 + 79 6 0 3.782661 1.093336 1.882593 + 80 6 0 3.590419 2.285260 2.639387 + 81 1 0 3.869597 2.428328 3.676374 + 82 6 0 2.673001 4.635563 2.183250 + 83 1 0 3.061986 4.834283 3.187559 + 84 1 0 3.109382 5.381143 1.508153 + 85 1 0 1.587273 4.786548 2.209100 + 86 6 0 4.498104 -0.079308 2.388200 + 87 8 0 4.856496 -0.936551 1.407968 + 88 6 0 5.580820 -2.128529 1.777177 + 89 1 0 6.600379 -1.841453 2.065113 + 90 1 0 5.106573 -2.583725 2.653947 + 91 6 0 5.559812 -3.041106 0.572111 + 92 1 0 6.110357 -3.964317 0.791736 + 93 1 0 4.530170 -3.299877 0.300010 + 94 1 0 6.026245 -2.553969 -0.292669 + 95 8 0 4.768829 -0.269176 3.563579 + 96 6 0 3.235327 0.374048 -0.522496 + 97 6 0 2.512254 -0.789125 -0.347016 + 98 6 0 4.009023 0.533632 -1.705595 + 99 6 0 2.563012 -1.840425 -1.290598 + 100 1 0 1.901981 -0.922625 0.538887 + 101 6 0 4.046965 -0.454278 -2.661565 + 102 1 0 4.599917 1.436974 -1.840141 + 103 6 0 1.875453 -3.064704 -1.075806 + 104 6 0 3.336237 -1.671726 -2.482517 + 105 1 0 4.645305 -0.320593 -3.561780 + 106 6 0 1.931084 -4.071301 -2.011352 + 107 1 0 1.301294 -3.180436 -0.161501 + 108 6 0 3.365989 -2.726891 -3.432923 + 109 6 0 2.676531 -3.897435 -3.204097 + 110 1 0 1.391440 -5.001021 -1.841699 + 111 1 0 3.947146 -2.598190 -4.345246 + 112 1 0 2.707146 -4.699097 -3.940065 + 113 6 0 2.468656 3.329745 -0.682191 + 114 1 0 2.379330 2.541394 -1.437316 + 115 16 0 -0.934993 3.804753 1.873231 + 116 6 0 -1.030318 -1.721296 -1.675650 + 117 1 0 -0.084234 -1.940835 -2.185738 + 118 8 0 -0.653251 -1.335877 -0.376458 + 119 6 0 -1.757246 -0.526470 -2.452802 + 120 1 0 -1.950446 0.209700 -1.672378 + 121 6 0 -0.793911 0.061351 -3.455704 + 122 6 0 -0.713608 -0.601153 -4.801041 + 123 1 0 -0.032531 -0.060380 -5.465360 + 124 1 0 -0.308205 -1.611727 -4.641853 + 125 1 0 -1.690166 -0.708039 -5.279510 + 126 6 0 0.529528 0.570172 -2.916775 + 127 1 0 1.385658 0.065583 -3.374026 + 128 1 0 0.450027 1.611601 -3.247271 + 129 1 0 0.602368 0.495188 -1.829999 + 130 1 0 -1.451505 -0.995685 0.085265 + 131 6 0 2.104720 -2.792253 2.731413 + 132 6 0 2.343822 -4.134295 2.545058 + 133 1 0 2.927701 -2.096988 2.862092 + 134 1 0 3.364974 -4.509096 2.516491 + 135 6 0 -0.034962 -4.580369 2.439251 + 136 6 0 1.263418 -5.036034 2.388813 + 137 1 0 -0.867057 -5.275201 2.331905 + 138 1 0 1.463975 -6.094904 2.235941 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374395 0.0353997 0.0302532 + Leave Link 202 at Thu Oct 7 17:01:19 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.8905267437 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4032839977 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.4872427460 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7252 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.48D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 607 + GePol: Fraction of low-weight points (<1% of avg) = 8.37% + GePol: Cavity surface area = 895.641 Ang**2 + GePol: Cavity volume = 1287.869 Ang**3 + Leave Link 301 at Thu Oct 7 17:01:20 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1231 1216 1222 1225 1231 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 17:01:27 2021, MaxMem= 4294967296 cpu: 120.6 elap: 7.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 17:01:28 2021, MaxMem= 4294967296 cpu: 8.5 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999864 -0.000687 0.004877 -0.015719 Ang= -1.89 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10091556352 + Leave Link 401 at Thu Oct 7 17:01:48 2021, MaxMem= 4294967296 cpu: 311.3 elap: 20.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157774512. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.16D-14 for 3656. + Iteration 1 A*A^-1 deviation from orthogonality is 7.98D-15 for 4291 3482. + Iteration 1 A^-1*A deviation from unit magnitude is 2.16D-14 for 3656. + Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2363 2295. + E= -3705.21236380375 + DIIS: error= 9.28D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21236380375 IErMin= 1 ErrMin= 9.28D-04 + ErrMax= 9.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.28D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=6.65D-05 MaxDP=4.91D-03 OVMax= 6.17D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.65D-05 CP: 1.00D+00 + E= -3705.21502542238 Delta-E= -0.002661618622 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21502542238 IErMin= 2 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 1.53D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: -0.600D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.599D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=8.38D-04 DE=-2.66D-03 OVMax= 1.25D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.05D-05 CP: 1.00D+00 1.04D+00 + E= -3705.21504086002 Delta-E= -0.000015437647 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21504086002 IErMin= 3 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 1.92D-05 + IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 + Coeff-Com: -0.415D-01 0.615D+00 0.427D+00 + Coeff-En: 0.000D+00 0.228D+00 0.772D+00 + Coeff: -0.199D-01 0.414D+00 0.606D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.16D-06 MaxDP=1.19D-03 DE=-1.54D-05 OVMax= 1.49D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.21D-06 CP: 1.00D+00 1.06D+00 4.14D-01 + E= -3705.21504902778 Delta-E= -0.000008167757 Rises=F Damp=F + DIIS: error= 8.54D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21504902778 IErMin= 4 ErrMin= 8.54D-05 + ErrMax= 8.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.92D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-01 0.164D+00 0.425D+00 0.424D+00 + Coeff: -0.129D-01 0.164D+00 0.425D+00 0.424D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=6.86D-04 DE=-8.17D-06 OVMax= 9.07D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.36D-06 CP: 1.00D+00 1.06D+00 6.40D-01 5.60D-01 + E= -3705.21506238307 Delta-E= -0.000013355286 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21506238307 IErMin= 5 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 1.58D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-02 0.117D-01 0.202D+00 0.264D+00 0.524D+00 + Coeff: -0.198D-02 0.117D-01 0.202D+00 0.264D+00 0.524D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.89D-07 MaxDP=1.13D-04 DE=-1.34D-05 OVMax= 2.01D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.49D-07 CP: 1.00D+00 1.06D+00 6.52D-01 5.99D-01 6.59D-01 + E= -3705.21506274860 Delta-E= -0.000000365537 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21506274860 IErMin= 6 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 4.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D-03-0.153D-01 0.637D-01 0.996D-01 0.305D+00 0.547D+00 + Coeff: 0.505D-03-0.153D-01 0.637D-01 0.996D-01 0.305D+00 0.547D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.37D-07 MaxDP=2.82D-05 DE=-3.66D-07 OVMax= 4.25D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.30D-07 CP: 1.00D+00 1.06D+00 6.57D-01 6.08D-01 6.80D-01 + CP: 5.92D-01 + E= -3705.21506278491 Delta-E= -0.000000036303 Rises=F Damp=F + DIIS: error= 9.32D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21506278491 IErMin= 7 ErrMin= 9.32D-07 + ErrMax= 9.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 4.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-03-0.988D-02 0.197D-01 0.348D-01 0.130D+00 0.308D+00 + Coeff-Com: 0.517D+00 + Coeff: 0.440D-03-0.988D-02 0.197D-01 0.348D-01 0.130D+00 0.308D+00 + Coeff: 0.517D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.65D-08 MaxDP=5.44D-06 DE=-3.63D-08 OVMax= 1.84D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.99D-08 CP: 1.00D+00 1.06D+00 6.59D-01 6.06D-01 6.83D-01 + CP: 6.22D-01 5.99D-01 + E= -3705.21506278861 Delta-E= -0.000000003707 Rises=F Damp=F + DIIS: error= 3.92D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21506278861 IErMin= 8 ErrMin= 3.92D-07 + ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 3.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-03-0.367D-02 0.335D-02 0.745D-02 0.360D-01 0.106D+00 + Coeff-Com: 0.289D+00 0.562D+00 + Coeff: 0.183D-03-0.367D-02 0.335D-02 0.745D-02 0.360D-01 0.106D+00 + Coeff: 0.289D+00 0.562D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.90D-08 MaxDP=3.05D-06 DE=-3.71D-09 OVMax= 8.08D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.89D-08 CP: 1.00D+00 1.06D+00 6.58D-01 6.07D-01 6.86D-01 + CP: 6.27D-01 6.70D-01 6.55D-01 + E= -3705.21506278869 Delta-E= -0.000000000076 Rises=F Damp=F + DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21506278869 IErMin= 9 ErrMin= 1.48D-07 + ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 4.20D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-04-0.747D-03-0.707D-03-0.431D-03 0.302D-02 0.191D-01 + Coeff-Com: 0.970D-01 0.328D+00 0.554D+00 + Coeff: 0.457D-04-0.747D-03-0.707D-03-0.431D-03 0.302D-02 0.191D-01 + Coeff: 0.970D-01 0.328D+00 0.554D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.00D-08 MaxDP=1.04D-06 DE=-7.64D-11 OVMax= 2.91D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.32D-09 CP: 1.00D+00 1.06D+00 6.58D-01 6.07D-01 6.86D-01 + CP: 6.29D-01 6.71D-01 7.42D-01 6.74D-01 + E= -3705.21506278918 Delta-E= -0.000000000487 Rises=F Damp=F + DIIS: error= 4.71D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -3705.21506278918 IErMin=10 ErrMin= 4.71D-08 + ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 6.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-06 0.969D-04-0.850D-03-0.126D-02-0.324D-02-0.382D-02 + Coeff-Com: 0.143D-01 0.107D+00 0.313D+00 0.575D+00 + Coeff: 0.661D-06 0.969D-04-0.850D-03-0.126D-02-0.324D-02-0.382D-02 + Coeff: 0.143D-01 0.107D+00 0.313D+00 0.575D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.40D-09 MaxDP=3.55D-07 DE=-4.87D-10 OVMax= 7.12D-07 + + Error on total polarization charges = 0.01460 + SCF Done: E(RB3LYP) = -3705.21506279 A.U. after 10 cycles + NFock= 10 Conv=0.34D-08 -V/T= 2.0042 + KE= 3.689839328391D+03 PE=-3.519008900912D+04 EE= 1.453054737519D+04 + Leave Link 502 at Thu Oct 7 17:22:51 2021, MaxMem= 4294967296 cpu: 19824.4 elap: 1262.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 276 + Leave Link 701 at Thu Oct 7 17:23:13 2021, MaxMem= 4294967296 cpu: 345.9 elap: 21.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 17:23:13 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 17:27:14 2021, MaxMem= 4294967296 cpu: 3846.6 elap: 241.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.53645864D+00 1.54234566D-01-1.45956187D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000074839 0.000044061 0.000059173 + 2 6 0.000002262 -0.000116492 -0.000040954 + 3 6 -0.000166083 -0.000015984 -0.000129826 + 4 6 0.000066568 0.000035722 0.000093744 + 5 6 0.000086772 -0.000191929 0.000093275 + 6 6 -0.000172622 0.000028256 -0.000266267 + 7 1 -0.000002132 -0.000004465 -0.000005742 + 8 1 -0.000005780 0.000016117 -0.000002765 + 9 1 0.000184578 -0.000108456 -0.000059635 + 10 1 -0.000083069 -0.000005913 -0.000054601 + 11 8 0.000010628 0.000304439 -0.000342507 + 12 6 -0.000070341 0.000248982 0.000299468 + 13 1 0.000005321 -0.000005211 0.000054725 + 14 1 -0.000041790 0.000101888 -0.000092913 + 15 17 0.024321283 -0.005686699 0.007288342 + 16 6 0.000343494 0.000311792 0.000121492 + 17 7 -0.000918014 0.000388298 -0.000035628 + 18 1 -0.000265378 -0.000249325 -0.000240882 + 19 7 0.000223765 -0.000321387 0.000978821 + 20 1 0.000178992 0.000053935 0.000211207 + 21 6 -0.000031619 0.000287591 -0.000306830 + 22 6 0.000089650 -0.000109551 -0.000170427 + 23 1 -0.000022363 0.000025536 0.000198754 + 24 6 -0.000039259 -0.000119526 -0.000090284 + 25 6 0.000001290 -0.000028637 -0.000029491 + 26 1 -0.000045246 -0.000116941 0.000070200 + 27 1 0.000018967 0.000012716 -0.000038908 + 28 6 0.000034492 -0.000007536 -0.000039373 + 29 1 -0.000077819 -0.000038695 -0.000001595 + 30 1 -0.000004483 -0.000049047 0.000134947 + 31 1 0.000015398 -0.000033003 -0.000011256 + 32 1 -0.000001904 0.000018169 0.000023330 + 33 1 -0.000004065 -0.000026210 -0.000011525 + 34 1 0.000015152 0.000011108 -0.000017413 + 35 6 0.000328306 -0.000368201 -0.000220711 + 36 1 0.000421068 0.000068107 -0.000296317 + 37 6 0.001035022 -0.000362805 0.000149546 + 38 6 0.000106291 -0.000120145 0.000012055 + 39 6 -0.000203693 -0.000073869 0.000214551 + 40 1 -0.000023399 -0.000064666 0.000007161 + 41 1 -0.000066582 0.000009204 0.000003540 + 42 1 0.000041808 -0.000000819 -0.000001327 + 43 6 0.000080671 -0.000013178 -0.000165031 + 44 1 0.000473566 0.000103319 -0.000323073 + 45 1 0.000032008 -0.000074962 -0.000040344 + 46 1 0.000017552 0.000045449 0.000042463 + 47 6 0.000010046 0.000075271 0.000043815 + 48 1 0.000012559 0.000011027 -0.000019526 + 49 1 0.000094186 0.000022874 -0.000035586 + 50 1 -0.000006559 -0.000008781 0.000005906 + 51 8 -0.000732433 0.001471293 -0.000841883 + 52 6 0.000070645 -0.000179688 0.000310727 + 53 6 0.000143085 0.000015664 0.000254948 + 54 6 -0.000013901 0.000053404 0.000154467 + 55 6 -0.000043476 0.000015697 0.000040547 + 56 1 -0.000062506 0.000052465 -0.000037921 + 57 1 -0.000090784 0.000050965 0.000183836 + 58 1 -0.000046510 0.000005906 0.000001212 + 59 1 -0.000032012 0.000026299 0.000007092 + 60 1 0.000013246 0.000027477 -0.000021078 + 61 1 -0.000038937 0.000016934 -0.000013235 + 62 7 -0.000278956 -0.000014560 0.000024699 + 63 6 0.000143811 -0.000077002 0.000173263 + 64 1 0.000046176 0.000072570 -0.000062178 + 65 1 0.000054648 0.000031268 0.000025481 + 66 1 0.000012063 -0.000017693 -0.000013999 + 67 6 -0.000104849 0.000152168 -0.000093003 + 68 6 0.000015427 -0.000120628 0.000269338 + 69 6 0.000116146 0.000004488 0.000180879 + 70 6 0.000083285 -0.000001352 -0.000024638 + 71 1 -0.000142467 -0.000101803 0.000051857 + 72 6 -0.000072524 0.000146746 0.000167947 + 73 1 0.000171146 0.000178754 0.000002450 + 74 6 -0.000077792 -0.000130601 0.000053127 + 75 1 -0.000038877 0.000026047 0.000069444 + 76 7 0.000084739 -0.000095791 -0.000014439 + 77 6 -0.000280969 -0.000002517 0.000216717 + 78 6 -0.000206502 0.000144085 0.000051363 + 79 6 0.000179937 0.000041614 -0.000071661 + 80 6 -0.000076213 -0.000175047 -0.000069570 + 81 1 -0.000003189 0.000028873 -0.000005121 + 82 6 0.000003486 0.000059778 -0.000144380 + 83 1 -0.000009823 0.000020892 -0.000010147 + 84 1 0.000064510 -0.000033824 -0.000151067 + 85 1 -0.000007553 -0.000011907 -0.000073183 + 86 6 0.000433712 -0.000236726 0.000288518 + 87 8 -0.000357083 0.000183653 -0.000108293 + 88 6 0.000200534 -0.000030721 -0.000047911 + 89 1 -0.000016439 0.000003203 0.000033866 + 90 1 -0.000054643 0.000042754 0.000042238 + 91 6 0.000079722 -0.000102491 -0.000019320 + 92 1 0.000001634 0.000010546 -0.000007978 + 93 1 0.000001251 -0.000057389 -0.000023320 + 94 1 0.000016764 0.000004294 0.000012240 + 95 8 0.000002729 0.000138990 -0.000240890 + 96 6 -0.000013467 0.000351347 -0.000167542 + 97 6 0.000071601 -0.000145613 -0.000081229 + 98 6 0.000234943 0.000127981 0.000178420 + 99 6 -0.000012489 0.000119455 -0.000051699 + 100 1 0.000007919 0.000021968 -0.000037029 + 101 6 -0.000111020 0.000043531 0.000039536 + 102 1 -0.000101930 -0.000031057 0.000007350 + 103 6 -0.000303995 -0.000229970 -0.000040666 + 104 6 0.000045447 -0.000024700 0.000035450 + 105 1 0.000000003 -0.000003136 -0.000001743 + 106 6 0.000043455 -0.000018414 -0.000183685 + 107 1 -0.000249311 -0.000123995 -0.000067293 + 108 6 0.000026789 0.000028920 0.000025046 + 109 6 0.000023625 0.000020715 -0.000017236 + 110 1 0.000033497 0.000054430 0.000015551 + 111 1 -0.000000211 0.000006086 0.000003389 + 112 1 0.000014132 0.000003353 0.000003873 + 113 6 -0.000065123 -0.000230149 0.000070012 + 114 1 0.000019269 0.000010214 0.000034785 + 115 16 -0.000422538 0.000197001 -0.000443483 + 116 6 0.004772509 0.009732609 0.006313809 + 117 1 0.000167622 0.000163020 0.000162192 + 118 8 0.000150272 0.000859526 -0.000663199 + 119 6 -0.004429315 -0.010464299 -0.006808246 + 120 1 -0.000147753 -0.000007693 0.000146661 + 121 6 0.003269488 0.015504957 0.002570419 + 122 6 0.000418479 0.000820762 0.000468931 + 123 1 -0.000024054 -0.000015122 -0.000015239 + 124 1 -0.000358839 -0.000030337 -0.000118815 + 125 1 -0.000082668 -0.000164340 -0.000053524 + 126 6 -0.001111923 -0.000891909 0.001326626 + 127 1 0.000094625 -0.000458401 -0.000834824 + 128 1 -0.027220296 -0.009277426 -0.009848848 + 129 1 0.000461569 0.000198731 -0.000389778 + 130 1 -0.000296235 -0.001901461 0.000668974 + 131 6 -0.000070546 0.000126635 0.000306511 + 132 6 0.000012694 0.000008709 0.000170814 + 133 1 -0.000103603 0.000052124 -0.000199447 + 134 1 -0.000031440 0.000002186 0.000036964 + 135 6 -0.000036807 0.000017936 -0.000070291 + 136 6 0.000049818 -0.000010594 0.000013001 + 137 1 0.000036391 0.000020945 -0.000041231 + 138 1 0.000014824 -0.000003043 -0.000000087 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027220296 RMS 0.002313520 + Leave Link 716 at Thu Oct 7 17:27:14 2021, MaxMem= 4294967296 cpu: 0.3 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021784252 RMS 0.001166549 + Search for a local minimum. + Step number 39 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .46166D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 33 36 37 35 + 38 39 + DE= -3.12D-04 DEPred=-3.15D-04 R= 9.90D-01 + TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4090D-02 4.0025D-01 + Trust test= 9.90D-01 RLast= 1.33D-01 DXMaxT set to 8.41D-02 + ITU= 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 + ITU= -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00156 0.00236 0.00257 0.00270 0.00275 + Eigenvalues --- 0.00332 0.00385 0.00455 0.00468 0.00504 + Eigenvalues --- 0.00551 0.00605 0.00658 0.00688 0.00760 + Eigenvalues --- 0.00857 0.00952 0.00976 0.01130 0.01166 + Eigenvalues --- 0.01267 0.01323 0.01347 0.01386 0.01400 + Eigenvalues --- 0.01447 0.01480 0.01531 0.01649 0.01659 + Eigenvalues --- 0.01744 0.01763 0.01770 0.01785 0.01791 + Eigenvalues --- 0.01800 0.01819 0.01833 0.01845 0.01867 + Eigenvalues --- 0.01928 0.01947 0.01961 0.01994 0.01997 + Eigenvalues --- 0.02004 0.02013 0.02017 0.02028 0.02056 + Eigenvalues --- 0.02072 0.02080 0.02092 0.02098 0.02103 + Eigenvalues --- 0.02116 0.02120 0.02124 0.02136 0.02142 + Eigenvalues --- 0.02146 0.02150 0.02154 0.02164 0.02169 + Eigenvalues --- 0.02171 0.02176 0.02177 0.02183 0.02194 + Eigenvalues --- 0.02214 0.02218 0.02252 0.02262 0.02298 + Eigenvalues --- 0.02452 0.02572 0.02699 0.02727 0.02852 + Eigenvalues --- 0.02916 0.03092 0.03234 0.03563 0.03622 + Eigenvalues --- 0.03660 0.03773 0.03940 0.04028 0.04223 + Eigenvalues --- 0.04248 0.04389 0.04530 0.04619 0.04665 + Eigenvalues --- 0.04723 0.04767 0.04864 0.04912 0.04953 + Eigenvalues --- 0.04987 0.05126 0.05154 0.05176 0.05206 + Eigenvalues --- 0.05288 0.05329 0.05337 0.05408 0.05417 + Eigenvalues --- 0.05451 0.05465 0.05519 0.05538 0.05569 + Eigenvalues --- 0.05575 0.05621 0.05652 0.05661 0.05723 + Eigenvalues --- 0.05749 0.05784 0.05795 0.05803 0.05853 + Eigenvalues --- 0.05915 0.06057 0.06194 0.06330 0.06363 + Eigenvalues --- 0.06508 0.06785 0.06877 0.06984 0.07035 + Eigenvalues --- 0.07138 0.07143 0.07569 0.07750 0.07801 + Eigenvalues --- 0.07960 0.07964 0.07991 0.08195 0.08342 + Eigenvalues --- 0.08416 0.08460 0.08543 0.08801 0.09087 + Eigenvalues --- 0.09343 0.09602 0.09932 0.10375 0.10800 + Eigenvalues --- 0.10962 0.11227 0.11283 0.11721 0.11834 + Eigenvalues --- 0.12012 0.12316 0.13128 0.13566 0.13711 + Eigenvalues --- 0.14450 0.14760 0.15097 0.15468 0.15681 + Eigenvalues --- 0.15873 0.15941 0.15971 0.15979 0.15981 + Eigenvalues --- 0.15989 0.15989 0.15993 0.15995 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16004 0.16004 0.16008 0.16010 0.16013 + Eigenvalues --- 0.16023 0.16033 0.16040 0.16071 0.16107 + Eigenvalues --- 0.16214 0.16743 0.16959 0.18186 0.18316 + Eigenvalues --- 0.18744 0.19299 0.19895 0.20342 0.20868 + Eigenvalues --- 0.21073 0.21699 0.21982 0.21995 0.21997 + Eigenvalues --- 0.22009 0.22245 0.22345 0.22456 0.22650 + Eigenvalues --- 0.22691 0.22796 0.23153 0.23483 0.23536 + Eigenvalues --- 0.23654 0.23778 0.24088 0.24342 0.24419 + Eigenvalues --- 0.24520 0.24737 0.24755 0.24819 0.24919 + Eigenvalues --- 0.24954 0.24992 0.25040 0.25206 0.25512 + Eigenvalues --- 0.25702 0.26287 0.26468 0.27030 0.27462 + Eigenvalues --- 0.27732 0.28267 0.28527 0.28545 0.28666 + Eigenvalues --- 0.28779 0.29064 0.29217 0.29282 0.29422 + Eigenvalues --- 0.29492 0.29545 0.29733 0.30077 0.30754 + Eigenvalues --- 0.31130 0.31180 0.31518 0.32675 0.33127 + Eigenvalues --- 0.33521 0.33528 0.33595 0.33659 0.33705 + Eigenvalues --- 0.33764 0.33796 0.33865 0.33876 0.33882 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33930 0.33938 + Eigenvalues --- 0.33949 0.33955 0.33989 0.34008 0.34010 + Eigenvalues --- 0.34012 0.34021 0.34025 0.34054 0.34066 + Eigenvalues --- 0.34107 0.34115 0.34129 0.34141 0.34151 + Eigenvalues --- 0.34161 0.34182 0.34206 0.34209 0.34231 + Eigenvalues --- 0.34263 0.34292 0.34333 0.34345 0.34387 + Eigenvalues --- 0.34473 0.34526 0.34570 0.34598 0.34652 + Eigenvalues --- 0.34745 0.34819 0.34871 0.34887 0.34891 + Eigenvalues --- 0.34900 0.34928 0.34951 0.34983 0.34989 + Eigenvalues --- 0.35010 0.35016 0.35029 0.35051 0.35099 + Eigenvalues --- 0.35118 0.35153 0.35203 0.35241 0.35404 + Eigenvalues --- 0.35480 0.35581 0.35590 0.35715 0.35939 + Eigenvalues --- 0.36293 0.36541 0.36669 0.36710 0.37025 + Eigenvalues --- 0.37154 0.38550 0.38954 0.39112 0.39479 + Eigenvalues --- 0.39818 0.39954 0.40094 0.40341 0.40628 + Eigenvalues --- 0.40888 0.41062 0.41791 0.41862 0.41991 + Eigenvalues --- 0.42150 0.42539 0.42673 0.42725 0.42970 + Eigenvalues --- 0.43167 0.43366 0.44008 0.44733 0.45305 + Eigenvalues --- 0.45916 0.46485 0.46902 0.47130 0.47658 + Eigenvalues --- 0.47857 0.47897 0.48258 0.48599 0.49024 + Eigenvalues --- 0.49126 0.49217 0.49676 0.49795 0.51530 + Eigenvalues --- 0.52505 0.54266 0.54473 0.55826 0.59241 + Eigenvalues --- 0.59846 0.71534 0.75138 0.92412 0.95287 + Eigenvalues --- 2.21128 2.90574 4.84793 11.05036 23.64411 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 + RFO step: Lambda=-6.48073690D-04. + NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -3.12D-04 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1228884670D-01 NUsed= 2 OKEnD=T EnDIS=F + InvSVX: RCond= 2.90D-03 Info= 0 Equed=N FErr= 2.42D-14 BErr= 0.00D+00 + Old DIIS coefficients: 3.58093 -2.58093 + DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 + Maximum step size ( 0.084) exceeded in Quadratic search. + -- Step size scaled by 0.561 + Iteration 1 RMS(Cart)= 0.03876825 RMS(Int)= 0.00029295 + Iteration 2 RMS(Cart)= 0.00265359 RMS(Int)= 0.00001834 + Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00001833 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001833 + Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000146 + Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000160 + ITry= 1 IFail=0 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63266 0.00018 -0.00056 -0.00009 -0.00064 2.63203 + R2 2.64203 0.00016 0.00038 0.00018 0.00057 2.64260 + R3 2.05716 0.00000 0.00000 0.00002 0.00002 2.05718 + R4 2.63927 0.00011 0.00092 0.00040 0.00132 2.64059 + R5 2.05587 -0.00001 0.00004 0.00000 0.00004 2.05591 + R6 2.64792 -0.00079 -0.00037 -0.00044 -0.00084 2.64708 + R7 2.59311 -0.00029 -0.00137 -0.00031 -0.00166 2.59146 + R8 2.64106 0.00023 0.00083 0.00019 0.00100 2.64206 + R9 2.86282 0.00007 0.00111 -0.00011 0.00097 2.86379 + R10 2.63317 -0.00021 -0.00059 -0.00033 -0.00091 2.63226 + R11 2.05056 -0.00007 -0.00005 -0.00029 -0.00034 2.05023 + R12 2.05675 0.00005 0.00008 0.00005 0.00014 2.05689 + R13 2.71759 -0.00039 -0.00031 0.00006 -0.00022 2.71738 + R14 2.07265 -0.00004 -0.00022 0.00021 0.00000 2.07265 + R15 2.06560 0.00000 -0.00011 -0.00004 -0.00014 2.06546 + R16 2.87493 0.00018 -0.00101 -0.00072 -0.00173 2.87320 + R17 5.42775 -0.00537 -0.00400 0.00220 -0.00176 5.42599 + R18 3.96843 -0.00737 -0.00001 0.00000 0.00000 3.96842 + R19 5.03352 0.00426 -0.00223 0.00044 -0.00189 5.03164 + R20 3.96843 0.02178 0.00001 0.00000 0.00001 3.96843 + R21 2.56261 0.00001 -0.00100 -0.00035 -0.00135 2.56126 + R22 2.56544 0.00019 0.00167 0.00158 0.00325 2.56869 + R23 3.20837 0.00051 -0.00088 0.00047 -0.00041 3.20796 + R24 1.91943 -0.00016 0.00033 -0.00014 0.00019 1.91961 + R25 2.73962 0.00089 -0.00050 0.00196 0.00146 2.74108 + R26 1.92023 0.00020 0.00030 0.00080 0.00109 1.92132 + R27 2.76207 0.00012 0.00028 0.00039 0.00067 2.76274 + R28 2.91108 -0.00037 -0.00010 -0.00049 -0.00059 2.91049 + R29 2.06079 -0.00015 -0.00026 -0.00007 -0.00033 2.06045 + R30 2.91563 0.00037 -0.00075 0.00093 0.00018 2.91581 + R31 2.88414 0.00000 0.00037 -0.00016 0.00021 2.88435 + R32 2.08133 0.00011 0.00014 0.00012 0.00026 2.08160 + R33 2.07413 0.00003 0.00008 0.00006 0.00014 2.07427 + R34 2.88466 0.00003 0.00051 -0.00019 0.00032 2.88498 + R35 2.07320 0.00008 -0.00013 0.00008 -0.00005 2.07315 + R36 2.07225 -0.00013 -0.00012 0.00009 -0.00003 2.07221 + R37 2.90933 -0.00009 -0.00018 -0.00023 -0.00041 2.90892 + R38 2.88702 0.00008 0.00068 -0.00043 0.00025 2.88727 + R39 2.07446 -0.00003 0.00003 -0.00003 0.00001 2.07447 + R40 2.08065 -0.00001 -0.00001 0.00001 0.00000 2.08065 + R41 2.07439 -0.00001 0.00003 -0.00001 0.00002 2.07441 + R42 2.08146 -0.00002 -0.00001 -0.00002 -0.00003 2.08143 + R43 2.05872 0.00024 0.00013 0.00003 0.00016 2.05888 + R44 2.90034 -0.00057 0.00108 -0.00132 -0.00024 2.90011 + R45 2.94575 0.00028 0.00077 -0.00031 0.00046 2.94621 + R46 2.35117 -0.00068 0.00022 -0.00097 -0.00075 2.35042 + R47 2.54026 -0.00199 -0.00098 0.00049 -0.00049 2.53978 + R48 2.90398 -0.00032 -0.00039 -0.00040 -0.00079 2.90319 + R49 2.90105 -0.00037 0.00008 -0.00020 -0.00012 2.90094 + R50 2.90450 0.00008 0.00011 0.00012 0.00023 2.90473 + R51 2.07398 0.00006 0.00008 0.00007 0.00015 2.07414 + R52 2.07407 0.00001 0.00020 -0.00004 0.00016 2.07422 + R53 2.07337 0.00003 -0.00004 0.00004 0.00000 2.07336 + R54 2.07499 -0.00056 -0.00041 -0.00032 -0.00073 2.07426 + R55 2.06685 0.00009 -0.00028 0.00019 -0.00009 2.06676 + R56 2.07452 0.00005 0.00003 0.00004 0.00007 2.07458 + R57 2.07432 0.00002 -0.00004 0.00000 -0.00004 2.07428 + R58 2.07196 -0.00009 0.00000 -0.00010 -0.00009 2.07186 + R59 2.07417 -0.00001 0.00005 -0.00001 0.00004 2.07420 + R60 3.42751 0.00089 0.03500 0.01412 0.04911 3.47663 + R61 2.93553 -0.00006 0.00033 -0.00033 0.00000 2.93553 + R62 2.82667 -0.00122 -0.00050 0.00000 -0.00050 2.82617 + R63 2.89618 0.00024 -0.00035 0.00047 0.00012 2.89630 + R64 2.89410 0.00004 -0.00060 -0.00022 -0.00082 2.89328 + R65 2.88455 0.00022 0.00042 -0.00058 -0.00016 2.88439 + R66 2.07487 -0.00004 0.00001 -0.00010 -0.00009 2.07478 + R67 2.06646 0.00012 0.00030 0.00007 0.00037 2.06683 + R68 2.79524 -0.00056 -0.00020 0.00037 0.00017 2.79541 + R69 2.88281 0.00046 0.00053 -0.00035 0.00017 2.88298 + R70 2.07607 -0.00005 -0.00007 -0.00006 -0.00014 2.07593 + R71 2.06775 -0.00001 0.00005 -0.00004 0.00001 2.06777 + R72 2.06956 0.00003 -0.00002 0.00004 0.00001 2.06958 + R73 2.07122 0.00004 -0.00014 0.00017 0.00003 2.07125 + R74 2.06360 -0.00009 0.00019 -0.00002 0.00018 2.06378 + R75 2.07110 -0.00003 0.00011 -0.00009 0.00002 2.07112 + R76 2.07194 0.00000 -0.00005 0.00001 -0.00004 2.07191 + R77 2.60484 0.00021 -0.00011 0.00013 0.00002 2.60486 + R78 2.69080 -0.00008 0.00047 -0.00009 0.00038 2.69118 + R79 2.68084 0.00012 -0.00003 -0.00001 -0.00004 2.68080 + R80 2.05372 -0.00005 0.00023 -0.00008 0.00015 2.05387 + R81 2.59602 -0.00004 -0.00007 -0.00011 -0.00018 2.59584 + R82 2.05316 0.00019 -0.00029 0.00030 0.00001 2.05317 + R83 2.70147 0.00019 -0.00013 0.00014 0.00001 2.70148 + R84 2.68610 -0.00008 -0.00004 -0.00014 -0.00018 2.68592 + R85 2.68184 0.00001 0.00016 0.00000 0.00016 2.68200 + R86 2.05865 0.00004 -0.00005 0.00002 -0.00003 2.05862 + R87 2.68127 0.00003 0.00003 0.00001 0.00004 2.68130 + R88 2.61329 0.00038 -0.00017 -0.00006 -0.00022 2.61307 + R89 2.64958 0.00059 0.00015 -0.00008 0.00007 2.64965 + R90 2.77977 0.00055 0.00071 -0.00021 0.00050 2.78028 + R91 2.63803 0.00019 0.00019 0.00032 0.00050 2.63854 + R92 2.78869 -0.00042 -0.00012 -0.00026 -0.00038 2.78831 + R93 2.59469 -0.00028 0.00014 0.00006 0.00019 2.59488 + R94 2.82211 0.00014 -0.00001 0.00003 0.00002 2.82212 + R95 2.69270 -0.00045 -0.00032 -0.00010 -0.00042 2.69227 + R96 2.76610 -0.00005 0.00014 0.00016 0.00029 2.76640 + R97 2.04733 0.00001 0.00008 0.00000 0.00008 2.04741 + R98 2.06961 0.00001 -0.00001 0.00003 0.00003 2.06963 + R99 2.07188 -0.00014 -0.00005 0.00000 -0.00005 2.07183 + R100 2.07205 -0.00001 -0.00007 -0.00007 -0.00014 2.07191 + R101 2.55230 -0.00010 -0.00007 -0.00008 -0.00015 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-0.01020 -0.02454 -0.40703 + D395 1.67205 -0.00106 -0.01253 -0.00696 -0.01948 1.65257 + D396 -2.55117 -0.00025 -0.01836 -0.00997 -0.02835 -2.57952 + D397 3.13200 -0.00002 -0.00036 0.00055 0.00019 3.13219 + D398 -0.00919 -0.00006 0.00018 -0.00024 -0.00006 -0.00925 + D399 -0.01149 -0.00005 -0.00136 -0.00150 -0.00286 -0.01435 + D400 3.13051 -0.00010 -0.00082 -0.00229 -0.00312 3.12739 + D401 -0.01465 0.00006 -0.00030 -0.00022 -0.00052 -0.01517 + D402 3.13518 0.00003 -0.00017 0.00038 0.00021 3.13538 + D403 3.12734 0.00001 0.00023 -0.00101 -0.00077 3.12657 + D404 -0.00602 -0.00002 0.00036 -0.00040 -0.00005 -0.00606 + D405 0.01705 0.00001 -0.00008 0.00040 0.00032 0.01738 + D406 -3.13281 0.00004 -0.00020 -0.00020 -0.00040 -3.13321 + D407 -3.12788 -0.00006 0.00094 0.00031 0.00125 -3.12663 + D408 0.00544 -0.00003 0.00082 -0.00029 0.00052 0.00596 + Item Value Threshold Converged? + Maximum Force 0.003571 0.000450 NO + RMS Force 0.000462 0.000300 NO + Maximum Displacement 0.210552 0.001800 NO + RMS Displacement 0.040552 0.001200 NO + Predicted change in Energy=-2.880855D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 17:27:51 2021, MaxMem= 4294967296 cpu: 547.8 elap: 36.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 6.92D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.465964 -5.368185 -1.947191 + 2 6 0 -3.710615 -4.322268 -2.833823 + 3 6 0 -3.007935 -3.122583 -2.694000 + 4 6 0 -2.049417 -2.959330 -1.685656 + 5 6 0 -1.837435 -4.011969 -0.790252 + 6 6 0 -2.539579 -5.208826 -0.911839 + 7 1 0 -4.014155 -6.302628 -2.053869 + 8 1 0 -4.448372 -4.408073 -3.628788 + 9 1 0 -1.111178 -3.873043 0.003682 + 10 1 0 -2.361422 -6.018071 -0.206062 + 11 8 0 -3.291137 -2.096022 -3.558026 + 12 6 0 -3.215193 -0.812560 -2.914035 + 13 1 0 -3.907256 -0.813448 -2.063143 + 14 1 0 -3.557937 -0.083462 -3.652666 + 15 17 0 -1.463398 2.024133 -3.754501 + 16 6 0 -0.873546 3.171144 0.317337 + 17 7 0 -2.035859 2.640434 -0.134748 + 18 1 0 -2.060845 2.295282 -1.089802 + 19 7 0 0.163737 3.050433 -0.552805 + 20 1 0 -0.076098 2.605549 -1.435004 + 21 6 0 1.285175 3.981008 -0.670253 + 22 6 0 1.064899 4.831517 -1.935254 + 23 1 0 1.255670 4.624988 0.209105 + 24 6 0 3.805790 4.097922 -1.175845 + 25 6 0 2.254400 5.720898 -2.287088 + 26 1 0 0.865363 4.155937 -2.782101 + 27 1 0 0.151768 5.422997 -1.789691 + 28 6 0 3.513322 4.872310 -2.458609 + 29 1 0 4.685681 3.453262 -1.293131 + 30 1 0 4.052139 4.809900 -0.379065 + 31 1 0 2.034479 6.285466 -3.202500 + 32 1 0 2.415801 6.462622 -1.489547 + 33 1 0 4.377128 5.499223 -2.715191 + 34 1 0 3.372196 4.171280 -3.296359 + 35 6 0 -3.217496 2.424786 0.678412 + 36 1 0 -3.117820 3.103303 1.525005 + 37 6 0 -3.196279 0.968591 1.162415 + 38 6 0 -4.521211 2.825035 -0.077115 + 39 6 0 -5.715631 2.596031 0.861577 + 40 1 0 -5.818143 1.539497 1.140727 + 41 1 0 -5.620769 3.188136 1.780929 + 42 1 0 -6.645172 2.899544 0.363952 + 43 6 0 -4.728303 2.017525 -1.366147 + 44 1 0 -3.902416 2.144762 -2.077878 + 45 1 0 -4.836313 0.949883 -1.154920 + 46 1 0 -5.639817 2.362782 -1.871275 + 47 6 0 -4.417810 4.320730 -0.416143 + 48 1 0 -4.265944 4.923111 0.488807 + 49 1 0 -3.581066 4.518461 -1.096449 + 50 1 0 -5.340317 4.660938 -0.904006 + 51 8 0 -3.016116 0.062978 0.329098 + 52 6 0 -3.327099 -0.682552 2.995977 + 53 6 0 -3.494509 1.724734 3.548219 + 54 6 0 -3.639305 -0.464869 4.502044 + 55 6 0 -3.149079 0.945641 4.814490 + 56 1 0 -4.526751 2.097343 3.581097 + 57 1 0 -2.817440 2.565945 3.374530 + 58 1 0 -4.726147 -0.525557 4.649916 + 59 1 0 -3.171862 -1.241139 5.115405 + 60 1 0 -3.629113 1.376541 5.699530 + 61 1 0 -2.066506 0.955830 4.985584 + 62 7 0 -3.359571 0.718091 2.472720 + 63 6 0 -4.421037 -1.538520 2.348166 + 64 1 0 -4.176845 -1.796726 1.315505 + 65 1 0 -4.566932 -2.458613 2.925523 + 66 1 0 -5.366345 -0.983281 2.362605 + 67 6 0 -1.920874 -1.263790 2.826181 + 68 6 0 -1.726568 -2.618561 2.662127 + 69 6 0 -0.778533 -0.417700 2.911523 + 70 6 0 -0.426323 -3.182752 2.602709 + 71 1 0 -2.573949 -3.292694 2.568563 + 72 6 0 0.494504 -0.932949 2.882705 + 73 1 0 -0.902827 0.659356 2.982015 + 74 6 0 0.711493 -2.328218 2.739793 + 75 1 0 1.351682 -0.264324 2.952887 + 76 7 0 2.970147 2.523359 0.520882 + 77 6 0 3.368207 1.199815 0.563900 + 78 6 0 3.192125 3.117079 1.771566 + 79 6 0 3.835959 0.943527 1.854266 + 80 6 0 3.704768 2.149942 2.600652 + 81 1 0 3.990377 2.287945 3.636619 + 82 6 0 2.912984 4.541145 2.124233 + 83 1 0 3.312653 4.727098 3.126807 + 84 1 0 3.388989 5.256082 1.442833 + 85 1 0 1.837124 4.750824 2.150061 + 86 6 0 4.486908 -0.261315 2.371630 + 87 8 0 4.827215 -1.133194 1.397993 + 88 6 0 5.496139 -2.353142 1.780364 + 89 1 0 6.527289 -2.108851 2.066720 + 90 1 0 5.001380 -2.777341 2.661132 + 91 6 0 5.434708 -3.277738 0.585783 + 92 1 0 5.946680 -4.220502 0.815289 + 93 1 0 4.394538 -3.496659 0.318943 + 94 1 0 5.918961 -2.820505 -0.285487 + 95 8 0 4.732551 -0.460145 3.551136 + 96 6 0 3.259248 0.235247 -0.547344 + 97 6 0 2.490610 -0.896688 -0.363526 + 98 6 0 4.033605 0.358939 -1.734548 + 99 6 0 2.496029 -1.953380 -1.302590 + 100 1 0 1.878137 -1.001315 0.524796 + 101 6 0 4.028794 -0.634061 -2.685814 + 102 1 0 4.658153 1.238189 -1.875917 + 103 6 0 1.761453 -3.148361 -1.079311 + 104 6 0 3.271406 -1.821652 -2.497634 + 105 1 0 4.627950 -0.528478 -3.589220 + 106 6 0 1.775407 -4.161881 -2.008800 + 107 1 0 1.185270 -3.235042 -0.163269 + 108 6 0 3.257787 -2.882778 -3.441712 + 109 6 0 2.524373 -4.024542 -3.204041 + 110 1 0 1.200451 -5.068867 -1.832074 + 111 1 0 3.840743 -2.781682 -4.356353 + 112 1 0 2.522686 -4.831597 -3.934725 + 113 6 0 2.624658 3.217421 -0.729525 + 114 1 0 2.494671 2.425151 -1.474607 + 115 16 0 -0.729380 3.903041 1.842237 + 116 6 0 -1.166359 -1.728531 -1.641573 + 117 1 0 -0.239164 -1.998719 -2.161872 + 118 8 0 -0.755093 -1.382215 -0.341596 + 119 6 0 -1.822728 -0.482281 -2.400547 + 120 1 0 -1.945021 0.263250 -1.615316 + 121 6 0 -0.844938 0.045251 -3.420543 + 122 6 0 -0.835961 -0.610397 -4.770957 + 123 1 0 -0.138974 -0.107881 -5.448560 + 124 1 0 -0.489736 -1.644879 -4.625180 + 125 1 0 -1.828705 -0.654839 -5.225849 + 126 6 0 0.519034 0.462843 -2.904839 + 127 1 0 1.332254 -0.108112 -3.362749 + 128 1 0 0.506697 1.503837 -3.246530 + 129 1 0 0.595921 0.400623 -1.817642 + 130 1 0 -1.521198 -0.990851 0.130730 + 131 6 0 2.009983 -2.899516 2.711981 + 132 6 0 2.180887 -4.251189 2.519640 + 133 1 0 2.866577 -2.247350 2.850415 + 134 1 0 3.181713 -4.677447 2.491335 + 135 6 0 -0.217529 -4.575122 2.408078 + 136 6 0 1.056204 -5.095868 2.357189 + 137 1 0 -1.083633 -5.226442 2.297084 + 138 1 0 1.202746 -6.162911 2.199809 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374504 0.0353971 0.0300678 + Leave Link 202 at Thu Oct 7 17:27:51 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13256.0248689514 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027173197 Hartrees. + Nuclear repulsion after empirical dispersion term = 13255.6221516317 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7273 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.24D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.72% + GePol: Cavity surface area = 897.514 Ang**2 + GePol: Cavity volume = 1286.547 Ang**3 + Leave Link 301 at Thu Oct 7 17:27:51 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1238 1227 1236 1238 1238 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 17:28:04 2021, MaxMem= 4294967296 cpu: 184.3 elap: 12.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 17:28:04 2021, MaxMem= 4294967296 cpu: 8.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999702 0.002502 -0.005119 0.023726 Ang= 2.80 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10177599853 + Leave Link 401 at Thu Oct 7 17:28:21 2021, MaxMem= 4294967296 cpu: 269.9 elap: 17.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158689587. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.59D-14 for 7267. + Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 7270 140. + Iteration 1 A^-1*A deviation from unit magnitude is 2.59D-14 for 7267. + Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 7258 7257. + E= -3705.20761818142 + DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.20761818142 IErMin= 1 ErrMin= 1.62D-03 + ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-03 BMatP= 4.41D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.513 Goal= None Shift= 0.000 + GapD= 0.513 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.10D-04 MaxDP=7.30D-03 OVMax= 9.35D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.10D-04 CP: 1.00D+00 + E= -3705.21508940365 Delta-E= -0.007471222230 Rises=F Damp=F + DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21508940365 IErMin= 2 ErrMin= 2.26D-04 + ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 4.41D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 + Coeff-Com: -0.601D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.600D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.89D-05 MaxDP=1.45D-03 DE=-7.47D-03 OVMax= 3.10D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.81D-05 CP: 1.00D+00 1.05D+00 + E= -3705.21510822505 Delta-E= -0.000018821396 Rises=F Damp=F + DIIS: error= 1.49D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21510822505 IErMin= 3 ErrMin= 1.49D-04 + ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-05 BMatP= 5.43D-05 + IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01 + Coeff-Com: -0.423D-01 0.631D+00 0.411D+00 + Coeff-En: 0.000D+00 0.415D+00 0.585D+00 + Coeff: -0.191D-01 0.512D+00 0.507D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.34D-05 MaxDP=1.59D-03 DE=-1.88D-05 OVMax= 3.03D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.65D-06 CP: 1.00D+00 1.06D+00 3.97D-01 + E= -3705.21516894814 Delta-E= -0.000060723087 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21516894814 IErMin= 4 ErrMin= 6.78D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 5.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-01 0.126D+00 0.339D+00 0.546D+00 + Coeff: -0.104D-01 0.126D+00 0.339D+00 0.546D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.88D-06 MaxDP=5.83D-04 DE=-6.07D-05 OVMax= 1.11D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.04D-06 CP: 1.00D+00 1.06D+00 5.90D-01 6.46D-01 + E= -3705.21518988988 Delta-E= -0.000020941741 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21518988988 IErMin= 5 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 2.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.100D-01 0.159D+00 0.323D+00 0.510D+00 + Coeff: -0.186D-02 0.100D-01 0.159D+00 0.323D+00 0.510D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=1.48D-04 DE=-2.09D-05 OVMax= 2.35D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.39D-07 CP: 1.00D+00 1.06D+00 5.93D-01 6.99D-01 6.56D-01 + E= -3705.21519060856 Delta-E= -0.000000718679 Rises=F Damp=F + DIIS: error= 6.63D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21519060856 IErMin= 6 ErrMin= 6.63D-06 + ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 8.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D-03-0.123D-01 0.510D-01 0.123D+00 0.312D+00 0.526D+00 + Coeff: 0.288D-03-0.123D-01 0.510D-01 0.123D+00 0.312D+00 0.526D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.69D-07 MaxDP=5.95D-05 DE=-7.19D-07 OVMax= 8.35D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.12D-07 CP: 1.00D+00 1.06D+00 5.97D-01 7.05D-01 6.81D-01 + CP: 5.55D-01 + E= -3705.21519069932 Delta-E= -0.000000090764 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21519069932 IErMin= 7 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-03-0.916D-02 0.130D-01 0.381D-01 0.134D+00 0.325D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.401D-03-0.916D-02 0.130D-01 0.381D-01 0.134D+00 0.325D+00 + Coeff: 0.499D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=2.02D-05 DE=-9.08D-08 OVMax= 2.19D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.11D-08 CP: 1.00D+00 1.06D+00 5.99D-01 7.05D-01 6.85D-01 + CP: 6.08D-01 6.18D-01 + E= -3705.21519071139 Delta-E= -0.000000012067 Rises=F Damp=F + DIIS: error= 6.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21519071139 IErMin= 8 ErrMin= 6.25D-07 + ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-03-0.362D-02 0.206D-02 0.832D-02 0.402D-01 0.119D+00 + Coeff-Com: 0.261D+00 0.573D+00 + Coeff: 0.182D-03-0.362D-02 0.206D-02 0.832D-02 0.402D-01 0.119D+00 + Coeff: 0.261D+00 0.573D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.62D-08 MaxDP=4.32D-06 DE=-1.21D-08 OVMax= 7.58D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.84D-08 CP: 1.00D+00 1.06D+00 5.98D-01 7.06D-01 6.87D-01 + CP: 6.19D-01 6.48D-01 7.30D-01 + E= -3705.21519071333 Delta-E= -0.000000001943 Rises=F Damp=F + DIIS: error= 2.14D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21519071333 IErMin= 9 ErrMin= 2.14D-07 + ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 9.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-04-0.709D-03-0.633D-03-0.699D-03 0.367D-02 0.205D-01 + Coeff-Com: 0.764D-01 0.328D+00 0.573D+00 + Coeff: 0.448D-04-0.709D-03-0.633D-03-0.699D-03 0.367D-02 0.205D-01 + Coeff: 0.764D-01 0.328D+00 0.573D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=1.48D-06 DE=-1.94D-09 OVMax= 4.14D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.02D-08 CP: 1.00D+00 1.06D+00 5.98D-01 7.05D-01 6.89D-01 + CP: 6.19D-01 6.56D-01 8.06D-01 6.75D-01 + E= -3705.21519071268 Delta-E= 0.000000000651 Rises=F Damp=F + DIIS: error= 7.48D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -3705.21519071333 IErMin=10 ErrMin= 7.48D-08 + ErrMax= 7.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-05 0.795D-04-0.633D-03-0.149D-02-0.320D-02-0.410D-02 + Coeff-Com: 0.911D-02 0.110D+00 0.326D+00 0.564D+00 + Coeff: 0.169D-05 0.795D-04-0.633D-03-0.149D-02-0.320D-02-0.410D-02 + Coeff: 0.911D-02 0.110D+00 0.326D+00 0.564D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.64D-09 MaxDP=5.32D-07 DE= 6.51D-10 OVMax= 1.42D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21519071 A.U. after 10 cycles + NFock= 10 Conv=0.56D-08 -V/T= 2.0042 + KE= 3.689846105039D+03 PE=-3.517232580048D+04 EE= 1.452164235310D+04 + Leave Link 502 at Thu Oct 7 17:51:20 2021, MaxMem= 4294967296 cpu: 21578.8 elap: 1379.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 276 + Leave Link 701 at Thu Oct 7 17:51:43 2021, MaxMem= 4294967296 cpu: 354.8 elap: 22.3 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 17:51:43 2021, MaxMem= 4294967296 cpu: 0.3 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 17:55:54 2021, MaxMem= 4294967296 cpu: 4012.0 elap: 251.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.48031718D+00 1.49042927D-01-1.44551181D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000085251 -0.000005383 0.000041543 + 2 6 -0.000002744 0.000068802 -0.000032085 + 3 6 -0.000057986 -0.000159694 0.000062426 + 4 6 -0.000335495 -0.000007875 -0.000166248 + 5 6 0.000001383 -0.000056994 0.000076575 + 6 6 -0.000006793 -0.000016769 -0.000107008 + 7 1 -0.000011245 -0.000006693 0.000004144 + 8 1 -0.000011662 0.000010332 -0.000008873 + 9 1 -0.000328434 -0.000046121 -0.000094061 + 10 1 -0.000054056 0.000007155 -0.000001642 + 11 8 -0.000312014 0.000306011 0.000007583 + 12 6 0.000178922 0.000316954 0.000469211 + 13 1 0.000018800 0.000050847 0.000220427 + 14 1 0.000087502 0.000117653 -0.000111705 + 15 17 0.024568776 -0.004789067 0.007128189 + 16 6 -0.000163112 -0.000301233 -0.000058573 + 17 7 0.000009936 0.000170301 0.000338372 + 18 1 -0.000409441 -0.000286721 -0.000081345 + 19 7 0.001100628 0.000421302 0.000706510 + 20 1 -0.000087131 -0.000183236 0.000068985 + 21 6 -0.000330809 -0.000143963 -0.000187867 + 22 6 0.000024326 -0.000117288 -0.000069555 + 23 1 0.000036985 0.000068904 -0.000065015 + 24 6 0.000061981 -0.000027050 -0.000090207 + 25 6 -0.000001134 -0.000020227 -0.000053758 + 26 1 0.000006801 -0.000090172 0.000032620 + 27 1 -0.000030082 0.000016984 -0.000042606 + 28 6 0.000019398 -0.000026740 -0.000053532 + 29 1 -0.000081826 -0.000016782 0.000004684 + 30 1 0.000001258 -0.000051215 0.000058656 + 31 1 0.000005126 -0.000026407 -0.000011798 + 32 1 -0.000000786 0.000033927 0.000026363 + 33 1 0.000016131 0.000001776 -0.000005868 + 34 1 0.000017388 -0.000012554 -0.000012015 + 35 6 0.000020292 0.000384500 -0.000761995 + 36 1 -0.000001213 0.000040984 -0.000070132 + 37 6 0.001490702 0.000937614 0.000936912 + 38 6 0.000002059 -0.000189259 0.000127773 + 39 6 -0.000081565 -0.000004926 -0.000000446 + 40 1 0.000024644 -0.000017776 0.000014368 + 41 1 -0.000011935 -0.000014587 0.000006148 + 42 1 0.000049724 0.000016600 -0.000021665 + 43 6 0.000299892 -0.000047866 -0.000187516 + 44 1 0.000230417 0.000127409 -0.000338559 + 45 1 0.000018920 0.000072569 -0.000053055 + 46 1 0.000059273 0.000060928 0.000015258 + 47 6 -0.000039370 -0.000055984 0.000008468 + 48 1 0.000022954 0.000011518 -0.000018875 + 49 1 -0.000007231 0.000002932 -0.000039466 + 50 1 -0.000008218 -0.000031606 0.000018632 + 51 8 -0.000965428 0.000064952 -0.002323337 + 52 6 0.000159064 -0.000126417 0.000604433 + 53 6 -0.000166507 0.000048596 0.000176827 + 54 6 -0.000068893 -0.000084110 0.000199518 + 55 6 0.000084771 0.000083128 -0.000179902 + 56 1 -0.000030548 -0.000012393 -0.000001232 + 57 1 0.000012279 0.000046618 0.000089361 + 58 1 -0.000014201 0.000047517 0.000021597 + 59 1 0.000012853 -0.000000530 0.000006188 + 60 1 -0.000016108 0.000008441 -0.000048838 + 61 1 0.000064258 -0.000028031 0.000019542 + 62 7 -0.000097801 -0.000105411 0.000395470 + 63 6 0.000117227 -0.000165298 0.000029866 + 64 1 0.000040504 0.000072816 -0.000146032 + 65 1 0.000073237 0.000037626 0.000029211 + 66 1 0.000008526 -0.000013092 -0.000015447 + 67 6 -0.000239598 0.000220206 -0.000201355 + 68 6 0.000046577 -0.000140338 -0.000033786 + 69 6 0.000075183 -0.000034744 0.000258475 + 70 6 -0.000003375 -0.000071054 -0.000101573 + 71 1 -0.000147331 -0.000036636 0.000014033 + 72 6 -0.000021645 0.000113872 0.000038837 + 73 1 0.000122022 0.000084274 0.000072798 + 74 6 -0.000073208 -0.000108452 -0.000053352 + 75 1 -0.000014834 -0.000053253 0.000019024 + 76 7 -0.000285567 0.000153660 0.000117568 + 77 6 0.000025946 -0.000286112 -0.000079700 + 78 6 0.000017201 0.000246295 0.000166451 + 79 6 0.000463526 -0.000206793 0.000311863 + 80 6 0.000106278 -0.000161193 -0.000172446 + 81 1 -0.000052642 0.000006062 0.000036139 + 82 6 0.000034694 0.000031360 -0.000107089 + 83 1 -0.000062643 -0.000002530 -0.000000846 + 84 1 0.000081032 -0.000003463 -0.000090115 + 85 1 0.000010052 -0.000048348 0.000105631 + 86 6 -0.000975657 0.000366559 0.000075954 + 87 8 0.000111699 0.000148061 0.000127719 + 88 6 0.000246946 -0.000219141 -0.000037000 + 89 1 -0.000016515 -0.000004784 0.000098476 + 90 1 -0.000114445 0.000040488 -0.000004105 + 91 6 0.000070477 0.000058118 -0.000029041 + 92 1 -0.000021656 -0.000000723 -0.000012693 + 93 1 -0.000002049 -0.000039338 0.000058305 + 94 1 -0.000006611 -0.000020501 0.000021652 + 95 8 0.000494371 0.000048819 -0.000271524 + 96 6 -0.000146965 0.000648234 -0.000350962 + 97 6 0.000137765 -0.000367005 0.000160683 + 98 6 0.000349997 0.000040496 0.000259904 + 99 6 0.000012895 -0.000126665 -0.000176465 + 100 1 0.000067144 0.000014272 -0.000141533 + 101 6 -0.000014968 0.000071055 0.000026118 + 102 1 -0.000167229 -0.000102132 0.000016836 + 103 6 0.000195911 0.000211667 -0.000000383 + 104 6 -0.000152636 -0.000165413 0.000008041 + 105 1 -0.000011711 0.000009857 -0.000026356 + 106 6 0.000117425 -0.000024272 -0.000034277 + 107 1 0.000141662 -0.000229190 -0.000208780 + 108 6 0.000070986 0.000030847 0.000023038 + 109 6 -0.000032430 0.000005697 0.000037182 + 110 1 -0.000010321 -0.000015555 0.000011007 + 111 1 -0.000012408 -0.000029615 -0.000008385 + 112 1 0.000023004 0.000020937 0.000032151 + 113 6 -0.000112423 -0.000159593 0.000062684 + 114 1 -0.000000169 -0.000029264 0.000001102 + 115 16 -0.000293018 0.000257587 -0.000430906 + 116 6 0.004407645 0.010193400 0.006321088 + 117 1 0.000053115 -0.000274502 0.000048133 + 118 8 -0.001170443 0.000639336 -0.000548602 + 119 6 -0.004029518 -0.010748667 -0.007060280 + 120 1 -0.000005098 -0.000073399 0.000032324 + 121 6 0.002544203 0.014996789 0.002521498 + 122 6 0.000627805 0.000611699 0.000389285 + 123 1 -0.000098258 -0.000093641 0.000018960 + 124 1 -0.000375522 -0.000046474 -0.000001911 + 125 1 -0.000145742 -0.000160394 -0.000040056 + 126 6 -0.000674235 -0.000218359 0.001582733 + 127 1 0.000353810 -0.000332230 -0.000764024 + 128 1 -0.027617201 -0.010093404 -0.009341918 + 129 1 0.000190894 0.000357704 -0.000447977 + 130 1 0.000528229 -0.001469336 0.000955415 + 131 6 0.000001931 0.000160726 0.000238523 + 132 6 0.000000538 0.000057683 0.000148917 + 133 1 0.000074173 -0.000055950 -0.000076589 + 134 1 0.000000088 0.000015400 0.000007742 + 135 6 -0.000043090 0.000089633 0.000013343 + 136 6 0.000014513 -0.000050010 0.000020275 + 137 1 0.000031317 -0.000018257 -0.000087961 + 138 1 0.000001692 0.000003718 -0.000003516 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027617201 RMS 0.002327762 + Leave Link 716 at Thu Oct 7 17:55:55 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.021903120 RMS 0.001251257 + Search for a local minimum. + Step number 40 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .66244D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 36 37 35 38 + 39 40 + DE= -1.28D-04 DEPred=-2.88D-04 R= 4.44D-01 + Trust test= 4.44D-01 RLast= 2.28D-01 DXMaxT set to 8.41D-02 + ITU= 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 + ITU= 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00174 0.00246 0.00256 0.00271 0.00274 + Eigenvalues --- 0.00298 0.00348 0.00460 0.00472 0.00505 + Eigenvalues --- 0.00568 0.00606 0.00687 0.00713 0.00761 + Eigenvalues --- 0.00857 0.00967 0.00971 0.01126 0.01167 + Eigenvalues --- 0.01267 0.01321 0.01373 0.01387 0.01395 + Eigenvalues --- 0.01455 0.01479 0.01532 0.01652 0.01661 + Eigenvalues --- 0.01758 0.01766 0.01783 0.01788 0.01791 + Eigenvalues --- 0.01817 0.01826 0.01840 0.01845 0.01884 + Eigenvalues --- 0.01926 0.01951 0.01968 0.01993 0.02001 + Eigenvalues --- 0.02004 0.02013 0.02017 0.02050 0.02056 + Eigenvalues --- 0.02080 0.02083 0.02093 0.02103 0.02107 + Eigenvalues --- 0.02117 0.02124 0.02135 0.02138 0.02142 + Eigenvalues --- 0.02146 0.02150 0.02154 0.02164 0.02170 + Eigenvalues --- 0.02171 0.02177 0.02182 0.02184 0.02210 + Eigenvalues --- 0.02215 0.02249 0.02254 0.02266 0.02313 + Eigenvalues --- 0.02570 0.02647 0.02713 0.02768 0.02890 + Eigenvalues --- 0.03082 0.03198 0.03277 0.03555 0.03604 + Eigenvalues --- 0.03631 0.03803 0.03957 0.03977 0.04215 + Eigenvalues --- 0.04244 0.04389 0.04554 0.04636 0.04696 + Eigenvalues --- 0.04741 0.04778 0.04867 0.04912 0.04934 + Eigenvalues --- 0.05039 0.05119 0.05151 0.05197 0.05241 + Eigenvalues --- 0.05292 0.05333 0.05342 0.05406 0.05423 + Eigenvalues --- 0.05435 0.05458 0.05512 0.05538 0.05570 + Eigenvalues --- 0.05579 0.05615 0.05642 0.05662 0.05719 + Eigenvalues --- 0.05747 0.05763 0.05797 0.05804 0.05843 + Eigenvalues --- 0.05917 0.06062 0.06225 0.06316 0.06367 + Eigenvalues --- 0.06501 0.06788 0.06885 0.06962 0.07017 + Eigenvalues --- 0.07139 0.07195 0.07570 0.07616 0.07804 + Eigenvalues --- 0.07965 0.07972 0.08003 0.08076 0.08334 + Eigenvalues --- 0.08409 0.08469 0.08618 0.08845 0.09035 + Eigenvalues --- 0.09312 0.09591 0.09947 0.10398 0.10825 + Eigenvalues --- 0.10979 0.11233 0.11348 0.11737 0.11863 + Eigenvalues --- 0.12013 0.12356 0.13095 0.13579 0.13714 + Eigenvalues --- 0.14448 0.14782 0.15026 0.15472 0.15673 + Eigenvalues --- 0.15907 0.15937 0.15970 0.15978 0.15980 + Eigenvalues --- 0.15989 0.15989 0.15993 0.15996 0.15997 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16003 0.16008 0.16008 0.16012 0.16016 + Eigenvalues --- 0.16027 0.16034 0.16050 0.16073 0.16122 + Eigenvalues --- 0.16185 0.16783 0.17107 0.18173 0.18387 + Eigenvalues --- 0.18806 0.19395 0.19864 0.20321 0.20956 + Eigenvalues --- 0.21036 0.21681 0.21984 0.21997 0.21998 + Eigenvalues --- 0.22007 0.22249 0.22346 0.22457 0.22655 + Eigenvalues --- 0.22690 0.22817 0.23194 0.23490 0.23540 + Eigenvalues --- 0.23693 0.23787 0.24086 0.24347 0.24437 + Eigenvalues --- 0.24550 0.24736 0.24761 0.24822 0.24933 + Eigenvalues --- 0.24962 0.25014 0.25107 0.25183 0.25534 + Eigenvalues --- 0.25682 0.26333 0.26480 0.27018 0.27465 + Eigenvalues --- 0.27709 0.28221 0.28525 0.28546 0.28672 + Eigenvalues --- 0.28786 0.29065 0.29197 0.29243 0.29428 + Eigenvalues --- 0.29479 0.29499 0.29716 0.30138 0.30928 + Eigenvalues --- 0.31017 0.31164 0.31505 0.32690 0.33128 + Eigenvalues --- 0.33521 0.33528 0.33598 0.33647 0.33706 + Eigenvalues --- 0.33729 0.33795 0.33866 0.33876 0.33882 + Eigenvalues --- 0.33894 0.33909 0.33926 0.33930 0.33938 + Eigenvalues --- 0.33949 0.33954 0.33992 0.34008 0.34010 + Eigenvalues --- 0.34015 0.34021 0.34025 0.34055 0.34091 + Eigenvalues --- 0.34107 0.34118 0.34129 0.34141 0.34154 + Eigenvalues --- 0.34161 0.34188 0.34206 0.34209 0.34233 + Eigenvalues --- 0.34255 0.34286 0.34331 0.34345 0.34384 + Eigenvalues --- 0.34474 0.34501 0.34570 0.34603 0.34646 + Eigenvalues --- 0.34742 0.34820 0.34884 0.34889 0.34897 + Eigenvalues --- 0.34902 0.34928 0.34983 0.34989 0.34991 + Eigenvalues --- 0.35013 0.35020 0.35029 0.35053 0.35111 + Eigenvalues --- 0.35118 0.35162 0.35208 0.35242 0.35460 + Eigenvalues --- 0.35495 0.35587 0.35593 0.35727 0.35943 + Eigenvalues --- 0.36447 0.36569 0.36681 0.36770 0.37082 + Eigenvalues --- 0.37207 0.38608 0.38787 0.39114 0.39370 + Eigenvalues --- 0.39813 0.39951 0.40121 0.40302 0.40346 + Eigenvalues --- 0.40909 0.40967 0.41790 0.41864 0.41994 + Eigenvalues --- 0.42173 0.42537 0.42646 0.42714 0.42930 + Eigenvalues --- 0.43131 0.43436 0.43991 0.44738 0.45369 + Eigenvalues --- 0.45815 0.46472 0.46861 0.47019 0.47673 + Eigenvalues --- 0.47849 0.47890 0.48202 0.48420 0.49028 + Eigenvalues --- 0.49104 0.49182 0.49633 0.49827 0.51922 + Eigenvalues --- 0.52996 0.54201 0.54485 0.55878 0.58677 + Eigenvalues --- 0.60173 0.72279 0.76242 0.95284 0.99708 + Eigenvalues --- 2.13097 3.00684 4.86961 10.89543 23.65824 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 + RFO step: Lambda=-4.09733436D-04. + NNeg= 0 NGDIIS= 3 SimSw= 2.50D-03 Rises=F DC= -1.28D-04 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.6348246910D-02 NUsed= 3 OKEnD=T EnDIS=F + InvSVX: RCond= 8.73D-04 Info= 0 Equed=N FErr= 6.14D-14 BErr= 7.93D-17 + DidBck=T Rises=F RFO-DIIS coefs: 0.51810 1.35646 -0.87456 + Iteration 1 RMS(Cart)= 0.01949125 RMS(Int)= 0.00004190 + Iteration 2 RMS(Cart)= 0.00015588 RMS(Int)= 0.00001368 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001368 + Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000126 + Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000138 + ITry= 1 IFail=0 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63203 0.00001 -0.00013 0.00021 0.00008 2.63211 + R2 2.64260 0.00027 0.00002 0.00018 0.00021 2.64282 + R3 2.05718 0.00000 -0.00001 0.00001 0.00000 2.05719 + R4 2.64059 -0.00018 0.00008 0.00000 0.00008 2.64066 + R5 2.05591 -0.00001 0.00001 -0.00003 -0.00002 2.05589 + R6 2.64708 -0.00042 0.00011 -0.00023 -0.00013 2.64695 + R7 2.59146 -0.00039 -0.00027 0.00081 0.00056 2.59201 + R8 2.64206 0.00002 0.00016 0.00015 0.00030 2.64236 + R9 2.86379 -0.00033 0.00039 -0.00110 -0.00072 2.86307 + R10 2.63226 0.00006 -0.00002 -0.00020 -0.00021 2.63205 + R11 2.05023 0.00028 0.00013 0.00014 0.00027 2.05050 + R12 2.05689 0.00000 0.00000 0.00001 0.00001 2.05689 + R13 2.71738 -0.00058 -0.00014 -0.00024 -0.00035 2.71702 + R14 2.07265 -0.00015 -0.00017 0.00013 -0.00004 2.07261 + R15 2.06546 0.00003 -0.00002 0.00000 -0.00001 2.06544 + R16 2.87320 0.00043 0.00005 0.00010 0.00015 2.87335 + R17 5.42599 -0.00500 -0.00227 0.00237 0.00013 5.42612 + R18 3.96842 -0.00715 0.00000 0.00000 0.00000 3.96842 + R19 5.03164 0.00403 -0.00083 0.00158 0.00067 5.03231 + R20 3.96843 0.02190 0.00000 0.00000 0.00000 3.96843 + R21 2.56126 -0.00079 -0.00013 0.00013 0.00000 2.56127 + R22 2.56869 -0.00084 -0.00026 0.00032 0.00006 2.56875 + R23 3.20796 0.00051 -0.00049 0.00128 0.00080 3.20876 + R24 1.91961 0.00002 0.00016 -0.00022 -0.00005 1.91956 + R25 2.74108 -0.00041 -0.00109 0.00195 0.00086 2.74194 + R26 1.92132 0.00012 -0.00030 0.00029 -0.00001 1.92131 + R27 2.76274 -0.00056 -0.00010 0.00055 0.00045 2.76319 + R28 2.91049 -0.00036 0.00020 -0.00079 -0.00058 2.90991 + R29 2.06045 0.00009 -0.00004 0.00026 0.00022 2.06067 + R30 2.91581 -0.00106 -0.00067 0.00142 0.00074 2.91656 + R31 2.88435 0.00006 0.00018 -0.00028 -0.00010 2.88425 + R32 2.08160 0.00008 -0.00002 0.00012 0.00010 2.08170 + R33 2.07427 -0.00001 0.00000 -0.00001 -0.00002 2.07425 + R34 2.88498 0.00007 0.00024 -0.00044 -0.00019 2.88478 + R35 2.07315 0.00007 -0.00008 0.00021 0.00013 2.07328 + R36 2.07221 -0.00008 -0.00008 0.00011 0.00003 2.07224 + R37 2.90892 -0.00022 0.00006 -0.00045 -0.00039 2.90853 + R38 2.88727 0.00072 0.00041 -0.00053 -0.00013 2.88714 + R39 2.07447 -0.00002 0.00002 -0.00007 -0.00005 2.07442 + R40 2.08065 0.00000 -0.00001 0.00002 0.00000 2.08066 + R41 2.07441 -0.00001 0.00002 -0.00005 -0.00003 2.07438 + R42 2.08143 0.00000 0.00001 -0.00002 -0.00001 2.08142 + R43 2.05888 0.00008 0.00002 0.00020 0.00023 2.05911 + R44 2.90011 -0.00049 0.00096 -0.00132 -0.00037 2.89974 + R45 2.94621 0.00016 0.00038 -0.00065 -0.00027 2.94594 + R46 2.35042 0.00016 0.00053 -0.00066 -0.00013 2.35029 + R47 2.53978 -0.00139 -0.00053 -0.00042 -0.00095 2.53883 + R48 2.90319 -0.00001 0.00008 -0.00023 -0.00015 2.90304 + R49 2.90094 -0.00052 0.00012 -0.00067 -0.00055 2.90039 + R50 2.90473 -0.00007 -0.00002 -0.00010 -0.00013 2.90461 + R51 2.07414 0.00002 -0.00001 0.00005 0.00004 2.07417 + R52 2.07422 -0.00001 0.00008 -0.00015 -0.00007 2.07415 + R53 2.07336 0.00003 -0.00003 0.00009 0.00005 2.07342 + R54 2.07426 -0.00038 0.00003 -0.00036 -0.00032 2.07394 + R55 2.06676 -0.00006 -0.00017 0.00037 0.00019 2.06695 + R56 2.07458 0.00008 -0.00001 0.00011 0.00010 2.07468 + R57 2.07428 0.00002 -0.00001 0.00004 0.00002 2.07430 + R58 2.07186 -0.00002 0.00005 -0.00007 -0.00003 2.07183 + R59 2.07420 -0.00001 0.00002 -0.00004 -0.00002 2.07418 + R60 3.47663 0.00195 0.00362 0.00495 0.00857 3.48520 + R61 2.93553 -0.00007 0.00026 -0.00022 0.00004 2.93557 + R62 2.82617 -0.00043 -0.00015 -0.00029 -0.00044 2.82573 + R63 2.89630 0.00016 -0.00033 0.00096 0.00063 2.89693 + R64 2.89328 0.00010 -0.00007 -0.00037 -0.00044 2.89284 + R65 2.88439 0.00015 0.00040 -0.00047 -0.00007 2.88432 + R66 2.07478 -0.00003 0.00005 -0.00014 -0.00009 2.07469 + R67 2.06683 0.00003 0.00005 0.00007 0.00012 2.06696 + R68 2.79541 -0.00020 -0.00024 -0.00041 -0.00065 2.79477 + R69 2.88298 0.00022 0.00033 -0.00021 0.00011 2.88309 + R70 2.07593 -0.00002 0.00001 -0.00009 -0.00008 2.07585 + R71 2.06777 -0.00001 0.00003 -0.00006 -0.00003 2.06774 + R72 2.06958 0.00003 -0.00002 0.00010 0.00008 2.06965 + R73 2.07125 -0.00006 -0.00012 0.00018 0.00006 2.07130 + R74 2.06378 -0.00016 0.00007 -0.00036 -0.00030 2.06348 + R75 2.07112 -0.00003 0.00007 -0.00018 -0.00011 2.07102 + R76 2.07191 0.00000 -0.00002 0.00004 0.00002 2.07193 + R77 2.60486 0.00018 -0.00010 0.00025 0.00015 2.60501 + R78 2.69118 -0.00016 0.00019 -0.00063 -0.00045 2.69073 + R79 2.68080 0.00002 -0.00001 -0.00034 -0.00035 2.68045 + R80 2.05387 -0.00010 0.00011 -0.00034 -0.00024 2.05363 + R81 2.59584 -0.00004 0.00003 0.00001 0.00004 2.59587 + R82 2.05317 0.00008 -0.00023 0.00056 0.00033 2.05351 + R83 2.70148 0.00001 -0.00011 0.00003 -0.00008 2.70140 + R84 2.68592 -0.00006 0.00006 -0.00021 -0.00015 2.68577 + R85 2.68200 -0.00001 0.00005 0.00026 0.00031 2.68231 + R86 2.05862 -0.00002 -0.00003 -0.00001 -0.00004 2.05859 + R87 2.68130 -0.00014 0.00000 -0.00028 -0.00028 2.68102 + R88 2.61307 0.00008 -0.00002 0.00002 0.00000 2.61307 + R89 2.64965 0.00008 0.00008 -0.00018 -0.00009 2.64956 + R90 2.78028 -0.00011 0.00031 -0.00090 -0.00059 2.77969 + R91 2.63854 -0.00035 -0.00010 -0.00015 -0.00025 2.63828 + R92 2.78831 -0.00024 0.00009 -0.00038 -0.00029 2.78802 + R93 2.59488 0.00004 0.00001 0.00005 0.00007 2.59494 + R94 2.82212 0.00001 -0.00002 -0.00001 -0.00003 2.82210 + R95 2.69227 -0.00009 -0.00004 -0.00003 -0.00008 2.69220 + R96 2.76640 -0.00026 -0.00003 -0.00039 -0.00042 2.76598 + R97 2.04741 -0.00002 0.00002 -0.00005 -0.00002 2.04738 + R98 2.06963 0.00002 -0.00002 0.00007 0.00005 2.06968 + R99 2.07183 -0.00010 -0.00001 -0.00007 -0.00008 2.07175 + R100 2.07191 0.00000 0.00001 -0.00002 0.00000 2.07190 + R101 2.55214 0.00012 0.00001 0.00019 0.00021 2.55235 + R102 2.30756 0.00019 -0.00004 0.00015 0.00011 2.30767 + R103 2.72667 0.00008 -0.00008 0.00024 0.00016 2.72683 + R104 2.07435 -0.00002 0.00001 -0.00003 -0.00002 2.07433 + R105 2.07051 -0.00007 0.00001 -0.00020 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-0.00002 0.00032 -0.00102 -0.00070 -0.01505 + D400 3.12739 -0.00006 0.00086 -0.00228 -0.00142 3.12596 + D401 -0.01517 0.00005 0.00002 0.00036 0.00038 -0.01479 + D402 3.13538 0.00004 -0.00024 0.00098 0.00074 3.13612 + D403 3.12657 0.00001 0.00055 -0.00090 -0.00034 3.12623 + D404 -0.00606 -0.00001 0.00030 -0.00028 0.00002 -0.00604 + D405 0.01738 0.00001 -0.00022 0.00061 0.00040 0.01777 + D406 -3.13321 0.00003 0.00004 0.00000 0.00004 -3.13318 + D407 -3.12663 -0.00003 0.00013 0.00026 0.00039 -3.12624 + D408 0.00596 -0.00001 0.00038 -0.00035 0.00003 0.00599 + Item Value Threshold Converged? + Maximum Force 0.005385 0.000450 NO + RMS Force 0.000662 0.000300 NO + Maximum Displacement 0.125894 0.001800 NO + RMS Displacement 0.019384 0.001200 NO + Predicted change in Energy=-1.518733D-04 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 17:56:25 2021, MaxMem= 4294967296 cpu: 450.6 elap: 30.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 6.35D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.154171 -5.507273 -1.999614 + 2 6 0 -3.446978 -4.470683 -2.882668 + 3 6 0 -2.810339 -3.236069 -2.730736 + 4 6 0 -1.870772 -3.027986 -1.712950 + 5 6 0 -1.609642 -4.073306 -0.821716 + 6 6 0 -2.245794 -5.305098 -0.955666 + 7 1 0 -3.650704 -6.469016 -2.116185 + 8 1 0 -4.172270 -4.591204 -3.684550 + 9 1 0 -0.897650 -3.901144 -0.021205 + 10 1 0 -2.029628 -6.107979 -0.253241 + 11 8 0 -3.139682 -2.221546 -3.593090 + 12 6 0 -3.137922 -0.938311 -2.944601 + 13 1 0 -3.838591 -0.977690 -2.101727 + 14 1 0 -3.509833 -0.224772 -3.684304 + 15 17 0 -1.527969 1.989206 -3.754356 + 16 6 0 -1.021380 3.131310 0.325725 + 17 7 0 -2.156262 2.549755 -0.133457 + 18 1 0 -2.157390 2.201957 -1.087847 + 19 7 0 0.022875 3.053919 -0.541051 + 20 1 0 -0.195853 2.599833 -1.424040 + 21 6 0 1.108291 4.027115 -0.654398 + 22 6 0 0.858421 4.867905 -1.920021 + 23 1 0 1.051026 4.669804 0.224678 + 24 6 0 3.623441 4.246459 -1.149776 + 25 6 0 2.011833 5.805282 -2.267153 + 26 1 0 0.690303 4.184631 -2.767586 + 27 1 0 -0.078680 5.421512 -1.777945 + 28 6 0 3.305167 5.009115 -2.433304 + 29 1 0 4.530099 3.639161 -1.263189 + 30 1 0 3.835869 4.967278 -0.351162 + 31 1 0 1.772678 6.360050 -3.183699 + 32 1 0 2.139325 6.553304 -1.469350 + 33 1 0 4.143674 5.671056 -2.685725 + 34 1 0 3.196560 4.303387 -3.271947 + 35 6 0 -3.334237 2.278327 0.669052 + 36 1 0 -3.273547 2.957253 1.519158 + 37 6 0 -3.251928 0.822824 1.147962 + 38 6 0 -4.648624 2.619823 -0.096458 + 39 6 0 -5.838424 2.341141 0.834507 + 40 1 0 -5.897630 1.281522 1.114578 + 41 1 0 -5.775024 2.937900 1.753514 + 42 1 0 -6.776846 2.604067 0.330429 + 43 6 0 -4.811576 1.800405 -1.383962 + 44 1 0 -3.987383 1.962705 -2.090241 + 45 1 0 -4.873267 0.729503 -1.170123 + 46 1 0 -5.734225 2.103590 -1.895949 + 47 6 0 -4.607619 4.117637 -0.439093 + 48 1 0 -4.492121 4.728593 0.465495 + 49 1 0 -3.773198 4.350173 -1.111172 + 50 1 0 -5.538969 4.415412 -0.937756 + 51 8 0 -3.015074 -0.073019 0.318384 + 52 6 0 -3.327232 -0.836382 2.976226 + 53 6 0 -3.606065 1.560225 3.530749 + 54 6 0 -3.655526 -0.634617 4.481110 + 55 6 0 -3.231166 0.796218 4.797786 + 56 1 0 -4.654532 1.884717 3.558290 + 57 1 0 -2.967676 2.432077 3.361335 + 58 1 0 -4.739107 -0.744516 4.624145 + 59 1 0 -3.156148 -1.389636 5.095797 + 60 1 0 -3.734005 1.203607 5.681346 + 61 1 0 -2.150841 0.855233 4.973351 + 62 7 0 -3.417539 0.562433 2.455530 + 63 6 0 -4.380612 -1.738252 2.322712 + 64 1 0 -4.121348 -1.983900 1.290826 + 65 1 0 -4.489449 -2.664616 2.898104 + 66 1 0 -5.349117 -1.224442 2.334083 + 67 6 0 -1.895695 -1.353472 2.812698 + 68 6 0 -1.637726 -2.699327 2.662973 + 69 6 0 -0.794981 -0.453438 2.888772 + 70 6 0 -0.312434 -3.202024 2.609593 + 71 1 0 -2.451782 -3.414020 2.576250 + 72 6 0 0.501032 -0.908175 2.865243 + 73 1 0 -0.971099 0.617233 2.947887 + 74 6 0 0.783654 -2.293267 2.737199 + 75 1 0 1.325636 -0.199083 2.927814 + 76 7 0 2.848183 2.638060 0.540643 + 77 6 0 3.305881 1.333972 0.584651 + 78 6 0 3.036393 3.240260 1.792754 + 79 6 0 3.775726 1.097545 1.877901 + 80 6 0 3.584579 2.295476 2.624927 + 81 1 0 3.856794 2.444912 3.662899 + 82 6 0 2.691050 4.649892 2.144732 + 83 1 0 3.074825 4.852525 3.150307 + 84 1 0 3.139040 5.386417 1.467415 + 85 1 0 1.606621 4.810522 2.162499 + 86 6 0 4.478610 -0.076136 2.398306 + 87 8 0 4.864854 -0.929861 1.425569 + 88 6 0 5.580207 -2.122595 1.810065 + 89 1 0 6.598833 -1.836891 2.102806 + 90 1 0 5.098213 -2.568224 2.687200 + 91 6 0 5.564130 -3.046611 0.613476 + 92 1 0 6.113060 -3.967906 0.844736 + 93 1 0 4.535661 -3.307753 0.339487 + 94 1 0 6.034658 -2.568290 -0.253999 + 95 8 0 4.716075 -0.269282 3.580487 + 96 6 0 3.247333 0.366396 -0.527577 + 97 6 0 2.524858 -0.796805 -0.350193 + 98 6 0 4.025799 0.522063 -1.708471 + 99 6 0 2.579707 -1.851280 -1.290164 + 100 1 0 1.909540 -0.926524 0.532812 + 101 6 0 4.069161 -0.469775 -2.660050 + 102 1 0 4.616767 1.425139 -1.844081 + 103 6 0 1.890791 -3.074614 -1.074518 + 104 6 0 3.357739 -1.686738 -2.479441 + 105 1 0 4.670850 -0.339224 -3.558484 + 106 6 0 1.949175 -4.083951 -2.006737 + 107 1 0 1.313087 -3.186789 -0.162246 + 108 6 0 3.391061 -2.744974 -3.426305 + 109 6 0 2.699825 -3.914397 -3.196814 + 110 1 0 1.408073 -5.012692 -1.836304 + 111 1 0 3.975593 -2.619025 -4.336850 + 112 1 0 2.733227 -4.718504 -3.929989 + 113 6 0 2.477696 3.317459 -0.710293 + 114 1 0 2.382955 2.521639 -1.456880 + 115 16 0 -0.914722 3.869788 1.851006 + 116 6 0 -1.055060 -1.752555 -1.655209 + 117 1 0 -0.110897 -1.971463 -2.169125 + 118 8 0 -0.672739 -1.392940 -0.349845 + 119 6 0 -1.769410 -0.539404 -2.415452 + 120 1 0 -1.937597 0.195582 -1.628758 + 121 6 0 -0.810999 0.043131 -3.424600 + 122 6 0 -0.754385 -0.602232 -4.778928 + 123 1 0 -0.084547 -0.054388 -5.448771 + 124 1 0 -0.344805 -1.613933 -4.636303 + 125 1 0 -1.739159 -0.705548 -5.241144 + 126 6 0 0.524292 0.526979 -2.893198 + 127 1 0 1.369733 -0.002403 -3.341788 + 128 1 0 0.461814 1.567166 -3.232187 + 129 1 0 0.590948 0.466221 -1.804964 + 130 1 0 -1.461121 -1.046515 0.121059 + 131 6 0 2.107467 -2.802960 2.713861 + 132 6 0 2.341925 -4.146887 2.534408 + 133 1 0 2.932155 -2.109945 2.845968 + 134 1 0 3.361740 -4.525648 2.509432 + 135 6 0 -0.038389 -4.584878 2.429147 + 136 6 0 1.258407 -5.045453 2.381846 + 137 1 0 -0.873025 -5.277343 2.326175 + 138 1 0 1.455066 -6.105960 2.235319 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374528 0.0354434 0.0301427 + Leave Link 202 at Thu Oct 7 17:56:25 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13262.7055190559 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4032324695 Hartrees. + Nuclear repulsion after empirical dispersion term = 13262.3022865864 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7253 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 601 + GePol: Fraction of low-weight points (<1% of avg) = 8.29% + GePol: Cavity surface area = 896.162 Ang**2 + GePol: Cavity volume = 1287.420 Ang**3 + Leave Link 301 at Thu Oct 7 17:56:25 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1230 1215 1218 1224 1230 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 17:56:33 2021, MaxMem= 4294967296 cpu: 124.8 elap: 7.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 17:56:34 2021, MaxMem= 4294967296 cpu: 8.6 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999749 -0.001254 0.003774 -0.022053 Ang= -2.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10167958362 + Leave Link 401 at Thu Oct 7 17:57:07 2021, MaxMem= 4294967296 cpu: 504.8 elap: 32.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157818027. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.28D-14 for 4285. + Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 4296 3408. + Iteration 1 A^-1*A deviation from unit magnitude is 2.28D-14 for 4285. + Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 7236 7074. + E= -3705.21386189436 + DIIS: error= 8.05D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21386189436 IErMin= 1 ErrMin= 8.05D-04 + ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-04 BMatP= 7.74D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=5.16D-05 MaxDP=3.10D-03 OVMax= 4.66D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.16D-05 CP: 1.00D+00 + E= -3705.21528011342 Delta-E= -0.001418219061 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21528011342 IErMin= 2 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 7.74D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: -0.589D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.45D-06 MaxDP=6.67D-04 DE=-1.42D-03 OVMax= 1.24D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.08D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21528672103 Delta-E= -0.000006607610 Rises=F Damp=F + DIIS: error= 6.97D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21528672103 IErMin= 3 ErrMin= 6.97D-05 + ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.05D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-01 0.636D+00 0.408D+00 + Coeff: -0.438D-01 0.636D+00 0.408D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.30D-06 MaxDP=6.13D-04 DE=-6.61D-06 OVMax= 9.64D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.84D-06 CP: 1.00D+00 1.06D+00 6.04D-01 + E= -3705.21530115476 Delta-E= -0.000014433735 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21530115476 IErMin= 4 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-07 BMatP= 1.05D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-01 0.162D+00 0.206D+00 0.645D+00 + Coeff: -0.131D-01 0.162D+00 0.206D+00 0.645D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=2.13D-04 DE=-1.44D-05 OVMax= 2.87D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.17D-06 CP: 1.00D+00 1.06D+00 6.23D-01 8.31D-01 + E= -3705.21530175534 Delta-E= -0.000000600572 Rises=F Damp=F + DIIS: error= 9.42D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21530175534 IErMin= 5 ErrMin= 9.42D-06 + ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 8.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-02 0.190D-02 0.647D-01 0.403D+00 0.532D+00 + Coeff: -0.138D-02 0.190D-02 0.647D-01 0.403D+00 0.532D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=8.27D-05 DE=-6.01D-07 OVMax= 1.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.42D-07 CP: 1.00D+00 1.06D+00 6.42D-01 8.88D-01 6.69D-01 + E= -3705.21530195359 Delta-E= -0.000000198255 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21530195359 IErMin= 6 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-08 BMatP= 2.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.612D-03-0.173D-01 0.168D-01 0.173D+00 0.325D+00 0.502D+00 + Coeff: 0.612D-03-0.173D-01 0.168D-01 0.173D+00 0.325D+00 0.502D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.97D-07 MaxDP=2.88D-05 DE=-1.98D-07 OVMax= 4.54D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.00D-07 CP: 1.00D+00 1.06D+00 6.47D-01 9.01D-01 6.67D-01 + CP: 5.31D-01 + E= -3705.21530197732 Delta-E= -0.000000023731 Rises=F Damp=F + DIIS: error= 7.16D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21530197732 IErMin= 7 ErrMin= 7.16D-07 + ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 2.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D-03-0.105D-01 0.378D-02 0.633D-01 0.140D+00 0.292D+00 + Coeff-Com: 0.511D+00 + Coeff: 0.493D-03-0.105D-01 0.378D-02 0.633D-01 0.140D+00 0.292D+00 + Coeff: 0.511D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.56D-08 MaxDP=6.73D-06 DE=-2.37D-08 OVMax= 1.54D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.38D-08 CP: 1.00D+00 1.06D+00 6.47D-01 8.99D-01 6.74D-01 + CP: 5.83D-01 6.15D-01 + E= -3705.21530198059 Delta-E= -0.000000003263 Rises=F Damp=F + DIIS: error= 2.90D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21530198059 IErMin= 8 ErrMin= 2.90D-07 + ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 2.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-03-0.374D-02 0.308D-03 0.154D-01 0.407D-01 0.103D+00 + Coeff-Com: 0.274D+00 0.571D+00 + Coeff: 0.196D-03-0.374D-02 0.308D-03 0.154D-01 0.407D-01 0.103D+00 + Coeff: 0.274D+00 0.571D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.75D-08 MaxDP=1.90D-06 DE=-3.26D-09 OVMax= 4.36D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.24D-08 CP: 1.00D+00 1.06D+00 6.47D-01 9.00D-01 6.76D-01 + CP: 5.80D-01 6.54D-01 6.80D-01 + E= -3705.21530198108 Delta-E= -0.000000000498 Rises=F Damp=F + DIIS: error= 1.00D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21530198108 IErMin= 9 ErrMin= 1.00D-07 + ErrMax= 1.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 1.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-04-0.645D-03-0.345D-03-0.916D-04 0.348D-02 0.175D-01 + Coeff-Com: 0.843D-01 0.330D+00 0.566D+00 + Coeff: 0.428D-04-0.645D-03-0.345D-03-0.916D-04 0.348D-02 0.175D-01 + Coeff: 0.843D-01 0.330D+00 0.566D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.56D-09 MaxDP=7.72D-07 DE=-4.98D-10 OVMax= 1.24D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21530198 A.U. after 9 cycles + NFock= 9 Conv=0.66D-08 -V/T= 2.0042 + KE= 3.689848081197D+03 PE=-3.518568737717D+04 EE= 1.452832170740D+04 + Leave Link 502 at Thu Oct 7 18:17:53 2021, MaxMem= 4294967296 cpu: 19629.1 elap: 1246.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Thu Oct 7 18:18:14 2021, MaxMem= 4294967296 cpu: 336.5 elap: 21.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 18:18:14 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 18:22:13 2021, MaxMem= 4294967296 cpu: 3813.6 elap: 239.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.49278996D+00 6.38659281D-02-1.47056222D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000028126 0.000020912 0.000013269 + 2 6 0.000011459 0.000076549 -0.000010728 + 3 6 0.000002689 -0.000126836 0.000014120 + 4 6 -0.000270478 -0.000025652 -0.000180475 + 5 6 0.000023584 0.000000588 0.000029521 + 6 6 0.000038739 -0.000043019 0.000005018 + 7 1 -0.000002457 -0.000000002 0.000004333 + 8 1 0.000000759 0.000001524 -0.000002334 + 9 1 -0.000057106 -0.000032078 -0.000191957 + 10 1 -0.000020523 0.000028139 -0.000005362 + 11 8 -0.000185962 0.000155969 0.000090972 + 12 6 0.000098827 0.000050490 0.000191047 + 13 1 0.000008618 0.000018713 0.000143608 + 14 1 0.000059936 0.000040545 -0.000041078 + 15 17 0.024546844 -0.005042959 0.007134608 + 16 6 -0.000387089 -0.000428971 0.000067987 + 17 7 0.000722591 0.000104180 0.000186933 + 18 1 -0.000342329 -0.000169397 -0.000101830 + 19 7 0.000544383 0.000570680 0.000397073 + 20 1 -0.000120522 0.000076975 -0.000039281 + 21 6 -0.000107371 -0.000195963 -0.000222020 + 22 6 -0.000061622 -0.000059643 0.000041435 + 23 1 0.000070872 -0.000038181 0.000081889 + 24 6 0.000026910 0.000069988 0.000152180 + 25 6 0.000003569 0.000011839 -0.000023086 + 26 1 -0.000048654 0.000055022 -0.000077387 + 27 1 -0.000018758 0.000002391 -0.000015926 + 28 6 -0.000072854 0.000021686 0.000000838 + 29 1 -0.000011090 -0.000000680 -0.000004008 + 30 1 0.000021588 -0.000041908 0.000036857 + 31 1 0.000001882 -0.000007674 0.000002515 + 32 1 -0.000002598 0.000014765 0.000018851 + 33 1 0.000006774 0.000014260 0.000016315 + 34 1 0.000006664 -0.000011970 -0.000000957 + 35 6 -0.000283244 0.000253960 -0.000420899 + 36 1 -0.000109040 0.000044077 0.000115369 + 37 6 0.000530394 0.000476986 0.000624228 + 38 6 0.000001915 0.000033930 0.000142347 + 39 6 -0.000027521 0.000040594 -0.000061108 + 40 1 0.000009169 0.000006912 0.000013124 + 41 1 0.000008501 -0.000003898 -0.000014744 + 42 1 0.000016726 0.000005294 -0.000007760 + 43 6 0.000258309 -0.000080452 -0.000112412 + 44 1 0.000157587 0.000130023 -0.000219826 + 45 1 0.000008540 0.000063812 0.000007980 + 46 1 0.000017086 0.000027175 0.000000552 + 47 6 0.000040098 -0.000028533 0.000034382 + 48 1 -0.000001091 -0.000000261 -0.000018534 + 49 1 0.000038280 0.000004701 -0.000022204 + 50 1 0.000005104 -0.000007956 -0.000006865 + 51 8 -0.000619996 0.000470793 -0.001605933 + 52 6 0.000107425 0.000036531 0.000358504 + 53 6 -0.000264551 0.000000443 0.000008161 + 54 6 -0.000028111 -0.000117044 0.000016162 + 55 6 0.000089872 0.000037304 -0.000127294 + 56 1 0.000008703 -0.000031202 -0.000027618 + 57 1 0.000050785 -0.000000750 -0.000077454 + 58 1 0.000017836 0.000027802 0.000003396 + 59 1 0.000029217 -0.000007568 -0.000009883 + 60 1 -0.000024376 -0.000015665 -0.000022927 + 61 1 0.000013839 -0.000020775 0.000040179 + 62 7 0.000661484 -0.000017137 0.000107800 + 63 6 -0.000114338 0.000034218 0.000006432 + 64 1 -0.000055611 0.000036918 0.000004287 + 65 1 -0.000001805 -0.000016947 0.000019336 + 66 1 -0.000009281 0.000004526 -0.000022695 + 67 6 -0.000175598 0.000122754 -0.000073631 + 68 6 0.000108317 0.000037293 0.000052458 + 69 6 -0.000109771 -0.000058762 0.000040838 + 70 6 -0.000023848 -0.000027146 0.000029773 + 71 1 0.000054806 -0.000031670 0.000003385 + 72 6 0.000001865 -0.000019487 -0.000015899 + 73 1 -0.000032466 -0.000061113 -0.000060944 + 74 6 -0.000047178 0.000051761 -0.000044439 + 75 1 -0.000030841 -0.000008446 0.000023216 + 76 7 -0.000192945 0.000017772 0.000064349 + 77 6 0.000042598 -0.000141368 -0.000141313 + 78 6 0.000351715 0.000040764 -0.000010302 + 79 6 0.000030253 -0.000028782 0.000200639 + 80 6 -0.000182405 0.000006968 -0.000064969 + 81 1 -0.000059537 -0.000008325 0.000028492 + 82 6 -0.000003930 0.000043087 -0.000133401 + 83 1 -0.000035707 -0.000016637 0.000013061 + 84 1 0.000018819 -0.000009197 -0.000059506 + 85 1 -0.000051492 0.000007320 -0.000034359 + 86 6 0.000491113 -0.000204408 -0.000024228 + 87 8 -0.000279082 0.000228284 -0.000018781 + 88 6 0.000130603 -0.000126364 -0.000005945 + 89 1 -0.000033870 -0.000032415 0.000080887 + 90 1 -0.000005583 0.000067032 -0.000037197 + 91 6 0.000047295 0.000044547 -0.000032178 + 92 1 -0.000016689 -0.000008458 -0.000006941 + 93 1 0.000037461 -0.000002296 0.000031476 + 94 1 -0.000002611 -0.000003017 0.000002295 + 95 8 -0.000180719 0.000089232 -0.000029026 + 96 6 -0.000094897 0.000348265 -0.000060750 + 97 6 0.000107177 -0.000166329 0.000093049 + 98 6 0.000249265 0.000006232 0.000070018 + 99 6 -0.000004705 -0.000027616 -0.000156630 + 100 1 -0.000024267 -0.000002019 -0.000033023 + 101 6 0.000120251 0.000064741 0.000057924 + 102 1 -0.000061763 -0.000016480 0.000002941 + 103 6 -0.000047954 0.000036328 -0.000048746 + 104 6 -0.000071961 -0.000017577 0.000079897 + 105 1 -0.000020065 -0.000002099 -0.000028298 + 106 6 0.000015224 -0.000064274 -0.000051594 + 107 1 -0.000014106 -0.000133296 -0.000187853 + 108 6 0.000076475 0.000009991 0.000029940 + 109 6 -0.000030141 0.000015063 0.000015226 + 110 1 0.000004842 0.000020354 0.000023583 + 111 1 -0.000021032 -0.000027235 -0.000012587 + 112 1 0.000020976 0.000020105 0.000021570 + 113 6 -0.000133575 -0.000035983 -0.000094340 + 114 1 -0.000009803 -0.000050419 -0.000034139 + 115 16 0.000203242 -0.000011441 0.000023411 + 116 6 0.004651204 0.009992837 0.006388682 + 117 1 0.000120330 -0.000152370 -0.000027889 + 118 8 -0.000999505 0.000929212 -0.000508656 + 119 6 -0.004177509 -0.010535057 -0.006985403 + 120 1 -0.000118300 -0.000110041 -0.000142837 + 121 6 0.002923037 0.015061019 0.002474999 + 122 6 0.000427387 0.000289779 0.000144345 + 123 1 -0.000076813 -0.000047491 -0.000016309 + 124 1 -0.000217427 -0.000026381 0.000029558 + 125 1 -0.000076601 -0.000054947 -0.000050610 + 126 6 -0.000429342 -0.000054858 0.001222963 + 127 1 0.000032516 -0.000334782 -0.000642533 + 128 1 -0.027884604 -0.010063588 -0.009221384 + 129 1 0.000178161 0.000073056 -0.000188446 + 130 1 0.000516727 -0.001471100 0.001241474 + 131 6 -0.000052684 0.000051757 0.000168364 + 132 6 -0.000026422 0.000074367 0.000100950 + 133 1 0.000013877 -0.000058661 -0.000033588 + 134 1 -0.000010653 0.000015115 0.000007929 + 135 6 -0.000002374 0.000004782 0.000085445 + 136 6 0.000029312 -0.000024895 0.000026964 + 137 1 0.000026222 0.000007520 0.000002306 + 138 1 -0.000007607 0.000001400 -0.000000759 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027884604 RMS 0.002327022 + Leave Link 716 at Thu Oct 7 18:22:14 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022001844 RMS 0.001158032 + Search for a local minimum. + Step number 41 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .42525D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 34 36 37 35 38 + 39 40 41 + DE= -1.11D-04 DEPred=-1.52D-04 R= 7.33D-01 + TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 1.4142D-01 2.2380D-01 + Trust test= 7.33D-01 RLast= 7.46D-02 DXMaxT set to 1.41D-01 + ITU= 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 + ITU= 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 + ITU= 0 + Eigenvalues --- 0.00194 0.00235 0.00258 0.00271 0.00274 + Eigenvalues --- 0.00333 0.00366 0.00455 0.00473 0.00506 + Eigenvalues --- 0.00568 0.00606 0.00687 0.00700 0.00785 + Eigenvalues --- 0.00857 0.00960 0.00972 0.01116 0.01167 + Eigenvalues --- 0.01290 0.01318 0.01366 0.01397 0.01398 + Eigenvalues --- 0.01454 0.01493 0.01533 0.01649 0.01669 + Eigenvalues --- 0.01745 0.01761 0.01785 0.01789 0.01792 + Eigenvalues --- 0.01814 0.01819 0.01839 0.01846 0.01881 + Eigenvalues --- 0.01923 0.01943 0.01968 0.01993 0.01999 + Eigenvalues --- 0.02002 0.02012 0.02016 0.02051 0.02057 + Eigenvalues --- 0.02082 0.02086 0.02097 0.02103 0.02112 + Eigenvalues --- 0.02117 0.02124 0.02136 0.02141 0.02144 + Eigenvalues --- 0.02148 0.02151 0.02154 0.02164 0.02171 + Eigenvalues --- 0.02171 0.02177 0.02183 0.02184 0.02213 + Eigenvalues --- 0.02216 0.02249 0.02254 0.02266 0.02314 + Eigenvalues --- 0.02556 0.02657 0.02721 0.02852 0.02992 + Eigenvalues --- 0.03081 0.03244 0.03344 0.03591 0.03626 + Eigenvalues --- 0.03727 0.03905 0.03914 0.04102 0.04238 + Eigenvalues --- 0.04261 0.04392 0.04581 0.04621 0.04697 + Eigenvalues --- 0.04739 0.04808 0.04861 0.04886 0.04933 + Eigenvalues --- 0.05049 0.05120 0.05152 0.05192 0.05245 + Eigenvalues --- 0.05309 0.05333 0.05350 0.05413 0.05432 + Eigenvalues --- 0.05449 0.05466 0.05497 0.05539 0.05562 + Eigenvalues --- 0.05577 0.05602 0.05631 0.05662 0.05703 + Eigenvalues --- 0.05739 0.05760 0.05797 0.05804 0.05834 + Eigenvalues --- 0.05915 0.06066 0.06203 0.06316 0.06359 + Eigenvalues --- 0.06476 0.06775 0.06882 0.06977 0.07044 + Eigenvalues --- 0.07146 0.07191 0.07571 0.07641 0.07812 + Eigenvalues --- 0.07965 0.07974 0.08010 0.08154 0.08319 + Eigenvalues --- 0.08420 0.08456 0.08577 0.08775 0.09078 + Eigenvalues --- 0.09333 0.09640 0.09978 0.10379 0.10828 + Eigenvalues --- 0.11002 0.11234 0.11362 0.11732 0.11896 + Eigenvalues --- 0.12015 0.12334 0.13070 0.13580 0.13739 + Eigenvalues --- 0.14475 0.14817 0.15064 0.15567 0.15679 + Eigenvalues --- 0.15895 0.15930 0.15969 0.15976 0.15980 + Eigenvalues --- 0.15988 0.15991 0.15994 0.15996 0.15997 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 + Eigenvalues --- 0.16005 0.16008 0.16009 0.16011 0.16021 + Eigenvalues --- 0.16026 0.16040 0.16063 0.16073 0.16122 + Eigenvalues --- 0.16183 0.16778 0.17177 0.18202 0.18387 + Eigenvalues --- 0.18854 0.19445 0.19879 0.20308 0.20791 + Eigenvalues --- 0.21137 0.21677 0.21984 0.21995 0.21998 + Eigenvalues --- 0.22007 0.22270 0.22349 0.22545 0.22662 + Eigenvalues --- 0.22691 0.22834 0.23216 0.23500 0.23573 + Eigenvalues --- 0.23671 0.23783 0.24161 0.24329 0.24441 + Eigenvalues --- 0.24532 0.24737 0.24761 0.24840 0.24916 + Eigenvalues --- 0.24976 0.25030 0.25088 0.25156 0.25545 + Eigenvalues --- 0.25735 0.26318 0.26409 0.27028 0.27451 + Eigenvalues --- 0.27784 0.28193 0.28538 0.28556 0.28672 + Eigenvalues --- 0.28788 0.29055 0.29212 0.29336 0.29399 + Eigenvalues --- 0.29459 0.29562 0.30011 0.30175 0.31050 + Eigenvalues --- 0.31144 0.31418 0.31848 0.32776 0.33126 + Eigenvalues --- 0.33521 0.33528 0.33599 0.33658 0.33705 + Eigenvalues --- 0.33735 0.33835 0.33865 0.33876 0.33882 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33930 0.33940 + Eigenvalues --- 0.33949 0.33955 0.34005 0.34008 0.34010 + Eigenvalues --- 0.34020 0.34025 0.34045 0.34056 0.34095 + Eigenvalues --- 0.34108 0.34122 0.34129 0.34140 0.34154 + Eigenvalues --- 0.34167 0.34189 0.34206 0.34209 0.34245 + Eigenvalues --- 0.34264 0.34299 0.34334 0.34345 0.34385 + Eigenvalues --- 0.34472 0.34557 0.34572 0.34637 0.34692 + Eigenvalues --- 0.34767 0.34815 0.34883 0.34889 0.34896 + Eigenvalues --- 0.34901 0.34928 0.34982 0.34987 0.34989 + Eigenvalues --- 0.35010 0.35016 0.35028 0.35052 0.35107 + Eigenvalues --- 0.35118 0.35144 0.35204 0.35248 0.35445 + Eigenvalues --- 0.35488 0.35572 0.35590 0.35873 0.35930 + Eigenvalues --- 0.36458 0.36574 0.36703 0.36764 0.37160 + Eigenvalues --- 0.37330 0.38483 0.38685 0.39124 0.39393 + Eigenvalues --- 0.39821 0.39910 0.40119 0.40338 0.40475 + Eigenvalues --- 0.40946 0.40984 0.41787 0.41870 0.41996 + Eigenvalues --- 0.42174 0.42539 0.42636 0.42733 0.42949 + Eigenvalues --- 0.43188 0.43426 0.44095 0.44742 0.45359 + Eigenvalues --- 0.45881 0.46483 0.46836 0.47005 0.47701 + Eigenvalues --- 0.47817 0.47897 0.48107 0.48391 0.49028 + Eigenvalues --- 0.49090 0.49173 0.49633 0.49818 0.52833 + Eigenvalues --- 0.53060 0.54317 0.54561 0.55936 0.58504 + Eigenvalues --- 0.66265 0.72164 0.76466 0.95268 0.99726 + Eigenvalues --- 2.18244 3.30853 5.07697 10.73437 23.46106 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 + RFO step: Lambda=-1.90943790D-04. + NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.11D-04 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.5465551093D-02 NUsed= 4 OKEnD=T EnDIS=F + InvSVX: RCond= 2.87D-04 Info= 0 Equed=N FErr= 2.09D-13 BErr= 1.01D-16 + DidBck=F Rises=F RFO-DIIS coefs: 1.10515 -0.20963 0.92544 -0.82097 + Iteration 1 RMS(Cart)= 0.01238159 RMS(Int)= 0.00003215 + Iteration 2 RMS(Cart)= 0.00014828 RMS(Int)= 0.00001818 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001818 + Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000171 + Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000187 + ITry= 1 IFail=0 DXMaxC= 6.44D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63211 0.00001 -0.00033 0.00010 -0.00022 2.63189 + R2 2.64282 0.00011 0.00024 0.00008 0.00034 2.64315 + R3 2.05719 0.00000 0.00000 0.00001 0.00001 2.05720 + R4 2.64066 -0.00015 0.00054 -0.00013 0.00041 2.64107 + R5 2.05589 0.00000 0.00002 -0.00002 0.00000 2.05589 + R6 2.64695 -0.00043 -0.00020 -0.00010 -0.00032 2.64663 + R7 2.59201 -0.00055 -0.00077 0.00054 -0.00021 2.59180 + R8 2.64236 0.00010 0.00053 -0.00007 0.00046 2.64282 + R9 2.86307 0.00000 0.00063 -0.00087 -0.00026 2.86281 + R10 2.63205 0.00009 -0.00036 0.00002 -0.00034 2.63171 + R11 2.05050 0.00018 0.00003 0.00009 0.00012 2.05062 + R12 2.05689 -0.00002 0.00005 -0.00004 0.00000 2.05690 + R13 2.71702 -0.00047 -0.00024 -0.00019 -0.00041 2.71662 + R14 2.07261 -0.00010 -0.00016 0.00024 0.00008 2.07269 + R15 2.06544 0.00001 -0.00007 0.00004 -0.00002 2.06542 + R16 2.87335 0.00045 -0.00054 -0.00002 -0.00056 2.87279 + R17 5.42612 -0.00510 -0.00273 0.00484 0.00216 5.42828 + R18 3.96842 -0.00716 0.00000 0.00000 0.00000 3.96842 + R19 5.03231 0.00402 -0.00137 0.00021 -0.00127 5.03104 + R20 3.96843 0.02200 0.00001 0.00000 0.00000 3.96843 + R21 2.56127 -0.00017 -0.00059 0.00021 -0.00038 2.56088 + R22 2.56875 -0.00047 0.00089 0.00021 0.00110 2.56984 + R23 3.20876 -0.00004 -0.00052 0.00052 0.00000 3.20876 + R24 1.91956 -0.00004 0.00021 -0.00033 -0.00012 1.91945 + R25 2.74194 -0.00051 -0.00043 0.00115 0.00073 2.74266 + R26 1.92131 -0.00009 0.00010 0.00016 0.00027 1.92157 + R27 2.76319 -0.00011 0.00019 0.00022 0.00040 2.76360 + R28 2.90991 -0.00006 -0.00007 -0.00031 -0.00038 2.90953 + R29 2.06067 -0.00009 -0.00013 0.00009 -0.00004 2.06063 + R30 2.91656 -0.00030 -0.00049 0.00090 0.00041 2.91696 + R31 2.88425 0.00003 0.00024 -0.00023 0.00001 2.88426 + R32 2.08170 -0.00010 0.00008 -0.00007 0.00002 2.08171 + R33 2.07425 -0.00001 0.00004 -0.00002 0.00002 2.07427 + R34 2.88478 0.00004 0.00032 -0.00028 0.00004 2.88482 + R35 2.07328 0.00001 -0.00007 0.00014 0.00006 2.07334 + R36 2.07224 -0.00006 -0.00008 0.00001 -0.00008 2.07216 + R37 2.90853 0.00006 -0.00013 0.00003 -0.00010 2.90843 + R38 2.88714 0.00018 0.00045 -0.00047 -0.00001 2.88713 + R39 2.07442 0.00000 0.00002 -0.00004 -0.00002 2.07439 + R40 2.08066 0.00000 -0.00001 0.00001 0.00000 2.08065 + R41 2.07438 0.00000 0.00002 -0.00002 0.00000 2.07438 + R42 2.08142 0.00001 0.00000 0.00000 0.00000 2.08142 + R43 2.05911 -0.00006 0.00010 0.00002 0.00012 2.05923 + R44 2.89974 0.00019 0.00078 -0.00068 0.00010 2.89984 + R45 2.94594 0.00035 0.00049 -0.00006 0.00043 2.94637 + R46 2.35029 0.00041 0.00022 -0.00069 -0.00047 2.34982 + R47 2.53883 -0.00053 -0.00076 0.00013 -0.00064 2.53819 + R48 2.90304 0.00004 -0.00022 0.00001 -0.00021 2.90283 + R49 2.90039 -0.00029 0.00001 -0.00016 -0.00014 2.90024 + R50 2.90461 -0.00005 0.00005 -0.00016 -0.00012 2.90449 + R51 2.07417 -0.00001 0.00005 0.00001 0.00005 2.07423 + R52 2.07415 0.00001 0.00012 -0.00007 0.00005 2.07421 + R53 2.07342 0.00001 -0.00003 0.00006 0.00004 2.07345 + R54 2.07394 -0.00025 -0.00026 -0.00012 -0.00037 2.07356 + R55 2.06695 -0.00006 -0.00017 0.00018 0.00001 2.06696 + R56 2.07468 0.00002 0.00002 0.00008 0.00010 2.07478 + R57 2.07430 0.00001 -0.00002 0.00004 0.00001 2.07431 + R58 2.07183 -0.00004 0.00001 -0.00008 -0.00008 2.07176 + R59 2.07418 0.00000 0.00003 -0.00004 -0.00001 2.07417 + R60 3.48520 0.00159 0.02139 0.00297 0.02435 3.50955 + R61 2.93557 0.00000 0.00025 -0.00018 0.00006 2.93563 + R62 2.82573 -0.00066 -0.00036 0.00005 -0.00031 2.82542 + R63 2.89693 -0.00016 -0.00020 0.00031 0.00011 2.89704 + R64 2.89284 0.00024 -0.00040 0.00038 -0.00002 2.89282 + R65 2.88432 0.00033 0.00032 -0.00022 0.00010 2.88442 + R66 2.07469 0.00000 0.00001 -0.00006 -0.00005 2.07464 + R67 2.06696 -0.00004 0.00019 -0.00006 0.00014 2.06709 + R68 2.79477 -0.00008 -0.00023 0.00005 -0.00017 2.79459 + R69 2.88309 0.00026 0.00038 -0.00022 0.00015 2.88325 + R70 2.07585 0.00002 -0.00005 -0.00002 -0.00007 2.07578 + R71 2.06774 0.00000 0.00003 -0.00004 0.00000 2.06773 + R72 2.06965 0.00000 -0.00001 0.00006 0.00005 2.06970 + R73 2.07130 -0.00002 -0.00010 0.00008 -0.00002 2.07128 + R74 2.06348 0.00001 0.00009 -0.00016 -0.00006 2.06342 + R75 2.07102 0.00000 0.00007 -0.00011 -0.00005 2.07097 + R76 2.07193 -0.00001 -0.00003 0.00003 0.00000 2.07192 + R77 2.60501 0.00001 -0.00007 0.00016 0.00009 2.60509 + R78 2.69073 0.00012 0.00026 -0.00024 0.00002 2.69076 + R79 2.68045 0.00007 -0.00006 0.00000 -0.00006 2.68039 + R80 2.05363 0.00006 0.00013 -0.00015 -0.00002 2.05361 + R81 2.59587 0.00002 -0.00003 0.00002 -0.00001 2.59587 + R82 2.05351 -0.00006 -0.00018 0.00026 0.00008 2.05358 + R83 2.70140 0.00005 -0.00010 0.00010 0.00000 2.70141 + R84 2.68577 0.00000 -0.00003 -0.00010 -0.00013 2.68564 + R85 2.68231 -0.00007 0.00013 0.00007 0.00020 2.68252 + R86 2.05859 0.00002 -0.00004 0.00003 -0.00001 2.05858 + R87 2.68102 0.00000 -0.00001 -0.00008 -0.00009 2.68093 + R88 2.61307 0.00008 -0.00010 0.00010 0.00000 2.61307 + R89 2.64956 0.00034 0.00009 0.00015 0.00025 2.64981 + R90 2.77969 0.00026 0.00041 -0.00035 0.00005 2.77974 + R91 2.63828 -0.00020 0.00006 -0.00030 -0.00025 2.63803 + R92 2.78802 -0.00018 -0.00007 -0.00033 -0.00040 2.78762 + R93 2.59494 0.00000 0.00009 0.00012 0.00021 2.59515 + R94 2.82210 0.00007 -0.00001 0.00010 0.00009 2.82219 + R95 2.69220 -0.00012 -0.00020 -0.00006 -0.00026 2.69193 + R96 2.76598 -0.00010 0.00003 -0.00029 -0.00026 2.76571 + R97 2.04738 -0.00002 0.00005 -0.00006 -0.00001 2.04737 + R98 2.06968 0.00000 0.00000 0.00003 0.00002 2.06971 + R99 2.07175 -0.00005 -0.00004 -0.00009 -0.00013 2.07162 + R100 2.07190 -0.00005 -0.00004 -0.00002 -0.00006 2.07184 + R101 2.55235 -0.00008 -0.00002 0.00005 0.00003 2.55239 + R102 2.30767 0.00003 0.00004 0.00008 0.00012 2.30779 + R103 2.72683 -0.00002 -0.00002 0.00012 0.00010 2.72693 + R104 2.07433 0.00000 0.00004 -0.00002 0.00002 2.07436 + R105 2.07032 0.00000 -0.00012 -0.00005 -0.00017 2.07016 + R106 2.85711 -0.00002 0.00007 0.00001 0.00009 2.85719 + R107 2.07318 0.00002 -0.00003 0.00003 0.00000 2.07319 + R108 2.07097 0.00004 0.00007 -0.00007 0.00000 2.07096 + R109 2.07242 0.00000 -0.00003 0.00003 0.00000 2.07242 + R110 2.60924 0.00015 -0.00027 0.00051 0.00025 2.60949 + R111 2.68896 -0.00008 0.00008 0.00007 0.00015 2.68911 + R112 2.67145 -0.00022 0.00000 0.00010 0.00010 2.67155 + R113 2.04854 0.00001 0.00002 -0.00005 -0.00003 2.04850 + R114 2.59872 0.00011 0.00000 -0.00003 -0.00003 2.59869 + R115 2.05553 0.00003 -0.00010 0.00012 0.00003 2.05556 + R116 2.68425 0.00006 0.00006 -0.00002 0.00004 2.68428 + R117 2.70356 0.00005 -0.00014 0.00016 0.00002 2.70358 + R118 2.68563 0.00013 0.00024 -0.00014 0.00010 2.68574 + R119 2.05820 -0.00001 0.00002 -0.00004 -0.00002 2.05818 + R120 2.59877 0.00002 -0.00005 -0.00001 -0.00006 2.59871 + R121 2.05152 0.00015 -0.00011 0.00003 -0.00009 2.05143 + R122 2.68416 0.00001 0.00000 0.00002 0.00002 2.68418 + R123 2.67815 0.00007 0.00003 -0.00003 0.00000 2.67816 + R124 2.05659 -0.00002 0.00005 -0.00007 -0.00002 2.05657 + R125 2.60345 0.00002 0.00005 -0.00005 -0.00001 2.60345 + R126 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 + R127 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 + R128 2.06983 0.00001 -0.00006 0.00008 0.00002 2.06985 + R129 2.07308 -0.00007 0.00018 -0.00035 -0.00017 2.07292 + R130 2.65872 0.00027 0.00006 0.00017 0.00023 2.65895 + R131 3.02356 -0.01240 0.00000 0.00000 0.00000 3.02356 + R132 1.85473 0.00101 -0.00032 -0.00058 -0.00090 1.85383 + R133 2.05918 0.00002 -0.00019 -0.00017 -0.00036 2.05882 + R134 2.85109 0.00342 -0.00163 0.00243 0.00077 2.85187 + R135 2.83705 0.00003 -0.00037 0.00009 -0.00028 2.83676 + R136 2.86560 0.00307 -0.00026 0.00004 -0.00026 2.86534 + R137 2.06794 0.00002 -0.00006 0.00007 0.00001 2.06795 + R138 2.08010 0.00008 0.00008 0.00027 0.00035 2.08045 + R139 2.06499 -0.00009 0.00027 -0.00041 -0.00015 2.06485 + R140 2.06685 -0.00008 0.00014 -0.00040 -0.00026 2.06660 + R141 2.07079 -0.00304 0.00000 0.00037 0.00040 2.07119 + R142 2.06351 0.00018 -0.00025 0.00060 0.00035 2.06387 + R143 2.60022 -0.00004 -0.00005 0.00012 0.00007 2.60030 + R144 2.05088 -0.00004 0.00003 -0.00008 -0.00005 2.05083 + R145 2.05634 0.00000 0.00004 -0.00005 -0.00001 2.05633 + R146 2.67562 0.00005 -0.00003 0.00001 -0.00001 2.67560 + R147 2.60210 0.00001 0.00010 -0.00009 0.00001 2.60211 + R148 2.05861 0.00002 0.00000 0.00001 0.00001 2.05862 + R149 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 + A1 2.09695 -0.00001 0.00004 0.00003 0.00008 2.09702 + A2 2.08715 0.00000 -0.00007 0.00001 -0.00007 2.08708 + A3 2.09891 0.00001 0.00004 -0.00005 -0.00001 2.09890 + A4 2.08613 -0.00019 0.00031 -0.00001 0.00028 2.08642 + A5 2.12351 0.00010 -0.00009 0.00004 -0.00004 2.12347 + A6 2.07345 0.00009 -0.00022 -0.00003 -0.00024 2.07321 + A7 2.11281 0.00034 -0.00029 -0.00011 -0.00039 2.11242 + A8 2.06661 0.00072 -0.00069 0.00017 -0.00045 2.06615 + A9 2.10367 -0.00105 0.00099 -0.00007 0.00085 2.10453 + A10 2.06843 -0.00004 -0.00015 0.00024 0.00011 2.06854 + A11 2.11052 -0.00043 0.00211 -0.00147 0.00055 2.11107 + A12 2.09959 0.00046 -0.00198 0.00123 -0.00067 2.09892 + A13 2.11128 -0.00014 0.00042 -0.00014 0.00027 2.11155 + A14 2.06480 0.00014 -0.00007 0.00042 0.00036 2.06516 + A15 2.10711 0.00000 -0.00036 -0.00028 -0.00063 2.10648 + A16 2.09013 0.00004 -0.00030 -0.00004 -0.00034 2.08979 + A17 2.09912 0.00001 0.00015 0.00026 0.00041 2.09952 + A18 2.09391 -0.00005 0.00015 -0.00022 -0.00007 2.09384 + A19 1.95657 -0.00084 0.00138 0.00006 0.00139 1.95797 + A20 1.88998 0.00026 0.00023 -0.00003 0.00024 1.89022 + A21 1.85146 -0.00005 -0.00092 0.00104 0.00014 1.85161 + A22 1.97383 -0.00036 0.00157 -0.00112 0.00037 1.97420 + A23 1.90303 -0.00010 0.00073 -0.00078 -0.00006 1.90298 + A24 1.89332 -0.00001 -0.00134 0.00122 -0.00012 1.89320 + A25 1.95035 0.00027 -0.00022 -0.00037 -0.00056 1.94979 + A26 0.96486 0.00121 -0.00002 -0.00027 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 18:22:19 2021, MaxMem= 4294967296 cpu: 79.8 elap: 5.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.14D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.088958 -5.540648 -2.002839 + 2 6 0 -3.387735 -4.508004 -2.888328 + 3 6 0 -2.763849 -3.266794 -2.735236 + 4 6 0 -1.831208 -3.048629 -1.713432 + 5 6 0 -1.563791 -4.090654 -0.819827 + 6 6 0 -2.187218 -5.328618 -0.954861 + 7 1 0 -3.575661 -6.507264 -2.120619 + 8 1 0 -4.108004 -4.636544 -3.693488 + 9 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0 -3.427118 0.547736 2.440362 + 63 6 0 -4.385199 -1.754525 2.301536 + 64 1 0 -4.123984 -1.996823 1.269386 + 65 1 0 -4.492663 -2.682598 2.874378 + 66 1 0 -5.354955 -1.243087 2.313008 + 67 6 0 -1.901702 -1.365453 2.797703 + 68 6 0 -1.639785 -2.710682 2.648792 + 69 6 0 -0.803588 -0.462456 2.876418 + 70 6 0 -0.313017 -3.210008 2.601634 + 71 1 0 -2.451431 -3.427695 2.558838 + 72 6 0 0.493689 -0.913830 2.858696 + 73 1 0 -0.983335 0.607725 2.934217 + 74 6 0 0.780243 -2.298532 2.734031 + 75 1 0 1.316211 -0.202558 2.923804 + 76 7 0 2.824878 2.661734 0.550053 + 77 6 0 3.287200 1.359456 0.599113 + 78 6 0 3.000097 3.265677 1.803355 + 79 6 0 3.746701 1.125846 1.896443 + 80 6 0 3.545484 2.323687 2.640698 + 81 1 0 3.808978 2.475338 3.680591 + 82 6 0 2.646893 4.674183 2.152229 + 83 1 0 3.022242 4.878330 3.160688 + 84 1 0 3.097532 5.412199 1.478411 + 85 1 0 1.561817 4.830862 2.161753 + 86 6 0 4.447966 -0.045503 2.423849 + 87 8 0 4.856297 -0.891881 1.453690 + 88 6 0 5.570923 -2.083399 1.843463 + 89 1 0 6.586625 -1.795393 2.144052 + 90 1 0 5.083187 -2.530320 2.716648 + 91 6 0 5.566463 -3.007104 0.646476 + 92 1 0 6.116651 -3.926662 0.881635 + 93 1 0 4.540905 -3.271536 0.364836 + 94 1 0 6.041801 -2.527151 -0.217470 + 95 8 0 4.669458 -0.240257 3.608928 + 96 6 0 3.242608 0.390284 -0.512090 + 97 6 0 2.530326 -0.779645 -0.336720 + 98 6 0 4.025331 0.551611 -1.689500 + 99 6 0 2.599389 -1.834677 -1.275204 + 100 1 0 1.911984 -0.913909 0.543468 + 101 6 0 4.082181 -0.440772 -2.639775 + 102 1 0 4.609630 1.459343 -1.823022 + 103 6 0 1.921049 -3.064264 -1.061465 + 104 6 0 3.380658 -1.663873 -2.461488 + 105 1 0 4.686954 -0.305711 -3.535454 + 106 6 0 1.991247 -4.073108 -1.993352 + 107 1 0 1.341685 -3.181711 -0.150966 + 108 6 0 3.426472 -2.721914 -3.408060 + 109 6 0 2.744223 -3.897075 -3.181019 + 110 1 0 1.457511 -5.006411 -1.824698 + 111 1 0 4.013212 -2.591095 -4.316496 + 112 1 0 2.786812 -4.700795 -3.914143 + 113 6 0 2.458482 3.336677 -0.704528 + 114 1 0 2.372225 2.538471 -1.449609 + 115 16 0 -0.951182 3.891701 1.834599 + 116 6 0 -1.027841 -1.765692 -1.652560 + 117 1 0 -0.077591 -1.976892 -2.158227 + 118 8 0 -0.658581 -1.400869 -0.344752 + 119 6 0 -1.746773 -0.561554 -2.422747 + 120 1 0 -1.925152 0.175917 -1.640901 + 121 6 0 -0.786132 0.025351 -3.427847 + 122 6 0 -0.713913 -0.622559 -4.780048 + 123 1 0 -0.051241 -0.065276 -5.449244 + 124 1 0 -0.285170 -1.625709 -4.632012 + 125 1 0 -1.694828 -0.746018 -5.245334 + 126 6 0 0.541514 0.520770 -2.888399 + 127 1 0 1.394364 -0.011857 -3.318404 + 128 1 0 0.476637 1.556886 -3.239864 + 129 1 0 0.593182 0.475354 -1.798415 + 130 1 0 -1.451526 -1.060599 0.121967 + 131 6 0 2.105315 -2.805106 2.718437 + 132 6 0 2.343818 -4.148671 2.541316 + 133 1 0 2.927473 -2.110191 2.855992 + 134 1 0 3.364622 -4.525102 2.522415 + 135 6 0 -0.034835 -4.592288 2.423686 + 136 6 0 1.263262 -5.049884 2.383523 + 137 1 0 -0.867393 -5.286772 2.317471 + 138 1 0 1.463126 -6.110087 2.239152 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373823 0.0355262 0.0301418 + Leave Link 202 at Thu Oct 7 18:22:19 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13262.9602200516 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4033354887 Hartrees. + Nuclear repulsion after empirical dispersion term = 13262.5568845630 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7252 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.53D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 603 + GePol: Fraction of low-weight points (<1% of avg) = 8.31% + GePol: Cavity surface area = 896.055 Ang**2 + GePol: Cavity volume = 1287.530 Ang**3 + Leave Link 301 at Thu Oct 7 18:22:19 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1211 1211 1215 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 18:22:27 2021, MaxMem= 4294967296 cpu: 124.9 elap: 7.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 18:22:30 2021, MaxMem= 4294967296 cpu: 45.6 elap: 3.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999991 0.000629 0.002572 -0.003264 Ang= 0.48 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10171488678 + Leave Link 401 at Thu Oct 7 18:23:02 2021, MaxMem= 4294967296 cpu: 491.0 elap: 31.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157774512. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.65D-14 for 901. + Iteration 1 A*A^-1 deviation from orthogonality is 7.85D-15 for 4292 3405. + Iteration 1 A^-1*A deviation from unit magnitude is 3.65D-14 for 901. + Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 6347 144. + E= -3705.21463093850 + DIIS: error= 5.58D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21463093850 IErMin= 1 ErrMin= 5.58D-04 + ErrMax= 5.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-04 BMatP= 4.20D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=3.03D-03 OVMax= 3.29D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.25D-05 CP: 1.00D+00 + E= -3705.21533239848 Delta-E= -0.000701459980 Rises=F Damp=F + DIIS: error= 9.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21533239848 IErMin= 2 ErrMin= 9.50D-05 + ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 4.20D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.604D-01 0.106D+01 + Coeff: -0.604D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.74D-06 MaxDP=7.78D-04 DE=-7.01D-04 OVMax= 9.70D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.57D-06 CP: 1.00D+00 1.04D+00 + E= -3705.21533256471 Delta-E= -0.000000166227 Rises=F Damp=F + DIIS: error= 8.06D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21533256471 IErMin= 3 ErrMin= 8.06D-05 + ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 5.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D-01 0.663D+00 0.382D+00 + Coeff: -0.452D-01 0.663D+00 0.382D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.18D-06 MaxDP=7.05D-04 DE=-1.66D-07 OVMax= 9.25D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.80D-06 CP: 1.00D+00 1.06D+00 5.38D-01 + E= -3705.21534105020 Delta-E= -0.000008485491 Rises=F Damp=F + DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21534105020 IErMin= 4 ErrMin= 1.54D-05 + ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 5.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-01 0.199D+00 0.207D+00 0.609D+00 + Coeff: -0.147D-01 0.199D+00 0.207D+00 0.609D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.16D-07 MaxDP=1.68D-04 DE=-8.49D-06 OVMax= 2.70D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.91D-07 CP: 1.00D+00 1.06D+00 5.61D-01 7.82D-01 + E= -3705.21534142834 Delta-E= -0.000000378139 Rises=F Damp=F + DIIS: error= 4.98D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21534142834 IErMin= 5 ErrMin= 4.98D-06 + ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 5.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-02 0.361D-01 0.763D-01 0.366D+00 0.525D+00 + Coeff: -0.315D-02 0.361D-01 0.763D-01 0.366D+00 0.525D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.30D-07 MaxDP=5.93D-05 DE=-3.78D-07 OVMax= 9.07D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.10D-07 CP: 1.00D+00 1.06D+00 5.72D-01 8.42D-01 6.81D-01 + E= -3705.21534151206 Delta-E= -0.000000083717 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21534151206 IErMin= 6 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-09 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D-03-0.643D-02 0.172D-01 0.128D+00 0.290D+00 0.571D+00 + Coeff: 0.103D-03-0.643D-02 0.172D-01 0.128D+00 0.290D+00 0.571D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=1.20D-05 DE=-8.37D-08 OVMax= 1.85D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.40D-08 CP: 1.00D+00 1.06D+00 5.77D-01 8.53D-01 7.08D-01 + CP: 6.20D-01 + E= -3705.21534151830 Delta-E= -0.000000006239 Rises=F Damp=F + DIIS: error= 5.19D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21534151830 IErMin= 7 ErrMin= 5.19D-07 + ErrMax= 5.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 9.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.343D-03-0.734D-02 0.324D-02 0.417D-01 0.122D+00 0.330D+00 + Coeff-Com: 0.510D+00 + Coeff: 0.343D-03-0.734D-02 0.324D-02 0.417D-01 0.122D+00 0.330D+00 + Coeff: 0.510D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=4.92D-06 DE=-6.24D-09 OVMax= 7.14D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.50D-08 CP: 1.00D+00 1.06D+00 5.79D-01 8.54D-01 7.07D-01 + CP: 6.53D-01 5.60D-01 + E= -3705.21534151925 Delta-E= -0.000000000950 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21534151925 IErMin= 8 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-03-0.345D-02-0.370D-04 0.897D-02 0.355D-01 0.118D+00 + Coeff-Com: 0.288D+00 0.553D+00 + Coeff: 0.181D-03-0.345D-02-0.370D-04 0.897D-02 0.355D-01 0.118D+00 + Coeff: 0.288D+00 0.553D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.45D-08 MaxDP=1.46D-06 DE=-9.50D-10 OVMax= 3.04D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.72D-09 CP: 1.00D+00 1.06D+00 5.78D-01 8.54D-01 7.12D-01 + CP: 6.62D-01 6.47D-01 6.62D-01 + E= -3705.21534152094 Delta-E= -0.000000001692 Rises=F Damp=F + DIIS: error= 6.64D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -3705.21534152094 IErMin= 9 ErrMin= 6.64D-08 + ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D-04-0.895D-03-0.360D-03-0.328D-03 0.379D-02 0.214D-01 + Coeff-Com: 0.899D-01 0.300D+00 0.586D+00 + Coeff: 0.537D-04-0.895D-03-0.360D-03-0.328D-03 0.379D-02 0.214D-01 + Coeff: 0.899D-01 0.300D+00 0.586D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.58D-09 MaxDP=4.34D-07 DE=-1.69D-09 OVMax= 1.26D-06 + + Error on total polarization charges = 0.01461 + SCF Done: E(RB3LYP) = -3705.21534152 A.U. after 9 cycles + NFock= 9 Conv=0.46D-08 -V/T= 2.0042 + KE= 3.689845606503D+03 PE=-3.518617185223D+04 EE= 1.452855401965D+04 + Leave Link 502 at Thu Oct 7 18:42:49 2021, MaxMem= 4294967296 cpu: 18454.8 elap: 1186.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 278 + Leave Link 701 at Thu Oct 7 18:43:10 2021, MaxMem= 4294967296 cpu: 333.5 elap: 20.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 18:43:10 2021, MaxMem= 4294967296 cpu: 0.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 18:47:08 2021, MaxMem= 4294967296 cpu: 3800.4 elap: 238.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.45848648D+00 2.96860131D-02-1.46597767D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000014370 -0.000017843 -0.000076010 + 2 6 -0.000005557 0.000156739 0.000023010 + 3 6 0.000093253 -0.000247982 0.000028823 + 4 6 -0.000335834 -0.000083025 -0.000271305 + 5 6 0.000008442 0.000099438 0.000024727 + 6 6 0.000083898 -0.000020612 0.000145393 + 7 1 -0.000002654 0.000000961 0.000006461 + 8 1 0.000003797 -0.000006456 -0.000002558 + 9 1 0.000022325 0.000009162 0.000006743 + 10 1 0.000007881 0.000015214 0.000021924 + 11 8 -0.000201309 0.000132575 0.000208049 + 12 6 0.000174659 0.000077061 0.000082282 + 13 1 0.000088042 0.000048617 0.000074998 + 14 1 0.000090495 0.000045615 -0.000028363 + 15 17 0.024650042 -0.005130706 0.006950640 + 16 6 -0.000711698 -0.000445487 0.000096905 + 17 7 0.001074750 0.000131918 0.000324012 + 18 1 -0.000259598 -0.000169157 -0.000072386 + 19 7 0.000745483 0.000806307 0.000200764 + 20 1 -0.000113766 0.000009876 -0.000077709 + 21 6 -0.000196696 -0.000334448 -0.000205048 + 22 6 -0.000025095 -0.000038058 0.000083684 + 23 1 0.000068663 -0.000048298 0.000009325 + 24 6 0.000038187 0.000080953 0.000117156 + 25 6 -0.000000292 0.000018407 -0.000012692 + 26 1 -0.000026313 0.000089632 -0.000071384 + 27 1 -0.000023840 0.000000913 0.000000260 + 28 6 -0.000063300 0.000002630 -0.000002723 + 29 1 0.000013681 0.000013122 -0.000010637 + 30 1 0.000023468 -0.000007070 -0.000053127 + 31 1 0.000004907 0.000004234 0.000005816 + 32 1 -0.000002359 0.000006900 0.000013969 + 33 1 0.000005012 0.000010601 0.000010310 + 34 1 0.000000004 -0.000006401 0.000006296 + 35 6 -0.000331160 0.000147350 -0.000353828 + 36 1 -0.000266042 -0.000023820 0.000200537 + 37 6 0.000351980 0.000593321 0.000830245 + 38 6 -0.000015826 0.000050016 0.000080001 + 39 6 0.000069283 0.000069616 -0.000127916 + 40 1 0.000020949 0.000056162 0.000016338 + 41 1 0.000040252 -0.000008497 -0.000000838 + 42 1 -0.000004174 0.000019684 -0.000007540 + 43 6 0.000196481 -0.000130292 -0.000115794 + 44 1 -0.000024415 0.000081912 -0.000083217 + 45 1 -0.000027714 -0.000052014 0.000005974 + 46 1 0.000000951 -0.000016936 -0.000023685 + 47 6 0.000030974 -0.000049159 0.000011148 + 48 1 0.000007971 0.000000691 0.000001004 + 49 1 -0.000031301 -0.000021587 -0.000007646 + 50 1 -0.000003096 0.000009208 0.000007784 + 51 8 -0.000836848 0.000227228 -0.001154154 + 52 6 0.000100213 0.000090335 0.000277748 + 53 6 -0.000335577 -0.000020855 -0.000084099 + 54 6 -0.000007879 -0.000129699 -0.000043366 + 55 6 0.000091413 0.000009512 -0.000107549 + 56 1 0.000034415 -0.000052623 -0.000019579 + 57 1 0.000076892 -0.000009361 -0.000104785 + 58 1 0.000040313 0.000021331 0.000005602 + 59 1 0.000043254 -0.000013888 -0.000013662 + 60 1 -0.000030677 -0.000024941 -0.000004571 + 61 1 0.000002677 -0.000018608 0.000037573 + 62 7 0.000831513 0.000046238 -0.000175012 + 63 6 -0.000168993 0.000034667 -0.000027738 + 64 1 -0.000053238 0.000018584 0.000019226 + 65 1 -0.000017794 -0.000030095 0.000003852 + 66 1 -0.000016105 0.000011994 -0.000020527 + 67 6 -0.000155224 0.000137031 -0.000004659 + 68 6 0.000118981 0.000072049 -0.000029508 + 69 6 -0.000117356 -0.000074067 -0.000084464 + 70 6 -0.000056340 0.000018313 -0.000048829 + 71 1 0.000098716 -0.000002354 -0.000017138 + 72 6 0.000043620 -0.000084315 -0.000067831 + 73 1 -0.000081690 -0.000093530 -0.000052599 + 74 6 -0.000010434 0.000145773 -0.000023447 + 75 1 0.000008066 -0.000016345 -0.000015038 + 76 7 -0.000123475 0.000073291 0.000014274 + 77 6 0.000121942 -0.000166640 -0.000136926 + 78 6 0.000216758 0.000014969 0.000047749 + 79 6 0.000104665 -0.000028211 0.000154993 + 80 6 -0.000009647 0.000046704 -0.000055102 + 81 1 -0.000041033 -0.000020761 0.000019502 + 82 6 -0.000036901 0.000013074 -0.000070147 + 83 1 -0.000033726 -0.000024311 0.000018777 + 84 1 -0.000017761 0.000012750 0.000028316 + 85 1 -0.000045321 0.000008774 0.000005618 + 86 6 -0.000099294 -0.000005379 -0.000109332 + 87 8 -0.000119049 0.000077908 -0.000132787 + 88 6 0.000061069 -0.000099865 0.000033541 + 89 1 -0.000033283 -0.000027589 0.000071476 + 90 1 -0.000025588 0.000051351 -0.000045677 + 91 6 0.000056475 0.000009555 -0.000059290 + 92 1 -0.000021838 -0.000017186 0.000000796 + 93 1 -0.000002792 -0.000006083 0.000000346 + 94 1 -0.000002611 0.000004717 -0.000007275 + 95 8 -0.000017071 -0.000083976 0.000113707 + 96 6 -0.000117824 0.000269661 0.000038814 + 97 6 0.000037437 -0.000168190 0.000119424 + 98 6 0.000189348 -0.000055897 0.000011708 + 99 6 -0.000038618 0.000011651 -0.000192835 + 100 1 -0.000026014 -0.000004660 0.000008637 + 101 6 0.000123153 0.000019405 0.000063364 + 102 1 -0.000019518 -0.000019347 0.000017464 + 103 6 -0.000054240 0.000057409 -0.000042316 + 104 6 -0.000118136 -0.000021877 0.000065881 + 105 1 -0.000017164 0.000004286 -0.000022975 + 106 6 -0.000006300 -0.000076782 -0.000026885 + 107 1 -0.000004430 -0.000111130 -0.000167579 + 108 6 0.000057984 0.000019225 0.000010081 + 109 6 -0.000033898 -0.000003048 0.000000728 + 110 1 0.000000179 0.000016043 0.000011199 + 111 1 -0.000018521 -0.000024446 -0.000012812 + 112 1 0.000019189 0.000019817 0.000017295 + 113 6 -0.000056702 -0.000024089 -0.000119507 + 114 1 0.000021728 -0.000017732 -0.000032322 + 115 16 0.000248634 -0.000032893 0.000067364 + 116 6 0.004824170 0.009903165 0.006536603 + 117 1 0.000159403 -0.000166372 -0.000034906 + 118 8 -0.001259500 0.001087974 -0.000401138 + 119 6 -0.004454551 -0.010363803 -0.007061779 + 120 1 -0.000055944 -0.000021748 -0.000339972 + 121 6 0.002941832 0.015079734 0.002436506 + 122 6 0.000293165 -0.000015417 0.000009681 + 123 1 -0.000069505 -0.000033208 -0.000034042 + 124 1 -0.000058156 -0.000022409 0.000081412 + 125 1 -0.000046283 0.000025093 -0.000023969 + 126 6 -0.000000200 0.000339850 0.000978949 + 127 1 0.000078692 -0.000195225 -0.000530796 + 128 1 -0.028115170 -0.010206060 -0.009196286 + 129 1 0.000004836 0.000005829 -0.000035705 + 130 1 0.000842508 -0.001326921 0.001433369 + 131 6 0.000002015 0.000005529 0.000116480 + 132 6 -0.000063426 0.000094724 0.000089946 + 133 1 0.000024161 -0.000037511 0.000022714 + 134 1 -0.000030215 0.000020675 0.000005904 + 135 6 -0.000018339 -0.000049602 -0.000020694 + 136 6 0.000035489 -0.000021653 0.000013837 + 137 1 -0.000000414 0.000008439 0.000003357 + 138 1 -0.000012456 0.000005059 0.000007627 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028115170 RMS 0.002338297 + Leave Link 716 at Thu Oct 7 18:47:08 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022054701 RMS 0.001112336 + Search for a local minimum. + Step number 42 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27177D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 35 38 39 + 40 41 42 + DE= -3.95D-05 DEPred=-6.78D-05 R= 5.83D-01 + TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 2.3784D-01 2.6402D-01 + Trust test= 5.83D-01 RLast= 8.80D-02 DXMaxT set to 2.38D-01 + ITU= 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 + ITU= 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 + ITU= -1 0 + Eigenvalues --- 0.00144 0.00252 0.00261 0.00271 0.00276 + Eigenvalues --- 0.00302 0.00351 0.00452 0.00469 0.00506 + Eigenvalues --- 0.00568 0.00606 0.00686 0.00687 0.00779 + Eigenvalues --- 0.00857 0.00941 0.00985 0.01101 0.01171 + Eigenvalues --- 0.01283 0.01315 0.01371 0.01397 0.01400 + Eigenvalues --- 0.01452 0.01492 0.01533 0.01654 0.01678 + Eigenvalues --- 0.01739 0.01760 0.01786 0.01789 0.01791 + Eigenvalues --- 0.01810 0.01818 0.01839 0.01847 0.01884 + Eigenvalues --- 0.01921 0.01939 0.01968 0.01994 0.01998 + Eigenvalues --- 0.02002 0.02012 0.02016 0.02051 0.02059 + Eigenvalues --- 0.02083 0.02087 0.02096 0.02103 0.02114 + Eigenvalues --- 0.02118 0.02124 0.02136 0.02143 0.02145 + Eigenvalues --- 0.02148 0.02152 0.02156 0.02165 0.02171 + Eigenvalues --- 0.02172 0.02177 0.02184 0.02185 0.02213 + Eigenvalues --- 0.02224 0.02249 0.02255 0.02268 0.02312 + Eigenvalues --- 0.02588 0.02677 0.02736 0.02890 0.03053 + Eigenvalues --- 0.03088 0.03250 0.03496 0.03606 0.03622 + Eigenvalues --- 0.03687 0.03865 0.03958 0.04124 0.04227 + Eigenvalues --- 0.04252 0.04392 0.04584 0.04615 0.04728 + Eigenvalues --- 0.04757 0.04818 0.04847 0.04876 0.04935 + Eigenvalues --- 0.05057 0.05120 0.05154 0.05194 0.05276 + Eigenvalues --- 0.05308 0.05334 0.05362 0.05411 0.05418 + Eigenvalues --- 0.05435 0.05461 0.05472 0.05539 0.05558 + Eigenvalues --- 0.05585 0.05601 0.05629 0.05667 0.05701 + Eigenvalues --- 0.05728 0.05752 0.05797 0.05806 0.05831 + Eigenvalues --- 0.05918 0.06070 0.06208 0.06315 0.06364 + Eigenvalues --- 0.06528 0.06776 0.06882 0.06976 0.07033 + Eigenvalues --- 0.07145 0.07228 0.07518 0.07574 0.07823 + Eigenvalues --- 0.07966 0.07975 0.08048 0.08105 0.08309 + Eigenvalues --- 0.08413 0.08458 0.08604 0.08796 0.09151 + Eigenvalues --- 0.09329 0.09624 0.10025 0.10760 0.10836 + Eigenvalues --- 0.11197 0.11235 0.11462 0.11780 0.12014 + Eigenvalues --- 0.12039 0.12478 0.13118 0.13596 0.13739 + Eigenvalues --- 0.14486 0.14940 0.15048 0.15642 0.15739 + Eigenvalues --- 0.15896 0.15923 0.15965 0.15977 0.15981 + Eigenvalues --- 0.15988 0.15990 0.15991 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16005 + Eigenvalues --- 0.16006 0.16009 0.16009 0.16017 0.16020 + Eigenvalues --- 0.16035 0.16059 0.16064 0.16077 0.16152 + Eigenvalues --- 0.16200 0.16910 0.17296 0.18182 0.18403 + Eigenvalues --- 0.19233 0.19447 0.19930 0.20285 0.20731 + Eigenvalues --- 0.21186 0.21674 0.21983 0.21996 0.21999 + Eigenvalues --- 0.22007 0.22277 0.22346 0.22535 0.22662 + Eigenvalues --- 0.22690 0.22812 0.23368 0.23508 0.23578 + Eigenvalues --- 0.23767 0.23905 0.24234 0.24330 0.24506 + Eigenvalues --- 0.24597 0.24736 0.24771 0.24837 0.24921 + Eigenvalues --- 0.24996 0.25060 0.25166 0.25367 0.25587 + Eigenvalues --- 0.25767 0.26340 0.26547 0.27363 0.27580 + Eigenvalues --- 0.27819 0.28388 0.28551 0.28643 0.28674 + Eigenvalues --- 0.28845 0.29058 0.29204 0.29346 0.29445 + Eigenvalues --- 0.29500 0.29849 0.30107 0.30235 0.31054 + Eigenvalues --- 0.31146 0.31500 0.31843 0.32770 0.33130 + Eigenvalues --- 0.33521 0.33528 0.33599 0.33659 0.33701 + Eigenvalues --- 0.33761 0.33837 0.33865 0.33876 0.33883 + Eigenvalues --- 0.33897 0.33909 0.33926 0.33931 0.33941 + Eigenvalues --- 0.33949 0.33955 0.34008 0.34010 0.34013 + Eigenvalues --- 0.34021 0.34027 0.34046 0.34055 0.34097 + Eigenvalues --- 0.34108 0.34124 0.34129 0.34141 0.34155 + Eigenvalues --- 0.34175 0.34192 0.34207 0.34210 0.34247 + Eigenvalues --- 0.34266 0.34309 0.34337 0.34345 0.34391 + Eigenvalues --- 0.34474 0.34558 0.34578 0.34629 0.34671 + Eigenvalues --- 0.34759 0.34830 0.34886 0.34889 0.34896 + Eigenvalues --- 0.34901 0.34928 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35014 0.35026 0.35051 0.35054 0.35113 + Eigenvalues --- 0.35118 0.35160 0.35226 0.35324 0.35457 + Eigenvalues --- 0.35492 0.35590 0.35645 0.35844 0.35991 + Eigenvalues --- 0.36449 0.36584 0.36714 0.36757 0.37143 + Eigenvalues --- 0.37331 0.38601 0.38708 0.39152 0.39378 + Eigenvalues --- 0.39828 0.39891 0.40220 0.40339 0.40470 + Eigenvalues --- 0.40965 0.41041 0.41789 0.41871 0.41997 + Eigenvalues --- 0.42171 0.42553 0.42657 0.42748 0.42987 + Eigenvalues --- 0.43175 0.43463 0.44338 0.44802 0.45377 + Eigenvalues --- 0.45898 0.46498 0.46909 0.47038 0.47697 + Eigenvalues --- 0.47825 0.47890 0.48172 0.48410 0.49028 + Eigenvalues --- 0.49090 0.49177 0.49643 0.49838 0.52806 + Eigenvalues --- 0.53638 0.54328 0.54638 0.56063 0.59463 + Eigenvalues --- 0.65887 0.76110 0.90376 0.95315 1.03986 + Eigenvalues --- 2.35166 3.27553 5.05889 11.19657 23.27220 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 + RFO step: Lambda=-1.25014861D-04. + NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -3.95D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.5777789626D-02 NUsed= 5 OKEnD=T EnDIS=F + InvSVX: RCond= 1.26D-04 Info= 0 Equed=N FErr= 5.55D-13 BErr= 4.63D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.12291 0.20404 -0.31915 0.29510 -0.30290 + Iteration 1 RMS(Cart)= 0.00853776 RMS(Int)= 0.00001872 + Iteration 2 RMS(Cart)= 0.00005552 RMS(Int)= 0.00000976 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000976 + Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000108 + Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000118 + ITry= 1 IFail=0 DXMaxC= 5.02D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63189 0.00001 -0.00015 -0.00006 -0.00021 2.63168 + R2 2.64315 -0.00002 0.00022 -0.00012 0.00010 2.64326 + R3 2.05720 0.00000 0.00000 0.00000 0.00000 2.05720 + R4 2.64107 -0.00018 0.00033 -0.00022 0.00011 2.64119 + R5 2.05589 0.00000 0.00000 -0.00001 0.00000 2.05589 + R6 2.64663 -0.00035 -0.00019 0.00034 0.00014 2.64677 + R7 2.59180 -0.00055 -0.00023 0.00023 0.00001 2.59182 + R8 2.64282 -0.00011 0.00039 -0.00028 0.00011 2.64293 + R9 2.86281 0.00012 0.00004 -0.00015 -0.00012 2.86269 + R10 2.63171 0.00016 -0.00028 0.00018 -0.00009 2.63162 + R11 2.05062 -0.00002 0.00009 -0.00003 0.00005 2.05067 + R12 2.05690 -0.00003 0.00003 -0.00008 -0.00006 2.05684 + R13 2.71662 -0.00029 -0.00025 -0.00013 -0.00037 2.71625 + R14 2.07269 0.00001 -0.00006 0.00010 0.00004 2.07273 + R15 2.06542 0.00003 -0.00004 0.00009 0.00006 2.06548 + R16 2.87279 0.00056 -0.00031 0.00045 0.00015 2.87293 + R17 5.42828 -0.00515 -0.00079 0.00340 0.00264 5.43092 + R18 3.96842 -0.00715 0.00000 0.00000 0.00000 3.96842 + R19 5.03104 0.00388 -0.00055 -0.00117 -0.00179 5.02925 + R20 3.96843 0.02205 0.00000 0.00000 0.00000 3.96843 + R21 2.56088 0.00016 -0.00033 0.00016 -0.00017 2.56072 + R22 2.56984 -0.00052 0.00063 -0.00055 0.00008 2.56993 + R23 3.20876 -0.00009 0.00002 0.00008 0.00010 3.20886 + R24 1.91945 -0.00001 0.00006 -0.00009 -0.00003 1.91941 + R25 2.74266 -0.00057 0.00025 -0.00056 -0.00032 2.74235 + R26 1.92157 -0.00010 0.00012 -0.00003 0.00009 1.92167 + R27 2.76360 -0.00001 0.00028 -0.00020 0.00008 2.76368 + R28 2.90953 0.00005 -0.00027 0.00017 -0.00010 2.90943 + R29 2.06063 -0.00003 -0.00001 -0.00007 -0.00008 2.06055 + R30 2.91696 0.00020 0.00009 0.00002 0.00011 2.91707 + R31 2.88426 0.00001 0.00007 -0.00009 -0.00002 2.88424 + R32 2.08171 -0.00011 0.00007 -0.00021 -0.00014 2.08157 + R33 2.07427 -0.00002 0.00002 -0.00003 -0.00001 2.07425 + R34 2.88482 0.00002 0.00008 -0.00008 0.00000 2.88482 + R35 2.07334 -0.00002 0.00002 0.00001 0.00003 2.07337 + R36 2.07216 0.00003 -0.00003 -0.00004 -0.00008 2.07208 + R37 2.90843 0.00005 -0.00019 0.00034 0.00015 2.90858 + R38 2.88713 -0.00002 0.00014 -0.00010 0.00004 2.88717 + R39 2.07439 0.00001 -0.00001 0.00000 -0.00001 2.07439 + R40 2.08065 -0.00001 0.00000 -0.00001 -0.00001 2.08064 + R41 2.07438 0.00000 0.00000 0.00001 0.00001 2.07438 + R42 2.08142 0.00001 -0.00001 0.00001 0.00001 2.08142 + R43 2.05923 -0.00015 0.00013 -0.00017 -0.00004 2.05919 + R44 2.89984 -0.00016 0.00018 -0.00002 0.00016 2.90000 + R45 2.94637 0.00009 0.00018 0.00028 0.00046 2.94682 + R46 2.34982 0.00050 -0.00005 0.00004 0.00000 2.34981 + R47 2.53819 0.00041 -0.00066 0.00063 -0.00003 2.53816 + R48 2.90283 0.00016 -0.00019 0.00023 0.00004 2.90287 + R49 2.90024 -0.00011 -0.00018 0.00020 0.00002 2.90026 + R50 2.90449 -0.00006 -0.00002 -0.00014 -0.00016 2.90433 + R51 2.07423 -0.00005 0.00004 -0.00007 -0.00003 2.07420 + R52 2.07421 -0.00001 0.00004 -0.00005 -0.00001 2.07419 + R53 2.07345 0.00000 0.00001 0.00002 0.00003 2.07349 + R54 2.07356 -0.00002 -0.00027 0.00025 -0.00002 2.07354 + R55 2.06696 0.00005 -0.00001 0.00008 0.00007 2.06703 + R56 2.07478 -0.00002 0.00005 -0.00002 0.00003 2.07482 + R57 2.07431 0.00000 0.00000 0.00001 0.00001 2.07432 + R58 2.07176 0.00002 -0.00002 -0.00004 -0.00005 2.07170 + R59 2.07417 0.00001 0.00001 0.00000 0.00000 2.07418 + R60 3.50955 0.00079 0.01563 0.00076 0.01640 3.52595 + R61 2.93563 0.00001 0.00011 -0.00020 -0.00009 2.93554 + R62 2.82542 -0.00028 -0.00032 0.00006 -0.00026 2.82516 + R63 2.89704 -0.00021 0.00012 -0.00029 -0.00016 2.89688 + R64 2.89282 0.00013 -0.00032 0.00066 0.00034 2.89316 + R65 2.88442 0.00015 0.00010 0.00022 0.00032 2.88474 + R66 2.07464 0.00001 -0.00003 -0.00005 -0.00008 2.07456 + R67 2.06709 -0.00007 0.00014 -0.00006 0.00008 2.06717 + R68 2.79459 0.00009 -0.00029 0.00033 0.00005 2.79464 + R69 2.88325 0.00009 0.00020 -0.00012 0.00007 2.88332 + R70 2.07578 0.00004 -0.00005 0.00006 0.00001 2.07579 + R71 2.06773 0.00000 0.00000 0.00000 0.00000 2.06774 + R72 2.06970 -0.00002 0.00002 -0.00002 0.00001 2.06970 + R73 2.07128 -0.00001 -0.00002 -0.00002 -0.00004 2.07124 + R74 2.06342 0.00003 -0.00005 -0.00003 -0.00008 2.06334 + R75 2.07097 0.00002 -0.00001 0.00001 -0.00001 2.07096 + R76 2.07192 -0.00001 -0.00001 0.00000 -0.00001 2.07192 + R77 2.60509 -0.00003 0.00003 -0.00002 0.00001 2.60510 + R78 2.69076 0.00009 -0.00001 0.00014 0.00012 2.69088 + R79 2.68039 0.00017 -0.00013 0.00023 0.00010 2.68049 + R80 2.05361 0.00008 -0.00002 0.00004 0.00002 2.05363 + R81 2.59587 -0.00014 -0.00001 0.00000 -0.00001 2.59586 + R82 2.05358 -0.00009 0.00004 -0.00012 -0.00008 2.05350 + R83 2.70141 0.00003 -0.00006 0.00008 0.00002 2.70143 + R84 2.68564 0.00006 -0.00008 0.00007 0.00000 2.68563 + R85 2.68252 -0.00022 0.00017 -0.00020 -0.00003 2.68249 + R86 2.05858 -0.00001 -0.00003 0.00004 0.00001 2.05859 + R87 2.68093 -0.00004 -0.00009 0.00005 -0.00004 2.68089 + R88 2.61307 0.00054 -0.00005 0.00030 0.00025 2.61332 + R89 2.64981 0.00006 0.00004 0.00017 0.00021 2.65002 + R90 2.77974 0.00032 0.00001 0.00025 0.00026 2.78000 + R91 2.63803 0.00013 -0.00006 0.00007 0.00001 2.63804 + R92 2.78762 -0.00005 -0.00018 -0.00008 -0.00026 2.78737 + R93 2.59515 -0.00016 0.00008 -0.00001 0.00007 2.59522 + R94 2.82219 0.00000 0.00000 0.00010 0.00010 2.82228 + R95 2.69193 -0.00015 -0.00015 -0.00003 -0.00018 2.69175 + R96 2.76571 0.00020 -0.00013 0.00019 0.00006 2.76578 + R97 2.04737 -0.00001 0.00001 -0.00003 -0.00002 2.04735 + R98 2.06971 -0.00001 0.00002 -0.00002 0.00000 2.06970 + R99 2.07162 0.00003 -0.00006 -0.00004 -0.00009 2.07153 + R100 2.07184 -0.00004 -0.00003 -0.00001 -0.00004 2.07180 + R101 2.55239 -0.00008 0.00005 -0.00017 -0.00012 2.55227 + R102 2.30779 -0.00009 0.00007 -0.00002 0.00005 2.30784 + R103 2.72693 0.00006 0.00005 0.00004 0.00010 2.72702 + R104 2.07436 0.00000 0.00002 0.00000 0.00002 2.07438 + R105 2.07016 0.00000 -0.00013 0.00003 -0.00010 2.07005 + R106 2.85719 -0.00005 0.00008 -0.00011 -0.00003 2.85717 + R107 2.07319 0.00002 -0.00001 0.00005 0.00004 2.07323 + R108 2.07096 0.00000 0.00000 -0.00003 -0.00002 2.07094 + R109 2.07242 0.00000 -0.00001 0.00000 0.00000 2.07242 + R110 2.60949 0.00007 0.00003 0.00031 0.00034 2.60983 + R111 2.68911 -0.00008 0.00014 -0.00012 0.00002 2.68913 + R112 2.67155 -0.00024 0.00002 -0.00010 -0.00008 2.67147 + R113 2.04850 -0.00002 0.00000 0.00003 0.00003 2.04853 + R114 2.59869 0.00009 0.00001 0.00000 0.00001 2.59870 + R115 2.05556 0.00000 -0.00003 0.00004 0.00001 2.05557 + R116 2.68428 0.00003 0.00006 -0.00002 0.00004 2.68433 + R117 2.70358 0.00004 -0.00004 0.00011 0.00007 2.70365 + R118 2.68574 0.00005 0.00016 -0.00014 0.00002 2.68576 + R119 2.05818 -0.00001 0.00000 -0.00002 -0.00002 2.05816 + R120 2.59871 0.00004 -0.00007 0.00005 -0.00002 2.59869 + R121 2.05143 0.00014 -0.00008 0.00013 0.00005 2.05148 + R122 2.68418 0.00000 0.00001 -0.00001 0.00001 2.68418 + R123 2.67816 0.00005 0.00003 0.00000 0.00003 2.67819 + R124 2.05657 -0.00001 0.00001 -0.00004 -0.00003 2.05654 + R125 2.60345 0.00001 0.00002 -0.00004 -0.00002 2.60343 + R126 2.05853 0.00000 0.00000 0.00000 0.00000 2.05853 + R127 2.05733 0.00000 0.00000 -0.00001 0.00000 2.05733 + R128 2.06985 -0.00001 -0.00003 0.00000 -0.00002 2.06982 + R129 2.07292 -0.00010 0.00006 -0.00021 -0.00014 2.07277 + R130 2.65895 0.00011 0.00015 -0.00010 0.00005 2.65900 + R131 3.02356 -0.01235 0.00000 0.00000 0.00000 3.02356 + R132 1.85383 0.00046 -0.00032 -0.00010 -0.00042 1.85341 + R133 2.05882 0.00023 -0.00015 0.00034 0.00019 2.05901 + R134 2.85187 0.00322 -0.00037 0.00088 0.00050 2.85237 + R135 2.83676 0.00004 -0.00016 -0.00004 -0.00021 2.83656 + R136 2.86534 0.00307 -0.00035 -0.00015 -0.00053 2.86482 + R137 2.06795 0.00001 -0.00001 0.00004 0.00003 2.06798 + R138 2.08045 0.00003 0.00018 0.00009 0.00027 2.08072 + R139 2.06485 -0.00005 0.00001 -0.00017 -0.00015 2.06469 + R140 2.06660 -0.00014 -0.00015 -0.00025 -0.00041 2.06619 + R141 2.07119 -0.00314 0.00012 0.00003 0.00018 2.07137 + R142 2.06387 0.00004 0.00009 0.00022 0.00031 2.06418 + R143 2.60030 -0.00010 0.00002 -0.00001 0.00000 2.60030 + R144 2.05083 -0.00004 -0.00008 0.00002 -0.00005 2.05078 + R145 2.05633 0.00002 0.00001 0.00000 0.00000 2.05633 + R146 2.67560 0.00005 -0.00003 0.00004 0.00002 2.67562 + R147 2.60211 0.00004 0.00002 0.00000 0.00002 2.60213 + R148 2.05862 0.00000 0.00002 -0.00002 -0.00001 2.05862 + R149 2.05696 0.00000 0.00000 -0.00001 -0.00001 2.05695 + A1 2.09702 -0.00007 0.00006 -0.00009 -0.00002 2.09700 + A2 2.08708 0.00003 -0.00005 0.00005 -0.00001 2.08708 + A3 2.09890 0.00004 0.00000 0.00004 0.00003 2.09894 + A4 2.08642 -0.00021 0.00023 -0.00009 0.00013 2.08655 + A5 2.12347 0.00010 -0.00006 0.00005 -0.00001 2.12346 + A6 2.07321 0.00011 -0.00017 0.00004 -0.00012 2.07309 + A7 2.11242 0.00042 -0.00030 0.00020 -0.00010 2.11231 + A8 2.06615 0.00065 -0.00038 -0.00028 -0.00063 2.06552 + A9 2.10453 -0.00107 0.00069 0.00008 0.00073 2.10526 + A10 2.06854 -0.00014 0.00005 -0.00012 -0.00006 2.06848 + A11 2.11107 -0.00039 0.00089 -0.00092 -0.00008 2.11099 + A12 2.09892 0.00054 -0.00097 0.00104 0.00011 2.09903 + A13 2.11155 -0.00009 0.00024 -0.00016 0.00007 2.11162 + A14 2.06516 0.00004 0.00015 0.00001 0.00016 2.06532 + A15 2.10648 0.00005 -0.00039 0.00015 -0.00023 2.10624 + A16 2.08979 0.00010 -0.00025 0.00024 -0.00001 2.08978 + A17 2.09952 -0.00006 0.00024 -0.00016 0.00008 2.09960 + A18 2.09384 -0.00004 0.00001 -0.00008 -0.00007 2.09377 + A19 1.95797 -0.00097 0.00120 -0.00062 0.00056 1.95852 + A20 1.89022 0.00025 0.00022 0.00011 0.00034 1.89056 + A21 1.85161 -0.00008 -0.00013 0.00055 0.00043 1.85203 + A22 1.97420 -0.00031 0.00042 -0.00122 -0.00084 1.97336 + A23 1.90298 -0.00012 0.00012 -0.00058 -0.00047 1.90251 + A24 1.89320 0.00005 -0.00041 0.00101 0.00061 1.89381 + A25 1.94979 0.00021 -0.00019 0.00010 -0.00008 1.94972 + A26 0.96456 0.00124 -0.00022 -0.00011 -0.00034 0.96423 + A27 1.98537 0.00057 -0.00124 0.00158 0.00034 1.98571 + A28 2.14513 -0.00067 0.00071 -0.00158 -0.00087 2.14426 + A29 2.15261 0.00010 0.00053 0.00001 0.00054 2.15316 + A30 2.05517 0.00033 -0.00013 0.00046 0.00027 2.05544 + A31 2.18167 -0.00096 0.00085 -0.00198 -0.00120 2.18047 + A32 2.04122 0.00062 -0.00116 0.00105 -0.00018 2.04104 + A33 1.99741 0.00002 -0.00122 0.00164 0.00036 1.99777 + A34 2.19075 0.00066 0.00012 0.00076 0.00082 2.19157 + A35 1.97050 -0.00056 -0.00107 0.00061 -0.00052 1.96998 + A36 1.88283 -0.00062 0.00025 0.00001 0.00026 1.88309 + A37 1.86613 0.00018 0.00008 -0.00033 -0.00025 1.86589 + A38 1.93413 0.00054 0.00031 -0.00030 0.00002 1.93416 + A39 1.90947 0.00009 -0.00007 -0.00009 -0.00016 1.90931 + A40 1.94404 0.00006 -0.00043 0.00044 0.00000 1.94403 + A41 1.92508 -0.00026 -0.00011 0.00023 0.00012 1.92520 + A42 1.98200 0.00000 -0.00027 0.00056 0.00028 1.98228 + A43 1.89469 -0.00001 0.00002 -0.00009 -0.00007 1.89462 + A44 1.88343 0.00004 0.00010 -0.00021 -0.00011 1.88332 + A45 1.89780 0.00003 0.00014 -0.00035 -0.00021 1.89759 + A46 1.94419 -0.00006 -0.00008 0.00000 -0.00008 1.94411 + A47 1.85711 0.00000 0.00013 0.00005 0.00017 1.85728 + A48 1.94113 -0.00003 -0.00003 0.00005 0.00002 1.94114 + A49 1.90106 0.00000 0.00006 -0.00018 -0.00011 1.90095 + A50 1.96722 0.00010 -0.00053 0.00075 0.00022 1.96744 + A51 1.85363 0.00002 0.00006 -0.00014 -0.00008 1.85354 + A52 1.88690 -0.00005 0.00022 -0.00015 0.00007 1.88697 + A53 1.91036 -0.00005 0.00025 -0.00039 -0.00014 1.91022 + A54 1.92255 0.00008 0.00021 -0.00028 -0.00007 1.92247 + A55 1.91297 -0.00003 0.00004 -0.00010 -0.00006 1.91291 + A56 1.91771 -0.00002 -0.00010 0.00026 0.00016 1.91787 + A57 1.93566 0.00001 -0.00002 -0.00003 -0.00004 1.93561 + A58 1.91233 -0.00006 -0.00008 0.00016 0.00008 1.91241 + A59 1.86173 0.00001 -0.00006 -0.00001 -0.00006 1.86166 + A60 1.92355 -0.00006 0.00019 -0.00033 -0.00015 1.92340 + A61 1.91293 0.00004 0.00003 0.00012 0.00015 1.91308 + A62 1.91817 0.00001 -0.00013 0.00007 -0.00005 1.91812 + A63 1.93626 -0.00002 -0.00005 0.00000 -0.00005 1.93620 + A64 1.91047 0.00005 -0.00005 0.00009 0.00004 1.91051 + A65 1.86152 -0.00001 0.00000 0.00007 0.00007 1.86159 + A66 1.84474 -0.00021 -0.00001 -0.00123 -0.00124 1.84350 + A67 1.88157 -0.00048 -0.00053 0.00026 -0.00027 1.88131 + A68 1.95334 0.00073 0.00105 -0.00049 0.00056 1.95389 + A69 1.92302 0.00058 -0.00001 0.00051 0.00049 1.92352 + A70 1.86769 -0.00014 -0.00037 0.00104 0.00067 1.86836 + A71 1.98835 -0.00044 -0.00011 -0.00017 -0.00028 1.98808 + A72 2.07778 -0.00035 0.00186 -0.00082 0.00103 2.07881 + A73 2.07253 0.00146 -0.00086 0.00102 0.00015 2.07268 + A74 2.13271 -0.00110 -0.00106 -0.00011 -0.00118 2.13153 + A75 1.89130 0.00006 -0.00023 0.00057 0.00034 1.89164 + A76 1.96667 -0.00005 0.00065 -0.00087 -0.00022 1.96645 + A77 1.87578 0.00000 -0.00020 0.00021 0.00002 1.87580 + A78 1.90597 -0.00002 -0.00034 0.00053 0.00019 1.90616 + A79 1.90998 -0.00006 0.00024 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 18:47:11 2021, MaxMem= 4294967296 cpu: 47.3 elap: 3.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.50D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.018632 -5.581472 -2.008374 + 2 6 0 -3.338144 -4.548612 -2.886161 + 3 6 0 -2.730691 -3.299460 -2.731048 + 4 6 0 -1.794036 -3.073421 -1.714537 + 5 6 0 -1.505568 -4.116348 -0.828475 + 6 6 0 -2.112418 -5.362228 -0.965679 + 7 1 0 -3.492497 -6.554233 -2.127912 + 8 1 0 -4.062206 -4.683102 -3.686933 + 9 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Rotational constants (GHZ): 0.0373520 0.0355526 0.0301279 + Leave Link 202 at Thu Oct 7 18:47:11 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13262.0686979128 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4032854425 Hartrees. + Nuclear repulsion after empirical dispersion term = 13261.6654124704 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7232 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 599 + GePol: Fraction of low-weight points (<1% of avg) = 8.28% + GePol: Cavity surface area = 896.452 Ang**2 + GePol: Cavity volume = 1288.135 Ang**3 + Leave Link 301 at Thu Oct 7 18:47:12 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1214 1217 1218 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 18:47:20 2021, MaxMem= 4294967296 cpu: 129.6 elap: 8.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 18:47:20 2021, MaxMem= 4294967296 cpu: 6.5 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999986 0.000297 -0.000926 -0.005264 Ang= 0.61 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10184533413 + Leave Link 401 at Thu Oct 7 18:48:04 2021, MaxMem= 4294967296 cpu: 669.6 elap: 43.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 156905472. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.87D-14 for 4311. + Iteration 1 A*A^-1 deviation from orthogonality is 1.04D-14 for 4311 918. + Iteration 1 A^-1*A deviation from unit magnitude is 1.87D-14 for 4311. + Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 5934 1087. + E= -3705.21483696002 + DIIS: error= 3.42D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21483696002 IErMin= 1 ErrMin= 3.42D-04 + ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-04 BMatP= 2.84D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=2.82D-05 MaxDP=2.59D-03 OVMax= 2.98D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.81D-05 CP: 1.00D+00 + E= -3705.21537125869 Delta-E= -0.000534298677 Rises=F Damp=F + DIIS: error= 4.65D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21537125869 IErMin= 2 ErrMin= 4.65D-05 + ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 2.84D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.677D-01 0.107D+01 + Coeff: -0.677D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.36D-06 MaxDP=2.74D-04 DE=-5.34D-04 OVMax= 5.53D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.98D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21537581516 Delta-E= -0.000004556470 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21537581516 IErMin= 3 ErrMin= 3.55D-05 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-06 BMatP= 3.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-01 0.590D+00 0.453D+00 + Coeff: -0.425D-01 0.590D+00 0.453D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=2.17D-04 DE=-4.56D-06 OVMax= 4.69D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.56D-06 CP: 1.00D+00 1.07D+00 6.50D-01 + E= -3705.21537842717 Delta-E= -0.000002612003 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21537842717 IErMin= 4 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 2.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.967D-02 0.113D+00 0.252D+00 0.645D+00 + Coeff: -0.967D-02 0.113D+00 0.252D+00 0.645D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.62D-07 MaxDP=7.76D-05 DE=-2.61D-06 OVMax= 1.45D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.01D-07 CP: 1.00D+00 1.07D+00 7.22D-01 7.96D-01 + E= -3705.21537869568 Delta-E= -0.000000268512 Rises=F Damp=F + DIIS: error= 6.43D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21537869568 IErMin= 5 ErrMin= 6.43D-06 + ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 3.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.689D-03-0.412D-02 0.934D-01 0.372D+00 0.540D+00 + Coeff: -0.689D-03-0.412D-02 0.934D-01 0.372D+00 0.540D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=3.01D-05 DE=-2.69D-07 OVMax= 4.67D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.58D-07 CP: 1.00D+00 1.07D+00 7.31D-01 8.42D-01 6.47D-01 + E= -3705.21537873659 Delta-E= -0.000000040916 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21537873659 IErMin= 6 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 4.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D-03-0.157D-01 0.291D-01 0.154D+00 0.327D+00 0.505D+00 + Coeff: 0.642D-03-0.157D-01 0.291D-01 0.154D+00 0.327D+00 0.505D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.11D-08 MaxDP=9.51D-06 DE=-4.09D-08 OVMax= 1.67D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.76D-08 CP: 1.00D+00 1.07D+00 7.36D-01 8.49D-01 6.68D-01 + CP: 5.31D-01 + E= -3705.21537874206 Delta-E= -0.000000005468 Rises=F Damp=F + DIIS: error= 6.27D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21537874206 IErMin= 7 ErrMin= 6.27D-07 + ErrMax= 6.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-10 BMatP= 6.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.461D-03-0.925D-02 0.810D-02 0.552D-01 0.143D+00 0.305D+00 + Coeff-Com: 0.497D+00 + Coeff: 0.461D-03-0.925D-02 0.810D-02 0.552D-01 0.143D+00 0.305D+00 + Coeff: 0.497D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.81D-08 MaxDP=3.23D-06 DE=-5.47D-09 OVMax= 6.96D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.87D-08 CP: 1.00D+00 1.07D+00 7.37D-01 8.48D-01 6.69D-01 + CP: 5.86D-01 6.14D-01 + E= -3705.21537874335 Delta-E= -0.000000001291 Rises=F Damp=F + DIIS: error= 1.72D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21537874335 IErMin= 8 ErrMin= 1.72D-07 + ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 7.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D-03-0.304D-02 0.103D-02 0.115D-01 0.380D-01 0.103D+00 + Coeff-Com: 0.267D+00 0.582D+00 + Coeff: 0.168D-03-0.304D-02 0.103D-02 0.115D-01 0.380D-01 0.103D+00 + Coeff: 0.267D+00 0.582D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.78D-09 MaxDP=9.79D-07 DE=-1.29D-09 OVMax= 2.18D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21537874 A.U. after 8 cycles + NFock= 8 Conv=0.98D-08 -V/T= 2.0042 + KE= 3.689844650348D+03 PE=-3.518437461861D+04 EE= 1.452764917705D+04 + Leave Link 502 at Thu Oct 7 19:05:59 2021, MaxMem= 4294967296 cpu: 16781.4 elap: 1075.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 279 + Leave Link 701 at Thu Oct 7 19:06:20 2021, MaxMem= 4294967296 cpu: 328.4 elap: 20.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:06:20 2021, MaxMem= 4294967296 cpu: 0.9 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:10:17 2021, MaxMem= 4294967296 cpu: 3779.5 elap: 237.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.44450044D+00-1.68230785D-02-1.46747958D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000022376 -0.000066036 -0.000115942 + 2 6 -0.000020032 0.000184348 0.000048036 + 3 6 0.000164725 -0.000250134 0.000009797 + 4 6 -0.000311467 -0.000079194 -0.000257370 + 5 6 0.000062273 0.000118643 -0.000001746 + 6 6 0.000088552 -0.000017227 0.000160247 + 7 1 -0.000003882 0.000000436 -0.000000477 + 8 1 0.000004605 -0.000003178 -0.000003714 + 9 1 0.000070246 0.000009553 0.000014522 + 10 1 0.000018676 -0.000001686 0.000007979 + 11 8 -0.000156289 0.000044796 0.000254008 + 12 6 0.000064531 0.000044577 -0.000115697 + 13 1 0.000065042 0.000041008 0.000024135 + 14 1 0.000063227 0.000005638 -0.000011948 + 15 17 0.024747550 -0.005147937 0.006835109 + 16 6 -0.000840017 -0.000312189 0.000180093 + 17 7 0.001048297 -0.000026368 0.000313383 + 18 1 -0.000238942 -0.000038935 0.000015674 + 19 7 0.000722995 0.000760450 0.000218534 + 20 1 -0.000010543 -0.000001568 -0.000174691 + 21 6 -0.000136366 -0.000322696 -0.000351026 + 22 6 -0.000004547 -0.000020707 0.000078821 + 23 1 0.000045604 -0.000020654 -0.000030615 + 24 6 0.000027283 0.000045346 0.000036913 + 25 6 -0.000014889 0.000002184 0.000000850 + 26 1 -0.000005289 0.000075087 -0.000041977 + 27 1 -0.000016145 -0.000010999 0.000010417 + 28 6 -0.000022529 0.000009203 -0.000018538 + 29 1 0.000026601 0.000015343 -0.000013329 + 30 1 0.000019317 0.000028602 -0.000131555 + 31 1 0.000009533 0.000007628 0.000008953 + 32 1 -0.000004284 -0.000004368 0.000005339 + 33 1 -0.000000960 -0.000005139 -0.000000412 + 34 1 0.000000205 -0.000000948 0.000010838 + 35 6 -0.000161776 0.000008243 -0.000227621 + 36 1 -0.000152999 -0.000055295 0.000136726 + 37 6 0.000253731 0.000476316 0.000718542 + 38 6 -0.000033711 0.000045008 0.000060794 + 39 6 0.000062328 0.000057511 -0.000119448 + 40 1 0.000012228 0.000041203 0.000002006 + 41 1 0.000034676 -0.000006435 0.000002713 + 42 1 -0.000018286 0.000013573 0.000008122 + 43 6 0.000118880 -0.000101638 -0.000090781 + 44 1 -0.000017103 0.000052993 -0.000098362 + 45 1 0.000004324 -0.000047492 0.000000367 + 46 1 0.000005115 -0.000034864 -0.000030439 + 47 6 0.000009627 -0.000026434 -0.000021689 + 48 1 0.000000400 0.000002580 0.000004806 + 49 1 -0.000028897 -0.000014914 0.000001555 + 50 1 0.000004358 0.000006500 0.000003720 + 51 8 -0.000901174 0.000401611 -0.001039739 + 52 6 0.000097638 0.000016887 0.000196050 + 53 6 -0.000267954 -0.000039239 -0.000125917 + 54 6 -0.000032162 -0.000087908 -0.000046194 + 55 6 0.000065711 -0.000000597 -0.000065102 + 56 1 0.000028961 -0.000042677 -0.000016642 + 57 1 0.000066034 -0.000018444 -0.000066739 + 58 1 0.000040362 0.000014931 0.000013243 + 59 1 0.000039276 -0.000012061 -0.000014900 + 60 1 -0.000024843 -0.000015425 0.000013306 + 61 1 0.000010903 -0.000003027 -0.000000218 + 62 7 0.000700162 0.000050246 -0.000323257 + 63 6 -0.000099006 0.000026825 -0.000047768 + 64 1 -0.000012785 0.000000091 0.000018009 + 65 1 -0.000006846 -0.000013851 -0.000008735 + 66 1 -0.000019746 0.000010991 -0.000005553 + 67 6 -0.000093010 0.000136763 -0.000013206 + 68 6 0.000049219 0.000014522 0.000021371 + 69 6 -0.000010725 -0.000044030 -0.000070368 + 70 6 -0.000041681 0.000022089 -0.000030646 + 71 1 0.000055192 0.000001383 -0.000024675 + 72 6 0.000026197 -0.000055196 -0.000027678 + 73 1 -0.000075679 -0.000043937 0.000007326 + 74 6 0.000013500 0.000116207 0.000027130 + 75 1 0.000023142 -0.000023321 -0.000024914 + 76 7 0.000146257 0.000126347 -0.000104966 + 77 6 -0.000123345 -0.000083651 -0.000082279 + 78 6 -0.000067261 0.000001023 0.000128355 + 79 6 0.000104381 -0.000013940 0.000147559 + 80 6 0.000120011 0.000063623 -0.000072492 + 81 1 0.000000028 -0.000031955 -0.000001492 + 82 6 -0.000055648 -0.000016588 -0.000018499 + 83 1 -0.000031043 -0.000023815 0.000016269 + 84 1 -0.000040657 0.000031996 0.000094317 + 85 1 -0.000016045 0.000014972 0.000033696 + 86 6 -0.000142847 -0.000028330 -0.000070621 + 87 8 -0.000057293 0.000065752 -0.000112331 + 88 6 0.000113269 -0.000119297 0.000040293 + 89 1 -0.000032052 -0.000004949 0.000062539 + 90 1 -0.000017226 0.000035060 -0.000035467 + 91 6 0.000030187 0.000004811 -0.000032485 + 92 1 -0.000016289 -0.000016379 0.000007268 + 93 1 -0.000006774 0.000003652 -0.000008823 + 94 1 -0.000003014 0.000003164 0.000001135 + 95 8 0.000015075 -0.000068240 0.000084290 + 96 6 0.000003778 0.000132977 0.000097857 + 97 6 0.000037064 -0.000051372 0.000087181 + 98 6 0.000079827 -0.000068946 -0.000019002 + 99 6 -0.000004524 0.000041800 -0.000123720 + 100 1 -0.000028116 -0.000023279 -0.000005105 + 101 6 0.000154747 0.000013872 0.000071410 + 102 1 0.000014575 -0.000003507 0.000018900 + 103 6 -0.000085805 0.000002019 -0.000082265 + 104 6 -0.000045428 0.000053471 0.000079274 + 105 1 -0.000016770 0.000007833 -0.000013099 + 106 6 -0.000030125 -0.000040602 -0.000023526 + 107 1 -0.000039162 -0.000054124 -0.000112712 + 108 6 0.000035076 0.000006640 0.000007132 + 109 6 -0.000024165 -0.000007679 0.000001146 + 110 1 -0.000007679 0.000012333 0.000007944 + 111 1 -0.000014886 -0.000015998 -0.000007932 + 112 1 0.000010492 0.000010087 0.000009112 + 113 6 -0.000028449 -0.000080053 -0.000069070 + 114 1 0.000041538 -0.000023362 -0.000010967 + 115 16 0.000090111 0.000011225 0.000011716 + 116 6 0.005013807 0.009976585 0.006593208 + 117 1 0.000113246 -0.000141002 -0.000012180 + 118 8 -0.000985595 0.001007235 -0.000506451 + 119 6 -0.004726656 -0.010137467 -0.006624213 + 120 1 -0.000041434 -0.000143315 -0.000222496 + 121 6 0.003065205 0.015003894 0.002254832 + 122 6 0.000092593 -0.000149857 -0.000021098 + 123 1 -0.000031683 0.000004968 -0.000006040 + 124 1 0.000066225 0.000013597 0.000101159 + 125 1 -0.000032100 0.000054023 -0.000007520 + 126 6 0.000127849 0.000498518 0.000644411 + 127 1 -0.000096018 -0.000208349 -0.000406774 + 128 1 -0.028340531 -0.010344677 -0.008899788 + 129 1 -0.000132923 -0.000054112 0.000004782 + 130 1 0.000807302 -0.001181885 0.001254275 + 131 6 0.000012590 -0.000038391 0.000094055 + 132 6 -0.000064553 0.000075682 0.000078309 + 133 1 -0.000057074 0.000028101 0.000038426 + 134 1 -0.000030729 0.000022311 -0.000006242 + 135 6 -0.000003260 -0.000046764 -0.000031871 + 136 6 0.000033704 -0.000009784 0.000001945 + 137 1 -0.000005783 0.000007953 0.000007446 + 138 1 -0.000010275 0.000003578 0.000011481 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028340531 RMS 0.002340153 + Leave Link 716 at Thu Oct 7 19:10:17 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022149410 RMS 0.001132038 + Search for a local minimum. + Step number 43 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .31840D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 35 38 39 + 40 41 42 43 + DE= -3.72D-05 DEPred=-4.48D-05 R= 8.30D-01 + TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 4.0000D-01 1.8796D-01 + Trust test= 8.30D-01 RLast= 6.27D-02 DXMaxT set to 2.38D-01 + ITU= 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 + ITU= -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 + ITU= 0 -1 0 + Eigenvalues --- 0.00193 0.00234 0.00262 0.00273 0.00279 + Eigenvalues --- 0.00293 0.00344 0.00448 0.00480 0.00506 + Eigenvalues --- 0.00569 0.00606 0.00664 0.00687 0.00784 + Eigenvalues --- 0.00855 0.00883 0.00983 0.01080 0.01171 + Eigenvalues --- 0.01280 0.01324 0.01373 0.01400 0.01421 + Eigenvalues --- 0.01452 0.01495 0.01533 0.01649 0.01690 + Eigenvalues --- 0.01716 0.01772 0.01788 0.01789 0.01797 + Eigenvalues --- 0.01809 0.01820 0.01845 0.01850 0.01874 + Eigenvalues --- 0.01930 0.01933 0.01966 0.01996 0.02000 + Eigenvalues --- 0.02004 0.02013 0.02017 0.02052 0.02062 + Eigenvalues --- 0.02080 0.02087 0.02096 0.02104 0.02117 + Eigenvalues --- 0.02123 0.02125 0.02136 0.02142 0.02148 + Eigenvalues --- 0.02149 0.02154 0.02159 0.02165 0.02171 + Eigenvalues --- 0.02174 0.02177 0.02183 0.02197 0.02220 + Eigenvalues --- 0.02233 0.02249 0.02264 0.02277 0.02362 + Eigenvalues --- 0.02590 0.02680 0.02846 0.02913 0.03025 + Eigenvalues --- 0.03085 0.03253 0.03527 0.03604 0.03623 + Eigenvalues --- 0.03698 0.03915 0.04023 0.04125 0.04239 + Eigenvalues --- 0.04276 0.04394 0.04586 0.04613 0.04734 + Eigenvalues --- 0.04774 0.04825 0.04849 0.04886 0.05002 + Eigenvalues --- 0.05039 0.05118 0.05145 0.05173 0.05282 + Eigenvalues --- 0.05300 0.05333 0.05361 0.05391 0.05420 + Eigenvalues --- 0.05436 0.05461 0.05494 0.05539 0.05562 + Eigenvalues --- 0.05593 0.05601 0.05638 0.05669 0.05706 + Eigenvalues --- 0.05747 0.05775 0.05798 0.05806 0.05878 + Eigenvalues --- 0.05928 0.06070 0.06138 0.06325 0.06387 + Eigenvalues --- 0.06536 0.06771 0.06884 0.06982 0.07033 + Eigenvalues --- 0.07123 0.07203 0.07516 0.07575 0.07821 + Eigenvalues --- 0.07921 0.07966 0.07976 0.08207 0.08326 + Eigenvalues --- 0.08420 0.08460 0.08621 0.08793 0.09266 + Eigenvalues --- 0.09438 0.09641 0.10008 0.10691 0.10878 + Eigenvalues --- 0.11175 0.11236 0.11441 0.11772 0.11959 + Eigenvalues --- 0.12013 0.12462 0.13092 0.13593 0.13738 + Eigenvalues --- 0.14477 0.14943 0.15144 0.15677 0.15766 + Eigenvalues --- 0.15900 0.15931 0.15959 0.15979 0.15980 + Eigenvalues --- 0.15988 0.15990 0.15993 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16005 + Eigenvalues --- 0.16006 0.16009 0.16011 0.16018 0.16030 + Eigenvalues --- 0.16034 0.16054 0.16062 0.16082 0.16128 + Eigenvalues --- 0.16433 0.17171 0.17436 0.18356 0.18584 + Eigenvalues --- 0.19237 0.19520 0.19928 0.20348 0.21038 + Eigenvalues --- 0.21267 0.21645 0.21987 0.21998 0.21999 + Eigenvalues --- 0.22007 0.22282 0.22351 0.22633 0.22676 + Eigenvalues --- 0.22712 0.23054 0.23315 0.23504 0.23564 + Eigenvalues --- 0.23767 0.23913 0.24274 0.24335 0.24519 + Eigenvalues --- 0.24609 0.24735 0.24773 0.24847 0.24936 + Eigenvalues --- 0.24989 0.25074 0.25177 0.25507 0.25705 + Eigenvalues --- 0.25800 0.26406 0.26514 0.27280 0.27505 + Eigenvalues --- 0.27795 0.28486 0.28549 0.28610 0.28675 + Eigenvalues --- 0.28841 0.29058 0.29214 0.29347 0.29444 + Eigenvalues --- 0.29538 0.29803 0.29970 0.30450 0.31014 + Eigenvalues --- 0.31157 0.31526 0.31867 0.32808 0.33137 + Eigenvalues --- 0.33521 0.33528 0.33598 0.33671 0.33699 + Eigenvalues --- 0.33759 0.33839 0.33866 0.33876 0.33883 + Eigenvalues --- 0.33896 0.33909 0.33926 0.33931 0.33940 + Eigenvalues --- 0.33949 0.33956 0.34008 0.34010 0.34012 + Eigenvalues --- 0.34019 0.34024 0.34055 0.34088 0.34104 + Eigenvalues --- 0.34108 0.34128 0.34134 0.34141 0.34156 + Eigenvalues --- 0.34168 0.34205 0.34209 0.34218 0.34253 + Eigenvalues --- 0.34272 0.34323 0.34332 0.34345 0.34389 + Eigenvalues --- 0.34477 0.34558 0.34578 0.34626 0.34688 + Eigenvalues --- 0.34775 0.34833 0.34887 0.34888 0.34896 + Eigenvalues --- 0.34901 0.34928 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35027 0.35051 0.35060 0.35118 + Eigenvalues --- 0.35119 0.35159 0.35222 0.35316 0.35429 + Eigenvalues --- 0.35480 0.35590 0.35657 0.35829 0.36028 + Eigenvalues --- 0.36483 0.36616 0.36717 0.36751 0.37183 + Eigenvalues --- 0.37322 0.38658 0.38888 0.39158 0.39398 + Eigenvalues --- 0.39842 0.39892 0.40187 0.40334 0.40517 + Eigenvalues --- 0.40949 0.40998 0.41815 0.41876 0.41997 + Eigenvalues --- 0.42167 0.42546 0.42665 0.42747 0.42997 + Eigenvalues --- 0.43182 0.43599 0.44283 0.44779 0.45383 + Eigenvalues --- 0.45800 0.46529 0.46910 0.47077 0.47743 + Eigenvalues --- 0.47821 0.47884 0.48153 0.48410 0.49027 + Eigenvalues --- 0.49089 0.49177 0.49637 0.49819 0.52894 + Eigenvalues --- 0.53427 0.54480 0.54511 0.56163 0.59541 + Eigenvalues --- 0.69141 0.76037 0.91959 0.95330 1.00320 + Eigenvalues --- 2.32368 3.50632 5.24517 10.93351 23.00794 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 + RFO step: Lambda=-9.15407740D-05. + NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -3.72D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.4422523676D-02 NUsed= 6 OKEnD=T EnDIS=F + InvSVX: RCond= 6.78D-05 Info= 0 Equed=N FErr= 2.10D-13 BErr= 7.57D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.90104 -0.40948 -0.21384 -0.31386 -0.05467 + RFO-DIIS coefs: 0.09081 + Iteration 1 RMS(Cart)= 0.00685598 RMS(Int)= 0.00002628 + Iteration 2 RMS(Cart)= 0.00013894 RMS(Int)= 0.00000596 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000596 + Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000046 + ITry= 1 IFail=0 DXMaxC= 6.28D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63168 0.00009 -0.00021 0.00005 -0.00016 2.63152 + R2 2.64326 -0.00008 0.00027 -0.00024 0.00003 2.64328 + R3 2.05720 0.00000 0.00001 -0.00001 0.00000 2.05720 + R4 2.64119 -0.00016 0.00020 -0.00016 0.00004 2.64123 + R5 2.05589 0.00000 -0.00001 0.00001 0.00000 2.05588 + R6 2.64677 -0.00038 0.00000 0.00020 0.00020 2.64697 + R7 2.59182 -0.00056 0.00023 -0.00008 0.00015 2.59197 + R8 2.64293 -0.00009 0.00030 -0.00036 -0.00005 2.64287 + R9 2.86269 0.00019 -0.00056 0.00031 -0.00025 2.86244 + R10 2.63162 0.00015 -0.00023 0.00019 -0.00004 2.63158 + R11 2.05067 -0.00005 0.00020 -0.00024 -0.00005 2.05062 + R12 2.05684 0.00000 -0.00006 0.00000 -0.00006 2.05678 + R13 2.71625 -0.00021 -0.00060 0.00029 -0.00031 2.71594 + R14 2.07273 0.00003 0.00008 0.00008 0.00016 2.07289 + R15 2.06548 0.00001 0.00005 0.00003 0.00008 2.06556 + R16 2.87293 0.00048 0.00004 -0.00004 0.00000 2.87293 + R17 5.43092 -0.00519 0.00386 0.00071 0.00458 5.43550 + R18 3.96842 -0.00717 0.00000 0.00000 0.00000 3.96843 + R19 5.02925 0.00393 -0.00180 -0.00271 -0.00454 5.02470 + R20 3.96843 0.02215 0.00000 0.00000 0.00000 3.96843 + R21 2.56072 0.00026 -0.00021 0.00035 0.00014 2.56086 + R22 2.56993 -0.00080 0.00038 -0.00086 -0.00049 2.56944 + R23 3.20886 -0.00001 0.00040 -0.00002 0.00038 3.20924 + R24 1.91941 0.00003 -0.00013 0.00004 -0.00009 1.91932 + R25 2.74235 -0.00052 0.00030 -0.00061 -0.00031 2.74203 + R26 1.92167 -0.00016 0.00015 -0.00016 -0.00001 1.92166 + R27 2.76368 -0.00011 0.00035 -0.00040 -0.00005 2.76362 + R28 2.90943 0.00007 -0.00041 0.00030 -0.00011 2.90933 + R29 2.06055 0.00001 0.00000 -0.00013 -0.00013 2.06042 + R30 2.91707 0.00005 0.00056 -0.00014 0.00042 2.91749 + R31 2.88424 0.00001 -0.00008 0.00012 0.00004 2.88428 + R32 2.08157 -0.00008 -0.00011 -0.00004 -0.00015 2.08143 + R33 2.07425 -0.00002 -0.00002 -0.00002 -0.00003 2.07422 + R34 2.88482 0.00000 -0.00009 0.00010 0.00001 2.88483 + R35 2.07337 -0.00003 0.00010 -0.00011 0.00000 2.07337 + R36 2.07208 0.00011 -0.00009 0.00015 0.00006 2.07214 + R37 2.90858 -0.00002 0.00001 0.00007 0.00007 2.90866 + R38 2.88717 -0.00006 -0.00007 0.00013 0.00006 2.88723 + R39 2.07439 0.00001 -0.00004 0.00005 0.00001 2.07440 + R40 2.08064 -0.00001 -0.00001 -0.00002 -0.00003 2.08061 + R41 2.07438 0.00000 -0.00001 0.00001 0.00000 2.07438 + R42 2.08142 0.00001 0.00000 0.00001 0.00002 2.08144 + R43 2.05919 -0.00013 0.00007 -0.00019 -0.00013 2.05906 + R44 2.90000 -0.00012 0.00001 -0.00011 -0.00010 2.89990 + R45 2.94682 -0.00002 0.00047 0.00013 0.00060 2.94742 + R46 2.34981 0.00052 -0.00026 0.00019 -0.00007 2.34974 + R47 2.53816 0.00047 -0.00051 0.00084 0.00033 2.53849 + R48 2.90287 0.00012 -0.00005 0.00017 0.00012 2.90299 + R49 2.90026 -0.00011 -0.00021 0.00034 0.00013 2.90039 + R50 2.90433 -0.00003 -0.00026 0.00001 -0.00025 2.90408 + R51 2.07420 -0.00004 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-2.73229 0.00084 0.00137 -0.00219 -0.00082 -2.73311 + D366 2.06653 0.00009 0.00301 -0.00339 -0.00039 2.06615 + D367 -2.19933 -0.00059 0.00206 -0.00289 -0.00083 -2.20016 + D368 2.10330 0.00028 0.00069 -0.00292 -0.00222 2.10107 + D369 -0.69327 0.00106 0.00078 -0.00165 -0.00087 -0.69414 + D370 -2.17764 0.00032 0.00242 -0.00286 -0.00043 -2.17807 + D371 -0.16032 -0.00036 0.00148 -0.00235 -0.00087 -0.16119 + D372 -2.18078 0.00000 0.00078 -0.00363 -0.00285 -2.18363 + D373 1.30583 0.00078 0.00087 -0.00237 -0.00149 1.30434 + D374 -0.17853 0.00003 0.00252 -0.00357 -0.00105 -0.17959 + D375 1.83878 -0.00065 0.00157 -0.00306 -0.00149 1.83729 + D376 -0.72656 -0.00038 0.00032 0.00083 0.00116 -0.72540 + D377 3.07557 0.00153 0.00133 0.00019 0.00151 3.07708 + D378 1.49475 0.00090 0.00154 -0.00024 0.00131 1.49606 + D379 -0.98630 0.00282 0.00254 -0.00088 0.00166 -0.98464 + D380 -2.82628 -0.00009 0.00089 -0.00049 0.00040 -2.82588 + D381 0.97585 0.00183 0.00189 -0.00113 0.00075 0.97660 + D382 1.03392 0.00148 -0.01017 0.00418 -0.00599 1.02792 + D383 3.08674 0.00152 -0.01389 0.00573 -0.00816 3.07858 + D384 -1.13203 0.00153 -0.01256 0.00552 -0.00705 -1.13908 + D385 3.05632 0.00010 -0.00776 0.00430 -0.00346 3.05286 + D386 -1.17404 0.00014 -0.01149 0.00585 -0.00563 -1.17967 + D387 0.89037 0.00015 -0.01015 0.00564 -0.00451 0.88586 + D388 -0.73433 -0.00159 -0.00879 0.00524 -0.00354 -0.73787 + D389 1.31849 -0.00156 -0.01251 0.00680 -0.00571 1.31278 + D390 -2.90028 -0.00154 -0.01118 0.00658 -0.00459 -2.90487 + D391 2.06156 -0.00142 -0.01609 -0.00143 -0.01750 2.04407 + D392 -2.15070 -0.00240 -0.01004 -0.00263 -0.01266 -2.16336 + D393 -0.10916 -0.00113 -0.01460 -0.00144 -0.01604 -0.12520 + D394 -0.43803 -0.00007 -0.01621 -0.00138 -0.01757 -0.45560 + D395 1.63289 -0.00105 -0.01016 -0.00258 -0.01273 1.62016 + D396 -2.60876 0.00022 -0.01471 -0.00140 -0.01611 -2.62487 + D397 3.13218 -0.00001 -0.00004 -0.00017 -0.00022 3.13196 + D398 -0.01038 -0.00003 -0.00054 0.00007 -0.00048 -0.01086 + D399 -0.01757 0.00002 -0.00168 0.00056 -0.00112 -0.01869 + D400 3.12306 0.00001 -0.00218 0.00080 -0.00138 3.12168 + D401 -0.01515 0.00004 -0.00007 0.00039 0.00033 -0.01483 + D402 3.13652 0.00000 0.00046 -0.00041 0.00004 3.13656 + D403 3.12548 0.00002 -0.00056 0.00063 0.00006 3.12555 + D404 -0.00603 -0.00001 -0.00004 -0.00018 -0.00022 -0.00625 + D405 0.01826 0.00000 0.00046 -0.00020 0.00026 0.01852 + D406 -3.13345 0.00003 -0.00007 0.00061 0.00054 -3.13291 + D407 -3.12499 -0.00006 0.00077 -0.00083 -0.00006 -3.12505 + D408 0.00649 -0.00002 0.00025 -0.00002 0.00023 0.00671 + Item Value Threshold Converged? + Maximum Force 0.005308 0.000450 NO + RMS Force 0.000318 0.000300 NO + Maximum Displacement 0.062796 0.001800 NO + RMS Displacement 0.006862 0.001200 NO + Predicted change in Energy=-4.158219D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 19:11:09 2021, MaxMem= 4294967296 cpu: 757.4 elap: 51.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.33D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.915421 -5.640487 -2.001573 + 2 6 0 -3.251472 -4.615033 -2.881732 + 3 6 0 -2.665419 -3.355411 -2.728760 + 4 6 0 -1.733900 -3.111247 -1.711577 + 5 6 0 -1.428959 -4.147279 -0.822990 + 6 6 0 -2.014238 -5.403616 -0.958353 + 7 1 0 -3.372439 -6.621450 -2.119670 + 8 1 0 -3.972179 -4.763435 -3.683070 + 9 1 0 -0.723989 -3.948508 -0.022339 + 10 1 0 -1.763789 -6.198221 -0.258002 + 11 8 0 -3.037443 -2.355795 -3.591128 + 12 6 0 -3.084566 -1.071794 -2.947154 + 13 1 0 -3.786647 -1.132744 -2.106547 + 14 1 0 -3.479471 -0.373714 -3.689776 + 15 17 0 -1.572545 1.914299 -3.762658 + 16 6 0 -1.135029 3.132079 0.297558 + 17 7 0 -2.242813 2.495414 -0.153998 + 18 1 0 -2.212285 2.099851 -1.088965 + 19 7 0 -0.080915 3.072073 -0.559178 + 20 1 0 -0.278239 2.600528 -1.438262 + 21 6 0 0.980919 4.070949 -0.675393 + 22 6 0 0.720592 4.891769 -1.951597 + 23 1 0 0.900178 4.721385 0.195945 + 24 6 0 3.492939 4.353978 -1.149188 + 25 6 0 1.850874 5.857225 -2.297916 + 26 1 0 0.579931 4.195613 -2.793476 + 27 1 0 -0.232555 5.420887 -1.823789 + 28 6 0 3.167626 5.096010 -2.443032 + 29 1 0 4.418082 3.772270 -1.246792 + 30 1 0 3.675270 5.087460 -0.354748 + 31 1 0 1.605305 6.394879 -3.222915 + 32 1 0 1.949509 6.617462 -1.507638 + 33 1 0 3.989965 5.778809 -2.693079 + 34 1 0 3.087551 4.379696 -3.275905 + 35 6 0 -3.409768 2.188381 0.651861 + 36 1 0 -3.366923 2.870751 1.500262 + 37 6 0 -3.278894 0.736167 1.130211 + 38 6 0 -4.738620 2.484531 -0.109143 + 39 6 0 -5.915003 2.160417 0.824120 + 40 1 0 -5.937912 1.097691 1.097615 + 41 1 0 -5.868493 2.753229 1.746707 + 42 1 0 -6.863760 2.394910 0.325262 + 43 6 0 -4.875591 1.664679 -1.399397 + 44 1 0 -4.061798 1.865223 -2.107630 + 45 1 0 -4.892106 0.590823 -1.191656 + 46 1 0 -5.812449 1.933068 -1.905128 + 47 6 0 -4.752436 3.983615 -0.447109 + 48 1 0 -4.662056 4.595683 0.459593 + 49 1 0 -3.924913 4.248075 -1.115746 + 50 1 0 -5.692726 4.248242 -0.947703 + 51 8 0 -3.009724 -0.151264 0.301882 + 52 6 0 -3.313037 -0.928692 2.952968 + 53 6 0 -3.658817 1.458208 3.513351 + 54 6 0 -3.657744 -0.741396 4.456033 + 55 6 0 -3.274098 0.699210 4.781014 + 56 1 0 -4.714256 1.759224 3.536526 + 57 1 0 -3.039981 2.345356 3.349958 + 58 1 0 -4.739140 -0.880257 4.590156 + 59 1 0 -3.143351 -1.485039 5.072214 + 60 1 0 -3.793970 1.089823 5.662295 + 61 1 0 -2.197142 0.785380 4.965320 + 62 7 0 -3.442348 0.468107 2.436318 + 63 6 0 -4.333986 -1.859918 2.289751 + 64 1 0 -4.061504 -2.091470 1.258122 + 65 1 0 -4.416742 -2.792259 2.859758 + 66 1 0 -5.318155 -1.376787 2.298727 + 67 6 0 -1.865507 -1.403558 2.799280 + 68 6 0 -1.568262 -2.741337 2.649220 + 69 6 0 -0.791055 -0.473068 2.885428 + 70 6 0 -0.228735 -3.206409 2.608731 + 71 1 0 -2.360728 -3.478751 2.552841 + 72 6 0 0.517387 -0.890968 2.874930 + 73 1 0 -0.998470 0.591961 2.943686 + 74 6 0 0.840036 -2.267571 2.749584 + 75 1 0 1.321102 -0.159074 2.945376 + 76 7 0 2.747648 2.732878 0.543520 + 77 6 0 3.242809 1.442488 0.597370 + 78 6 0 2.900887 3.342851 1.796970 + 79 6 0 3.704106 1.223874 1.896682 + 80 6 0 3.467709 2.416839 2.638032 + 81 1 0 3.724967 2.577907 3.678052 + 82 6 0 2.512002 4.742616 2.143443 + 83 1 0 2.880430 4.956733 3.152377 + 84 1 0 2.945805 5.490875 1.469945 + 85 1 0 1.423437 4.872618 2.150547 + 86 6 0 4.437568 0.074772 2.429834 + 87 8 0 4.888450 -0.753544 1.463146 + 88 6 0 5.628894 -1.927369 1.859130 + 89 1 0 6.639097 -1.615266 2.154276 + 90 1 0 5.153344 -2.377994 2.736951 + 91 6 0 5.642438 -2.859658 0.668939 + 92 1 0 6.215123 -3.764121 0.909140 + 93 1 0 4.622803 -3.150425 0.392207 + 94 1 0 6.103894 -2.375017 -0.199906 + 95 8 0 4.644263 -0.119449 3.617727 + 96 6 0 3.228621 0.469382 -0.510730 + 97 6 0 2.553593 -0.722114 -0.330194 + 98 6 0 4.003875 0.650035 -1.690274 + 99 6 0 2.652654 -1.777573 -1.265143 + 100 1 0 1.941034 -0.871988 0.551515 + 101 6 0 4.089394 -0.343559 -2.637195 + 102 1 0 4.561807 1.573613 -1.827891 + 103 6 0 2.011058 -3.025966 -1.046815 + 104 6 0 3.425218 -1.586688 -2.454198 + 105 1 0 4.688678 -0.193096 -3.534081 + 106 6 0 2.106252 -4.033626 -1.977743 + 107 1 0 1.439931 -3.159746 -0.133241 + 108 6 0 3.497852 -2.644482 -3.399359 + 109 6 0 2.849329 -3.837852 -3.168618 + 110 1 0 1.599539 -4.981298 -1.806212 + 111 1 0 4.077920 -2.498771 -4.309816 + 112 1 0 2.910968 -4.640588 -3.901463 + 113 6 0 2.369163 3.396535 -0.713810 + 114 1 0 2.302296 2.594549 -1.456842 + 115 16 0 -1.074120 3.918077 1.801741 + 116 6 0 -0.970422 -1.804302 -1.652961 + 117 1 0 -0.016641 -1.985621 -2.163194 + 118 8 0 -0.605363 -1.426864 -0.347346 + 119 6 0 -1.732238 -0.622883 -2.417085 + 120 1 0 -1.926681 0.108703 -1.633434 + 121 6 0 -0.795067 -0.007718 -3.428917 + 122 6 0 -0.712916 -0.650821 -4.782614 + 123 1 0 -0.074885 -0.070185 -5.455976 + 124 1 0 -0.245649 -1.637684 -4.639749 + 125 1 0 -1.692368 -0.809013 -5.239919 + 126 6 0 0.521815 0.522872 -2.897989 + 127 1 0 1.386007 -0.002986 -3.312310 + 128 1 0 0.435352 1.551849 -3.265670 + 129 1 0 0.569012 0.499787 -1.806771 + 130 1 0 -1.406253 -1.114411 0.124159 + 131 6 0 2.177710 -2.739850 2.740177 + 132 6 0 2.451637 -4.076253 2.560306 + 133 1 0 2.980852 -2.024815 2.886414 + 134 1 0 3.481934 -4.426046 2.545903 + 135 6 0 0.085868 -4.580642 2.429063 + 136 6 0 1.395522 -5.004611 2.394383 + 137 1 0 -0.728097 -5.295899 2.316952 + 138 1 0 1.623435 -6.058862 2.248064 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373065 0.0355506 0.0301070 + Leave Link 202 at Thu Oct 7 19:11:09 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13258.2329298783 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4030257613 Hartrees. + Nuclear repulsion after empirical dispersion term = 13257.8299041170 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7252 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.29D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 636 + GePol: Fraction of low-weight points (<1% of avg) = 8.77% + GePol: Cavity surface area = 897.464 Ang**2 + GePol: Cavity volume = 1289.227 Ang**3 + Leave Link 301 at Thu Oct 7 19:11:09 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1221 1211 1211 1215 1221 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:11:17 2021, MaxMem= 4294967296 cpu: 122.8 elap: 7.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:11:17 2021, MaxMem= 4294967296 cpu: 6.1 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999966 0.001288 0.001414 -0.008060 Ang= 0.95 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10196265487 + Leave Link 401 at Thu Oct 7 19:11:33 2021, MaxMem= 4294967296 cpu: 248.5 elap: 15.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157774512. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.54D-14 for 905. + Iteration 1 A*A^-1 deviation from orthogonality is 8.93D-15 for 4304 910. + Iteration 1 A^-1*A deviation from unit magnitude is 3.54D-14 for 905. + Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 5940 1095. + E= -3705.21486710118 + DIIS: error= 5.90D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21486710118 IErMin= 1 ErrMin= 5.90D-04 + ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-04 BMatP= 3.06D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.513 Goal= None Shift= 0.000 + RMSDP=3.00D-05 MaxDP=4.15D-03 OVMax= 4.50D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.00D-05 CP: 1.00D+00 + E= -3705.21540228137 Delta-E= -0.000535180196 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21540228137 IErMin= 2 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 3.06D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.658D-01 0.107D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.658D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.63D-06 MaxDP=3.96D-04 DE=-5.35D-04 OVMax= 5.95D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.31D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21540590537 Delta-E= -0.000003623994 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21540590537 IErMin= 3 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 4.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D-01 0.578D+00 0.463D+00 + Coeff: -0.410D-01 0.578D+00 0.463D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=4.14D-04 DE=-3.62D-06 OVMax= 6.07D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.73D-06 CP: 1.00D+00 1.07D+00 6.05D-01 + E= -3705.21540906247 Delta-E= -0.000003157103 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21540906247 IErMin= 4 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-07 BMatP= 3.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.127D-01 0.166D+00 0.298D+00 0.548D+00 + Coeff: -0.127D-01 0.166D+00 0.298D+00 0.548D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.56D-07 MaxDP=1.68D-04 DE=-3.16D-06 OVMax= 2.76D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.28D-07 CP: 1.00D+00 1.07D+00 6.67D-01 7.06D-01 + E= -3705.21540962318 Delta-E= -0.000000560711 Rises=F Damp=F + DIIS: error= 4.84D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21540962318 IErMin= 5 ErrMin= 4.84D-06 + ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 7.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.311D-02 0.347D-01 0.127D+00 0.322D+00 0.519D+00 + Coeff: -0.311D-02 0.347D-01 0.127D+00 0.322D+00 0.519D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=5.30D-05 DE=-5.61D-07 OVMax= 8.31D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.95D-07 CP: 1.00D+00 1.07D+00 6.87D-01 7.41D-01 6.65D-01 + E= -3705.21540968146 Delta-E= -0.000000058273 Rises=F Damp=F + DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21540968146 IErMin= 6 ErrMin= 1.42D-06 + ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 6.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-03-0.767D-02 0.292D-01 0.106D+00 0.301D+00 0.571D+00 + Coeff: 0.145D-03-0.767D-02 0.292D-01 0.106D+00 0.301D+00 0.571D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=1.21D-05 DE=-5.83D-08 OVMax= 2.43D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.28D-08 CP: 1.00D+00 1.07D+00 6.92D-01 7.58D-01 6.94D-01 + CP: 6.00D-01 + E= -3705.21540968767 Delta-E= -0.000000006210 Rises=F Damp=F + DIIS: error= 4.85D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21540968767 IErMin= 7 ErrMin= 4.85D-07 + ErrMax= 4.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 8.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D-03-0.851D-02 0.462D-02 0.305D-01 0.127D+00 0.338D+00 + Coeff-Com: 0.508D+00 + Coeff: 0.407D-03-0.851D-02 0.462D-02 0.305D-01 0.127D+00 0.338D+00 + Coeff: 0.508D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.59D-08 MaxDP=3.25D-06 DE=-6.21D-09 OVMax= 9.61D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.31D-08 CP: 1.00D+00 1.07D+00 6.93D-01 7.58D-01 7.03D-01 + CP: 6.55D-01 6.22D-01 + E= -3705.21540968922 Delta-E= -0.000000001553 Rises=F Damp=F + DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21540968922 IErMin= 8 ErrMin= 1.34D-07 + ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 1.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-03-0.353D-02-0.374D-03 0.503D-02 0.348D-01 0.113D+00 + Coeff-Com: 0.263D+00 0.587D+00 + Coeff: 0.191D-03-0.353D-02-0.374D-03 0.503D-02 0.348D-01 0.113D+00 + Coeff: 0.263D+00 0.587D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.12D-08 MaxDP=9.53D-07 DE=-1.55D-09 OVMax= 1.88D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 8.27D-09 CP: 1.00D+00 1.07D+00 6.93D-01 7.59D-01 7.07D-01 + CP: 6.59D-01 6.77D-01 7.51D-01 + E= -3705.21540968896 Delta-E= 0.000000000258 Rises=F Damp=F + DIIS: error= 4.18D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -3705.21540968922 IErMin= 9 ErrMin= 4.18D-08 + ErrMax= 4.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 7.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.435D-04-0.642D-03-0.727D-03-0.139D-02 0.106D-02 0.128D-01 + Coeff-Com: 0.680D-01 0.305D+00 0.616D+00 + Coeff: 0.435D-04-0.642D-03-0.727D-03-0.139D-02 0.106D-02 0.128D-01 + Coeff: 0.680D-01 0.305D+00 0.616D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.14D-09 MaxDP=3.58D-07 DE= 2.58D-10 OVMax= 8.31D-07 + + Error on total polarization charges = 0.01463 + SCF Done: E(RB3LYP) = -3705.21540969 A.U. after 9 cycles + NFock= 9 Conv=0.41D-08 -V/T= 2.0042 + KE= 3.689838759424D+03 PE=-3.517667053454D+04 EE= 1.452378646131D+04 + Leave Link 502 at Thu Oct 7 19:30:18 2021, MaxMem= 4294967296 cpu: 17714.6 elap: 1125.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 283 + Leave Link 701 at Thu Oct 7 19:30:39 2021, MaxMem= 4294967296 cpu: 325.5 elap: 20.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:30:39 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:34:35 2021, MaxMem= 4294967296 cpu: 3766.0 elap: 236.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.40800190D+00-8.10321756D-02-1.46186540D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000047809 -0.000097558 -0.000168423 + 2 6 -0.000047443 0.000215748 0.000074454 + 3 6 0.000242653 -0.000293361 0.000032081 + 4 6 -0.000242348 -0.000055951 -0.000205901 + 5 6 0.000054043 0.000127701 -0.000025881 + 6 6 0.000107507 -0.000020632 0.000170277 + 7 1 -0.000005040 0.000001426 -0.000005523 + 8 1 0.000003338 -0.000001078 -0.000005262 + 9 1 0.000036420 0.000023517 0.000005229 + 10 1 0.000022320 -0.000017970 -0.000009076 + 11 8 -0.000105253 -0.000014837 0.000235189 + 12 6 0.000023224 0.000066078 -0.000273164 + 13 1 0.000018986 0.000008614 -0.000024862 + 14 1 0.000039604 -0.000017341 -0.000000624 + 15 17 0.025022157 -0.005172139 0.006619783 + 16 6 -0.000853878 -0.000199095 0.000185439 + 17 7 0.000784889 -0.000002315 0.000279155 + 18 1 -0.000075570 0.000044038 0.000047133 + 19 7 0.000438381 0.000540275 0.000226834 + 20 1 0.000074392 -0.000101142 -0.000127873 + 21 6 -0.000016759 -0.000249344 -0.000470262 + 22 6 -0.000054529 0.000015029 0.000082738 + 23 1 0.000020390 0.000026671 -0.000071473 + 24 6 0.000019271 0.000047727 0.000013091 + 25 6 -0.000030192 0.000009171 0.000009623 + 26 1 0.000035387 0.000067536 -0.000007276 + 27 1 -0.000013423 -0.000015910 0.000008451 + 28 6 0.000026037 -0.000000075 -0.000013859 + 29 1 0.000038784 0.000015336 -0.000006969 + 30 1 0.000013579 0.000045294 -0.000141881 + 31 1 -0.000001406 0.000006127 0.000009860 + 32 1 0.000002962 -0.000009757 -0.000010141 + 33 1 -0.000001977 -0.000007424 -0.000008788 + 34 1 -0.000008283 -0.000002160 0.000006327 + 35 6 -0.000093558 -0.000196168 -0.000073616 + 36 1 -0.000037720 -0.000034896 0.000066286 + 37 6 0.000660103 0.000393204 0.000778195 + 38 6 -0.000048804 0.000038196 -0.000030437 + 39 6 0.000060163 0.000029339 -0.000060504 + 40 1 -0.000000235 0.000027584 -0.000012061 + 41 1 0.000021044 -0.000001209 0.000014481 + 42 1 -0.000028019 0.000009602 0.000019410 + 43 6 0.000059171 -0.000076040 -0.000081413 + 44 1 -0.000009937 0.000009141 -0.000058098 + 45 1 0.000030852 -0.000028902 -0.000008395 + 46 1 -0.000005385 -0.000035333 -0.000026430 + 47 6 -0.000015035 0.000008165 -0.000045122 + 48 1 -0.000004186 0.000004042 0.000007953 + 49 1 -0.000028102 -0.000008276 0.000014595 + 50 1 0.000006245 0.000003985 -0.000000185 + 51 8 -0.001225235 0.000344493 -0.001036127 + 52 6 0.000009004 -0.000013158 0.000077901 + 53 6 -0.000148489 -0.000054032 -0.000162781 + 54 6 0.000046115 -0.000003558 -0.000008134 + 55 6 -0.000054506 -0.000049724 0.000052829 + 56 1 0.000016157 -0.000018497 -0.000005521 + 57 1 0.000043489 -0.000023629 -0.000032412 + 58 1 0.000029800 -0.000008500 0.000007430 + 59 1 0.000016517 0.000001208 -0.000003151 + 60 1 -0.000002712 -0.000002160 0.000027370 + 61 1 -0.000040061 0.000003677 -0.000009345 + 62 7 0.000392370 0.000001141 -0.000382304 + 63 6 0.000005369 0.000047207 -0.000019377 + 64 1 0.000001816 -0.000018697 0.000024171 + 65 1 0.000006836 0.000005108 -0.000004603 + 66 1 -0.000002715 0.000003189 0.000013338 + 67 6 -0.000057885 0.000126867 0.000061926 + 68 6 -0.000032791 -0.000061053 0.000010474 + 69 6 0.000111025 -0.000007529 -0.000059066 + 70 6 -0.000015256 0.000026554 -0.000025626 + 71 1 0.000011087 0.000011518 -0.000042643 + 72 6 -0.000033472 -0.000048984 0.000004071 + 73 1 -0.000045664 0.000028627 -0.000033527 + 74 6 0.000052289 0.000078829 0.000060832 + 75 1 0.000008183 -0.000010771 -0.000016417 + 76 7 0.000288070 0.000160083 -0.000230501 + 77 6 -0.000391939 0.000023761 -0.000059232 + 78 6 -0.000069220 -0.000040242 0.000099515 + 79 6 -0.000116038 0.000034213 0.000076689 + 80 6 -0.000029424 0.000137445 -0.000014342 + 81 1 0.000023056 -0.000028402 -0.000019073 + 82 6 -0.000034353 -0.000036480 0.000027078 + 83 1 -0.000018080 -0.000012857 0.000012238 + 84 1 -0.000044537 0.000018624 0.000117743 + 85 1 0.000019347 0.000045784 0.000045045 + 86 6 0.000709949 -0.000416187 0.000002889 + 87 8 -0.000166766 0.000190879 -0.000005039 + 88 6 0.000028282 -0.000089898 0.000025790 + 89 1 -0.000014422 0.000005859 0.000022849 + 90 1 0.000009862 0.000032685 -0.000009426 + 91 6 0.000002498 0.000020217 -0.000007644 + 92 1 -0.000002735 -0.000001535 0.000004865 + 93 1 0.000041972 0.000001870 -0.000000438 + 94 1 0.000002167 0.000002894 0.000005514 + 95 8 -0.000318232 0.000150594 0.000035168 + 96 6 0.000133046 -0.000050320 0.000201853 + 97 6 -0.000002326 0.000100662 -0.000055578 + 98 6 -0.000025782 -0.000064570 -0.000040183 + 99 6 -0.000009326 0.000027846 -0.000012033 + 100 1 -0.000005280 -0.000036233 -0.000005226 + 101 6 0.000147288 -0.000004218 0.000053527 + 102 1 0.000059184 0.000028115 0.000016336 + 103 6 -0.000093341 -0.000068811 -0.000117187 + 104 6 0.000003300 0.000101575 0.000050192 + 105 1 -0.000004118 0.000009011 0.000002140 + 106 6 -0.000038066 -0.000002716 0.000017076 + 107 1 -0.000030637 0.000010261 -0.000060077 + 108 6 -0.000011968 -0.000017661 -0.000006907 + 109 6 -0.000005029 -0.000006466 -0.000004532 + 110 1 -0.000002451 -0.000012692 -0.000006576 + 111 1 0.000001981 -0.000000917 0.000001609 + 112 1 -0.000004728 -0.000004992 -0.000007105 + 113 6 0.000062561 -0.000165755 0.000000065 + 114 1 0.000015683 -0.000071241 -0.000011007 + 115 16 -0.000007267 0.000004797 0.000012828 + 116 6 0.005230499 0.010060133 0.006537739 + 117 1 0.000086555 -0.000101500 0.000018074 + 118 8 -0.000815241 0.000827428 -0.000599810 + 119 6 -0.005186958 -0.009905384 -0.006202833 + 120 1 0.000011588 -0.000104352 -0.000177990 + 121 6 0.003184206 0.015157280 0.001943336 + 122 6 -0.000196978 -0.000281204 -0.000055220 + 123 1 0.000026252 0.000035527 0.000018484 + 124 1 0.000217492 0.000038692 0.000086558 + 125 1 0.000001153 0.000094128 0.000032955 + 126 6 0.000235966 0.000593390 0.000282399 + 127 1 -0.000168280 -0.000190544 -0.000221828 + 128 1 -0.028486991 -0.010514999 -0.008677503 + 129 1 -0.000225361 -0.000112096 0.000052486 + 130 1 0.000913163 -0.001028178 0.001243808 + 131 6 -0.000031903 -0.000055992 0.000041127 + 132 6 -0.000047949 0.000054358 0.000067164 + 133 1 -0.000031076 0.000008990 0.000028595 + 134 1 -0.000031803 0.000003448 -0.000011988 + 135 6 0.000003456 -0.000036698 -0.000024645 + 136 6 0.000035243 0.000009413 0.000018608 + 137 1 -0.000001781 -0.000005103 0.000010240 + 138 1 -0.000001719 -0.000004476 -0.000001048 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028486991 RMS 0.002350604 + Leave Link 716 at Thu Oct 7 19:34:35 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022221824 RMS 0.001132532 + Search for a local minimum. + Step number 44 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .30326D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 + DE= -3.09D-05 DEPred=-4.16D-05 R= 7.44D-01 + TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 4.0000D-01 2.8229D-01 + Trust test= 7.44D-01 RLast= 9.41D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 + ITU= 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 + ITU= 0 0 -1 0 + Eigenvalues --- 0.00187 0.00236 0.00266 0.00272 0.00280 + Eigenvalues --- 0.00282 0.00342 0.00443 0.00478 0.00506 + Eigenvalues --- 0.00565 0.00606 0.00633 0.00686 0.00825 + Eigenvalues --- 0.00844 0.00862 0.00986 0.01063 0.01170 + Eigenvalues --- 0.01267 0.01326 0.01374 0.01403 0.01435 + Eigenvalues --- 0.01474 0.01500 0.01541 0.01666 0.01691 + Eigenvalues --- 0.01699 0.01771 0.01785 0.01789 0.01798 + Eigenvalues --- 0.01808 0.01819 0.01846 0.01853 0.01865 + Eigenvalues --- 0.01931 0.01944 0.01976 0.01999 0.02003 + Eigenvalues --- 0.02007 0.02013 0.02027 0.02054 0.02067 + Eigenvalues --- 0.02082 0.02089 0.02098 0.02105 0.02117 + Eigenvalues --- 0.02124 0.02129 0.02136 0.02148 0.02149 + Eigenvalues --- 0.02153 0.02157 0.02165 0.02171 0.02172 + Eigenvalues --- 0.02175 0.02182 0.02192 0.02201 0.02224 + Eigenvalues --- 0.02241 0.02263 0.02272 0.02277 0.02405 + Eigenvalues --- 0.02628 0.02681 0.02831 0.02898 0.03086 + Eigenvalues --- 0.03113 0.03351 0.03511 0.03594 0.03629 + Eigenvalues --- 0.03758 0.03920 0.04027 0.04126 0.04240 + Eigenvalues --- 0.04287 0.04395 0.04594 0.04633 0.04734 + Eigenvalues --- 0.04763 0.04817 0.04860 0.04897 0.04963 + Eigenvalues --- 0.05048 0.05114 0.05142 0.05168 0.05277 + Eigenvalues --- 0.05304 0.05334 0.05359 0.05403 0.05421 + Eigenvalues --- 0.05438 0.05459 0.05499 0.05539 0.05558 + Eigenvalues --- 0.05591 0.05598 0.05648 0.05674 0.05722 + Eigenvalues --- 0.05737 0.05755 0.05799 0.05806 0.05847 + Eigenvalues --- 0.05918 0.06076 0.06167 0.06346 0.06418 + Eigenvalues --- 0.06524 0.06766 0.06885 0.06991 0.07024 + Eigenvalues --- 0.07116 0.07206 0.07407 0.07581 0.07856 + Eigenvalues --- 0.07960 0.07973 0.07975 0.08170 0.08315 + Eigenvalues --- 0.08412 0.08462 0.08621 0.08822 0.09240 + Eigenvalues --- 0.09358 0.09670 0.10026 0.10733 0.10898 + Eigenvalues --- 0.11192 0.11241 0.11453 0.11779 0.11925 + Eigenvalues --- 0.12014 0.12461 0.13246 0.13598 0.13740 + Eigenvalues --- 0.14467 0.14970 0.15154 0.15681 0.15705 + Eigenvalues --- 0.15902 0.15928 0.15953 0.15977 0.15981 + Eigenvalues --- 0.15987 0.15989 0.15992 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16006 + Eigenvalues --- 0.16007 0.16009 0.16014 0.16020 0.16028 + Eigenvalues --- 0.16042 0.16055 0.16069 0.16089 0.16114 + Eigenvalues --- 0.16397 0.17067 0.17333 0.18347 0.18533 + Eigenvalues --- 0.19198 0.19596 0.19943 0.20381 0.21199 + Eigenvalues --- 0.21377 0.21730 0.21990 0.21999 0.22004 + Eigenvalues --- 0.22007 0.22289 0.22358 0.22641 0.22678 + Eigenvalues --- 0.22700 0.23081 0.23312 0.23525 0.23564 + Eigenvalues --- 0.23767 0.23924 0.24267 0.24344 0.24506 + Eigenvalues --- 0.24592 0.24737 0.24772 0.24850 0.24935 + Eigenvalues --- 0.24971 0.25083 0.25169 0.25487 0.25663 + Eigenvalues --- 0.25756 0.26454 0.26541 0.27218 0.27494 + Eigenvalues --- 0.27800 0.28544 0.28550 0.28593 0.28675 + Eigenvalues --- 0.28832 0.29078 0.29251 0.29352 0.29440 + Eigenvalues --- 0.29585 0.29686 0.29935 0.30270 0.31032 + Eigenvalues --- 0.31152 0.31546 0.31840 0.32777 0.33139 + Eigenvalues --- 0.33521 0.33528 0.33598 0.33675 0.33707 + Eigenvalues --- 0.33782 0.33840 0.33866 0.33876 0.33884 + Eigenvalues --- 0.33896 0.33909 0.33926 0.33931 0.33942 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34010 0.34011 + Eigenvalues --- 0.34021 0.34033 0.34055 0.34081 0.34095 + Eigenvalues --- 0.34108 0.34124 0.34131 0.34141 0.34159 + Eigenvalues --- 0.34173 0.34206 0.34209 0.34232 0.34256 + Eigenvalues --- 0.34283 0.34326 0.34336 0.34346 0.34389 + Eigenvalues --- 0.34481 0.34559 0.34584 0.34640 0.34684 + Eigenvalues --- 0.34757 0.34840 0.34887 0.34896 0.34897 + Eigenvalues --- 0.34902 0.34928 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35030 0.35051 0.35075 0.35118 + Eigenvalues --- 0.35142 0.35176 0.35215 0.35304 0.35463 + Eigenvalues --- 0.35490 0.35591 0.35644 0.35796 0.36018 + Eigenvalues --- 0.36397 0.36614 0.36720 0.36755 0.37137 + Eigenvalues --- 0.37336 0.38612 0.38928 0.39153 0.39392 + Eigenvalues --- 0.39827 0.39898 0.40104 0.40349 0.40563 + Eigenvalues --- 0.40904 0.40992 0.41809 0.41881 0.42004 + Eigenvalues --- 0.42182 0.42542 0.42687 0.42737 0.42948 + Eigenvalues --- 0.43171 0.43706 0.44262 0.44750 0.45382 + Eigenvalues --- 0.46213 0.46601 0.46904 0.47049 0.47732 + Eigenvalues --- 0.47848 0.47921 0.48261 0.48465 0.49028 + Eigenvalues --- 0.49092 0.49179 0.49652 0.49861 0.53013 + Eigenvalues --- 0.54226 0.54635 0.54775 0.56463 0.59456 + Eigenvalues --- 0.66914 0.76679 0.92420 0.95315 1.06935 + Eigenvalues --- 2.37818 3.27375 5.15730 11.20108 22.88574 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 + RFO step: Lambda=-6.13002468D-05. + NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -3.09D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3099617392D-02 NUsed= 7 OKEnD=T EnDIS=F + InvSVX: RCond= 4.15D-05 Info= 0 Equed=N FErr= 4.56D-13 BErr= 8.47D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.15668 0.34771 -0.13729 -0.35435 -0.09738 + RFO-DIIS coefs: -0.14924 0.23387 + Iteration 1 RMS(Cart)= 0.00493357 RMS(Int)= 0.00000870 + Iteration 2 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000522 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 + Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000021 + ITry= 1 IFail=0 DXMaxC= 2.72D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63152 0.00017 -0.00004 0.00017 0.00012 2.63164 + R2 2.64328 -0.00009 0.00006 -0.00017 -0.00012 2.64317 + R3 2.05720 0.00000 0.00000 -0.00001 -0.00001 2.05719 + R4 2.64123 -0.00017 -0.00009 -0.00014 -0.00023 2.64100 + R5 2.05588 0.00000 -0.00001 0.00001 -0.00001 2.05587 + R6 2.64697 -0.00045 0.00013 0.00010 0.00024 2.64721 + R7 2.59197 -0.00055 0.00039 -0.00001 0.00037 2.59234 + R8 2.64287 -0.00008 -0.00004 -0.00018 -0.00021 2.64266 + R9 2.86244 0.00015 -0.00052 0.00011 -0.00040 2.86205 + R10 2.63158 0.00015 0.00002 0.00013 0.00015 2.63173 + R11 2.05062 -0.00003 0.00011 -0.00008 0.00003 2.05065 + R12 2.05678 0.00002 -0.00007 0.00007 0.00000 2.05678 + R13 2.71594 -0.00007 -0.00030 0.00047 0.00016 2.71610 + R14 2.07289 0.00003 0.00012 -0.00004 0.00008 2.07298 + R15 2.06556 0.00000 0.00007 -0.00001 0.00006 2.06562 + R16 2.87293 0.00045 0.00023 -0.00006 0.00017 2.87310 + R17 5.43550 -0.00534 0.00383 -0.00093 0.00290 5.43840 + R18 3.96843 -0.00722 0.00000 0.00000 0.00000 3.96843 + R19 5.02470 0.00401 -0.00145 -0.00153 -0.00296 5.02174 + R20 3.96843 0.02222 0.00000 0.00000 -0.00001 3.96842 + R21 2.56086 0.00031 0.00012 0.00028 0.00040 2.56126 + R22 2.56944 -0.00080 -0.00025 -0.00081 -0.00107 2.56837 + R23 3.20924 -0.00001 0.00034 0.00002 0.00035 3.20959 + R24 1.91932 0.00003 -0.00016 0.00008 -0.00008 1.91925 + R25 2.74203 -0.00033 0.00005 -0.00044 -0.00039 2.74164 + R26 1.92166 -0.00006 -0.00001 -0.00006 -0.00007 1.92159 + R27 2.76362 -0.00016 0.00007 -0.00043 -0.00036 2.76326 + R28 2.90933 0.00012 -0.00014 0.00039 0.00024 2.90957 + R29 2.06042 0.00007 0.00001 0.00003 0.00004 2.06046 + R30 2.91749 -0.00014 0.00042 -0.00024 0.00018 2.91767 + R31 2.88428 0.00001 -0.00010 0.00007 -0.00002 2.88426 + R32 2.08143 -0.00004 -0.00014 0.00001 -0.00013 2.08130 + R33 2.07422 -0.00002 -0.00003 -0.00002 -0.00005 2.07417 + R34 2.88483 -0.00002 -0.00012 0.00000 -0.00012 2.88471 + R35 2.07337 -0.00004 0.00007 -0.00010 -0.00004 2.07333 + R36 2.07214 0.00013 -0.00003 0.00017 0.00014 2.07228 + R37 2.90866 -0.00004 0.00012 -0.00001 0.00011 2.90877 + R38 2.88723 -0.00007 -0.00014 -0.00001 -0.00015 2.88708 + R39 2.07440 0.00001 -0.00002 0.00004 0.00003 2.07442 + R40 2.08061 0.00000 -0.00001 -0.00001 -0.00002 2.08060 + R41 2.07438 0.00000 -0.00001 0.00000 -0.00001 2.07437 + R42 2.08144 0.00000 0.00001 0.00001 0.00002 2.08146 + R43 2.05906 -0.00007 -0.00003 -0.00007 -0.00011 2.05896 + R44 2.89990 -0.00010 -0.00011 -0.00004 -0.00015 2.89975 + R45 2.94742 -0.00011 0.00028 -0.00005 0.00022 2.94764 + R46 2.34974 0.00020 -0.00017 0.00004 -0.00013 2.34961 + R47 2.53849 0.00036 0.00004 0.00054 0.00058 2.53907 + R48 2.90299 0.00006 0.00011 0.00006 0.00017 2.90317 + R49 2.90039 -0.00007 -0.00004 0.00016 0.00013 2.90051 + R50 2.90408 0.00001 -0.00021 0.00006 -0.00015 2.90393 + R51 2.07415 -0.00002 -0.00003 -0.00004 -0.00007 2.07408 + R52 2.07419 -0.00002 -0.00004 0.00001 -0.00003 2.07416 + R53 2.07353 -0.00001 0.00005 -0.00003 0.00002 2.07354 + R54 2.07360 -0.00003 0.00000 0.00024 0.00025 2.07385 + R55 2.06715 0.00004 0.00013 -0.00005 0.00007 2.06723 + R56 2.07483 -0.00003 0.00005 -0.00009 -0.00004 2.07479 + R57 2.07432 -0.00001 0.00002 -0.00003 -0.00001 2.07431 + R58 2.07165 0.00003 -0.00006 0.00007 0.00001 2.07166 + R59 2.07420 0.00001 -0.00001 0.00003 0.00002 2.07422 + R60 3.55065 0.00055 0.00974 0.00233 0.01206 3.56272 + R61 2.93553 -0.00004 -0.00009 -0.00002 -0.00011 2.93542 + R62 2.82493 -0.00024 -0.00014 0.00011 -0.00003 2.82490 + R63 2.89651 0.00000 -0.00003 -0.00018 -0.00021 2.89630 + R64 2.89348 0.00005 0.00040 -0.00009 0.00031 2.89379 + R65 2.88520 0.00003 0.00020 0.00003 0.00023 2.88542 + R66 2.07448 0.00001 -0.00007 0.00003 -0.00003 2.07445 + R67 2.06723 -0.00005 0.00001 -0.00002 -0.00001 2.06722 + R68 2.79473 0.00000 -0.00001 0.00007 0.00006 2.79479 + R69 2.88339 0.00005 -0.00002 -0.00001 -0.00003 2.88336 + R70 2.07585 0.00003 0.00002 0.00008 0.00009 2.07595 + R71 2.06775 0.00000 -0.00001 0.00000 -0.00001 2.06774 + R72 2.06966 -0.00002 0.00002 -0.00008 -0.00006 2.06960 + R73 2.07115 0.00004 -0.00002 0.00002 0.00000 2.07115 + R74 2.06328 0.00003 -0.00013 0.00012 -0.00001 2.06327 + R75 2.07097 0.00000 -0.00005 0.00005 0.00000 2.07097 + R76 2.07189 0.00000 0.00000 -0.00002 -0.00001 2.07188 + R77 2.60517 0.00008 0.00007 0.00003 0.00010 2.60527 + R78 2.69091 -0.00001 -0.00006 0.00001 -0.00005 2.69086 + R79 2.68066 0.00008 0.00006 0.00003 0.00009 2.68075 + R80 2.05370 0.00000 -0.00005 0.00008 0.00003 2.05373 + R81 2.59572 0.00000 0.00000 -0.00002 -0.00002 2.59570 + R82 2.05338 0.00003 0.00003 -0.00007 -0.00003 2.05335 + R83 2.70140 0.00001 0.00003 -0.00006 -0.00002 2.70138 + R84 2.68565 0.00004 -0.00002 0.00007 0.00004 2.68570 + R85 2.68238 -0.00009 0.00000 -0.00010 -0.00010 2.68228 + R86 2.05849 -0.00001 0.00000 -0.00009 -0.00009 2.05840 + R87 2.68082 0.00006 -0.00008 0.00014 0.00006 2.68088 + R88 2.61383 -0.00005 0.00026 -0.00002 0.00024 2.61408 + R89 2.65012 -0.00027 0.00018 -0.00039 -0.00021 2.64991 + R90 2.78026 -0.00023 -0.00001 -0.00021 -0.00021 2.78004 + R91 2.63805 -0.00014 -0.00017 -0.00002 -0.00019 2.63785 + R92 2.78696 0.00001 -0.00029 0.00023 -0.00006 2.78690 + R93 2.59531 -0.00002 0.00008 0.00002 0.00011 2.59542 + R94 2.82235 -0.00004 0.00009 -0.00007 0.00002 2.82237 + R95 2.69155 0.00011 -0.00012 0.00023 0.00011 2.69166 + R96 2.76614 -0.00004 -0.00007 0.00024 0.00017 2.76632 + R97 2.04734 0.00001 -0.00004 0.00004 0.00000 2.04734 + R98 2.06969 -0.00001 0.00001 -0.00003 -0.00003 2.06966 + R99 2.07154 0.00010 -0.00008 0.00017 0.00009 2.07162 + R100 2.07175 0.00003 -0.00003 0.00008 0.00006 2.07181 + R101 2.55210 -0.00006 -0.00004 -0.00012 -0.00017 2.55194 + R102 2.30789 -0.00004 0.00005 -0.00004 0.00000 2.30790 + R103 2.72732 -0.00001 0.00013 0.00003 0.00016 2.72748 + R104 2.07442 0.00001 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-0.00031 0.00019 -0.00011 -0.01097 + D399 -0.01869 0.00002 -0.00074 0.00050 -0.00023 -0.01892 + D400 3.12168 0.00000 -0.00104 0.00072 -0.00033 3.12135 + D401 -0.01483 0.00002 0.00002 0.00008 0.00009 -0.01473 + D402 3.13656 0.00001 0.00020 -0.00025 -0.00005 3.13651 + D403 3.12555 0.00001 -0.00029 0.00029 0.00000 3.12555 + D404 -0.00625 -0.00001 -0.00011 -0.00003 -0.00014 -0.00639 + D405 0.01852 0.00000 0.00025 -0.00017 0.00008 0.01859 + D406 -3.13291 0.00002 0.00007 0.00015 0.00022 -3.13269 + D407 -3.12505 -0.00004 0.00021 -0.00029 -0.00008 -3.12513 + D408 0.00671 -0.00002 0.00003 0.00003 0.00006 0.00677 + Item Value Threshold Converged? + Maximum Force 0.005147 0.000450 NO + RMS Force 0.000303 0.000300 NO + Maximum Displacement 0.027207 0.001800 NO + RMS Displacement 0.004939 0.001200 NO + Predicted change in Energy=-2.542629D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 19:34:43 2021, MaxMem= 4294967296 cpu: 114.8 elap: 8.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.86D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.914128 -5.639723 -2.008776 + 2 6 0 -3.244003 -4.615236 -2.892492 + 3 6 0 -2.656278 -3.356601 -2.738916 + 4 6 0 -1.729221 -3.112202 -1.717548 + 5 6 0 -1.430835 -4.146921 -0.825391 + 6 6 0 -2.017796 -5.402476 -0.961554 + 7 1 0 -3.372288 -6.620096 -2.127311 + 8 1 0 -3.961065 -4.763719 -3.697072 + 9 1 0 -0.729615 -3.947949 -0.021485 + 10 1 0 -1.772414 -6.196243 -0.258461 + 11 8 0 -3.022079 -2.357584 -3.604945 + 12 6 0 -3.073555 -1.073314 -2.961649 + 13 1 0 -3.781058 -1.134155 -2.125536 + 14 1 0 -3.464396 -0.375325 -3.706549 + 15 17 0 -1.556510 1.916622 -3.764881 + 16 6 0 -1.140834 3.135168 0.293516 + 17 7 0 -2.246225 2.493882 -0.157995 + 18 1 0 -2.210200 2.089887 -1.089111 + 19 7 0 -0.085896 3.077186 -0.561447 + 20 1 0 -0.279593 2.603898 -1.440360 + 21 6 0 0.977445 4.074793 -0.672253 + 22 6 0 0.721916 4.899417 -1.947129 + 23 1 0 0.894155 4.722972 0.200551 + 24 6 0 3.490867 4.356999 -1.137624 + 25 6 0 1.854207 5.864433 -2.288013 + 26 1 0 0.582380 4.205885 -2.791268 + 27 1 0 -0.230768 5.429552 -1.820330 + 28 6 0 3.170496 5.102137 -2.430841 + 29 1 0 4.415975 3.774955 -1.233320 + 30 1 0 3.670948 5.088474 -0.340724 + 31 1 0 1.611873 6.404340 -3.212569 + 32 1 0 1.951346 6.622874 -1.495839 + 33 1 0 3.994363 5.784578 -2.676783 + 34 1 0 3.092244 4.387713 -3.265522 + 35 6 0 -3.412707 2.185550 0.647679 + 36 1 0 -3.369686 2.867723 1.496158 + 37 6 0 -3.281783 0.733170 1.125261 + 38 6 0 -4.740913 2.481252 -0.114870 + 39 6 0 -5.919260 2.156670 0.815902 + 40 1 0 -5.943228 1.093788 1.088546 + 41 1 0 -5.874613 2.748785 1.739007 + 42 1 0 -6.866862 2.391972 0.315216 + 43 6 0 -4.874069 1.661996 -1.405980 + 44 1 0 -4.059043 1.865607 -2.112120 + 45 1 0 -4.888119 0.587834 -1.199438 + 46 1 0 -5.810662 1.928560 -1.913120 + 47 6 0 -4.754581 3.980354 -0.452411 + 48 1 0 -4.668178 4.592234 0.454801 + 49 1 0 -3.924506 4.245410 -1.117648 + 50 1 0 -5.693092 4.244451 -0.956634 + 51 8 0 -3.008716 -0.153777 0.297793 + 52 6 0 -3.320854 -0.933745 2.945961 + 53 6 0 -3.665195 1.452584 3.509085 + 54 6 0 -3.668998 -0.748329 4.448405 + 55 6 0 -3.283305 0.691068 4.776238 + 56 1 0 -4.720070 1.755526 3.531991 + 57 1 0 -3.044837 2.338973 3.347397 + 58 1 0 -4.751089 -0.885117 4.579429 + 59 1 0 -3.157782 -1.493956 5.064826 + 60 1 0 -3.803647 1.081243 5.657396 + 61 1 0 -2.206448 0.774989 4.962153 + 62 7 0 -3.450278 0.463545 2.430720 + 63 6 0 -4.339684 -1.864766 2.279460 + 64 1 0 -4.064399 -2.095307 1.248357 + 65 1 0 -4.423698 -2.797598 2.848479 + 66 1 0 -5.323977 -1.381868 2.286340 + 67 6 0 -1.872664 -1.408151 2.795468 + 68 6 0 -1.575507 -2.745943 2.644844 + 69 6 0 -0.797929 -0.478440 2.885967 + 70 6 0 -0.236063 -3.211625 2.607014 + 71 1 0 -2.368111 -3.482922 2.546104 + 72 6 0 0.510319 -0.896974 2.878315 + 73 1 0 -1.004721 0.586627 2.945416 + 74 6 0 0.832775 -2.273435 2.751502 + 75 1 0 1.314181 -0.165644 2.952144 + 76 7 0 2.739741 2.734609 0.550417 + 77 6 0 3.237127 1.444948 0.604540 + 78 6 0 2.888891 3.343924 1.804553 + 79 6 0 3.693572 1.225555 1.905323 + 80 6 0 3.453387 2.417646 2.646978 + 81 1 0 3.707532 2.578164 3.687849 + 82 6 0 2.499190 4.743674 2.150210 + 83 1 0 2.865582 4.957721 3.159886 + 84 1 0 2.934578 5.491788 1.477502 + 85 1 0 1.410614 4.873969 2.154601 + 86 6 0 4.427096 0.077063 2.439954 + 87 8 0 4.887544 -0.746214 1.473592 + 88 6 0 5.626294 -1.921022 1.870136 + 89 1 0 6.636328 -1.609662 2.166705 + 90 1 0 5.148995 -2.371415 2.747096 + 91 6 0 5.641703 -2.852672 0.679501 + 92 1 0 6.214150 -3.757201 0.920133 + 93 1 0 4.622643 -3.143384 0.400816 + 94 1 0 6.104606 -2.367539 -0.188307 + 95 8 0 4.628695 -0.118790 3.628457 + 96 6 0 3.228789 0.472517 -0.504171 + 97 6 0 2.556980 -0.721319 -0.326031 + 98 6 0 4.007756 0.655124 -1.680905 + 99 6 0 2.662878 -1.776657 -1.260243 + 100 1 0 1.941983 -0.873189 0.553628 + 101 6 0 4.100151 -0.338487 -2.627166 + 102 1 0 4.563705 1.580159 -1.816757 + 103 6 0 2.024085 -3.026876 -1.044226 + 104 6 0 3.439492 -1.583735 -2.446415 + 105 1 0 4.702706 -0.186271 -3.521558 + 106 6 0 2.125871 -4.034371 -1.974675 + 107 1 0 1.450242 -3.162665 -0.132595 + 108 6 0 3.518955 -2.641458 -3.391098 + 109 6 0 2.872964 -3.836625 -3.162724 + 110 1 0 1.621377 -4.983546 -1.804995 + 111 1 0 4.102382 -2.494353 -4.299184 + 112 1 0 2.939523 -4.639166 -3.895351 + 113 6 0 2.365301 3.399193 -0.707502 + 114 1 0 2.300399 2.597823 -1.451447 + 115 16 0 -1.085947 3.926594 1.795294 + 116 6 0 -0.963800 -1.806602 -1.659737 + 117 1 0 -0.010343 -1.990349 -2.169630 + 118 8 0 -0.597483 -1.427616 -0.354712 + 119 6 0 -1.724021 -0.624407 -2.424250 + 120 1 0 -1.921703 0.105006 -1.639323 + 121 6 0 -0.782765 -0.007024 -3.431847 + 122 6 0 -0.696617 -0.647251 -4.786790 + 123 1 0 -0.056126 -0.065125 -5.456581 + 124 1 0 -0.229883 -1.634554 -4.645436 + 125 1 0 -1.674535 -0.803843 -5.247728 + 126 6 0 0.532565 0.522538 -2.896539 + 127 1 0 1.397510 -0.009047 -3.301576 + 128 1 0 0.450927 1.549895 -3.269195 + 129 1 0 0.573668 0.505271 -1.804904 + 130 1 0 -1.399090 -1.118666 0.117561 + 131 6 0 2.170309 -2.746250 2.744232 + 132 6 0 2.444048 -4.082495 2.563020 + 133 1 0 2.973550 -2.031871 2.893374 + 134 1 0 3.474271 -4.432561 2.550281 + 135 6 0 0.078343 -4.585780 2.426236 + 136 6 0 1.387901 -5.010241 2.393675 + 137 1 0 -0.735720 -5.300496 2.311424 + 138 1 0 1.615743 -6.064357 2.246278 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0372746 0.0355444 0.0300902 + Leave Link 202 at Thu Oct 7 19:34:43 2021, MaxMem= 4294967296 cpu: 0.1 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13255.1766285840 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4028017143 Hartrees. + Nuclear repulsion after empirical dispersion term = 13254.7738268697 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7252 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 614 + GePol: Fraction of low-weight points (<1% of avg) = 8.47% + GePol: Cavity surface area = 897.925 Ang**2 + GePol: Cavity volume = 1289.577 Ang**3 + Leave Link 301 at Thu Oct 7 19:34:43 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1211 1211 1218 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:35:01 2021, MaxMem= 4294967296 cpu: 263.3 elap: 17.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:35:02 2021, MaxMem= 4294967296 cpu: 13.3 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000317 0.001323 -0.000392 Ang= -0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10203227962 + Leave Link 401 at Thu Oct 7 19:35:25 2021, MaxMem= 4294967296 cpu: 347.6 elap: 22.7 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157774512. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.09D-14 for 906. + Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 7250 6715. + Iteration 1 A^-1*A deviation from unit magnitude is 3.09D-14 for 906. + Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 6214 3672. + E= -3705.21524763544 + DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21524763544 IErMin= 1 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.06D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.76D-05 MaxDP=1.99D-03 OVMax= 1.88D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.76D-05 CP: 1.00D+00 + E= -3705.21543382912 Delta-E= -0.000186193683 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21543382912 IErMin= 2 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.06D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D-01 0.106D+01 + Coeff: -0.608D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=1.96D-04 DE=-1.86D-04 OVMax= 4.19D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.66D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21543499328 Delta-E= -0.000001164160 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21543499328 IErMin= 3 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01 0.595D+00 0.446D+00 + Coeff: -0.413D-01 0.595D+00 0.446D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.89D-04 DE=-1.16D-06 OVMax= 2.90D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.70D-07 CP: 1.00D+00 1.06D+00 6.32D-01 + E= -3705.21543634544 Delta-E= -0.000001352157 Rises=F Damp=F + DIIS: error= 8.29D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21543634544 IErMin= 4 ErrMin= 8.29D-06 + ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-01 0.176D+00 0.251D+00 0.587D+00 + Coeff: -0.137D-01 0.176D+00 0.251D+00 0.587D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.59D-07 MaxDP=6.76D-05 DE=-1.35D-06 OVMax= 1.00D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.87D-07 CP: 1.00D+00 1.07D+00 6.68D-01 7.68D-01 + E= -3705.21543645894 Delta-E= -0.000000113501 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21543645894 IErMin= 5 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-08 BMatP= 1.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-02 0.210D-01 0.869D-01 0.357D+00 0.537D+00 + Coeff: -0.231D-02 0.210D-01 0.869D-01 0.357D+00 0.537D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.78D-07 MaxDP=2.92D-05 DE=-1.14D-07 OVMax= 4.54D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 1.00D+00 1.07D+00 6.83D-01 8.21D-01 6.98D-01 + E= -3705.21543648075 Delta-E= -0.000000021817 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21543648075 IErMin= 6 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 2.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-03-0.104D-01 0.215D-01 0.145D+00 0.328D+00 0.516D+00 + Coeff: 0.290D-03-0.104D-01 0.215D-01 0.145D+00 0.328D+00 0.516D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.78D-08 MaxDP=8.70D-06 DE=-2.18D-08 OVMax= 1.44D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.59D-08 CP: 1.00D+00 1.07D+00 6.88D-01 8.37D-01 7.12D-01 + CP: 5.43D-01 + E= -3705.21543648412 Delta-E= -0.000000003365 Rises=F Damp=F + DIIS: error= 3.04D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21543648412 IErMin= 7 ErrMin= 3.04D-07 + ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-03-0.860D-02 0.361D-02 0.485D-01 0.138D+00 0.303D+00 + Coeff-Com: 0.515D+00 + Coeff: 0.408D-03-0.860D-02 0.361D-02 0.485D-01 0.138D+00 0.303D+00 + Coeff: 0.515D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.12D-08 MaxDP=1.99D-06 DE=-3.37D-09 OVMax= 5.64D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.07D+00 6.89D-01 8.37D-01 7.19D-01 + CP: 6.03D-01 6.32D-01 + E= -3705.21543648426 Delta-E= -0.000000000138 Rises=F Damp=F + DIIS: error= 7.60D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21543648426 IErMin= 8 ErrMin= 7.60D-08 + ErrMax= 7.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 3.53D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.174D-03-0.324D-02-0.662D-03 0.766D-02 0.327D-01 0.946D-01 + Coeff-Com: 0.276D+00 0.592D+00 + Coeff: 0.174D-03-0.324D-02-0.662D-03 0.766D-02 0.327D-01 0.946D-01 + Coeff: 0.276D+00 0.592D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.33D-09 MaxDP=6.37D-07 DE=-1.38D-10 OVMax= 1.25D-06 + + Error on total polarization charges = 0.01463 + SCF Done: E(RB3LYP) = -3705.21543648 A.U. after 8 cycles + NFock= 8 Conv=0.73D-08 -V/T= 2.0042 + KE= 3.689835394531D+03 PE=-3.517054284694D+04 EE= 1.452071818906D+04 + Leave Link 502 at Thu Oct 7 19:52:05 2021, MaxMem= 4294967296 cpu: 15720.6 elap: 1000.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 284 + Leave Link 701 at Thu Oct 7 19:52:27 2021, MaxMem= 4294967296 cpu: 349.8 elap: 22.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:52:27 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:56:26 2021, MaxMem= 4294967296 cpu: 3789.1 elap: 238.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.39443249D+00-1.04084087D-01-1.46182192D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000046099 -0.000083703 -0.000162718 + 2 6 -0.000049976 0.000191631 0.000057677 + 3 6 0.000241148 -0.000254583 0.000057962 + 4 6 -0.000101731 -0.000049873 -0.000128117 + 5 6 -0.000001017 0.000125450 -0.000034463 + 6 6 0.000110374 -0.000020199 0.000133579 + 7 1 -0.000005074 0.000001597 -0.000006427 + 8 1 0.000002235 -0.000004263 -0.000004941 + 9 1 -0.000017496 0.000021851 0.000033941 + 10 1 0.000018910 -0.000016658 -0.000008330 + 11 8 -0.000089495 -0.000016492 0.000146413 + 12 6 0.000034495 0.000077277 -0.000304901 + 13 1 -0.000029366 -0.000005488 -0.000053969 + 14 1 0.000013165 -0.000039121 0.000015580 + 15 17 0.025216934 -0.005156979 0.006544690 + 16 6 -0.000555534 -0.000073755 0.000132418 + 17 7 0.000430020 -0.000141460 0.000131926 + 18 1 0.000001774 0.000102258 0.000048962 + 19 7 0.000199366 0.000382801 0.000175392 + 20 1 0.000082440 -0.000043218 -0.000045991 + 21 6 -0.000017161 -0.000194506 -0.000383327 + 22 6 -0.000010882 -0.000003237 0.000060936 + 23 1 -0.000027683 0.000025319 -0.000014656 + 24 6 -0.000019819 0.000017911 0.000001568 + 25 6 -0.000013876 0.000007824 -0.000001476 + 26 1 0.000044068 0.000032238 0.000016760 + 27 1 0.000010578 -0.000015924 0.000005940 + 28 6 0.000024006 -0.000014388 -0.000013059 + 29 1 0.000022653 0.000014534 -0.000001872 + 30 1 0.000004604 0.000025289 -0.000058982 + 31 1 -0.000000811 0.000001094 0.000004129 + 32 1 0.000002082 -0.000007641 -0.000017125 + 33 1 -0.000008110 -0.000010212 -0.000006500 + 34 1 -0.000010543 0.000003406 0.000003233 + 35 6 0.000017858 -0.000259119 0.000095908 + 36 1 0.000071482 -0.000007419 0.000017811 + 37 6 0.000619415 0.000221508 0.000570442 + 38 6 0.000006417 0.000052411 -0.000116360 + 39 6 0.000017048 -0.000004585 0.000020609 + 40 1 -0.000013906 -0.000000910 -0.000020526 + 41 1 -0.000011136 -0.000001366 0.000002040 + 42 1 -0.000020692 0.000002774 0.000019012 + 43 6 0.000000597 -0.000060193 -0.000095553 + 44 1 0.000079924 -0.000014206 -0.000039263 + 45 1 0.000041549 -0.000030351 -0.000021702 + 46 1 -0.000016002 -0.000029838 -0.000006104 + 47 6 -0.000011724 0.000053572 -0.000027212 + 48 1 -0.000006738 0.000000173 0.000007017 + 49 1 -0.000005876 0.000004906 0.000013013 + 50 1 0.000006672 0.000005888 -0.000005585 + 51 8 -0.001294748 0.000376540 -0.000823644 + 52 6 -0.000022081 -0.000008531 0.000020466 + 53 6 -0.000015914 -0.000020056 -0.000141593 + 54 6 0.000062980 0.000033848 0.000006276 + 55 6 -0.000059565 -0.000047306 0.000094760 + 56 1 0.000023575 0.000020700 -0.000002594 + 57 1 0.000017007 -0.000025461 -0.000018897 + 58 1 0.000007140 -0.000013612 0.000003292 + 59 1 0.000001331 -0.000000312 0.000003068 + 60 1 0.000012052 0.000010887 0.000017469 + 61 1 -0.000026599 0.000010966 -0.000016136 + 62 7 0.000096038 -0.000021408 -0.000344632 + 63 6 0.000038618 0.000046971 -0.000005264 + 64 1 0.000012461 -0.000023582 0.000035149 + 65 1 0.000007616 0.000004587 0.000004343 + 66 1 0.000000344 0.000000533 0.000020600 + 67 6 0.000014748 0.000056573 0.000071333 + 68 6 -0.000057669 -0.000075508 0.000018032 + 69 6 0.000152537 0.000047135 -0.000012865 + 70 6 0.000006922 0.000030118 -0.000023843 + 71 1 -0.000018071 0.000015982 -0.000025670 + 72 6 -0.000069907 -0.000040118 0.000037267 + 73 1 -0.000016838 0.000054678 -0.000008449 + 74 6 0.000041091 0.000052731 0.000061115 + 75 1 -0.000010902 0.000011978 -0.000011968 + 76 7 0.000137444 0.000040367 -0.000176807 + 77 6 -0.000192460 0.000050237 -0.000062274 + 78 6 0.000006704 -0.000058030 0.000007163 + 79 6 -0.000129453 0.000043286 -0.000036497 + 80 6 -0.000050319 0.000114747 0.000046676 + 81 1 0.000034657 -0.000016566 -0.000018769 + 82 6 -0.000036587 -0.000023752 0.000032488 + 83 1 0.000002378 0.000003843 0.000001855 + 84 1 -0.000032552 0.000002300 0.000065983 + 85 1 -0.000003773 0.000025705 0.000007200 + 86 6 0.000315840 -0.000231543 0.000002590 + 87 8 0.000014089 0.000052594 0.000044343 + 88 6 -0.000044513 -0.000014766 0.000014311 + 89 1 0.000003597 0.000009803 -0.000019861 + 90 1 0.000013590 0.000000879 0.000006407 + 91 6 -0.000003422 -0.000004021 -0.000004173 + 92 1 0.000004930 0.000007658 0.000001807 + 93 1 0.000054758 -0.000013751 -0.000005834 + 94 1 0.000011651 0.000004884 0.000005328 + 95 8 -0.000124749 0.000078114 0.000040445 + 96 6 0.000164966 -0.000198363 0.000203589 + 97 6 -0.000057523 0.000177890 -0.000128564 + 98 6 -0.000079898 -0.000019005 -0.000039971 + 99 6 0.000024091 0.000052700 0.000084050 + 100 1 0.000028012 -0.000027604 -0.000029443 + 101 6 0.000092687 0.000002538 0.000053302 + 102 1 0.000079715 0.000043254 0.000011887 + 103 6 -0.000021481 -0.000105024 -0.000113533 + 104 6 0.000074029 0.000119968 0.000020126 + 105 1 0.000009129 0.000006718 0.000013635 + 106 6 -0.000015834 0.000035862 0.000027873 + 107 1 0.000004417 0.000031124 -0.000034150 + 108 6 -0.000042612 -0.000030929 -0.000018150 + 109 6 0.000009043 -0.000005488 -0.000002107 + 110 1 0.000006663 -0.000027709 -0.000020022 + 111 1 0.000014544 0.000014818 0.000006787 + 112 1 -0.000016264 -0.000015505 -0.000017148 + 113 6 0.000069348 -0.000041381 0.000030563 + 114 1 -0.000004229 -0.000030006 -0.000013304 + 115 16 -0.000031813 -0.000007427 -0.000008784 + 116 6 0.005058664 0.010088039 0.006407882 + 117 1 0.000012463 -0.000052913 0.000080099 + 118 8 -0.000546333 0.000683314 -0.000570180 + 119 6 -0.005425632 -0.009830096 -0.005974312 + 120 1 0.000034661 -0.000042856 -0.000109229 + 121 6 0.003347231 0.015215822 0.001785671 + 122 6 -0.000334081 -0.000256517 -0.000079733 + 123 1 0.000057556 0.000045641 0.000021240 + 124 1 0.000255218 0.000031328 0.000029013 + 125 1 0.000037983 0.000100103 0.000056526 + 126 6 0.000248138 0.000385643 0.000008993 + 127 1 -0.000225380 -0.000169666 -0.000063410 + 128 1 -0.028567268 -0.010539308 -0.008548179 + 129 1 -0.000148691 -0.000117114 0.000082752 + 130 1 0.000924534 -0.000915659 0.001082004 + 131 6 -0.000031087 -0.000043798 0.000034453 + 132 6 -0.000051776 0.000046376 0.000063200 + 133 1 -0.000046524 0.000038519 0.000036112 + 134 1 -0.000039134 -0.000002115 -0.000005208 + 135 6 -0.000009026 -0.000031591 -0.000033981 + 136 6 0.000031796 0.000027036 0.000024233 + 137 1 -0.000006799 -0.000013551 0.000004579 + 138 1 0.000003449 -0.000005416 -0.000006956 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028567268 RMS 0.002352874 + Leave Link 716 at Thu Oct 7 19:56:26 2021, MaxMem= 4294967296 cpu: 1.5 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022260254 RMS 0.001130572 + Search for a local minimum. + Step number 45 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .29129D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 45 + DE= -2.68D-05 DEPred=-2.54D-05 R= 1.05D+00 + TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 4.7475D-01 1.7694D-01 + Trust test= 1.05D+00 RLast= 5.90D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 + ITU= 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 + ITU= 1 0 0 -1 0 + Eigenvalues --- 0.00181 0.00250 0.00264 0.00271 0.00280 + Eigenvalues --- 0.00292 0.00341 0.00426 0.00479 0.00506 + Eigenvalues --- 0.00541 0.00605 0.00615 0.00686 0.00800 + Eigenvalues --- 0.00859 0.00866 0.00990 0.01054 0.01168 + Eigenvalues --- 0.01267 0.01347 0.01376 0.01404 0.01440 + Eigenvalues --- 0.01489 0.01503 0.01538 0.01611 0.01694 + Eigenvalues --- 0.01703 0.01773 0.01780 0.01789 0.01794 + Eigenvalues --- 0.01807 0.01820 0.01846 0.01855 0.01882 + Eigenvalues --- 0.01934 0.01941 0.01978 0.02000 0.02005 + Eigenvalues --- 0.02011 0.02013 0.02026 0.02052 0.02065 + Eigenvalues --- 0.02084 0.02092 0.02105 0.02112 0.02119 + Eigenvalues --- 0.02125 0.02129 0.02136 0.02148 0.02149 + Eigenvalues --- 0.02155 0.02156 0.02165 0.02171 0.02173 + Eigenvalues --- 0.02178 0.02183 0.02195 0.02217 0.02221 + Eigenvalues --- 0.02256 0.02259 0.02265 0.02299 0.02422 + Eigenvalues --- 0.02646 0.02701 0.02829 0.02944 0.03077 + Eigenvalues --- 0.03094 0.03319 0.03568 0.03617 0.03639 + Eigenvalues --- 0.03866 0.03929 0.04056 0.04137 0.04239 + Eigenvalues --- 0.04288 0.04436 0.04595 0.04632 0.04737 + Eigenvalues --- 0.04782 0.04853 0.04872 0.04890 0.04980 + Eigenvalues --- 0.05056 0.05109 0.05145 0.05192 0.05280 + Eigenvalues --- 0.05317 0.05336 0.05371 0.05392 0.05424 + Eigenvalues --- 0.05436 0.05458 0.05491 0.05540 0.05566 + Eigenvalues --- 0.05591 0.05609 0.05658 0.05677 0.05711 + Eigenvalues --- 0.05747 0.05799 0.05803 0.05809 0.05878 + Eigenvalues --- 0.05929 0.06083 0.06103 0.06385 0.06416 + Eigenvalues --- 0.06514 0.06779 0.06886 0.06961 0.06991 + Eigenvalues --- 0.07067 0.07171 0.07485 0.07577 0.07847 + Eigenvalues --- 0.07952 0.07969 0.07974 0.08221 0.08326 + Eigenvalues --- 0.08432 0.08466 0.08610 0.08834 0.09252 + Eigenvalues --- 0.09428 0.09660 0.10164 0.10768 0.10859 + Eigenvalues --- 0.11213 0.11248 0.11465 0.11759 0.11914 + Eigenvalues --- 0.12014 0.12463 0.13298 0.13618 0.13760 + Eigenvalues --- 0.14447 0.14963 0.15157 0.15686 0.15761 + Eigenvalues --- 0.15908 0.15933 0.15952 0.15976 0.15981 + Eigenvalues --- 0.15989 0.15989 0.15991 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16006 + Eigenvalues --- 0.16007 0.16009 0.16020 0.16022 0.16033 + Eigenvalues --- 0.16048 0.16052 0.16065 0.16095 0.16148 + Eigenvalues --- 0.16393 0.17165 0.17346 0.18356 0.18560 + Eigenvalues --- 0.19158 0.19622 0.19955 0.20404 0.21138 + Eigenvalues --- 0.21349 0.21716 0.21989 0.21999 0.22000 + Eigenvalues --- 0.22008 0.22286 0.22358 0.22643 0.22676 + Eigenvalues --- 0.22705 0.22988 0.23361 0.23516 0.23555 + Eigenvalues --- 0.23768 0.23937 0.24295 0.24354 0.24537 + Eigenvalues --- 0.24682 0.24741 0.24777 0.24882 0.24954 + Eigenvalues --- 0.24988 0.25127 0.25194 0.25531 0.25760 + Eigenvalues --- 0.25907 0.26467 0.26509 0.27131 0.27473 + Eigenvalues --- 0.27834 0.28432 0.28549 0.28615 0.28673 + Eigenvalues --- 0.28821 0.29077 0.29237 0.29353 0.29434 + Eigenvalues --- 0.29515 0.29730 0.29932 0.30348 0.31102 + Eigenvalues --- 0.31259 0.31559 0.31921 0.32830 0.33140 + Eigenvalues --- 0.33521 0.33529 0.33600 0.33660 0.33710 + Eigenvalues --- 0.33766 0.33848 0.33874 0.33876 0.33884 + Eigenvalues --- 0.33895 0.33909 0.33926 0.33930 0.33942 + Eigenvalues --- 0.33949 0.33956 0.34008 0.34010 0.34011 + Eigenvalues --- 0.34023 0.34032 0.34055 0.34094 0.34102 + Eigenvalues --- 0.34108 0.34126 0.34131 0.34142 0.34159 + Eigenvalues --- 0.34173 0.34206 0.34209 0.34238 0.34254 + Eigenvalues --- 0.34293 0.34329 0.34341 0.34345 0.34397 + Eigenvalues --- 0.34492 0.34560 0.34592 0.34655 0.34714 + Eigenvalues --- 0.34793 0.34849 0.34887 0.34893 0.34900 + Eigenvalues --- 0.34903 0.34928 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35031 0.35051 0.35069 0.35118 + Eigenvalues --- 0.35139 0.35200 0.35230 0.35282 0.35481 + Eigenvalues --- 0.35488 0.35591 0.35676 0.35851 0.36043 + Eigenvalues --- 0.36450 0.36616 0.36720 0.36799 0.37274 + Eigenvalues --- 0.37394 0.38647 0.38977 0.39059 0.39412 + Eigenvalues --- 0.39823 0.39859 0.40035 0.40349 0.40456 + Eigenvalues --- 0.40910 0.40988 0.41801 0.41882 0.42005 + Eigenvalues --- 0.42182 0.42541 0.42685 0.42753 0.43018 + Eigenvalues --- 0.43202 0.43728 0.44289 0.44748 0.45452 + Eigenvalues --- 0.46036 0.46524 0.46939 0.47111 0.47739 + Eigenvalues --- 0.47837 0.47901 0.48183 0.48430 0.49029 + Eigenvalues --- 0.49098 0.49177 0.49639 0.49783 0.52810 + Eigenvalues --- 0.53486 0.54463 0.55097 0.56621 0.59007 + Eigenvalues --- 0.67407 0.76863 0.95271 0.97961 1.06736 + Eigenvalues --- 2.28835 3.09899 4.98490 11.64156 22.81070 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 + RFO step: Lambda=-4.18422668D-05. + NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -2.68D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2405343546D-02 NUsed= 8 OKEnD=T EnDIS=F + InvSVX: RCond= 2.29D-05 Info= 0 Equed=N FErr= 3.60D-13 BErr= 6.35D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.42173 -0.13592 -0.00656 -0.54522 0.14839 + RFO-DIIS coefs: 0.11042 -0.06007 0.06723 + Iteration 1 RMS(Cart)= 0.00563725 RMS(Int)= 0.00000835 + Iteration 2 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000216 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000216 + Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000014 + ITry= 1 IFail=0 DXMaxC= 3.09D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63164 0.00017 0.00003 0.00020 0.00023 2.63187 + R2 2.64317 -0.00006 -0.00015 -0.00008 -0.00023 2.64293 + R3 2.05719 -0.00001 -0.00001 -0.00001 -0.00002 2.05718 + R4 2.64100 -0.00016 -0.00023 -0.00015 -0.00038 2.64062 + R5 2.05587 0.00000 -0.00001 0.00000 -0.00001 2.05587 + R6 2.64721 -0.00053 0.00033 -0.00008 0.00024 2.64745 + R7 2.59234 -0.00060 0.00029 0.00007 0.00035 2.59269 + R8 2.64266 -0.00010 -0.00029 -0.00008 -0.00037 2.64229 + R9 2.86205 0.00013 -0.00019 -0.00020 -0.00040 2.86165 + R10 2.63173 0.00013 0.00018 0.00007 0.00025 2.63199 + R11 2.05065 -0.00001 -0.00005 0.00010 0.00006 2.05070 + R12 2.05678 0.00002 -0.00004 0.00003 -0.00001 2.05677 + R13 2.71610 -0.00010 0.00005 0.00035 0.00040 2.71650 + R14 2.07298 0.00002 0.00009 -0.00006 0.00003 2.07301 + R15 2.06562 -0.00001 0.00008 -0.00004 0.00004 2.06566 + R16 2.87310 0.00041 0.00032 -0.00032 0.00000 2.87310 + R17 5.43840 -0.00549 0.00293 -0.00046 0.00247 5.44087 + R18 3.96843 -0.00721 0.00000 0.00000 0.00000 3.96843 + R19 5.02174 0.00409 -0.00264 -0.00054 -0.00318 5.01856 + R20 3.96842 0.02226 -0.00001 0.00000 0.00000 3.96842 + R21 2.56126 0.00013 0.00033 0.00041 0.00075 2.56200 + R22 2.56837 -0.00070 -0.00099 -0.00025 -0.00124 2.56713 + R23 3.20959 0.00001 0.00025 0.00012 0.00036 3.20995 + R24 1.91925 0.00001 -0.00005 -0.00003 -0.00008 1.91917 + R25 2.74164 -0.00037 -0.00062 0.00041 -0.00020 2.74144 + R26 1.92159 -0.00001 -0.00010 0.00005 -0.00005 1.92154 + R27 2.76326 -0.00030 -0.00033 -0.00025 -0.00058 2.76269 + R28 2.90957 0.00002 0.00023 0.00008 0.00031 2.90988 + R29 2.06046 0.00003 -0.00004 0.00008 0.00004 2.06050 + R30 2.91767 -0.00051 0.00007 -0.00005 0.00003 2.91770 + R31 2.88426 0.00004 -0.00002 -0.00001 -0.00003 2.88423 + R32 2.08130 0.00000 -0.00016 0.00009 -0.00007 2.08122 + R33 2.07417 0.00000 -0.00005 0.00001 -0.00004 2.07413 + R34 2.88471 0.00002 -0.00007 -0.00011 -0.00017 2.88454 + R35 2.07333 -0.00003 -0.00003 -0.00001 -0.00004 2.07329 + R36 2.07228 0.00006 0.00008 0.00002 0.00010 2.07237 + R37 2.90877 -0.00005 0.00020 -0.00003 0.00017 2.90893 + R38 2.88708 0.00018 -0.00006 -0.00008 -0.00014 2.88695 + R39 2.07442 0.00000 0.00002 0.00000 0.00002 2.07445 + R40 2.08060 0.00001 -0.00002 0.00003 0.00001 2.08061 + R41 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 + R42 2.08146 0.00000 0.00002 -0.00001 0.00001 2.08147 + R43 2.05896 -0.00003 -0.00016 0.00012 -0.00004 2.05891 + R44 2.89975 -0.00021 -0.00009 -0.00036 -0.00045 2.89929 + R45 2.94764 -0.00009 0.00026 -0.00040 -0.00014 2.94750 + R46 2.34961 0.00013 0.00006 -0.00018 -0.00013 2.34948 + R47 2.53907 0.00007 0.00067 -0.00001 0.00066 2.53973 + R48 2.90317 -0.00004 0.00022 -0.00020 0.00002 2.90319 + R49 2.90051 -0.00006 0.00019 -0.00011 0.00008 2.90059 + R50 2.90393 0.00006 -0.00014 0.00013 -0.00001 2.90392 + R51 2.07408 0.00000 -0.00007 0.00005 -0.00002 2.07406 + R52 2.07416 0.00000 -0.00004 0.00004 0.00000 2.07416 + R53 2.07354 -0.00001 0.00001 -0.00001 0.00001 2.07355 + R54 2.07385 -0.00009 0.00028 -0.00010 0.00018 2.07403 + R55 2.06723 0.00004 0.00008 -0.00001 0.00007 2.06730 + R56 2.07479 -0.00003 -0.00004 -0.00003 -0.00007 2.07472 + R57 2.07431 -0.00001 -0.00001 -0.00001 -0.00001 2.07430 + R58 2.07166 0.00001 0.00000 0.00001 0.00001 2.07167 + R59 2.07422 0.00001 0.00002 0.00000 0.00002 2.07424 + R60 3.56272 0.00044 0.00679 0.00249 0.00929 3.57200 + R61 2.93542 -0.00004 -0.00012 -0.00006 -0.00017 2.93525 + R62 2.82490 -0.00037 0.00001 -0.00025 -0.00024 2.82466 + R63 2.89630 0.00006 -0.00032 0.00030 -0.00002 2.89628 + R64 2.89379 0.00003 0.00042 -0.00028 0.00014 2.89393 + R65 2.88542 -0.00001 0.00027 -0.00024 0.00004 2.88546 + R66 2.07445 0.00003 -0.00003 0.00009 0.00006 2.07451 + R67 2.06722 -0.00003 -0.00004 0.00000 -0.00004 2.06718 + R68 2.79479 0.00000 0.00020 -0.00008 0.00012 2.79491 + R69 2.88336 0.00009 -0.00006 -0.00002 -0.00008 2.88328 + R70 2.07595 0.00001 0.00009 -0.00001 0.00009 2.07603 + R71 2.06774 0.00000 0.00000 -0.00001 -0.00001 2.06773 + R72 2.06960 0.00000 -0.00006 0.00002 -0.00004 2.06956 + R73 2.07115 0.00003 -0.00003 0.00008 0.00005 2.07120 + R74 2.06327 0.00004 0.00000 0.00005 0.00004 2.06331 + R75 2.07097 0.00000 0.00002 -0.00003 -0.00001 2.07096 + R76 2.07188 0.00000 -0.00001 0.00001 0.00000 2.07188 + R77 2.60527 0.00011 0.00003 0.00011 0.00014 2.60541 + R78 2.69086 0.00000 0.00004 -0.00017 -0.00013 2.69073 + R79 2.68075 0.00015 0.00017 -0.00015 0.00002 2.68077 + R80 2.05373 -0.00003 0.00006 -0.00010 -0.00004 2.05369 + R81 2.59570 -0.00002 -0.00005 0.00012 0.00008 2.59578 + R82 2.05335 0.00005 -0.00011 0.00020 0.00009 2.05344 + R83 2.70138 0.00007 0.00001 -0.00002 -0.00002 2.70136 + R84 2.68570 0.00004 0.00008 0.00000 0.00008 2.68577 + R85 2.68228 -0.00012 -0.00018 0.00011 -0.00007 2.68222 + R86 2.05840 0.00002 -0.00005 0.00001 -0.00004 2.05836 + R87 2.68088 0.00005 0.00005 0.00004 0.00009 2.68097 + R88 2.61408 -0.00021 0.00033 -0.00019 0.00014 2.61421 + R89 2.64991 -0.00014 -0.00006 -0.00009 -0.00015 2.64976 + R90 2.78004 -0.00007 0.00006 -0.00010 -0.00004 2.78000 + R91 2.63785 -0.00009 0.00000 -0.00032 -0.00032 2.63753 + R92 2.78690 -0.00001 -0.00006 0.00002 -0.00004 2.78686 + R93 2.59542 0.00001 0.00002 0.00003 0.00005 2.59547 + R94 2.82237 -0.00003 0.00003 -0.00001 0.00003 2.82240 + R95 2.69166 0.00010 0.00004 0.00007 0.00011 2.69178 + R96 2.76632 -0.00002 0.00030 -0.00031 -0.00001 2.76631 + R97 2.04734 0.00001 -0.00001 0.00001 0.00000 2.04734 + R98 2.06966 0.00000 -0.00003 0.00000 -0.00003 2.06963 + R99 2.07162 0.00006 0.00006 0.00002 0.00008 2.07170 + R100 2.07181 0.00000 0.00002 0.00006 0.00008 2.07189 + R101 2.55194 -0.00002 -0.00018 0.00007 -0.00011 2.55182 + R102 2.30790 -0.00004 -0.00002 -0.00001 -0.00002 2.30787 + R103 2.72748 -0.00001 0.00014 0.00002 0.00016 2.72764 + R104 2.07446 0.00000 0.00002 0.00000 0.00002 2.07448 + R105 2.06986 0.00000 -0.00001 0.00000 -0.00002 2.06984 + R106 2.85706 0.00000 -0.00009 0.00007 -0.00002 2.85704 + R107 2.07334 -0.00001 0.00005 -0.00003 0.00002 2.07336 + R108 2.07066 0.00005 -0.00010 0.00004 -0.00005 2.07061 + R109 2.07244 0.00000 0.00001 0.00000 0.00001 2.07245 + R110 2.61049 -0.00019 0.00024 -0.00023 0.00001 2.61050 + R111 2.68902 -0.00005 -0.00012 -0.00003 -0.00015 2.68887 + R112 2.67094 -0.00011 -0.00022 0.00003 -0.00019 2.67075 + R113 2.04849 0.00004 0.00000 -0.00006 -0.00006 2.04843 + R114 2.59878 0.00005 0.00003 0.00005 0.00008 2.59886 + R115 2.05557 -0.00002 0.00000 0.00000 0.00000 2.05557 + R116 2.68432 0.00002 -0.00002 0.00008 0.00006 2.68438 + R117 2.70393 -0.00003 0.00012 -0.00001 0.00011 2.70403 + R118 2.68566 0.00004 -0.00011 0.00006 -0.00005 2.68561 + R119 2.05814 0.00001 -0.00001 0.00001 0.00000 2.05814 + R120 2.59873 -0.00001 0.00005 -0.00003 0.00002 2.59875 + R121 2.05173 0.00003 0.00014 -0.00008 0.00006 2.05179 + R122 2.68415 0.00001 -0.00002 0.00002 0.00001 2.68416 + R123 2.67829 0.00002 0.00003 0.00001 0.00004 2.67833 + R124 2.05645 0.00003 -0.00003 0.00007 0.00003 2.05649 + R125 2.60336 0.00004 -0.00004 0.00004 0.00000 2.60336 + R126 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 + R127 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 + R128 2.06997 0.00001 0.00005 0.00001 0.00007 2.07004 + R129 2.07254 0.00004 -0.00009 0.00011 0.00002 2.07255 + R130 2.65969 -0.00007 0.00016 0.00015 0.00031 2.66000 + R131 3.02356 -0.01263 0.00000 0.00000 0.00000 3.02356 + R132 1.85257 0.00032 -0.00010 -0.00028 -0.00038 1.85220 + R133 2.05905 0.00006 0.00020 -0.00011 0.00009 2.05914 + R134 2.85491 0.00278 0.00089 -0.00043 0.00046 2.85537 + R135 2.83659 0.00006 0.00008 0.00004 0.00012 2.83672 + R136 2.86409 0.00323 -0.00022 -0.00042 -0.00063 2.86346 + R137 2.06812 -0.00001 0.00006 -0.00001 0.00004 2.06817 + R138 2.08092 -0.00010 -0.00001 -0.00020 -0.00021 2.08071 + R139 2.06431 0.00006 -0.00013 0.00012 -0.00001 2.06430 + R140 2.06557 0.00024 -0.00020 0.00038 0.00019 2.06576 + R141 2.07095 -0.00311 -0.00026 -0.00010 -0.00036 2.07059 + R142 2.06461 -0.00008 0.00010 -0.00020 -0.00010 2.06451 + R143 2.60023 -0.00005 -0.00005 0.00000 -0.00005 2.60018 + R144 2.05083 0.00005 0.00005 -0.00009 -0.00003 2.05080 + R145 2.05630 0.00004 -0.00001 0.00000 0.00000 2.05630 + R146 2.67571 0.00006 0.00005 -0.00001 0.00004 2.67575 + R147 2.60218 0.00004 0.00002 -0.00005 -0.00003 2.60215 + R148 2.05859 0.00000 -0.00002 0.00003 0.00001 2.05859 + R149 2.05694 0.00000 -0.00001 0.00001 0.00000 2.05694 + A1 2.09686 -0.00005 -0.00009 0.00008 -0.00002 2.09684 + A2 2.08716 0.00003 0.00006 -0.00002 0.00004 2.08720 + A3 2.09900 0.00002 0.00003 -0.00006 -0.00002 2.09897 + A4 2.08655 -0.00021 -0.00011 -0.00010 -0.00021 2.08633 + A5 2.12355 0.00010 0.00006 0.00002 0.00008 2.12362 + A6 2.07301 0.00011 0.00005 0.00008 0.00013 2.07314 + A7 2.11244 0.00035 0.00021 -0.00002 0.00019 2.11264 + A8 2.06502 0.00093 -0.00011 0.00053 0.00042 2.06544 + A9 2.10564 -0.00128 -0.00011 -0.00051 -0.00062 2.10502 + A10 2.06834 -0.00004 -0.00011 0.00019 0.00008 2.06842 + A11 2.10911 -0.00026 -0.00105 0.00010 -0.00095 2.10816 + A12 2.10094 0.00031 0.00112 -0.00028 0.00084 2.10178 + A13 2.11153 -0.00007 -0.00015 -0.00015 -0.00030 2.11124 + A14 2.06557 0.00000 -0.00001 -0.00001 -0.00003 2.06554 + A15 2.10609 0.00007 0.00016 0.00016 0.00032 2.10641 + A16 2.09003 0.00003 0.00024 -0.00001 0.00024 2.09027 + A17 2.09952 -0.00003 -0.00019 0.00001 -0.00018 2.09934 + A18 2.09361 0.00000 -0.00006 0.00000 -0.00006 2.09355 + A19 1.95812 -0.00093 -0.00072 -0.00014 -0.00085 1.95727 + A20 1.89092 0.00018 0.00007 -0.00005 0.00002 1.89094 + A21 1.85289 -0.00017 0.00038 -0.00028 0.00010 1.85299 + A22 1.97168 -0.00001 -0.00095 0.00032 -0.00063 1.97106 + A23 1.90098 0.00002 -0.00065 0.00028 -0.00037 1.90062 + A24 1.89595 -0.00015 0.00101 -0.00038 0.00063 1.89658 + A25 1.94950 0.00014 0.00010 0.00012 0.00022 1.94972 + A26 0.96470 0.00127 0.00024 0.00011 0.00035 0.96505 + A27 1.98591 -0.00087 0.00062 -0.00045 0.00017 1.98608 + A28 2.14288 0.00048 -0.00093 0.00053 -0.00040 2.14248 + A29 2.15437 0.00039 0.00032 -0.00007 0.00024 2.15462 + A30 2.05408 -0.00021 -0.00014 -0.00009 -0.00022 2.05386 + A31 2.17888 0.00037 -0.00151 0.00096 -0.00054 2.17833 + A32 2.04104 -0.00018 0.00073 -0.00070 0.00003 2.04106 + A33 1.99953 -0.00065 0.00110 -0.00046 0.00063 2.00016 + A34 2.19321 0.00131 0.00088 0.00018 0.00106 2.19427 + A35 1.97204 -0.00040 0.00106 0.00036 0.00141 1.97345 + A36 1.88331 0.00020 0.00007 -0.00028 -0.00021 1.88310 + A37 1.86436 0.00037 -0.00073 0.00030 -0.00043 1.86392 + A38 1.93571 -0.00073 0.00038 0.00003 0.00041 1.93612 + A39 1.90895 -0.00011 -0.00014 -0.00005 -0.00019 1.90876 + A40 1.94404 0.00016 0.00034 0.00019 0.00053 1.94457 + A41 1.92524 0.00013 0.00004 -0.00019 -0.00016 1.92508 + A42 1.98279 -0.00011 0.00032 -0.00009 0.00023 1.98303 + A43 1.89483 0.00009 0.00013 0.00020 0.00032 1.89516 + A44 1.88292 -0.00001 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 19:57:04 2021, MaxMem= 4294967296 cpu: 500.3 elap: 38.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 7.24D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.950234 -5.624446 -2.004028 + 2 6 0 -3.270165 -4.599431 -2.890972 + 3 6 0 -2.672662 -3.345432 -2.739037 + 4 6 0 -1.745625 -3.105960 -1.716307 + 5 6 0 -1.457461 -4.140573 -0.820977 + 6 6 0 -2.054346 -5.391760 -0.955568 + 7 1 0 -3.415900 -6.601441 -2.121118 + 8 1 0 -3.986847 -4.744035 -3.696591 + 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6.629847 -1.645482 2.159250 + 90 1 0 5.138186 -2.396282 2.743188 + 91 6 0 5.622247 -2.879553 0.673689 + 92 1 0 6.189162 -3.788216 0.911880 + 93 1 0 4.600537 -3.163015 0.397361 + 94 1 0 6.086145 -2.396782 -0.194910 + 95 8 0 4.628711 -0.143942 3.627972 + 96 6 0 3.231884 0.456367 -0.502437 + 97 6 0 2.555079 -0.734538 -0.323556 + 98 6 0 4.012488 0.634474 -1.678681 + 99 6 0 2.657253 -1.791286 -1.256434 + 100 1 0 1.938810 -0.883051 0.555750 + 101 6 0 4.101850 -0.360749 -2.623602 + 102 1 0 4.571794 1.557338 -1.815516 + 103 6 0 2.012642 -3.038420 -1.039661 + 104 6 0 3.436196 -1.603166 -2.441918 + 105 1 0 4.705894 -0.211906 -3.517560 + 106 6 0 2.111644 -4.047643 -1.968550 + 107 1 0 1.436617 -3.170525 -0.128827 + 108 6 0 3.512799 -2.662662 -3.384852 + 109 6 0 2.861580 -3.854828 -3.155643 + 110 1 0 1.602923 -4.994476 -1.798292 + 111 1 0 4.098288 -2.519389 -4.292221 + 112 1 0 2.925986 -4.658749 -3.886946 + 113 6 0 2.382296 3.388796 -0.704511 + 114 1 0 2.313386 2.588796 -1.449621 + 115 16 0 -1.073402 3.937251 1.790963 + 116 6 0 -0.970287 -1.806335 -1.661595 + 117 1 0 -0.018998 -1.998244 -2.172549 + 118 8 0 -0.599764 -1.427269 -0.357603 + 119 6 0 -1.722761 -0.618897 -2.425646 + 120 1 0 -1.916555 0.110578 -1.639743 + 121 6 0 -0.776290 -0.007730 -3.432513 + 122 6 0 -0.695034 -0.648076 -4.787775 + 123 1 0 -0.045237 -0.073623 -5.455261 + 124 1 0 -0.242788 -1.642070 -4.647084 + 125 1 0 -1.673885 -0.790211 -5.251394 + 126 6 0 0.542655 0.512524 -2.897923 + 127 1 0 1.403415 -0.030755 -3.296574 + 128 1 0 0.471979 1.538133 -3.277018 + 129 1 0 0.581957 0.501779 -1.806189 + 130 1 0 -1.400873 -1.118182 0.115010 + 131 6 0 2.153585 -2.749641 2.750841 + 132 6 0 2.423198 -4.087062 2.572336 + 133 1 0 2.959019 -2.037730 2.899819 + 134 1 0 3.452299 -4.440491 2.562020 + 135 6 0 0.056076 -4.582740 2.432147 + 136 6 0 1.364260 -5.011575 2.402546 + 137 1 0 -0.760150 -5.294936 2.317001 + 138 1 0 1.588889 -6.066677 2.257272 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0372808 0.0355423 0.0300734 + Leave Link 202 at Thu Oct 7 19:57:04 2021, MaxMem= 4294967296 cpu: 6.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13254.5554298724 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027871744 Hartrees. + Nuclear repulsion after empirical dispersion term = 13254.1526426980 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7260 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.26D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 628 + GePol: Fraction of low-weight points (<1% of avg) = 8.65% + GePol: Cavity surface area = 898.022 Ang**2 + GePol: Cavity volume = 1289.557 Ang**3 + Leave Link 301 at Thu Oct 7 19:57:04 2021, MaxMem= 4294967296 cpu: 1.8 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1211 1212 1218 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:57:16 2021, MaxMem= 4294967296 cpu: 184.0 elap: 11.9 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:57:17 2021, MaxMem= 4294967296 cpu: 6.9 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999997 0.000167 0.000588 0.002481 Ang= 0.29 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10206041611 + Leave Link 401 at Thu Oct 7 19:57:33 2021, MaxMem= 4294967296 cpu: 251.4 elap: 15.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158122800. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 7237. + Iteration 1 A*A^-1 deviation from orthogonality is 5.53D-15 for 4113 3642. + Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 7237. + Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 7017 5634. + E= -3705.21528157503 + DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21528157503 IErMin= 1 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.514 Goal= None Shift= 0.000 + RMSDP=1.65D-05 MaxDP=1.45D-03 OVMax= 1.56D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.65D-05 CP: 1.00D+00 + E= -3705.21545940529 Delta-E= -0.000177830265 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21545940529 IErMin= 2 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 1.04D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.603D-01 0.106D+01 + Coeff: -0.603D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=2.19D-04 DE=-1.78D-04 OVMax= 4.75D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.90D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21545999587 Delta-E= -0.000000590582 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21545999587 IErMin= 2 ErrMin= 2.01D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-01 0.620D+00 0.423D+00 + Coeff: -0.426D-01 0.620D+00 0.423D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.51D-04 DE=-5.91D-07 OVMax= 3.24D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.41D-07 CP: 1.00D+00 1.06D+00 5.39D-01 + E= -3705.21546168458 Delta-E= -0.000001688706 Rises=F Damp=F + DIIS: error= 6.12D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21546168458 IErMin= 4 ErrMin= 6.12D-06 + ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-01 0.198D+00 0.229D+00 0.588D+00 + Coeff: -0.150D-01 0.198D+00 0.229D+00 0.588D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.55D-07 MaxDP=3.56D-05 DE=-1.69D-06 OVMax= 9.64D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.61D-07 CP: 1.00D+00 1.07D+00 5.87D-01 7.48D-01 + E= -3705.21546178286 Delta-E= -0.000000098284 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21546178286 IErMin= 5 ErrMin= 3.35D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-02 0.234D-01 0.733D-01 0.362D+00 0.543D+00 + Coeff: -0.244D-02 0.234D-01 0.733D-01 0.362D+00 0.543D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=2.07D-05 DE=-9.83D-08 OVMax= 3.01D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.18D-07 CP: 1.00D+00 1.07D+00 5.90D-01 8.29D-01 6.63D-01 + E= -3705.21546180460 Delta-E= -0.000000021741 Rises=F Damp=F + DIIS: error= 1.57D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21546180460 IErMin= 6 ErrMin= 1.57D-06 + ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 2.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-03-0.886D-02 0.192D-01 0.157D+00 0.337D+00 0.496D+00 + Coeff: 0.208D-03-0.886D-02 0.192D-01 0.157D+00 0.337D+00 0.496D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.63D-08 MaxDP=8.16D-06 DE=-2.17D-08 OVMax= 1.40D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.55D-08 CP: 1.00D+00 1.07D+00 5.96D-01 8.37D-01 6.98D-01 + CP: 5.61D-01 + E= -3705.21546180730 Delta-E= -0.000000002696 Rises=F Damp=F + DIIS: error= 4.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21546180730 IErMin= 7 ErrMin= 4.77D-07 + ErrMax= 4.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 3.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D-03-0.809D-02 0.318D-02 0.515D-01 0.139D+00 0.295D+00 + Coeff-Com: 0.518D+00 + Coeff: 0.394D-03-0.809D-02 0.318D-02 0.515D-01 0.139D+00 0.295D+00 + Coeff: 0.518D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.90D-08 MaxDP=2.64D-06 DE=-2.70D-09 OVMax= 4.91D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.07D+00 5.97D-01 8.38D-01 7.02D-01 + CP: 5.96D-01 6.32D-01 + E= -3705.21546180805 Delta-E= -0.000000000753 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21546180805 IErMin= 8 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 3.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-03-0.327D-02-0.260D-03 0.105D-01 0.372D-01 0.999D-01 + Coeff-Com: 0.264D+00 0.592D+00 + Coeff: 0.178D-03-0.327D-02-0.260D-03 0.105D-01 0.372D-01 0.999D-01 + Coeff: 0.264D+00 0.592D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.10D-09 MaxDP=5.71D-07 DE=-7.53D-10 OVMax= 1.45D-06 + + Error on total polarization charges = 0.01463 + SCF Done: E(RB3LYP) = -3705.21546181 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0042 + KE= 3.689836214765D+03 PE=-3.516928970236D+04 EE= 1.452008538309D+04 + Leave Link 502 at Thu Oct 7 20:16:13 2021, MaxMem= 4294967296 cpu: 17330.0 elap: 1120.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 283 + Leave Link 701 at Thu Oct 7 20:16:35 2021, MaxMem= 4294967296 cpu: 327.4 elap: 21.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 20:16:35 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 20:20:41 2021, MaxMem= 4294967296 cpu: 3850.5 elap: 245.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.38957886D+00-1.12351574D-01-1.46071565D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000022287 -0.000042843 -0.000113443 + 2 6 -0.000021910 0.000118344 0.000031338 + 3 6 0.000185041 -0.000119209 0.000081565 + 4 6 -0.000009418 -0.000030299 0.000016523 + 5 6 -0.000025258 0.000059453 -0.000048583 + 6 6 0.000067352 -0.000019054 0.000053822 + 7 1 -0.000002291 0.000000760 -0.000006313 + 8 1 -0.000000038 -0.000008926 -0.000002889 + 9 1 -0.000032665 -0.000003153 0.000032856 + 10 1 0.000011882 -0.000018805 -0.000014993 + 11 8 -0.000040301 -0.000040065 0.000027930 + 12 6 0.000042650 0.000105875 -0.000206197 + 13 1 -0.000083652 -0.000012532 -0.000060058 + 14 1 -0.000008594 -0.000047223 0.000029621 + 15 17 0.025416697 -0.005054414 0.006431402 + 16 6 -0.000131583 0.000052217 0.000067795 + 17 7 0.000153611 -0.000283786 -0.000076775 + 18 1 0.000038230 0.000163046 0.000093042 + 19 7 -0.000018903 0.000054536 0.000237472 + 20 1 0.000063825 -0.000006011 0.000066193 + 21 6 -0.000001074 -0.000050261 -0.000274119 + 22 6 0.000016425 0.000015570 0.000022512 + 23 1 -0.000031129 0.000013859 0.000063026 + 24 6 -0.000048709 -0.000022811 -0.000042577 + 25 6 0.000007142 0.000004183 0.000010427 + 26 1 0.000029700 -0.000023760 0.000042163 + 27 1 0.000025493 -0.000007486 0.000002840 + 28 6 0.000019015 -0.000021037 -0.000008133 + 29 1 0.000005872 0.000000850 0.000002625 + 30 1 -0.000004617 0.000008123 -0.000010803 + 31 1 -0.000001326 0.000000303 -0.000003740 + 32 1 0.000001206 -0.000006934 -0.000012080 + 33 1 -0.000010888 -0.000011058 -0.000002882 + 34 1 -0.000004695 0.000010789 0.000001993 + 35 6 0.000039582 -0.000162392 0.000049233 + 36 1 0.000114545 0.000016737 0.000007185 + 37 6 0.000726483 0.000080542 0.000360013 + 38 6 0.000003524 0.000017366 -0.000090290 + 39 6 0.000013769 0.000004570 0.000070496 + 40 1 -0.000014861 -0.000005579 -0.000011381 + 41 1 -0.000018651 0.000004191 0.000010686 + 42 1 -0.000006492 -0.000007022 0.000010362 + 43 6 -0.000017073 -0.000017407 -0.000097381 + 44 1 0.000144786 -0.000025005 -0.000045334 + 45 1 0.000035615 -0.000009638 -0.000020510 + 46 1 -0.000007070 -0.000014117 0.000019374 + 47 6 0.000006742 0.000044674 -0.000002191 + 48 1 -0.000009894 -0.000005745 0.000002440 + 49 1 0.000014043 0.000016466 0.000008740 + 50 1 0.000004429 0.000004670 -0.000005957 + 51 8 -0.001366055 0.000428867 -0.000754131 + 52 6 0.000001661 0.000029668 0.000029855 + 53 6 0.000055236 -0.000004236 -0.000096434 + 54 6 0.000059158 0.000008240 0.000014309 + 55 6 -0.000024876 -0.000022859 0.000070724 + 56 1 -0.000000651 0.000018261 0.000003448 + 57 1 -0.000002589 -0.000020637 -0.000019826 + 58 1 -0.000013919 -0.000012962 0.000000027 + 59 1 -0.000007419 -0.000007180 0.000003247 + 60 1 0.000017548 0.000011677 -0.000000302 + 61 1 0.000006554 0.000010670 -0.000014072 + 62 7 -0.000145374 0.000045456 -0.000189744 + 63 6 0.000018795 0.000005319 -0.000007362 + 64 1 0.000015747 -0.000022929 0.000022100 + 65 1 -0.000003226 -0.000015116 0.000000897 + 66 1 -0.000002072 -0.000001118 0.000017475 + 67 6 0.000058775 -0.000052559 0.000015641 + 68 6 -0.000039268 -0.000039048 0.000006084 + 69 6 0.000080852 0.000089796 0.000000128 + 70 6 0.000024031 0.000028216 0.000006266 + 71 1 0.000008924 0.000006388 0.000003144 + 72 6 -0.000061151 -0.000024968 0.000032122 + 73 1 -0.000018463 0.000006935 0.000016768 + 74 6 0.000023645 0.000014514 0.000045893 + 75 1 -0.000040296 0.000020510 0.000015220 + 76 7 0.000184787 -0.000083653 -0.000126152 + 77 6 -0.000160579 0.000122747 -0.000036458 + 78 6 -0.000061920 -0.000000226 -0.000041993 + 79 6 -0.000133192 0.000053990 -0.000195875 + 80 6 -0.000002319 0.000054786 0.000100671 + 81 1 0.000037750 0.000004150 -0.000013831 + 82 6 -0.000056269 -0.000010884 0.000036675 + 83 1 0.000012657 0.000016664 -0.000007278 + 84 1 -0.000024907 0.000003036 0.000017582 + 85 1 -0.000026608 -0.000011540 -0.000030866 + 86 6 0.000187467 -0.000113783 0.000059757 + 87 8 0.000042912 -0.000062745 -0.000038588 + 88 6 -0.000074269 0.000069869 0.000012265 + 89 1 0.000010920 0.000004707 -0.000044784 + 90 1 0.000018136 -0.000012972 0.000020440 + 91 6 -0.000007439 -0.000041144 -0.000012758 + 92 1 0.000004984 0.000004081 0.000001279 + 93 1 0.000037249 -0.000027304 -0.000027937 + 94 1 0.000017468 0.000007939 0.000000310 + 95 8 -0.000078393 -0.000003737 0.000040065 + 96 6 0.000155627 -0.000176691 0.000228299 + 97 6 -0.000006293 0.000206817 -0.000106310 + 98 6 -0.000046110 -0.000000252 0.000019150 + 99 6 0.000038813 0.000031774 0.000146376 + 100 1 0.000037831 -0.000012595 -0.000056012 + 101 6 0.000049075 0.000017197 0.000034327 + 102 1 0.000061678 0.000034528 -0.000004291 + 103 6 -0.000010539 -0.000110739 -0.000094218 + 104 6 0.000083504 0.000088902 -0.000035523 + 105 1 0.000017945 -0.000005808 0.000018969 + 106 6 -0.000017356 0.000034186 0.000022380 + 107 1 -0.000005014 0.000033454 -0.000029520 + 108 6 -0.000045235 -0.000029066 -0.000022781 + 109 6 0.000020371 0.000007101 0.000000303 + 110 1 0.000002420 -0.000023500 -0.000017455 + 111 1 0.000018848 0.000020059 0.000010231 + 112 1 -0.000019835 -0.000018295 -0.000017683 + 113 6 0.000096371 0.000025567 0.000016259 + 114 1 -0.000016011 -0.000016969 -0.000015956 + 115 16 -0.000068048 -0.000011543 -0.000006482 + 116 6 0.004916957 0.010197317 0.006263301 + 117 1 -0.000015117 -0.000007020 0.000053105 + 118 8 -0.000362763 0.000473876 -0.000479958 + 119 6 -0.005519063 -0.009893955 -0.005799817 + 120 1 -0.000006033 -0.000001223 0.000004466 + 121 6 0.003477607 0.015300206 0.001723617 + 122 6 -0.000317810 -0.000141727 -0.000013517 + 123 1 0.000070469 0.000037399 0.000030348 + 124 1 0.000196041 0.000024146 -0.000017927 + 125 1 0.000051072 0.000056412 0.000062590 + 126 6 0.000020220 0.000093738 -0.000101704 + 127 1 -0.000144495 -0.000111944 0.000028708 + 128 1 -0.028590177 -0.010561390 -0.008465915 + 129 1 -0.000033821 -0.000057255 0.000035985 + 130 1 0.000871235 -0.000747960 0.000835683 + 131 6 -0.000024200 -0.000020353 0.000070558 + 132 6 -0.000031777 0.000042179 0.000084324 + 133 1 -0.000074631 0.000046071 -0.000011551 + 134 1 -0.000032714 -0.000012297 0.000000367 + 135 6 -0.000001463 -0.000008288 -0.000026199 + 136 6 0.000015057 0.000021501 0.000005522 + 137 1 -0.000007231 -0.000014654 0.000001697 + 138 1 0.000006314 -0.000004344 -0.000004792 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028590177 RMS 0.002356765 + Leave Link 716 at Thu Oct 7 20:20:41 2021, MaxMem= 4294967296 cpu: 1.4 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022287065 RMS 0.001125179 + Search for a local minimum. + Step number 46 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27649D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 45 + 46 + DE= -2.53D-05 DEPred=-1.94D-05 R= 1.31D+00 + TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 4.7475D-01 1.6137D-01 + Trust test= 1.31D+00 RLast= 5.38D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 + ITU= 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 + ITU= 0 1 0 0 -1 0 + Eigenvalues --- 0.00208 0.00230 0.00260 0.00273 0.00278 + Eigenvalues --- 0.00293 0.00339 0.00444 0.00480 0.00506 + Eigenvalues --- 0.00516 0.00601 0.00616 0.00686 0.00823 + Eigenvalues --- 0.00858 0.00868 0.00990 0.01034 0.01167 + Eigenvalues --- 0.01251 0.01343 0.01382 0.01404 0.01432 + Eigenvalues --- 0.01488 0.01492 0.01518 0.01566 0.01703 + Eigenvalues --- 0.01705 0.01766 0.01774 0.01789 0.01793 + Eigenvalues --- 0.01813 0.01821 0.01847 0.01851 0.01871 + Eigenvalues --- 0.01935 0.01954 0.01984 0.02000 0.02002 + Eigenvalues --- 0.02008 0.02013 0.02026 0.02050 0.02066 + Eigenvalues --- 0.02085 0.02099 0.02106 0.02113 0.02119 + Eigenvalues --- 0.02125 0.02132 0.02136 0.02146 0.02149 + Eigenvalues --- 0.02153 0.02156 0.02165 0.02171 0.02174 + Eigenvalues --- 0.02177 0.02183 0.02198 0.02215 0.02235 + Eigenvalues --- 0.02252 0.02263 0.02281 0.02304 0.02417 + Eigenvalues --- 0.02631 0.02697 0.02851 0.02950 0.03088 + Eigenvalues --- 0.03135 0.03311 0.03545 0.03610 0.03645 + Eigenvalues --- 0.03868 0.03969 0.04037 0.04118 0.04239 + Eigenvalues --- 0.04290 0.04421 0.04589 0.04630 0.04736 + Eigenvalues --- 0.04787 0.04833 0.04872 0.04917 0.04987 + Eigenvalues --- 0.05061 0.05108 0.05145 0.05179 0.05277 + Eigenvalues --- 0.05315 0.05333 0.05361 0.05401 0.05424 + Eigenvalues --- 0.05429 0.05459 0.05484 0.05540 0.05563 + Eigenvalues --- 0.05594 0.05600 0.05648 0.05680 0.05682 + Eigenvalues --- 0.05744 0.05765 0.05800 0.05807 0.05866 + Eigenvalues --- 0.05921 0.06080 0.06187 0.06338 0.06411 + Eigenvalues --- 0.06464 0.06797 0.06882 0.06993 0.07014 + Eigenvalues --- 0.07095 0.07223 0.07474 0.07579 0.07874 + Eigenvalues --- 0.07961 0.07971 0.07980 0.08198 0.08325 + Eigenvalues --- 0.08424 0.08467 0.08603 0.08837 0.09253 + Eigenvalues --- 0.09427 0.09678 0.10080 0.10749 0.11016 + Eigenvalues --- 0.11217 0.11249 0.11494 0.11797 0.11892 + Eigenvalues --- 0.12014 0.12465 0.13368 0.13623 0.13760 + Eigenvalues --- 0.14443 0.14964 0.15251 0.15690 0.15819 + Eigenvalues --- 0.15898 0.15936 0.15957 0.15975 0.15981 + Eigenvalues --- 0.15985 0.15989 0.15991 0.15996 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16006 + Eigenvalues --- 0.16007 0.16016 0.16018 0.16026 0.16028 + Eigenvalues --- 0.16045 0.16053 0.16071 0.16095 0.16191 + Eigenvalues --- 0.16381 0.17243 0.17360 0.18527 0.18685 + Eigenvalues --- 0.19166 0.19617 0.19933 0.20364 0.21111 + Eigenvalues --- 0.21352 0.21702 0.21990 0.21998 0.22004 + Eigenvalues --- 0.22010 0.22289 0.22353 0.22639 0.22679 + Eigenvalues --- 0.22710 0.23130 0.23368 0.23532 0.23631 + Eigenvalues --- 0.23778 0.24023 0.24291 0.24343 0.24538 + Eigenvalues --- 0.24665 0.24743 0.24786 0.24877 0.24943 + Eigenvalues --- 0.24987 0.25109 0.25176 0.25532 0.25739 + Eigenvalues --- 0.25992 0.26452 0.26566 0.27029 0.27458 + Eigenvalues --- 0.27856 0.28427 0.28552 0.28633 0.28680 + Eigenvalues --- 0.28839 0.29071 0.29248 0.29358 0.29433 + Eigenvalues --- 0.29495 0.29821 0.30056 0.30458 0.31113 + Eigenvalues --- 0.31478 0.31801 0.31966 0.32916 0.33140 + Eigenvalues --- 0.33521 0.33529 0.33600 0.33625 0.33708 + Eigenvalues --- 0.33755 0.33846 0.33875 0.33876 0.33885 + Eigenvalues --- 0.33898 0.33909 0.33926 0.33930 0.33943 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34022 0.34054 0.34062 0.34096 0.34105 + Eigenvalues --- 0.34109 0.34131 0.34132 0.34148 0.34159 + Eigenvalues --- 0.34178 0.34207 0.34211 0.34245 0.34252 + Eigenvalues --- 0.34294 0.34329 0.34338 0.34346 0.34397 + Eigenvalues --- 0.34497 0.34560 0.34597 0.34651 0.34715 + Eigenvalues --- 0.34842 0.34860 0.34887 0.34899 0.34900 + Eigenvalues --- 0.34923 0.34930 0.34983 0.34989 0.35006 + Eigenvalues --- 0.35014 0.35031 0.35037 0.35055 0.35118 + Eigenvalues --- 0.35124 0.35175 0.35255 0.35299 0.35480 + Eigenvalues --- 0.35494 0.35591 0.35652 0.35873 0.36003 + Eigenvalues --- 0.36588 0.36636 0.36718 0.36903 0.37184 + Eigenvalues --- 0.37391 0.38621 0.39000 0.39166 0.39433 + Eigenvalues --- 0.39825 0.39915 0.40251 0.40392 0.40788 + Eigenvalues --- 0.40923 0.41101 0.41845 0.41888 0.42008 + Eigenvalues --- 0.42209 0.42564 0.42711 0.42779 0.43073 + Eigenvalues --- 0.43226 0.43823 0.44292 0.44718 0.45418 + Eigenvalues --- 0.46231 0.46494 0.46939 0.47269 0.47756 + Eigenvalues --- 0.47837 0.47921 0.48230 0.48490 0.49029 + Eigenvalues --- 0.49090 0.49181 0.49654 0.49949 0.53230 + Eigenvalues --- 0.53575 0.54559 0.55268 0.57237 0.58798 + Eigenvalues --- 0.67615 0.77225 0.95266 0.99336 1.02124 + Eigenvalues --- 2.20488 2.97860 4.79669 11.75455 22.83020 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 + RFO step: Lambda=-3.35293207D-05. + NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -2.53D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1914541585D-02 NUsed= 9 OKEnD=T EnDIS=F + InvSVX: RCond= 9.08D-06 Info= 0 Equed=N FErr= 1.23D-12 BErr= 8.94D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.21889 0.47453 -0.66208 -0.35627 0.16896 + RFO-DIIS coefs: 0.04563 0.11976 0.07567 -0.08509 + Iteration 1 RMS(Cart)= 0.00587031 RMS(Int)= 0.00000928 + Iteration 2 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000367 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000367 + Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000020 + ITry= 1 IFail=0 DXMaxC= 4.72D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63187 0.00014 0.00017 0.00012 0.00030 2.63217 + R2 2.64293 -0.00001 -0.00021 -0.00005 -0.00026 2.64268 + R3 2.05718 0.00000 -0.00001 0.00000 -0.00001 2.05716 + R4 2.64062 -0.00010 -0.00027 -0.00012 -0.00039 2.64023 + R5 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 + R6 2.64745 -0.00057 0.00021 0.00004 0.00024 2.64769 + R7 2.59269 -0.00070 0.00018 0.00005 0.00024 2.59293 + R8 2.64229 -0.00001 -0.00030 0.00000 -0.00029 2.64200 + R9 2.86165 0.00017 -0.00012 -0.00017 -0.00029 2.86136 + R10 2.63199 0.00009 0.00021 0.00004 0.00025 2.63224 + R11 2.05070 -0.00001 -0.00004 0.00009 0.00005 2.05075 + R12 2.05677 0.00002 0.00002 0.00000 0.00003 2.05680 + R13 2.71650 -0.00019 0.00039 0.00016 0.00055 2.71705 + R14 2.07301 -0.00001 0.00003 -0.00015 -0.00012 2.07289 + R15 2.06566 -0.00002 0.00003 -0.00005 -0.00002 2.06564 + R16 2.87310 0.00040 0.00005 0.00008 0.00013 2.87323 + R17 5.44087 -0.00557 0.00116 -0.00148 -0.00031 5.44057 + R18 3.96843 -0.00722 0.00000 0.00000 0.00000 3.96842 + R19 5.01856 0.00418 -0.00238 0.00054 -0.00184 5.01672 + R20 3.96842 0.02229 0.00000 0.00000 0.00000 3.96843 + R21 2.56200 -0.00011 0.00047 0.00018 0.00065 2.56266 + R22 2.56713 -0.00039 -0.00107 0.00025 -0.00082 2.56631 + R23 3.20995 0.00000 0.00015 -0.00001 0.00013 3.21008 + R24 1.91917 0.00002 -0.00001 -0.00001 -0.00002 1.91915 + R25 2.74144 -0.00035 -0.00045 0.00028 -0.00017 2.74126 + R26 1.92154 0.00007 -0.00010 0.00020 0.00010 1.92164 + R27 2.76269 -0.00029 -0.00049 -0.00004 -0.00053 2.76216 + R28 2.90988 -0.00004 0.00038 -0.00013 0.00024 2.91012 + R29 2.06050 -0.00004 0.00002 -0.00004 -0.00003 2.06047 + R30 2.91770 -0.00056 -0.00009 0.00012 0.00003 2.91773 + R31 2.88423 0.00005 0.00002 -0.00004 -0.00001 2.88421 + R32 2.08122 0.00005 -0.00007 0.00010 0.00003 2.08126 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2.90400 + R51 2.07406 0.00001 -0.00005 0.00003 -0.00002 2.07404 + R52 2.07416 -0.00001 0.00000 0.00000 -0.00001 2.07415 + R53 2.07355 0.00000 -0.00001 0.00001 0.00000 2.07355 + R54 2.07403 -0.00014 0.00028 -0.00012 0.00016 2.07419 + R55 2.06730 0.00002 0.00000 0.00005 0.00005 2.06735 + R56 2.07472 0.00000 -0.00008 0.00003 -0.00005 2.07467 + R57 2.07430 0.00000 -0.00002 0.00000 -0.00002 2.07428 + R58 2.07167 0.00000 0.00004 -0.00003 0.00001 2.07168 + R59 2.07424 0.00000 0.00002 -0.00001 0.00001 2.07425 + R60 3.57200 0.00029 0.00422 0.00111 0.00533 3.57733 + R61 2.93525 -0.00002 -0.00008 -0.00002 -0.00009 2.93515 + R62 2.82466 -0.00030 0.00006 -0.00007 -0.00002 2.82465 + R63 2.89628 0.00006 -0.00022 0.00022 0.00000 2.89628 + R64 2.89393 0.00007 0.00014 0.00002 0.00016 2.89409 + R65 2.88546 0.00002 0.00010 -0.00012 -0.00002 2.88544 + R66 2.07451 0.00001 0.00003 0.00004 0.00007 2.07458 + R67 2.06718 -0.00002 -0.00005 -0.00001 -0.00005 2.06713 + R68 2.79491 -0.00002 0.00014 0.00001 0.00015 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0.00002 2.07449 + R105 2.06984 0.00000 0.00002 -0.00001 0.00001 2.06985 + R106 2.85704 0.00000 -0.00005 0.00006 0.00001 2.85705 + R107 2.07336 -0.00001 0.00002 -0.00001 0.00001 2.07337 + R108 2.07061 0.00003 -0.00007 0.00003 -0.00004 2.07057 + R109 2.07245 -0.00001 0.00000 -0.00001 0.00000 2.07244 + R110 2.61050 -0.00016 -0.00004 -0.00009 -0.00013 2.61038 + R111 2.68887 -0.00003 -0.00014 0.00002 -0.00013 2.68875 + R112 2.67075 -0.00007 -0.00015 0.00021 0.00007 2.67082 + R113 2.04843 0.00007 -0.00002 -0.00001 -0.00002 2.04841 + R114 2.59886 0.00004 0.00001 0.00000 0.00001 2.59886 + R115 2.05557 -0.00001 -0.00003 0.00001 -0.00001 2.05556 + R116 2.68438 0.00002 -0.00003 0.00010 0.00006 2.68444 + R117 2.70403 -0.00006 0.00007 -0.00006 0.00002 2.70405 + R118 2.68561 0.00005 -0.00013 0.00003 -0.00010 2.68551 + R119 2.05814 0.00000 0.00001 0.00000 0.00001 2.05815 + R120 2.59875 -0.00002 0.00006 -0.00004 0.00002 2.59877 + R121 2.05179 0.00002 0.00007 -0.00014 -0.00007 2.05172 + R122 2.68416 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0.00023 0.00066 -0.01784 + D400 3.12187 -0.00001 0.00058 0.00024 0.00082 3.12269 + D401 -0.01488 0.00003 0.00004 -0.00029 -0.00025 -0.01513 + D402 3.13647 0.00001 -0.00022 0.00012 -0.00009 3.13638 + D403 3.12549 0.00001 0.00020 -0.00029 -0.00009 3.12540 + D404 -0.00634 -0.00001 -0.00006 0.00013 0.00007 -0.00628 + D405 0.01864 0.00000 -0.00010 -0.00005 -0.00015 0.01849 + D406 -3.13276 0.00002 0.00016 -0.00047 -0.00031 -3.13306 + D407 -3.12512 -0.00004 -0.00028 0.00033 0.00004 -3.12507 + D408 0.00667 -0.00002 -0.00002 -0.00009 -0.00011 0.00656 + Item Value Threshold Converged? + Maximum Force 0.004057 0.000450 NO + RMS Force 0.000276 0.000300 YES + Maximum Displacement 0.047215 0.001800 NO + RMS Displacement 0.005863 0.001200 NO + Predicted change in Energy=-1.523088D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 20:20:45 2021, MaxMem= 4294967296 cpu: 44.6 elap: 3.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.05D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.012517 -5.589838 -2.008339 + 2 6 0 -3.320827 -4.560845 -2.895042 + 3 6 0 -2.707092 -3.314825 -2.744051 + 4 6 0 -1.775375 -3.087113 -1.722714 + 5 6 0 -1.498689 -4.125111 -0.827924 + 6 6 0 -2.111966 -5.368597 -0.961580 + 7 1 0 -3.490802 -6.560822 -2.124493 + 8 1 0 -4.040675 -4.696376 -3.699407 + 9 1 0 -0.793084 -3.938731 -0.024762 + 10 1 0 -1.883646 -6.165684 -0.256485 + 11 8 0 -3.050965 -2.309054 -3.611741 + 12 6 0 -3.082578 -1.024796 -2.966016 + 13 1 0 -3.791204 -1.076034 -2.130267 + 14 1 0 -3.462778 -0.319685 -3.709729 + 15 17 0 -1.512963 1.945703 -3.758185 + 16 6 0 -1.105359 3.149805 0.294865 + 17 7 0 -2.216303 2.517471 -0.157866 + 18 1 0 -2.180768 2.107436 -1.086299 + 19 7 0 -0.051486 3.085658 -0.559236 + 20 1 0 -0.246847 2.614127 -1.438756 + 21 6 0 1.026032 4.067984 -0.661559 + 22 6 0 0.782898 4.905756 -1.930627 + 23 1 0 0.950443 4.710872 0.215857 + 24 6 0 3.543277 4.318007 -1.124318 + 25 6 0 1.929264 5.856420 -2.264625 + 26 1 0 0.631951 4.221061 -2.779971 + 27 1 0 -0.161581 5.449215 -1.799069 + 28 6 0 3.234078 5.075840 -2.412697 + 29 1 0 4.460023 3.723508 -1.223406 + 30 1 0 3.733540 5.041736 -0.322594 + 31 1 0 1.694974 6.406419 -3.185319 + 32 1 0 2.037506 6.607605 -1.466976 + 33 1 0 4.068006 5.747614 -2.654065 + 34 1 0 3.145543 4.368112 -3.252046 + 35 6 0 -3.385906 2.219891 0.646967 + 36 1 0 -3.335274 2.899862 1.496752 + 37 6 0 -3.272877 0.766005 1.122748 + 38 6 0 -4.710061 2.532412 -0.115656 + 39 6 0 -5.893301 2.221044 0.813378 + 40 1 0 -5.930168 1.158447 1.085600 + 41 1 0 -5.842829 2.812143 1.736830 + 42 1 0 -6.837236 2.467958 0.311354 + 43 6 0 -4.849954 1.715504 -1.407630 + 44 1 0 -4.030202 1.909954 -2.111156 + 45 1 0 -4.877379 0.641427 -1.201650 + 46 1 0 -5.781944 1.993192 -1.917138 + 47 6 0 -4.705477 4.031927 -0.451774 + 48 1 0 -4.611642 4.641790 0.456038 + 49 1 0 -3.872103 4.287347 -1.116677 + 50 1 0 -5.640737 4.307893 -0.955717 + 51 8 0 -3.006711 -0.123043 0.295620 + 52 6 0 -3.335832 -0.903514 2.939939 + 53 6 0 -3.652727 1.485110 3.508514 + 54 6 0 -3.683564 -0.717581 4.442267 + 55 6 0 -3.279773 0.715930 4.773706 + 56 1 0 -4.703789 1.801148 3.532995 + 57 1 0 -3.021845 2.364312 3.348630 + 58 1 0 -4.767613 -0.840590 4.571267 + 59 1 0 -3.183040 -1.471333 5.057576 + 60 1 0 -3.795152 1.110477 5.655809 + 61 1 0 -2.201909 0.785979 4.959705 + 62 7 0 -3.451212 0.495901 2.427521 + 63 6 0 -4.363262 -1.822647 2.270179 + 64 1 0 -4.087964 -2.055511 1.239548 + 65 1 0 -4.459316 -2.754988 2.838119 + 66 1 0 -5.342053 -1.328674 2.274877 + 67 6 0 -1.892179 -1.392230 2.790017 + 68 6 0 -1.608551 -2.733233 2.640875 + 69 6 0 -0.807853 -0.473841 2.880826 + 70 6 0 -0.274031 -3.212913 2.603858 + 71 1 0 -2.408871 -3.462003 2.543599 + 72 6 0 0.496079 -0.906027 2.874041 + 73 1 0 -1.003066 0.593449 2.940388 + 74 6 0 0.804410 -2.285749 2.748070 + 75 1 0 1.307417 -0.183093 2.948768 + 76 7 0 2.769217 2.700315 0.557061 + 77 6 0 3.254054 1.405609 0.607355 + 78 6 0 2.925451 3.304658 1.812555 + 79 6 0 3.708500 1.178139 1.907251 + 80 6 0 3.480763 2.370580 2.652456 + 81 1 0 3.736801 2.525358 3.693739 + 82 6 0 2.552261 4.708252 2.160833 + 83 1 0 2.923008 4.916892 3.170025 + 84 1 0 2.995076 5.451950 1.487924 + 85 1 0 1.465263 4.851458 2.166922 + 86 6 0 4.430067 0.020023 2.437508 + 87 8 0 4.882670 -0.802995 1.467394 + 88 6 0 5.605919 -1.989528 1.858064 + 89 1 0 6.621998 -1.693314 2.149527 + 90 1 0 5.126501 -2.433818 2.736974 + 91 6 0 5.601912 -2.919201 0.665802 + 92 1 0 6.164064 -3.831459 0.901543 + 93 1 0 4.577668 -3.196297 0.392497 + 94 1 0 6.065934 -2.438639 -0.203953 + 95 8 0 4.631227 -0.181619 3.625079 + 96 6 0 3.235108 0.434572 -0.502600 + 97 6 0 2.549121 -0.751329 -0.325983 + 98 6 0 4.018480 0.608374 -1.677567 + 99 6 0 2.645321 -1.808015 -1.259620 + 100 1 0 1.930439 -0.896277 0.552208 + 101 6 0 4.102663 -0.386816 -2.623004 + 102 1 0 4.583506 1.527922 -1.813160 + 103 6 0 1.991637 -3.050815 -1.044926 + 104 6 0 3.428504 -1.624836 -2.443092 + 105 1 0 4.709131 -0.241443 -3.515898 + 106 6 0 2.086922 -4.060699 -1.973500 + 107 1 0 1.411490 -3.178859 -0.136172 + 108 6 0 3.501004 -2.684832 -3.385787 + 109 6 0 2.841712 -3.872880 -3.158308 + 110 1 0 1.571667 -5.004276 -1.804636 + 111 1 0 4.089925 -2.545289 -4.291514 + 112 1 0 2.903427 -4.677403 -3.889183 + 113 6 0 2.404483 3.373455 -0.699198 + 114 1 0 2.329627 2.575310 -1.445715 + 115 16 0 -1.046425 3.940478 1.797182 + 116 6 0 -0.984721 -1.796865 -1.669519 + 117 1 0 -0.037497 -1.999347 -2.183988 + 118 8 0 -0.605782 -1.423030 -0.366307 + 119 6 0 -1.725751 -0.598799 -2.428144 + 120 1 0 -1.910605 0.128904 -1.638345 + 121 6 0 -0.775296 0.006384 -3.434328 + 122 6 0 -0.705018 -0.628852 -4.792802 + 123 1 0 -0.047614 -0.060942 -5.458437 + 124 1 0 -0.269306 -1.630855 -4.658199 + 125 1 0 -1.686657 -0.752685 -5.255916 + 126 6 0 0.550101 0.511017 -2.902007 + 127 1 0 1.403746 -0.043420 -3.300854 + 128 1 0 0.490960 1.537080 -3.281400 + 129 1 0 0.591370 0.500068 -1.810428 + 130 1 0 -1.404181 -1.113556 0.110194 + 131 6 0 2.137024 -2.772579 2.742146 + 132 6 0 2.396882 -4.111766 2.562517 + 133 1 0 2.947774 -2.066512 2.890222 + 134 1 0 3.423416 -4.472547 2.551003 + 135 6 0 0.026139 -4.590454 2.424115 + 136 6 0 1.331197 -5.028536 2.392920 + 137 1 0 -0.795214 -5.296772 2.309152 + 138 1 0 1.548169 -6.085106 2.246662 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0372970 0.0355289 0.0300649 + Leave Link 202 at Thu Oct 7 20:20:45 2021, MaxMem= 4294967296 cpu: 4.4 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13254.1834606869 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027473716 Hartrees. + Nuclear repulsion after empirical dispersion term = 13253.7807133153 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7251 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.67D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 617 + GePol: Fraction of low-weight points (<1% of avg) = 8.51% + GePol: Cavity surface area = 897.989 Ang**2 + GePol: Cavity volume = 1289.419 Ang**3 + Leave Link 301 at Thu Oct 7 20:20:45 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1228 1221 1224 1227 1228 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 20:21:04 2021, MaxMem= 4294967296 cpu: 272.6 elap: 18.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 20:21:05 2021, MaxMem= 4294967296 cpu: 12.9 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999993 -0.001052 -0.000225 0.003601 Ang= -0.43 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10210619710 + Leave Link 401 at Thu Oct 7 20:21:35 2021, MaxMem= 4294967296 cpu: 442.6 elap: 30.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157731003. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.15D-14 for 4292. + Iteration 1 A*A^-1 deviation from orthogonality is 6.72D-15 for 4300 3486. + Iteration 1 A^-1*A deviation from unit magnitude is 2.15D-14 for 4292. + Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 7247 7065. + E= -3705.21528403287 + DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21528403287 IErMin= 1 ErrMin= 2.43D-04 + ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.06D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.58D-05 MaxDP=1.53D-03 OVMax= 2.20D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.58D-05 CP: 1.00D+00 + E= -3705.21548068179 Delta-E= -0.000196648925 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21548068179 IErMin= 2 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 1.06D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.623D-01 0.106D+01 + Coeff: -0.623D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.16D-06 MaxDP=2.86D-04 DE=-1.97D-04 OVMax= 6.68D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.00D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21548159477 Delta-E= -0.000000912976 Rises=F Damp=F + DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21548159477 IErMin= 3 ErrMin= 3.30D-05 + ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 1.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.455D-01 0.639D+00 0.407D+00 + Coeff: -0.455D-01 0.639D+00 0.407D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.86D-04 DE=-9.13D-07 OVMax= 4.51D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.08D+00 5.75D-01 + E= -3705.21548358475 Delta-E= -0.000001989982 Rises=F Damp=F + DIIS: error= 5.52D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21548358475 IErMin= 4 ErrMin= 5.52D-06 + ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 1.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.125D+00 0.176D+00 0.709D+00 + Coeff: -0.109D-01 0.125D+00 0.176D+00 0.709D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.05D-07 MaxDP=2.96D-05 DE=-1.99D-06 OVMax= 8.83D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.51D-07 CP: 1.00D+00 1.08D+00 6.13D-01 8.36D-01 + E= -3705.21548364967 Delta-E= -0.000000064920 Rises=F Damp=F + DIIS: error= 2.42D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21548364967 IErMin= 5 ErrMin= 2.42D-06 + ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 7.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.802D-03-0.409D-02 0.513D-01 0.399D+00 0.555D+00 + Coeff: -0.802D-03-0.409D-02 0.513D-01 0.399D+00 0.555D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=1.65D-05 DE=-6.49D-08 OVMax= 4.71D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.13D-07 CP: 1.00D+00 1.08D+00 6.17D-01 9.13D-01 6.56D-01 + E= -3705.21548366639 Delta-E= -0.000000016720 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21548366639 IErMin= 6 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 1.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.675D-03-0.164D-01 0.139D-01 0.178D+00 0.358D+00 0.466D+00 + Coeff: 0.675D-03-0.164D-01 0.139D-01 0.178D+00 0.358D+00 0.466D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.12D-08 MaxDP=7.08D-06 DE=-1.67D-08 OVMax= 1.64D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.27D-08 CP: 1.00D+00 1.08D+00 6.24D-01 9.10D-01 6.87D-01 + CP: 4.83D-01 + E= -3705.21548366942 Delta-E= -0.000000003027 Rises=F Damp=F + DIIS: error= 4.65D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21548366942 IErMin= 7 ErrMin= 4.65D-07 + ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 3.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-03-0.933D-02 0.305D-02 0.637D-01 0.153D+00 0.273D+00 + Coeff-Com: 0.515D+00 + Coeff: 0.474D-03-0.933D-02 0.305D-02 0.637D-01 0.153D+00 0.273D+00 + Coeff: 0.515D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.68D-08 MaxDP=2.83D-06 DE=-3.03D-09 OVMax= 3.35D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.12D-08 CP: 1.00D+00 1.08D+00 6.24D-01 9.12D-01 6.90D-01 + CP: 5.28D-01 6.58D-01 + E= -3705.21548366910 Delta-E= 0.000000000317 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21548366942 IErMin= 8 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-03-0.316D-02-0.478D-04 0.131D-01 0.403D-01 0.937D-01 + Coeff-Com: 0.284D+00 0.572D+00 + Coeff: 0.178D-03-0.316D-02-0.478D-04 0.131D-01 0.403D-01 0.937D-01 + Coeff: 0.284D+00 0.572D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.85D-09 MaxDP=8.26D-07 DE= 3.17D-10 OVMax= 1.26D-06 + + Error on total polarization charges = 0.01463 + SCF Done: E(RB3LYP) = -3705.21548367 A.U. after 8 cycles + NFock= 8 Conv=0.59D-08 -V/T= 2.0042 + KE= 3.689836899201D+03 PE=-3.516855140660D+04 EE= 1.451971831042D+04 + Leave Link 502 at Thu Oct 7 20:40:10 2021, MaxMem= 4294967296 cpu: 16699.8 elap: 1115.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 284 + Leave Link 701 at Thu Oct 7 20:40:53 2021, MaxMem= 4294967296 cpu: 627.6 elap: 42.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 20:40:53 2021, MaxMem= 4294967296 cpu: 4.0 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 20:45:19 2021, MaxMem= 4294967296 cpu: 3934.4 elap: 265.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.39428384D+00-1.12567584D-01-1.46459002D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000005479 0.000004550 -0.000030738 + 2 6 0.000010705 0.000026047 -0.000004995 + 3 6 0.000069446 0.000024798 0.000060378 + 4 6 0.000086026 -0.000001162 0.000138432 + 5 6 -0.000032855 0.000004288 -0.000053283 + 6 6 0.000015981 -0.000018767 -0.000025691 + 7 1 0.000003082 0.000001807 -0.000005781 + 8 1 -0.000001873 -0.000008824 -0.000000911 + 9 1 -0.000030392 -0.000026206 -0.000001059 + 10 1 0.000001372 -0.000007596 -0.000010953 + 11 8 -0.000017134 -0.000012304 -0.000076246 + 12 6 0.000060778 0.000064782 -0.000064133 + 13 1 -0.000107076 -0.000042003 -0.000035415 + 14 1 -0.000023204 -0.000033341 0.000029007 + 15 17 0.025545162 -0.004899805 0.006376559 + 16 6 0.000217885 -0.000006884 -0.000013007 + 17 7 -0.000056213 -0.000277699 -0.000163413 + 18 1 -0.000038840 0.000223347 0.000079600 + 19 7 -0.000072139 -0.000173665 0.000304101 + 20 1 0.000061154 0.000057896 0.000096545 + 21 6 -0.000009971 0.000042644 -0.000191967 + 22 6 -0.000006062 0.000012084 0.000001147 + 23 1 -0.000029575 0.000022557 0.000075680 + 24 6 -0.000059348 -0.000033027 -0.000080181 + 25 6 0.000026244 0.000006435 0.000017397 + 26 1 0.000006472 -0.000035691 0.000032296 + 27 1 0.000023820 -0.000007611 0.000001434 + 28 6 0.000014076 -0.000028687 -0.000000359 + 29 1 -0.000005742 -0.000002602 0.000004531 + 30 1 -0.000015126 -0.000012093 0.000054570 + 31 1 -0.000005952 0.000001636 -0.000006814 + 32 1 0.000002351 -0.000001403 -0.000004152 + 33 1 -0.000008418 -0.000006443 -0.000000909 + 34 1 0.000002393 0.000008559 -0.000000037 + 35 6 0.000039110 0.000056662 -0.000103087 + 36 1 0.000097294 0.000040930 -0.000004912 + 37 6 0.000763096 0.000025485 0.000167734 + 38 6 0.000006273 -0.000022169 -0.000022208 + 39 6 -0.000000884 0.000000792 0.000076069 + 40 1 -0.000007830 -0.000008473 -0.000001667 + 41 1 -0.000016505 0.000004951 0.000003136 + 42 1 0.000003286 -0.000010741 -0.000002559 + 43 6 0.000014961 -0.000005307 -0.000114756 + 44 1 0.000208718 -0.000007861 -0.000067643 + 45 1 0.000036608 0.000043734 -0.000029220 + 46 1 -0.000003463 0.000004535 0.000035957 + 47 6 0.000002164 0.000013691 0.000014697 + 48 1 -0.000004417 -0.000003521 -0.000001529 + 49 1 0.000015414 0.000016233 0.000000466 + 50 1 -0.000001903 0.000001606 -0.000000688 + 51 8 -0.001354346 0.000264368 -0.000668594 + 52 6 0.000011163 0.000019180 0.000063537 + 53 6 0.000109661 0.000028182 -0.000012024 + 54 6 0.000087627 0.000005944 0.000017607 + 55 6 -0.000031301 -0.000021761 0.000068630 + 56 1 -0.000008573 0.000013896 0.000013898 + 57 1 -0.000026374 -0.000014667 0.000008827 + 58 1 -0.000022929 -0.000015595 -0.000010438 + 59 1 -0.000014471 -0.000001421 0.000005164 + 60 1 0.000014801 0.000009483 -0.000005232 + 61 1 -0.000006294 0.000006408 0.000002677 + 62 7 -0.000347912 0.000016936 -0.000057211 + 63 6 0.000034545 -0.000023389 0.000016409 + 64 1 0.000009741 -0.000014135 0.000020450 + 65 1 -0.000000884 -0.000004755 0.000008394 + 66 1 0.000001268 -0.000004880 0.000008837 + 67 6 0.000031326 -0.000028508 0.000014536 + 68 6 0.000004738 -0.000022777 0.000012915 + 69 6 0.000045253 0.000083341 -0.000008839 + 70 6 0.000025578 0.000013626 0.000020395 + 71 1 -0.000010232 -0.000005613 0.000022865 + 72 6 -0.000022425 -0.000006517 0.000005743 + 73 1 0.000023223 0.000019747 0.000014880 + 74 6 -0.000011929 -0.000001200 0.000034918 + 75 1 -0.000022762 0.000019312 0.000014602 + 76 7 0.000025561 -0.000130224 -0.000027708 + 77 6 -0.000026211 0.000088541 -0.000061668 + 78 6 0.000004253 0.000056397 -0.000086375 + 79 6 -0.000074212 0.000018563 -0.000164512 + 80 6 -0.000031554 0.000006145 0.000094637 + 81 1 0.000024299 0.000016926 -0.000005432 + 82 6 -0.000024022 0.000009572 0.000023505 + 83 1 0.000016689 0.000018298 -0.000011999 + 84 1 0.000000022 -0.000010662 -0.000038062 + 85 1 -0.000027683 -0.000025275 -0.000038909 + 86 6 -0.000057600 0.000059022 0.000029188 + 87 8 0.000123090 -0.000153573 0.000009158 + 88 6 -0.000072033 0.000094745 0.000009293 + 89 1 0.000015680 0.000000508 -0.000050256 + 90 1 0.000008704 -0.000035581 0.000027640 + 91 6 -0.000015449 -0.000038342 -0.000012982 + 92 1 0.000005760 0.000003768 0.000000032 + 93 1 0.000045003 -0.000021341 -0.000026426 + 94 1 0.000014942 0.000005250 -0.000000733 + 95 8 0.000036660 -0.000041440 0.000001056 + 96 6 0.000169462 -0.000075966 0.000174421 + 97 6 -0.000003595 0.000151506 -0.000088259 + 98 6 -0.000014558 0.000020112 0.000074574 + 99 6 0.000032038 -0.000009447 0.000134218 + 100 1 0.000031015 0.000003050 -0.000048989 + 101 6 0.000021190 0.000060436 0.000024600 + 102 1 0.000026309 0.000012079 -0.000016654 + 103 6 0.000016430 -0.000063957 -0.000057086 + 104 6 0.000099434 0.000057572 -0.000049768 + 105 1 0.000018315 -0.000011876 0.000015491 + 106 6 0.000006376 0.000035869 0.000014260 + 107 1 -0.000018497 0.000008878 -0.000054853 + 108 6 -0.000028314 -0.000027785 -0.000013307 + 109 6 0.000009875 0.000007753 0.000004356 + 110 1 -0.000005626 -0.000018203 -0.000012389 + 111 1 0.000015851 0.000016484 0.000009546 + 112 1 -0.000014170 -0.000013365 -0.000010577 + 113 6 0.000075008 0.000037928 0.000021370 + 114 1 -0.000011073 -0.000010265 0.000004928 + 115 16 -0.000090888 0.000018306 -0.000026597 + 116 6 0.004639700 0.010286016 0.006125537 + 117 1 -0.000063856 0.000030966 0.000037765 + 118 8 -0.000282884 0.000230300 -0.000425209 + 119 6 -0.005209400 -0.010076873 -0.005873978 + 120 1 -0.000037023 0.000007405 0.000090769 + 121 6 0.003507656 0.015301904 0.001877433 + 122 6 -0.000164415 0.000009018 0.000014214 + 123 1 0.000042565 0.000009264 0.000011954 + 124 1 0.000090410 -0.000013827 -0.000068648 + 125 1 0.000042351 0.000018757 0.000049868 + 126 6 -0.000198553 -0.000158225 -0.000169217 + 127 1 -0.000121420 -0.000060820 0.000105058 + 128 1 -0.028675601 -0.010614054 -0.008364992 + 129 1 0.000048801 0.000018765 -0.000024035 + 130 1 0.000881118 -0.000555338 0.000622030 + 131 6 -0.000009630 0.000004279 0.000102572 + 132 6 -0.000032686 0.000046441 0.000091386 + 133 1 -0.000060250 0.000046162 -0.000020380 + 134 1 -0.000032937 -0.000007189 0.000006111 + 135 6 0.000004631 0.000005760 -0.000018055 + 136 6 0.000002432 0.000008853 -0.000005502 + 137 1 -0.000005815 -0.000007966 0.000001354 + 138 1 0.000005402 -0.000001376 0.000000861 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028675601 RMS 0.002360225 + Leave Link 716 at Thu Oct 7 20:45:19 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022349206 RMS 0.001133222 + Search for a local minimum. + Step number 47 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .30488D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 45 + 46 47 + DE= -2.19D-05 DEPred=-1.52D-05 R= 1.44D+00 + TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 4.7475D-01 1.2171D-01 + Trust test= 1.44D+00 RLast= 4.06D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 + ITU= -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 + ITU= 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00183 0.00254 0.00264 0.00272 0.00275 + Eigenvalues --- 0.00323 0.00343 0.00429 0.00476 0.00506 + Eigenvalues --- 0.00516 0.00602 0.00619 0.00687 0.00818 + Eigenvalues --- 0.00857 0.00864 0.00975 0.01003 0.01182 + Eigenvalues --- 0.01239 0.01344 0.01382 0.01403 0.01423 + Eigenvalues --- 0.01454 0.01494 0.01510 0.01561 0.01699 + Eigenvalues --- 0.01727 0.01764 0.01779 0.01788 0.01792 + Eigenvalues --- 0.01811 0.01819 0.01846 0.01848 0.01865 + Eigenvalues --- 0.01930 0.01955 0.01983 0.02000 0.02001 + Eigenvalues --- 0.02008 0.02014 0.02026 0.02050 0.02066 + Eigenvalues --- 0.02084 0.02097 0.02105 0.02113 0.02118 + Eigenvalues --- 0.02124 0.02134 0.02137 0.02143 0.02149 + Eigenvalues --- 0.02153 0.02157 0.02165 0.02171 0.02174 + Eigenvalues --- 0.02177 0.02183 0.02200 0.02214 0.02234 + Eigenvalues --- 0.02247 0.02263 0.02277 0.02310 0.02421 + Eigenvalues --- 0.02663 0.02706 0.02861 0.02953 0.03101 + Eigenvalues --- 0.03141 0.03286 0.03550 0.03599 0.03640 + Eigenvalues --- 0.03918 0.03955 0.04098 0.04151 0.04242 + Eigenvalues --- 0.04297 0.04486 0.04586 0.04661 0.04734 + Eigenvalues --- 0.04786 0.04844 0.04879 0.04900 0.05001 + Eigenvalues --- 0.05058 0.05112 0.05146 0.05195 0.05270 + Eigenvalues --- 0.05319 0.05336 0.05360 0.05393 0.05424 + Eigenvalues --- 0.05430 0.05457 0.05488 0.05540 0.05567 + Eigenvalues --- 0.05589 0.05609 0.05653 0.05682 0.05691 + Eigenvalues --- 0.05746 0.05786 0.05799 0.05808 0.05881 + Eigenvalues --- 0.05930 0.06083 0.06125 0.06283 0.06413 + Eigenvalues --- 0.06562 0.06812 0.06882 0.06981 0.07001 + Eigenvalues --- 0.07081 0.07195 0.07484 0.07580 0.07873 + Eigenvalues --- 0.07964 0.07970 0.08001 0.08228 0.08331 + Eigenvalues --- 0.08430 0.08467 0.08630 0.08847 0.09255 + Eigenvalues --- 0.09414 0.09672 0.10064 0.10766 0.10963 + Eigenvalues --- 0.11211 0.11249 0.11508 0.11819 0.12012 + Eigenvalues --- 0.12070 0.12482 0.13365 0.13632 0.13778 + Eigenvalues --- 0.14488 0.14949 0.15283 0.15695 0.15812 + Eigenvalues --- 0.15915 0.15932 0.15963 0.15978 0.15980 + Eigenvalues --- 0.15982 0.15989 0.15992 0.15995 0.15997 + Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 + Eigenvalues --- 0.16009 0.16017 0.16025 0.16027 0.16033 + Eigenvalues --- 0.16051 0.16069 0.16081 0.16091 0.16182 + Eigenvalues --- 0.16375 0.17153 0.17392 0.18506 0.18577 + Eigenvalues --- 0.19190 0.19650 0.20040 0.20356 0.20938 + Eigenvalues --- 0.21319 0.21698 0.21995 0.21997 0.22002 + Eigenvalues --- 0.22014 0.22291 0.22356 0.22641 0.22679 + Eigenvalues --- 0.22716 0.23228 0.23391 0.23518 0.23632 + Eigenvalues --- 0.23773 0.23994 0.24294 0.24333 0.24528 + Eigenvalues --- 0.24663 0.24735 0.24786 0.24863 0.24937 + Eigenvalues --- 0.24984 0.25097 0.25200 0.25538 0.25749 + Eigenvalues --- 0.26099 0.26433 0.26568 0.27234 0.27455 + Eigenvalues --- 0.27926 0.28555 0.28568 0.28661 0.28677 + Eigenvalues --- 0.28897 0.29070 0.29217 0.29365 0.29443 + Eigenvalues --- 0.29553 0.29802 0.30114 0.30512 0.31119 + Eigenvalues --- 0.31468 0.31805 0.32112 0.32889 0.33141 + Eigenvalues --- 0.33521 0.33528 0.33600 0.33652 0.33698 + Eigenvalues --- 0.33756 0.33866 0.33876 0.33884 0.33898 + Eigenvalues --- 0.33909 0.33924 0.33926 0.33935 0.33943 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34023 0.34054 0.34064 0.34097 0.34107 + Eigenvalues --- 0.34113 0.34130 0.34133 0.34147 0.34159 + Eigenvalues --- 0.34177 0.34206 0.34210 0.34249 0.34256 + Eigenvalues --- 0.34301 0.34325 0.34346 0.34358 0.34417 + Eigenvalues --- 0.34502 0.34563 0.34601 0.34632 0.34720 + Eigenvalues --- 0.34843 0.34876 0.34887 0.34899 0.34904 + Eigenvalues --- 0.34928 0.34960 0.34984 0.34989 0.35008 + Eigenvalues --- 0.35014 0.35026 0.35041 0.35053 0.35111 + Eigenvalues --- 0.35119 0.35166 0.35258 0.35317 0.35475 + Eigenvalues --- 0.35501 0.35591 0.35606 0.35979 0.36040 + Eigenvalues --- 0.36544 0.36643 0.36715 0.36809 0.37279 + Eigenvalues --- 0.37438 0.38623 0.39034 0.39162 0.39413 + Eigenvalues --- 0.39859 0.39875 0.40235 0.40383 0.40861 + Eigenvalues --- 0.40968 0.41176 0.41851 0.41898 0.42009 + Eigenvalues --- 0.42223 0.42559 0.42691 0.42770 0.43071 + Eigenvalues --- 0.43242 0.43925 0.44297 0.44718 0.45359 + Eigenvalues --- 0.46153 0.46614 0.46930 0.47299 0.47774 + Eigenvalues --- 0.47832 0.47957 0.48256 0.48699 0.49030 + Eigenvalues --- 0.49090 0.49196 0.49687 0.49934 0.53351 + Eigenvalues --- 0.54470 0.54696 0.55294 0.57292 0.59962 + Eigenvalues --- 0.68679 0.76847 0.90213 0.95321 1.00765 + Eigenvalues --- 2.16159 2.97084 4.74507 11.40274 22.77986 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 + RFO step: Lambda=-2.42744591D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.19D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1451215333D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 4.18D-06 Info= 0 Equed=N FErr= 7.49D-13 BErr= 1.03D-16 + DidBck=F Rises=F RFO-DIIS coefs: 1.49436 -0.22366 -0.23859 -0.05466 -0.03448 + RFO-DIIS coefs: -0.24300 0.28691 0.07696 0.01031 -0.07416 + Iteration 1 RMS(Cart)= 0.00506196 RMS(Int)= 0.00000764 + Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000253 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 + Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000051 + ITry= 1 IFail=0 DXMaxC= 3.78D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63217 0.00006 0.00022 0.00002 0.00023 2.63240 + R2 2.64268 0.00006 -0.00024 0.00004 -0.00020 2.64247 + R3 2.05716 0.00000 -0.00001 0.00000 -0.00001 2.05715 + R4 2.64023 -0.00005 -0.00029 -0.00001 -0.00030 2.63994 + R5 2.05586 0.00000 0.00000 -0.00001 -0.00001 2.05585 + R6 2.64769 -0.00062 0.00020 -0.00006 0.00014 2.64784 + R7 2.59293 -0.00080 0.00008 -0.00011 -0.00002 2.59290 + R8 2.64200 0.00007 -0.00028 0.00010 -0.00018 2.64182 + R9 2.86136 0.00021 -0.00003 -0.00005 -0.00008 2.86128 + R10 2.63224 0.00006 0.00021 0.00000 0.00022 2.63246 + R11 2.05075 0.00002 -0.00003 0.00005 0.00002 2.05077 + R12 2.05680 0.00001 0.00003 0.00000 0.00002 2.05682 + R13 2.71705 -0.00037 0.00051 -0.00018 0.00033 2.71738 + R14 2.07289 -0.00005 -0.00009 -0.00007 -0.00016 2.07274 + R15 2.06564 -0.00001 -0.00001 0.00000 -0.00001 2.06563 + R16 2.87323 0.00040 0.00005 -0.00012 -0.00007 2.87316 + R17 5.44057 -0.00556 -0.00067 0.00014 -0.00052 5.44004 + R18 3.96842 -0.00722 0.00000 0.00000 0.00000 3.96842 + R19 5.01672 0.00423 -0.00156 -0.00005 -0.00163 5.01509 + R20 3.96843 0.02235 0.00000 0.00000 0.00000 3.96843 + R21 2.56266 -0.00042 0.00051 -0.00021 0.00030 2.56295 + R22 2.56631 -0.00022 -0.00078 0.00032 -0.00046 2.56585 + R23 3.21008 0.00004 0.00006 0.00004 0.00011 3.21019 + R24 1.91915 -0.00001 0.00004 -0.00008 -0.00004 1.91910 + R25 2.74126 -0.00035 -0.00030 0.00019 -0.00011 2.74116 + R26 1.92164 0.00008 0.00004 0.00013 0.00017 1.92181 + R27 2.76216 -0.00025 -0.00050 0.00008 -0.00042 2.76174 + R28 2.91012 -0.00007 0.00030 -0.00008 0.00022 2.91034 + R29 2.06047 -0.00005 -0.00002 -0.00004 -0.00006 2.06041 + R30 2.91773 -0.00063 -0.00016 0.00006 -0.00010 2.91763 + R31 2.88421 0.00004 0.00002 -0.00004 -0.00002 2.88419 + R32 2.08126 0.00005 0.00002 0.00006 0.00008 2.08134 + R33 2.07414 0.00001 0.00000 0.00002 0.00002 2.07416 + R34 2.88444 0.00007 -0.00006 0.00001 -0.00005 2.88439 + R35 2.07325 0.00001 -0.00006 0.00004 -0.00003 2.07323 + R36 2.07246 -0.00004 0.00009 -0.00007 0.00001 2.07247 + R37 2.90905 -0.00005 0.00009 0.00001 0.00011 2.90915 + R38 2.88687 0.00034 -0.00002 0.00001 -0.00001 2.88687 + R39 2.07446 -0.00001 0.00002 -0.00002 0.00000 2.07446 + R40 2.08062 0.00000 0.00001 0.00000 0.00002 2.08064 + R41 2.07438 0.00000 0.00001 0.00001 0.00001 2.07439 + R42 2.08147 -0.00001 0.00000 -0.00001 -0.00001 2.08146 + R43 2.05890 0.00002 -0.00004 0.00005 0.00001 2.05891 + R44 2.89870 -0.00009 -0.00040 0.00011 -0.00028 2.89842 + R45 2.94740 0.00015 -0.00017 0.00024 0.00007 2.94747 + R46 2.34919 0.00011 -0.00007 -0.00018 -0.00025 2.34894 + R47 2.54039 -0.00051 0.00063 -0.00022 0.00041 2.54080 + R48 2.90312 -0.00006 -0.00004 -0.00006 -0.00010 2.90303 + R49 2.90066 -0.00013 0.00010 -0.00010 0.00000 2.90065 + R50 2.90400 0.00003 0.00011 -0.00006 0.00005 2.90405 + R51 2.07404 0.00001 -0.00002 0.00001 0.00000 2.07403 + R52 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 + R53 2.07355 0.00000 -0.00002 0.00000 -0.00001 2.07353 + R54 2.07419 -0.00021 0.00018 -0.00017 0.00001 2.07420 + R55 2.06735 -0.00003 0.00001 -0.00005 -0.00004 2.06730 + R56 2.07467 0.00002 -0.00007 0.00006 -0.00002 2.07465 + R57 2.07428 0.00000 -0.00002 0.00000 -0.00002 2.07426 + R58 2.07168 -0.00001 0.00003 -0.00002 0.00001 2.07169 + R59 2.07425 0.00000 0.00002 -0.00001 0.00001 2.07426 + R60 3.57733 0.00030 0.00207 0.00120 0.00328 3.58060 + R61 2.93515 -0.00003 -0.00009 0.00002 -0.00007 2.93509 + R62 2.82465 -0.00043 -0.00002 0.00001 -0.00001 2.82464 + R63 2.89628 0.00008 -0.00005 0.00021 0.00015 2.89643 + R64 2.89409 0.00000 0.00002 -0.00006 -0.00004 2.89405 + R65 2.88544 0.00006 -0.00003 -0.00004 -0.00007 2.88537 + R66 2.07458 0.00000 0.00007 -0.00001 0.00006 2.07464 + R67 2.06713 0.00001 -0.00004 0.00002 -0.00002 2.06712 + R68 2.79506 -0.00013 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0.97581 + D382 1.03638 0.00152 0.00623 0.00031 0.00654 1.04292 + D383 3.08969 0.00156 0.00853 0.00006 0.00858 3.09827 + D384 -1.12756 0.00152 0.00789 -0.00005 0.00784 -1.11973 + D385 3.06232 0.00012 0.00559 0.00045 0.00603 3.06835 + D386 -1.16756 0.00017 0.00789 0.00019 0.00808 -1.15948 + D387 0.89837 0.00013 0.00725 0.00008 0.00733 0.90570 + D388 -0.72494 -0.00164 0.00688 0.00049 0.00738 -0.71756 + D389 1.32836 -0.00159 0.00918 0.00024 0.00943 1.33779 + D390 -2.88889 -0.00163 0.00854 0.00013 0.00868 -2.88021 + D391 2.01956 -0.00122 -0.00264 -0.00144 -0.00408 2.01549 + D392 -2.18242 -0.00249 -0.00288 -0.00074 -0.00362 -2.18604 + D393 -0.14468 -0.00119 -0.00197 -0.00164 -0.00361 -0.14828 + D394 -0.48187 0.00014 -0.00329 -0.00147 -0.00476 -0.48663 + D395 1.59933 -0.00114 -0.00353 -0.00077 -0.00430 1.59503 + D396 -2.64611 0.00016 -0.00262 -0.00167 -0.00429 -2.65040 + D397 3.13214 -0.00001 0.00005 0.00013 0.00019 3.13233 + D398 -0.01051 -0.00003 0.00026 -0.00005 0.00021 -0.01030 + D399 -0.01784 0.00001 0.00068 -0.00002 0.00065 -0.01718 + D400 3.12269 -0.00001 0.00088 -0.00020 0.00068 3.12337 + D401 -0.01513 0.00003 -0.00014 0.00013 -0.00001 -0.01515 + D402 3.13638 0.00001 -0.00015 0.00001 -0.00014 3.13624 + D403 3.12540 0.00002 0.00007 -0.00006 0.00001 3.12541 + D404 -0.00628 -0.00001 0.00005 -0.00017 -0.00012 -0.00639 + D405 0.01849 0.00000 -0.00013 -0.00007 -0.00020 0.01829 + D406 -3.13306 0.00002 -0.00012 0.00004 -0.00007 -3.13314 + D407 -3.12507 -0.00005 -0.00011 -0.00012 -0.00023 -3.12530 + D408 0.00656 -0.00002 -0.00010 0.00000 -0.00010 0.00646 + Item Value Threshold Converged? + Maximum Force 0.004376 0.000450 NO + RMS Force 0.000305 0.000300 NO + Maximum Displacement 0.037751 0.001800 NO + RMS Displacement 0.005060 0.001200 NO + Predicted change in Energy=-1.151766D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 20:45:57 2021, MaxMem= 4294967296 cpu: 517.3 elap: 37.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.41D-02 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.084793 -5.553239 -2.006941 + 2 6 0 -3.378419 -4.520717 -2.894719 + 3 6 0 -2.746696 -3.283753 -2.744926 + 4 6 0 -1.811589 -3.068547 -1.723870 + 5 6 0 -1.549446 -4.109516 -0.828301 + 6 6 0 -2.180888 -5.344140 -0.960721 + 7 1 0 -3.577165 -6.517286 -2.121950 + 8 1 0 -4.100390 -4.646644 -3.698737 + 9 1 0 -0.840502 -3.932736 -0.025896 + 10 1 0 -1.964081 -6.143877 -0.254973 + 11 8 0 -3.075892 -2.273230 -3.612767 + 12 6 0 -3.091083 -0.989281 -2.965448 + 13 1 0 -3.798953 -1.033111 -2.128746 + 14 1 0 -3.463700 -0.279024 -3.708097 + 15 17 0 -1.484640 1.962905 -3.754567 + 16 6 0 -1.072997 3.158245 0.297906 + 17 7 0 -2.190144 2.537239 -0.155708 + 18 1 0 -2.159068 2.129648 -1.085350 + 19 7 0 -0.020929 3.086809 -0.557457 + 20 1 0 -0.221323 2.618737 -1.437797 + 21 6 0 1.065937 4.058620 -0.658135 + 22 6 0 0.830567 4.900748 -1.925922 + 23 1 0 0.996742 4.700936 0.220187 + 24 6 0 3.585454 4.284484 -1.121473 + 25 6 0 1.986217 5.840510 -2.258730 + 26 1 0 0.672256 4.218989 -2.776344 + 27 1 0 -0.108473 5.453230 -1.792921 + 28 6 0 3.283082 5.047135 -2.408597 + 29 1 0 4.496107 3.680952 -1.221977 + 30 1 0 3.783527 5.005175 -0.318895 + 31 1 0 1.757151 6.394454 -3.178372 + 32 1 0 2.102251 6.589126 -1.459750 + 33 1 0 4.123630 5.710814 -2.649429 + 34 1 0 3.187044 4.341584 -3.248947 + 35 6 0 -3.363401 2.250169 0.647521 + 36 1 0 -3.307151 2.928389 1.498358 + 37 6 0 -3.265446 0.794944 1.122069 + 38 6 0 -4.683327 2.577458 -0.116314 + 39 6 0 -5.870986 2.280252 0.811636 + 40 1 0 -5.919839 1.218481 1.085187 + 41 1 0 -5.814929 2.871900 1.734414 + 42 1 0 -6.811531 2.536977 0.308187 + 43 6 0 -4.831382 1.761233 -1.407808 + 44 1 0 -4.008004 1.944004 -2.110239 + 45 1 0 -4.873357 0.687909 -1.200481 + 46 1 0 -5.758772 2.050235 -1.919396 + 47 6 0 -4.661204 4.076623 -0.453408 + 48 1 0 -4.560064 4.685859 0.454027 + 49 1 0 -3.824996 4.321868 -1.118593 + 50 1 0 -5.593276 4.363205 -0.957343 + 51 8 0 -3.006776 -0.096039 0.294848 + 52 6 0 -3.346367 -0.875360 2.937788 + 53 6 0 -3.643648 1.515388 3.508060 + 54 6 0 -3.694400 -0.687875 4.439817 + 55 6 0 -3.279121 0.741922 4.773052 + 56 1 0 -4.692009 1.840467 3.531238 + 57 1 0 -3.005012 2.389280 3.349916 + 58 1 0 -4.779599 -0.801985 4.567296 + 59 1 0 -3.200988 -1.446365 5.055058 + 60 1 0 -3.792572 1.140043 5.654686 + 61 1 0 -2.201009 0.802824 4.960822 + 62 7 0 -3.449051 0.525434 2.426455 + 63 6 0 -4.380632 -1.785210 2.265691 + 64 1 0 -4.105575 -2.020170 1.235417 + 65 1 0 -4.485866 -2.716964 2.832996 + 66 1 0 -5.355064 -1.282684 2.268776 + 67 6 0 -1.906746 -1.376104 2.789008 + 68 6 0 -1.633929 -2.719348 2.639632 + 69 6 0 -0.815031 -0.466611 2.880712 + 70 6 0 -0.303343 -3.209867 2.603030 + 71 1 0 -2.440206 -3.441451 2.541772 + 72 6 0 0.485376 -0.909412 2.874381 + 73 1 0 -1.001413 0.602253 2.940281 + 74 6 0 0.782541 -2.291532 2.748005 + 75 1 0 1.302514 -0.193078 2.949694 + 76 7 0 2.796254 2.673293 0.559050 + 77 6 0 3.269450 1.374276 0.607419 + 78 6 0 2.960254 3.275139 1.814768 + 79 6 0 3.723725 1.141338 1.906385 + 80 6 0 3.508554 2.335355 2.652884 + 81 1 0 3.767273 2.486717 3.694010 + 82 6 0 2.601181 4.682000 2.164621 + 83 1 0 2.975960 4.886618 3.173147 + 84 1 0 3.049654 5.421801 1.491132 + 85 1 0 1.515628 4.835570 2.173090 + 86 6 0 4.434092 -0.024795 2.434240 + 87 8 0 4.876533 -0.851374 1.462474 + 88 6 0 5.588741 -2.045390 1.850766 + 89 1 0 6.608232 -1.759432 2.140576 + 90 1 0 5.106581 -2.485604 2.730233 + 91 6 0 5.573242 -2.974033 0.657809 + 92 1 0 6.127556 -3.891601 0.891484 + 93 1 0 4.545815 -3.241509 0.386855 + 94 1 0 6.039463 -2.497066 -0.212742 + 95 8 0 4.635810 -0.229434 3.621192 + 96 6 0 3.238979 0.404068 -0.503217 + 97 6 0 2.540648 -0.774469 -0.326587 + 98 6 0 4.023698 0.570245 -1.678338 + 99 6 0 2.626029 -1.832085 -1.260350 + 100 1 0 1.920748 -0.913201 0.551724 + 101 6 0 4.097688 -0.425706 -2.623804 + 102 1 0 4.597110 1.484532 -1.814199 + 103 6 0 1.960326 -3.068457 -1.045373 + 104 6 0 3.411489 -1.657009 -2.443501 + 105 1 0 4.705257 -0.286430 -3.516926 + 106 6 0 2.047104 -4.079948 -1.973046 + 107 1 0 1.377843 -3.189978 -0.137285 + 108 6 0 3.474852 -2.718352 -3.385347 + 109 6 0 2.804664 -3.900170 -3.157326 + 110 1 0 1.523253 -5.018718 -1.803658 + 111 1 0 4.065606 -2.584872 -4.290795 + 112 1 0 2.860003 -4.706053 -3.887218 + 113 6 0 2.437525 3.350797 -0.696718 + 114 1 0 2.354795 2.553794 -1.443630 + 115 16 0 -1.005732 3.945374 1.801799 + 116 6 0 -1.003551 -1.789142 -1.671213 + 117 1 0 -0.059227 -2.004026 -2.186060 + 118 8 0 -0.619426 -1.421103 -0.367694 + 119 6 0 -1.728710 -0.580475 -2.428358 + 120 1 0 -1.904148 0.147897 -1.637009 + 121 6 0 -0.771470 0.013941 -3.433766 + 122 6 0 -0.711141 -0.620157 -4.793346 + 123 1 0 -0.042285 -0.063656 -5.457174 + 124 1 0 -0.296576 -1.631154 -4.660237 + 125 1 0 -1.694534 -0.723258 -5.258065 + 126 6 0 0.560514 0.501714 -2.902931 + 127 1 0 1.406645 -0.065499 -3.300303 + 128 1 0 0.515268 1.527544 -3.284628 + 129 1 0 0.602063 0.492798 -1.811427 + 130 1 0 -1.414902 -1.107006 0.110320 + 131 6 0 2.111198 -2.789147 2.742534 + 132 6 0 2.360278 -4.130348 2.562850 + 133 1 0 2.927611 -2.089622 2.890576 + 134 1 0 3.383841 -4.499493 2.551855 + 135 6 0 -0.014222 -4.589762 2.422983 + 136 6 0 1.287259 -5.038371 2.392482 + 137 1 0 -0.841127 -5.289436 2.307195 + 138 1 0 1.495733 -6.096628 2.246052 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373214 0.0355168 0.0300595 + Leave Link 202 at Thu Oct 7 20:45:58 2021, MaxMem= 4294967296 cpu: 4.8 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13254.5631690538 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027716668 Hartrees. + Nuclear repulsion after empirical dispersion term = 13254.1603973871 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7271 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.13D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 620 + GePol: Fraction of low-weight points (<1% of avg) = 8.53% + GePol: Cavity surface area = 897.997 Ang**2 + GePol: Cavity volume = 1289.195 Ang**3 + Leave Link 301 at Thu Oct 7 20:45:59 2021, MaxMem= 4294967296 cpu: 7.4 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1218 1221 1224 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 20:46:55 2021, MaxMem= 4294967296 cpu: 703.6 elap: 55.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 20:46:56 2021, MaxMem= 4294967296 cpu: 13.1 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999987 -0.000286 -0.000038 0.004997 Ang= -0.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10215836924 + Leave Link 401 at Thu Oct 7 20:47:54 2021, MaxMem= 4294967296 cpu: 689.4 elap: 57.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158602323. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1819. + Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 7264 7173. + Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 1819. + Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 7264 7173. + E= -3705.21536118707 + DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21536118707 IErMin= 1 ErrMin= 1.71D-04 + ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 8.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.65D-03 OVMax= 1.74D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.37D-05 CP: 1.00D+00 + E= -3705.21550205098 Delta-E= -0.000140863918 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21550205098 IErMin= 2 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 8.20D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.646D-01 0.106D+01 + Coeff: -0.646D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.30D-06 MaxDP=1.91D-04 DE=-1.41D-04 OVMax= 4.31D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.13D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21550285313 Delta-E= -0.000000802145 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21550285313 IErMin= 3 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-07 BMatP= 8.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-01 0.620D+00 0.422D+00 + Coeff: -0.426D-01 0.620D+00 0.422D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=1.15D-04 DE=-8.02D-07 OVMax= 3.01D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.56D-07 CP: 1.00D+00 1.07D+00 5.74D-01 + E= -3705.21550374140 Delta-E= -0.000000888274 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21550374140 IErMin= 4 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 8.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.941D-02 0.116D+00 0.207D+00 0.686D+00 + Coeff: -0.941D-02 0.116D+00 0.207D+00 0.686D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=2.58D-05 DE=-8.88D-07 OVMax= 8.20D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.37D-07 CP: 1.00D+00 1.07D+00 6.42D-01 8.08D-01 + E= -3705.21550378923 Delta-E= -0.000000047829 Rises=F Damp=F + DIIS: error= 1.97D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21550378923 IErMin= 5 ErrMin= 1.97D-06 + ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 5.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.640D-03-0.345D-02 0.748D-01 0.407D+00 0.522D+00 + Coeff: -0.640D-03-0.345D-02 0.748D-01 0.407D+00 0.522D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=1.35D-05 DE=-4.78D-08 OVMax= 3.48D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.32D-08 CP: 1.00D+00 1.07D+00 6.40D-01 8.84D-01 6.07D-01 + E= -3705.21550380148 Delta-E= -0.000000012249 Rises=F Damp=F + DIIS: error= 9.87D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21550380148 IErMin= 6 ErrMin= 9.87D-07 + ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.575D-03-0.145D-01 0.247D-01 0.178D+00 0.324D+00 0.486D+00 + Coeff: 0.575D-03-0.145D-01 0.247D-01 0.178D+00 0.324D+00 0.486D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.28D-08 MaxDP=6.15D-06 DE=-1.22D-08 OVMax= 9.51D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.53D-08 CP: 1.00D+00 1.07D+00 6.48D-01 8.79D-01 6.51D-01 + CP: 5.00D-01 + E= -3705.21550380318 Delta-E= -0.000000001695 Rises=F Damp=F + DIIS: error= 4.01D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21550380318 IErMin= 7 ErrMin= 4.01D-07 + ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D-03-0.860D-02 0.693D-02 0.639D-01 0.141D+00 0.297D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.424D-03-0.860D-02 0.693D-02 0.639D-01 0.141D+00 0.297D+00 + Coeff: 0.499D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=1.94D-06 DE=-1.70D-09 OVMax= 2.70D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.65D-09 CP: 1.00D+00 1.07D+00 6.49D-01 8.80D-01 6.49D-01 + CP: 5.50D-01 6.36D-01 + E= -3705.21550380255 Delta-E= 0.000000000629 Rises=F Damp=F + DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21550380318 IErMin= 8 ErrMin= 1.25D-07 + ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-03-0.282D-02 0.799D-03 0.130D-01 0.364D-01 0.992D-01 + Coeff-Com: 0.259D+00 0.595D+00 + Coeff: 0.155D-03-0.282D-02 0.799D-03 0.130D-01 0.364D-01 0.992D-01 + Coeff: 0.259D+00 0.595D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.35D-09 MaxDP=6.62D-07 DE= 6.29D-10 OVMax= 1.09D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21550380 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0042 + KE= 3.689838352129D+03 PE=-3.516932003255D+04 EE= 1.452010577924D+04 + Leave Link 502 at Thu Oct 7 21:06:25 2021, MaxMem= 4294967296 cpu: 16809.9 elap: 1111.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 280 + Leave Link 701 at Thu Oct 7 21:06:50 2021, MaxMem= 4294967296 cpu: 387.1 elap: 25.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 21:06:50 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 21:10:58 2021, MaxMem= 4294967296 cpu: 3715.0 elap: 247.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.40541771D+00-9.91468565D-02-1.46824359D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000044782 0.000037614 0.000036208 + 2 6 0.000028223 -0.000067668 -0.000033838 + 3 6 -0.000029247 0.000086739 0.000023108 + 4 6 0.000091821 0.000002164 0.000210135 + 5 6 -0.000015913 -0.000066665 -0.000033368 + 6 6 -0.000037694 -0.000003059 -0.000077511 + 7 1 0.000007310 0.000000713 -0.000002295 + 8 1 -0.000002016 -0.000006563 0.000001247 + 9 1 -0.000032422 -0.000032320 -0.000029439 + 10 1 -0.000009981 -0.000000082 -0.000006627 + 11 8 0.000005644 0.000008413 -0.000137011 + 12 6 0.000078068 0.000105004 0.000097066 + 13 1 -0.000071330 -0.000017257 -0.000012907 + 14 1 -0.000029290 -0.000005604 0.000003294 + 15 17 0.025652012 -0.004740340 0.006332234 + 16 6 0.000473823 0.000065159 -0.000016402 + 17 7 -0.000094253 -0.000335504 -0.000191639 + 18 1 -0.000079601 0.000207597 0.000088779 + 19 7 -0.000128710 -0.000321892 0.000366620 + 20 1 0.000014532 0.000105292 0.000097266 + 21 6 -0.000057423 0.000079798 -0.000142320 + 22 6 -0.000015011 -0.000012438 -0.000015115 + 23 1 -0.000014069 0.000036266 0.000036541 + 24 6 -0.000036432 -0.000039970 -0.000085289 + 25 6 0.000030808 0.000005011 0.000012050 + 26 1 -0.000003391 -0.000035363 0.000016848 + 27 1 0.000010249 0.000002732 0.000003314 + 28 6 0.000000962 -0.000026370 0.000008311 + 29 1 -0.000016502 -0.000007664 0.000005257 + 30 1 -0.000014629 -0.000018478 0.000070393 + 31 1 -0.000005779 0.000001282 -0.000007671 + 32 1 0.000002321 0.000003186 0.000003505 + 33 1 -0.000000323 0.000002650 0.000003358 + 34 1 0.000005239 0.000001082 -0.000001859 + 35 6 -0.000014178 0.000215290 -0.000214926 + 36 1 0.000060576 0.000070473 0.000006374 + 37 6 0.000930874 -0.000002705 0.000039736 + 38 6 -0.000012036 -0.000049549 0.000053874 + 39 6 -0.000027183 0.000008788 0.000038826 + 40 1 -0.000006266 -0.000019395 0.000005685 + 41 1 -0.000005939 0.000007562 0.000004446 + 42 1 0.000008908 -0.000013388 -0.000005817 + 43 6 0.000053825 -0.000016433 -0.000124959 + 44 1 0.000199052 0.000005227 -0.000091170 + 45 1 0.000013909 0.000026916 -0.000006774 + 46 1 0.000002096 0.000025484 0.000028516 + 47 6 0.000005813 0.000003486 0.000012038 + 48 1 -0.000007439 0.000003478 -0.000006877 + 49 1 0.000027706 0.000026812 -0.000003888 + 50 1 -0.000004274 -0.000002932 -0.000003300 + 51 8 -0.001388577 0.000223857 -0.000603742 + 52 6 0.000043532 0.000006365 0.000122174 + 53 6 0.000110424 0.000016285 0.000038558 + 54 6 0.000106495 -0.000000146 0.000035802 + 55 6 -0.000034688 -0.000009116 0.000026360 + 56 1 -0.000026732 0.000005174 0.000013742 + 57 1 -0.000029995 -0.000009483 -0.000000997 + 58 1 -0.000019982 -0.000013129 -0.000015412 + 59 1 -0.000015952 0.000005560 0.000005319 + 60 1 0.000009245 0.000001668 -0.000008762 + 61 1 -0.000013615 -0.000000011 0.000013338 + 62 7 -0.000384922 0.000034503 0.000030345 + 63 6 0.000020573 -0.000041414 0.000023425 + 64 1 0.000005810 0.000002818 -0.000011139 + 65 1 -0.000001526 0.000002311 0.000001136 + 66 1 0.000005118 -0.000005449 0.000002905 + 67 6 -0.000015877 -0.000014777 0.000010403 + 68 6 0.000041492 -0.000001429 0.000007698 + 69 6 -0.000015140 0.000062749 -0.000005564 + 70 6 0.000019995 -0.000005989 0.000018506 + 71 1 -0.000010959 -0.000016124 0.000025323 + 72 6 -0.000001639 0.000013439 0.000019151 + 73 1 0.000034386 0.000007183 -0.000006726 + 74 6 -0.000028126 -0.000019721 0.000024364 + 75 1 -0.000032635 0.000008371 0.000019317 + 76 7 -0.000026691 -0.000112203 0.000049243 + 77 6 0.000097622 0.000015961 -0.000048022 + 78 6 -0.000034222 0.000085760 -0.000061416 + 79 6 -0.000049906 0.000003109 -0.000122479 + 80 6 0.000037317 -0.000056790 0.000062740 + 81 1 0.000007661 0.000024246 0.000000580 + 82 6 -0.000003162 0.000014865 0.000027764 + 83 1 0.000010376 0.000012955 -0.000011262 + 84 1 0.000014367 -0.000009807 -0.000054101 + 85 1 -0.000014036 -0.000034383 -0.000010701 + 86 6 -0.000206295 0.000154524 0.000038673 + 87 8 0.000144113 -0.000178329 -0.000003030 + 88 6 -0.000045378 0.000112043 0.000000190 + 89 1 0.000015229 -0.000003198 -0.000043170 + 90 1 0.000011135 -0.000031049 0.000026538 + 91 6 -0.000006599 -0.000034112 -0.000016028 + 92 1 0.000004199 0.000001474 0.000000335 + 93 1 0.000038179 -0.000022299 -0.000022048 + 94 1 0.000007954 -0.000000518 -0.000001375 + 95 8 0.000085263 -0.000058812 -0.000030539 + 96 6 0.000089203 0.000028990 0.000056869 + 97 6 0.000013284 0.000049480 -0.000015144 + 98 6 0.000045902 0.000021246 0.000122885 + 99 6 0.000006101 -0.000036413 0.000067579 + 100 1 0.000036149 0.000005335 -0.000066188 + 101 6 -0.000020767 0.000074099 0.000011398 + 102 1 -0.000013905 -0.000014841 -0.000018611 + 103 6 -0.000005642 -0.000022783 -0.000029090 + 104 6 0.000053085 -0.000007605 -0.000056791 + 105 1 0.000015261 -0.000013742 0.000009737 + 106 6 0.000014589 0.000008817 -0.000004293 + 107 1 -0.000006369 -0.000027492 -0.000094210 + 108 6 -0.000007433 -0.000003521 -0.000003748 + 109 6 0.000004273 -0.000000488 -0.000000880 + 110 1 -0.000007366 -0.000004090 -0.000000806 + 111 1 0.000009979 0.000010422 0.000004527 + 112 1 -0.000000981 -0.000002929 -0.000002031 + 113 6 0.000007331 0.000065237 -0.000007966 + 114 1 -0.000002371 0.000013840 0.000003651 + 115 16 -0.000049510 -0.000038370 -0.000006683 + 116 6 0.004445175 0.010308161 0.005978808 + 117 1 -0.000040529 0.000052857 0.000026838 + 118 8 -0.000326496 0.000117340 -0.000309337 + 119 6 -0.004933680 -0.010234029 -0.006095963 + 120 1 -0.000062444 0.000049959 0.000115592 + 121 6 0.003425685 0.015330902 0.002082194 + 122 6 0.000010890 0.000123738 0.000060949 + 123 1 0.000009574 -0.000016994 0.000004687 + 124 1 -0.000037677 -0.000030447 -0.000068159 + 125 1 0.000013119 -0.000031065 0.000015301 + 126 6 -0.000343054 -0.000351747 -0.000153119 + 127 1 0.000018066 0.000021452 0.000115064 + 128 1 -0.028693714 -0.010669929 -0.008321994 + 129 1 0.000101740 0.000064298 -0.000067736 + 130 1 0.000904756 -0.000394254 0.000546267 + 131 6 -0.000010032 0.000033337 0.000132836 + 132 6 -0.000019418 0.000036078 0.000095257 + 133 1 -0.000068725 0.000036188 -0.000055539 + 134 1 -0.000027539 -0.000007700 0.000013644 + 135 6 0.000010784 0.000030048 0.000000655 + 136 6 -0.000005864 -0.000006625 0.000000140 + 137 1 0.000002057 -0.000005387 -0.000007829 + 138 1 0.000005463 -0.000000876 -0.000000197 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028693714 RMS 0.002363594 + Leave Link 716 at Thu Oct 7 21:10:59 2021, MaxMem= 4294967296 cpu: 3.9 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022375397 RMS 0.001123175 + Search for a local minimum. + Step number 48 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27504D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 + DE= -2.01D-05 DEPred=-1.15D-05 R= 1.75D+00 + TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 4.7475D-01 1.0784D-01 + Trust test= 1.75D+00 RLast= 3.59D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 + ITU= 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 + ITU= 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00197 0.00252 0.00264 0.00274 0.00284 + Eigenvalues --- 0.00322 0.00339 0.00459 0.00477 0.00493 + Eigenvalues --- 0.00507 0.00595 0.00613 0.00687 0.00801 + Eigenvalues --- 0.00853 0.00886 0.00898 0.00995 0.01179 + Eigenvalues --- 0.01208 0.01343 0.01357 0.01385 0.01420 + Eigenvalues --- 0.01450 0.01500 0.01511 0.01557 0.01683 + Eigenvalues --- 0.01702 0.01777 0.01780 0.01791 0.01793 + Eigenvalues --- 0.01811 0.01818 0.01847 0.01853 0.01861 + Eigenvalues --- 0.01931 0.01955 0.01982 0.02000 0.02004 + Eigenvalues --- 0.02010 0.02014 0.02027 0.02053 0.02073 + Eigenvalues --- 0.02084 0.02091 0.02104 0.02113 0.02119 + Eigenvalues --- 0.02124 0.02132 0.02137 0.02144 0.02149 + Eigenvalues --- 0.02154 0.02157 0.02165 0.02171 0.02174 + Eigenvalues --- 0.02177 0.02183 0.02200 0.02216 0.02240 + Eigenvalues --- 0.02257 0.02267 0.02283 0.02311 0.02436 + Eigenvalues --- 0.02662 0.02721 0.02909 0.02949 0.03106 + Eigenvalues --- 0.03142 0.03279 0.03542 0.03595 0.03639 + Eigenvalues --- 0.03919 0.03964 0.04081 0.04136 0.04240 + Eigenvalues --- 0.04328 0.04459 0.04597 0.04641 0.04735 + Eigenvalues --- 0.04789 0.04850 0.04877 0.04914 0.04987 + Eigenvalues --- 0.05054 0.05110 0.05150 0.05194 0.05290 + Eigenvalues --- 0.05313 0.05329 0.05352 0.05395 0.05425 + Eigenvalues --- 0.05439 0.05457 0.05490 0.05540 0.05566 + Eigenvalues --- 0.05585 0.05608 0.05663 0.05682 0.05729 + Eigenvalues --- 0.05747 0.05798 0.05800 0.05812 0.05879 + Eigenvalues --- 0.05930 0.06083 0.06190 0.06276 0.06414 + Eigenvalues --- 0.06548 0.06831 0.06883 0.06982 0.06998 + Eigenvalues --- 0.07089 0.07204 0.07514 0.07578 0.07872 + Eigenvalues --- 0.07964 0.07971 0.08010 0.08250 0.08334 + Eigenvalues --- 0.08432 0.08467 0.08643 0.08858 0.09284 + Eigenvalues --- 0.09403 0.09668 0.09947 0.10790 0.11064 + Eigenvalues --- 0.11247 0.11401 0.11534 0.11796 0.12013 + Eigenvalues --- 0.12143 0.12498 0.13395 0.13628 0.13809 + Eigenvalues --- 0.14522 0.14955 0.15278 0.15686 0.15792 + Eigenvalues --- 0.15904 0.15935 0.15963 0.15976 0.15981 + Eigenvalues --- 0.15983 0.15990 0.15991 0.15995 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16007 + Eigenvalues --- 0.16011 0.16018 0.16024 0.16034 0.16041 + Eigenvalues --- 0.16052 0.16070 0.16080 0.16102 0.16170 + Eigenvalues --- 0.16407 0.17170 0.17470 0.18474 0.18645 + Eigenvalues --- 0.19207 0.19799 0.20028 0.20321 0.20851 + Eigenvalues --- 0.21348 0.21665 0.21993 0.22000 0.22001 + Eigenvalues --- 0.22012 0.22297 0.22355 0.22651 0.22675 + Eigenvalues --- 0.22707 0.23255 0.23357 0.23495 0.23589 + Eigenvalues --- 0.23775 0.24052 0.24310 0.24346 0.24538 + Eigenvalues --- 0.24685 0.24722 0.24787 0.24867 0.24944 + Eigenvalues --- 0.24986 0.25112 0.25245 0.25563 0.25798 + Eigenvalues --- 0.26222 0.26418 0.26835 0.27316 0.27443 + Eigenvalues --- 0.28004 0.28558 0.28600 0.28675 0.28681 + Eigenvalues --- 0.28905 0.29082 0.29206 0.29365 0.29442 + Eigenvalues --- 0.29555 0.29867 0.30206 0.30539 0.31111 + Eigenvalues --- 0.31188 0.31747 0.32208 0.32807 0.33142 + Eigenvalues --- 0.33521 0.33529 0.33601 0.33687 0.33715 + Eigenvalues --- 0.33762 0.33870 0.33876 0.33885 0.33898 + Eigenvalues --- 0.33909 0.33919 0.33926 0.33932 0.33943 + Eigenvalues --- 0.33949 0.33959 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34023 0.34054 0.34068 0.34090 0.34106 + Eigenvalues --- 0.34109 0.34129 0.34132 0.34145 0.34158 + Eigenvalues --- 0.34178 0.34207 0.34210 0.34250 0.34268 + Eigenvalues --- 0.34310 0.34328 0.34345 0.34359 0.34414 + Eigenvalues --- 0.34516 0.34562 0.34605 0.34643 0.34722 + Eigenvalues --- 0.34822 0.34854 0.34888 0.34899 0.34908 + Eigenvalues --- 0.34925 0.34933 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35015 0.35032 0.35049 0.35076 0.35119 + Eigenvalues --- 0.35141 0.35168 0.35277 0.35311 0.35493 + Eigenvalues --- 0.35556 0.35587 0.35617 0.35949 0.36154 + Eigenvalues --- 0.36472 0.36660 0.36713 0.36789 0.37226 + Eigenvalues --- 0.37444 0.38626 0.39142 0.39187 0.39454 + Eigenvalues --- 0.39825 0.39924 0.40268 0.40434 0.40681 + Eigenvalues --- 0.40899 0.41032 0.41840 0.41920 0.42004 + Eigenvalues --- 0.42200 0.42549 0.42738 0.42765 0.43022 + Eigenvalues --- 0.43193 0.43987 0.44310 0.44784 0.45625 + Eigenvalues --- 0.46233 0.46658 0.46934 0.47298 0.47772 + Eigenvalues --- 0.47838 0.47960 0.48261 0.48843 0.49030 + Eigenvalues --- 0.49089 0.49201 0.49716 0.50205 0.53346 + Eigenvalues --- 0.54422 0.55009 0.56119 0.57212 0.60031 + Eigenvalues --- 0.68965 0.74725 0.86846 0.95327 1.00330 + Eigenvalues --- 2.10310 2.90478 4.70008 9.68992 23.18981 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 + RFO step: Lambda=-2.33428638D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.01D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1502942932D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 3.13D-06 Info= 0 Equed=N FErr= 2.47D-12 BErr= 8.73D-17 + DidBck=F Rises=F RFO-DIIS coefs: 0.99257 0.95133 -1.09912 -0.16964 0.18358 + RFO-DIIS coefs: 0.26390 -0.18055 0.03608 0.07601 -0.05416 + Iteration 1 RMS(Cart)= 0.00347576 RMS(Int)= 0.00000410 + Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000197 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 + Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000062 + ITry= 1 IFail=0 DXMaxC= 2.71D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63240 -0.00001 0.00018 -0.00006 0.00011 2.63251 + R2 2.64247 0.00011 -0.00015 0.00004 -0.00011 2.64236 + R3 2.05715 0.00000 -0.00001 0.00001 0.00000 2.05715 + R4 2.63994 0.00000 -0.00018 0.00005 -0.00012 2.63981 + R5 2.05585 0.00000 0.00000 0.00000 -0.00001 2.05584 + R6 2.64784 -0.00064 0.00008 -0.00001 0.00007 2.64791 + R7 2.59290 -0.00081 -0.00006 -0.00012 -0.00018 2.59273 + R8 2.64182 0.00013 -0.00011 0.00012 0.00001 2.64183 + R9 2.86128 0.00024 0.00002 0.00018 0.00020 2.86148 + R10 2.63246 0.00003 0.00012 -0.00001 0.00011 2.63256 + R11 2.05077 0.00004 0.00001 -0.00002 -0.00001 2.05077 + R12 2.05682 0.00000 0.00003 -0.00001 0.00003 2.05685 + R13 2.71738 -0.00044 0.00042 -0.00023 0.00019 2.71757 + R14 2.07274 -0.00004 -0.00016 0.00000 -0.00017 2.07257 + R15 2.06563 -0.00001 -0.00006 0.00001 -0.00004 2.06559 + R16 2.87316 0.00044 0.00002 0.00004 0.00006 2.87322 + R17 5.44004 -0.00554 -0.00216 0.00005 -0.00210 5.43794 + R18 3.96842 -0.00721 0.00000 0.00000 0.00000 3.96841 + R19 5.01509 0.00426 0.00011 -0.00046 -0.00036 5.01473 + R20 3.96843 0.02238 0.00001 0.00000 0.00000 3.96843 + R21 2.56295 -0.00053 0.00028 -0.00035 -0.00007 2.56289 + R22 2.56585 0.00001 -0.00004 0.00017 0.00012 2.56597 + R23 3.21019 -0.00001 -0.00013 0.00003 -0.00010 3.21009 + R24 1.91910 0.00001 0.00005 -0.00004 0.00001 1.91911 + R25 2.74116 -0.00033 0.00002 -0.00007 -0.00005 2.74111 + R26 1.92181 0.00005 0.00018 0.00002 0.00020 1.92201 + R27 2.76174 -0.00015 -0.00027 0.00016 -0.00011 2.76163 + R28 2.91034 -0.00011 0.00011 -0.00001 0.00010 2.91044 + R29 2.06041 -0.00001 -0.00005 0.00006 0.00001 2.06042 + R30 2.91763 -0.00053 -0.00011 0.00003 -0.00008 2.91755 + R31 2.88419 0.00004 0.00001 -0.00003 -0.00002 2.88417 + R32 2.08134 0.00003 0.00010 0.00001 0.00010 2.08144 + R33 2.07416 0.00001 0.00004 -0.00001 0.00003 2.07419 + R34 2.88439 0.00009 -0.00002 0.00002 0.00001 2.88440 + R35 2.07323 0.00002 -0.00002 0.00000 -0.00002 2.07321 + R36 2.07247 -0.00006 0.00000 -0.00003 -0.00003 2.07244 + R37 2.90915 -0.00005 0.00005 -0.00001 0.00003 2.90918 + R38 2.88687 0.00036 0.00001 0.00004 0.00005 2.88692 + R39 2.07446 -0.00001 0.00000 -0.00001 -0.00001 2.07445 + R40 2.08064 0.00000 0.00002 -0.00001 0.00001 2.08065 + R41 2.07439 0.00000 0.00001 0.00000 0.00001 2.07440 + R42 2.08146 0.00000 -0.00001 0.00000 -0.00001 2.08145 + R43 2.05891 0.00003 0.00004 0.00001 0.00004 2.05895 + R44 2.89842 -0.00013 -0.00042 0.00024 -0.00018 2.89824 + R45 2.94747 0.00015 -0.00017 0.00027 0.00010 2.94757 + R46 2.34894 0.00008 -0.00021 -0.00002 -0.00024 2.34870 + R47 2.54080 -0.00065 0.00031 -0.00019 0.00013 2.54092 + R48 2.90303 -0.00005 -0.00017 0.00004 -0.00013 2.90289 + R49 2.90065 -0.00015 0.00000 -0.00001 -0.00001 2.90064 + R50 2.90405 0.00002 0.00016 -0.00005 0.00011 2.90415 + R51 2.07403 0.00002 0.00001 0.00001 0.00003 2.07406 + R52 2.07415 0.00000 0.00001 -0.00001 0.00000 2.07415 + R53 2.07353 0.00000 -0.00001 0.00000 -0.00002 2.07352 + R54 2.07420 -0.00021 0.00002 -0.00007 -0.00005 2.07415 + R55 2.06730 -0.00002 0.00000 -0.00005 -0.00006 2.06725 + R56 2.07465 0.00003 -0.00003 0.00004 0.00002 2.07467 + R57 2.07426 0.00001 -0.00002 0.00001 0.00000 2.07426 + R58 2.07169 -0.00002 0.00001 -0.00002 -0.00001 2.07168 + R59 2.07426 -0.00001 0.00000 -0.00001 -0.00001 2.07425 + R60 3.58060 0.00015 -0.00078 0.00035 -0.00042 3.58018 + R61 2.93509 -0.00003 -0.00004 0.00001 -0.00002 2.93506 + R62 2.82464 -0.00044 0.00003 0.00001 0.00004 2.82468 + R63 2.89643 0.00005 0.00009 0.00010 0.00019 2.89662 + R64 2.89405 0.00006 -0.00001 -0.00011 -0.00012 2.89393 + R65 2.88537 0.00011 -0.00014 0.00001 -0.00012 2.88524 + R66 2.07464 -0.00002 0.00007 -0.00005 0.00002 2.07465 + R67 2.06712 0.00001 -0.00003 0.00003 0.00000 2.06711 + R68 2.79510 -0.00016 0.00013 -0.00023 -0.00010 2.79500 + R69 2.88319 0.00019 -0.00005 0.00005 0.00001 2.88321 + R70 2.07606 -0.00002 -0.00002 -0.00001 -0.00004 2.07602 + R71 2.06775 0.00000 0.00001 0.00000 0.00001 2.06775 + R72 2.06958 0.00001 0.00003 -0.00001 0.00003 2.06961 + R73 2.07120 0.00001 0.00000 0.00001 0.00001 2.07122 + R74 2.06346 -0.00001 0.00006 -0.00003 0.00003 2.06349 + R75 2.07102 0.00000 0.00004 -0.00001 0.00002 2.07104 + R76 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 + R77 2.60553 0.00004 -0.00001 0.00002 0.00001 2.60554 + R78 2.69074 0.00005 0.00010 -0.00006 0.00004 2.69078 + R79 2.68075 0.00014 -0.00006 0.00005 0.00000 2.68075 + R80 2.05372 0.00000 0.00002 0.00000 0.00002 2.05374 + R81 2.59600 -0.00006 0.00014 -0.00012 0.00002 2.59602 + R82 2.05343 0.00001 -0.00001 -0.00001 -0.00002 2.05341 + R83 2.70138 0.00010 0.00002 0.00002 0.00004 2.70142 + R84 2.68588 -0.00001 0.00002 -0.00001 0.00001 2.68589 + R85 2.68217 -0.00007 0.00002 -0.00001 0.00001 2.68218 + R86 2.05843 0.00003 0.00009 -0.00003 0.00005 2.05848 + R87 2.68113 0.00001 0.00009 -0.00008 0.00001 2.68114 + R88 2.61418 0.00003 -0.00008 0.00003 -0.00005 2.61413 + R89 2.64962 0.00011 -0.00005 0.00006 0.00001 2.64963 + R90 2.78031 0.00019 0.00020 0.00002 0.00022 2.78053 + R91 2.63746 0.00021 0.00013 0.00003 0.00016 2.63762 + R92 2.78742 -0.00005 0.00031 0.00003 0.00033 2.78776 + R93 2.59538 -0.00012 -0.00011 0.00000 -0.00010 2.59527 + R94 2.82234 0.00000 -0.00004 -0.00004 -0.00008 2.82225 + R95 2.69194 -0.00011 0.00002 -0.00001 0.00001 2.69195 + R96 2.76644 0.00005 0.00003 0.00000 0.00003 2.76648 + R97 2.04736 0.00000 0.00001 0.00000 0.00001 2.04737 + R98 2.06962 0.00001 0.00000 0.00002 0.00002 2.06964 + R99 2.07183 -0.00005 0.00004 -0.00004 0.00001 2.07184 + R100 2.07189 -0.00002 -0.00002 -0.00003 -0.00005 2.07184 + R101 2.55170 0.00000 -0.00004 0.00009 0.00005 2.55175 + R102 2.30781 0.00003 -0.00004 0.00004 0.00000 2.30780 + R103 2.72781 -0.00002 -0.00001 0.00001 0.00000 2.72781 + R104 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 + R105 2.06986 0.00000 0.00003 -0.00003 0.00000 2.06986 + R106 2.85703 0.00000 0.00003 -0.00004 -0.00001 2.85702 + R107 2.07337 0.00000 -0.00002 0.00001 -0.00001 2.07335 + R108 2.07058 0.00003 0.00002 0.00002 0.00004 2.07062 + R109 2.07244 -0.00001 -0.00001 0.00000 -0.00001 2.07242 + R110 2.61016 -0.00003 -0.00027 0.00006 -0.00020 2.60996 + R111 2.68867 0.00003 -0.00005 0.00007 0.00001 2.68868 + R112 2.67097 -0.00009 0.00019 0.00005 0.00024 2.67121 + R113 2.04837 0.00007 0.00001 0.00002 0.00003 2.04840 + R114 2.59884 0.00004 -0.00003 -0.00006 -0.00008 2.59875 + R115 2.05553 0.00000 -0.00002 -0.00002 -0.00004 2.05549 + R116 2.68447 0.00002 0.00004 -0.00005 -0.00001 2.68446 + R117 2.70399 -0.00005 -0.00007 -0.00005 -0.00012 2.70387 + R118 2.68546 0.00013 -0.00006 0.00004 -0.00002 2.68545 + R119 2.05816 0.00000 0.00001 -0.00001 0.00000 2.05816 + R120 2.59879 -0.00001 0.00000 0.00003 0.00002 2.59881 + R121 2.05162 0.00007 -0.00013 0.00005 -0.00008 2.05154 + R122 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 21:11:16 2021, MaxMem= 4294967296 cpu: 238.8 elap: 17.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 9.71D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.136287 -5.525964 -2.008269 + 2 6 0 -3.421593 -4.489898 -2.894724 + 3 6 0 -2.777150 -3.259516 -2.745511 + 4 6 0 -1.837646 -3.054420 -1.726359 + 5 6 0 -1.583611 -4.098701 -0.832299 + 6 6 0 -2.227795 -5.326849 -0.964156 + 7 1 0 -3.638696 -6.484885 -2.122717 + 8 1 0 -4.146662 -4.608097 -3.697121 + 9 1 0 -0.870661 -3.929847 -0.031743 + 10 1 0 -2.017406 -6.129328 -0.259558 + 11 8 0 -3.098010 -2.244770 -3.611394 + 12 6 0 -3.099711 -0.961797 -2.961742 + 13 1 0 -3.804832 -1.000998 -2.122607 + 14 1 0 -3.468410 -0.247225 -3.702171 + 15 17 0 -1.470196 1.976223 -3.750516 + 16 6 0 -1.050054 3.162135 0.301155 + 17 7 0 -2.172344 2.550221 -0.152012 + 18 1 0 -2.147288 2.147933 -1.084148 + 19 7 0 -0.000444 3.086599 -0.556972 + 20 1 0 -0.206430 2.623691 -1.438872 + 21 6 0 1.092189 4.051883 -0.657195 + 22 6 0 0.860827 4.896436 -1.924170 + 23 1 0 1.027821 4.693978 0.221660 + 24 6 0 3.612840 4.261987 -1.122940 + 25 6 0 2.022197 5.828985 -2.257301 + 26 1 0 0.697222 4.216293 -2.774956 + 27 1 0 -0.074601 5.454708 -1.789780 + 28 6 0 3.313768 5.027358 -2.409227 + 29 1 0 4.519382 3.652575 -1.225015 + 30 1 0 3.816711 4.980930 -0.320265 + 31 1 0 1.795853 6.385326 -3.176164 + 32 1 0 2.143896 6.576016 -1.457674 + 33 1 0 4.158301 5.685752 -2.650648 + 34 1 0 3.212182 4.323028 -3.249941 + 35 6 0 -3.347252 2.270434 0.651331 + 36 1 0 -3.286881 2.947679 1.502690 + 37 6 0 -3.258292 0.814565 1.125368 + 38 6 0 -4.665203 2.607062 -0.111964 + 39 6 0 -5.854513 2.315569 0.815570 + 40 1 0 -5.908835 1.253909 1.088573 + 41 1 0 -5.795388 2.906427 1.738664 + 42 1 0 -6.793648 2.577405 0.312141 + 43 6 0 -4.818760 1.793623 -1.404567 + 44 1 0 -3.993892 1.970458 -2.106726 + 45 1 0 -4.869366 0.720496 -1.198306 + 46 1 0 -5.743637 2.090259 -1.916356 + 47 6 0 -4.634173 4.106657 -0.446689 + 48 1 0 -4.527302 4.713708 0.461552 + 49 1 0 -3.797878 4.347868 -1.113225 + 50 1 0 -5.565476 4.399953 -0.948171 + 51 8 0 -3.005380 -0.077444 0.297660 + 52 6 0 -3.348886 -0.855899 2.940550 + 53 6 0 -3.631712 1.536400 3.511793 + 54 6 0 -3.694266 -0.666899 4.442988 + 55 6 0 -3.270854 0.760506 4.776272 + 56 1 0 -4.678287 1.867200 3.535157 + 57 1 0 -2.988250 2.406780 3.353863 + 58 1 0 -4.779888 -0.775290 4.571685 + 59 1 0 -3.204223 -1.428218 5.057435 + 60 1 0 -3.781654 1.161211 5.658292 + 61 1 0 -2.192316 0.815461 4.963471 + 62 7 0 -3.442447 0.545805 2.429899 + 63 6 0 -4.389854 -1.758668 2.269022 + 64 1 0 -4.117156 -1.995629 1.238561 + 65 1 0 -4.501029 -2.689706 2.836391 + 66 1 0 -5.360849 -1.249535 2.272681 + 67 6 0 -1.912854 -1.366111 2.789922 + 68 6 0 -1.648758 -2.710801 2.637838 + 69 6 0 -0.815293 -0.463753 2.882621 + 70 6 0 -0.321358 -3.209758 2.599673 + 71 1 0 -2.459741 -3.427503 2.539051 + 72 6 0 0.482261 -0.914848 2.874579 + 73 1 0 -0.994795 0.606168 2.944156 + 74 6 0 0.770474 -2.298633 2.745665 + 75 1 0 1.304017 -0.203852 2.950611 + 76 7 0 2.814886 2.655337 0.557908 + 77 6 0 3.279892 1.353362 0.605417 + 78 6 0 2.984921 3.256073 1.813359 + 79 6 0 3.734737 1.117348 1.903720 + 80 6 0 3.528462 2.312756 2.650517 + 81 1 0 3.789151 2.462325 3.691418 + 82 6 0 2.635501 4.665217 2.163606 + 83 1 0 3.012765 4.867567 3.171673 + 84 1 0 3.087889 5.402065 1.489492 + 85 1 0 1.550982 4.825668 2.173472 + 86 6 0 4.437194 -0.054062 2.430524 + 87 8 0 4.871276 -0.884678 1.458396 + 88 6 0 5.577294 -2.082449 1.846426 + 89 1 0 6.598689 -1.802082 2.134995 + 90 1 0 5.093731 -2.519565 2.726669 + 91 6 0 5.554869 -3.011781 0.654122 + 92 1 0 6.104827 -3.932057 0.887409 + 93 1 0 4.525524 -3.274114 0.385331 + 94 1 0 6.021890 -2.537792 -0.217616 + 95 8 0 4.639739 -0.259842 3.617136 + 96 6 0 3.241141 0.383425 -0.505431 + 97 6 0 2.533606 -0.789474 -0.328739 + 98 6 0 4.026969 0.543860 -1.680618 + 99 6 0 2.611129 -1.847827 -1.262540 + 100 1 0 1.912628 -0.923390 0.549576 + 101 6 0 4.093545 -0.452659 -2.625971 + 102 1 0 4.606694 1.454120 -1.816545 + 103 6 0 1.936572 -3.079354 -1.047387 + 104 6 0 3.398434 -1.678886 -2.445282 + 105 1 0 4.701956 -0.318089 -3.519244 + 106 6 0 2.017438 -4.092180 -1.974158 + 107 1 0 1.352076 -3.195795 -0.139976 + 108 6 0 3.455323 -2.741286 -3.386349 + 109 6 0 2.777269 -3.918513 -3.157867 + 110 1 0 1.487370 -5.027395 -1.804326 + 111 1 0 4.047468 -2.612290 -4.291536 + 112 1 0 2.828190 -4.725508 -3.886855 + 113 6 0 2.459283 3.335596 -0.697395 + 114 1 0 2.370784 2.539406 -1.444486 + 115 16 0 -0.973519 3.942693 1.807968 + 116 6 0 -1.017943 -1.782368 -1.672808 + 117 1 0 -0.075603 -2.004787 -2.188134 + 118 8 0 -0.630336 -1.420037 -0.368654 + 119 6 0 -1.732271 -0.565909 -2.427767 + 120 1 0 -1.899428 0.163011 -1.635090 + 121 6 0 -0.772411 0.021017 -3.433902 + 122 6 0 -0.721092 -0.611816 -4.794512 + 123 1 0 -0.046138 -0.062855 -5.458400 + 124 1 0 -0.320315 -1.628500 -4.663050 + 125 1 0 -1.706300 -0.701363 -5.258442 + 126 6 0 0.564670 0.497067 -2.905867 + 127 1 0 1.404967 -0.077748 -3.304837 + 128 1 0 0.527450 1.523138 -3.287766 + 129 1 0 0.608144 0.488387 -1.814475 + 130 1 0 -1.423573 -1.103335 0.111237 + 131 6 0 2.095928 -2.804718 2.739084 + 132 6 0 2.336347 -4.147249 2.557512 + 133 1 0 2.916841 -2.110566 2.887751 + 134 1 0 3.357487 -4.523044 2.545854 + 135 6 0 -0.041113 -4.591202 2.417458 + 136 6 0 1.257468 -5.048082 2.386097 + 137 1 0 -0.872437 -5.285475 2.300817 + 138 1 0 1.459093 -6.107448 2.238093 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373362 0.0355084 0.0300604 + Leave Link 202 at Thu Oct 7 21:11:16 2021, MaxMem= 4294967296 cpu: 5.1 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13254.9480106374 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4027837892 Hartrees. + Nuclear repulsion after empirical dispersion term = 13254.5452268482 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7272 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 626 + GePol: Fraction of low-weight points (<1% of avg) = 8.61% + GePol: Cavity surface area = 897.857 Ang**2 + GePol: Cavity volume = 1288.908 Ang**3 + Leave Link 301 at Thu Oct 7 21:11:17 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1218 1221 1224 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 21:11:37 2021, MaxMem= 4294967296 cpu: 294.8 elap: 20.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 21:11:38 2021, MaxMem= 4294967296 cpu: 10.3 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999994 -0.000347 -0.000444 0.003417 Ang= -0.40 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10219839405 + Leave Link 401 at Thu Oct 7 21:11:57 2021, MaxMem= 4294967296 cpu: 279.4 elap: 18.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158645952. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.42D-14 for 2726. + Iteration 1 A*A^-1 deviation from orthogonality is 6.40D-15 for 3931 224. + Iteration 1 A^-1*A deviation from unit magnitude is 2.35D-14 for 2726. + Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 2831 1470. + E= -3705.21542942673 + DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21542942673 IErMin= 1 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 5.04D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=1.07D-03 OVMax= 1.40D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.17D-05 CP: 1.00D+00 + E= -3705.21551986049 Delta-E= -0.000090433758 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21551986049 IErMin= 2 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 5.04D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.663D-01 0.107D+01 + Coeff: -0.663D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.09D-04 DE=-9.04D-05 OVMax= 2.26D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.67D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21552057789 Delta-E= -0.000000717406 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21552057789 IErMin= 3 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 5.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-01 0.581D+00 0.460D+00 + Coeff: -0.408D-01 0.581D+00 0.460D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.94D-07 MaxDP=7.65D-05 DE=-7.17D-07 OVMax= 1.73D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.37D-07 CP: 1.00D+00 1.07D+00 6.30D-01 + E= -3705.21552099125 Delta-E= -0.000000413362 Rises=F Damp=F + DIIS: error= 4.01D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21552099125 IErMin= 4 ErrMin= 4.01D-06 + ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 4.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-01 0.124D+00 0.262D+00 0.625D+00 + Coeff: -0.101D-01 0.124D+00 0.262D+00 0.625D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=3.39D-05 DE=-4.13D-07 OVMax= 7.64D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.18D-07 CP: 1.00D+00 1.07D+00 7.12D-01 7.35D-01 + E= -3705.21552103776 Delta-E= -0.000000046504 Rises=F Damp=F + DIIS: error= 2.60D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21552103776 IErMin= 5 ErrMin= 2.60D-06 + ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 5.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-02 0.152D-02 0.104D+00 0.388D+00 0.507D+00 + Coeff: -0.104D-02 0.152D-02 0.104D+00 0.388D+00 0.507D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=1.31D-05 DE=-4.65D-08 OVMax= 2.68D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.86D-08 CP: 1.00D+00 1.07D+00 7.13D-01 8.22D-01 6.11D-01 + E= -3705.21552104763 Delta-E= -0.000000009870 Rises=F Damp=F + DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21552104763 IErMin= 6 ErrMin= 1.12D-06 + ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.566D-03-0.148D-01 0.332D-01 0.164D+00 0.312D+00 0.505D+00 + Coeff: 0.566D-03-0.148D-01 0.332D-01 0.164D+00 0.312D+00 0.505D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.13D-08 MaxDP=5.74D-06 DE=-9.87D-09 OVMax= 7.20D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.18D-08 CP: 1.00D+00 1.07D+00 7.20D-01 8.20D-01 6.42D-01 + CP: 5.30D-01 + E= -3705.21552104902 Delta-E= -0.000000001397 Rises=F Damp=F + DIIS: error= 3.14D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21552104902 IErMin= 7 ErrMin= 3.14D-07 + ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 1.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D-03-0.920D-02 0.992D-02 0.603D-01 0.137D+00 0.303D+00 + Coeff-Com: 0.498D+00 + Coeff: 0.441D-03-0.920D-02 0.992D-02 0.603D-01 0.137D+00 0.303D+00 + Coeff: 0.498D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.47D-06 DE=-1.40D-09 OVMax= 2.61D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.89D-09 CP: 1.00D+00 1.07D+00 7.22D-01 8.20D-01 6.44D-01 + CP: 5.64D-01 6.12D-01 + E= -3705.21552104915 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 7.63D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21552104915 IErMin= 8 ErrMin= 7.63D-08 + ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 1.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-03-0.259D-02 0.825D-03 0.910D-02 0.277D-01 0.840D-01 + Coeff-Com: 0.244D+00 0.637D+00 + Coeff: 0.141D-03-0.259D-02 0.825D-03 0.910D-02 0.277D-01 0.840D-01 + Coeff: 0.244D+00 0.637D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.66D-09 MaxDP=5.46D-07 DE=-1.27D-10 OVMax= 7.71D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21552105 A.U. after 8 cycles + NFock= 8 Conv=0.37D-08 -V/T= 2.0042 + KE= 3.689839881966D+03 PE=-3.517011097568D+04 EE= 1.452051034582D+04 + Leave Link 502 at Thu Oct 7 21:32:59 2021, MaxMem= 4294967296 cpu: 18711.0 elap: 1262.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 280 + Leave Link 701 at Thu Oct 7 21:33:45 2021, MaxMem= 4294967296 cpu: 665.0 elap: 45.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 21:33:45 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 21:37:50 2021, MaxMem= 4294967296 cpu: 3773.4 elap: 244.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.41922021D+00-8.14832914D-02-1.47258579D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000071046 0.000051082 0.000084290 + 2 6 0.000032170 -0.000128960 -0.000041192 + 3 6 -0.000116125 0.000104460 -0.000036906 + 4 6 0.000071775 0.000019004 0.000203729 + 5 6 0.000001583 -0.000108789 0.000007887 + 6 6 -0.000075124 0.000015021 -0.000105180 + 7 1 0.000008439 0.000000519 0.000000922 + 8 1 -0.000000678 0.000000585 0.000002102 + 9 1 -0.000020250 -0.000028251 -0.000062828 + 10 1 -0.000018394 0.000008812 -0.000001007 + 11 8 0.000025589 0.000054640 -0.000151572 + 12 6 0.000055900 0.000105097 0.000184307 + 13 1 -0.000013081 -0.000005973 0.000015957 + 14 1 -0.000026771 0.000023051 -0.000020361 + 15 17 0.025666674 -0.004598243 0.006320263 + 16 6 0.000495856 -0.000007086 -0.000027834 + 17 7 -0.000003974 -0.000240676 -0.000085512 + 18 1 -0.000157668 0.000172626 0.000067404 + 19 7 -0.000044182 -0.000307412 0.000393628 + 20 1 0.000003174 0.000108541 0.000059118 + 21 6 -0.000085347 0.000079936 -0.000096107 + 22 6 -0.000041058 -0.000032712 -0.000020251 + 23 1 0.000018539 0.000022090 0.000032106 + 24 6 -0.000012839 -0.000034274 -0.000062141 + 25 6 0.000025644 0.000007973 0.000012917 + 26 1 -0.000016121 -0.000015808 -0.000000120 + 27 1 -0.000005114 0.000009161 0.000002187 + 28 6 -0.000006426 -0.000015954 0.000008790 + 29 1 -0.000018485 -0.000015385 0.000005906 + 30 1 -0.000010964 -0.000024562 0.000072367 + 31 1 -0.000003771 0.000002208 -0.000004193 + 32 1 0.000001668 0.000007633 0.000009060 + 33 1 0.000006279 0.000007845 0.000005385 + 34 1 0.000008035 -0.000005341 -0.000002805 + 35 6 -0.000049871 0.000341228 -0.000321719 + 36 1 0.000010439 0.000072581 0.000017586 + 37 6 0.000906558 0.000020637 -0.000008125 + 38 6 -0.000036913 -0.000074387 0.000099079 + 39 6 -0.000025091 0.000006423 -0.000013605 + 40 1 0.000003730 -0.000008180 0.000012433 + 41 1 0.000008195 0.000004792 0.000000939 + 42 1 0.000009440 -0.000005562 -0.000009312 + 43 6 0.000089940 -0.000028675 -0.000133660 + 44 1 0.000171081 0.000027199 -0.000109292 + 45 1 0.000000537 0.000016436 -0.000008599 + 46 1 0.000003961 0.000030865 0.000012499 + 47 6 -0.000003434 -0.000027971 0.000006092 + 48 1 -0.000000170 0.000006169 -0.000006938 + 49 1 0.000008667 0.000017415 -0.000001996 + 50 1 -0.000008826 -0.000002085 0.000003259 + 51 8 -0.001293772 0.000103980 -0.000541185 + 52 6 0.000047919 -0.000023718 0.000188649 + 53 6 0.000056148 0.000008843 0.000072748 + 54 6 0.000088616 -0.000007712 0.000029920 + 55 6 -0.000004375 0.000006788 -0.000028021 + 56 1 -0.000021519 -0.000007108 -0.000004167 + 57 1 -0.000021464 -0.000000338 0.000002502 + 58 1 -0.000013163 -0.000001336 -0.000016503 + 59 1 -0.000009868 0.000005719 0.000003304 + 60 1 -0.000000598 -0.000002924 -0.000011221 + 61 1 -0.000006046 -0.000003278 0.000017352 + 62 7 -0.000270048 0.000022504 0.000106554 + 63 6 -0.000004573 -0.000018680 0.000021051 + 64 1 -0.000001446 0.000018201 -0.000011381 + 65 1 -0.000005077 0.000008179 0.000001381 + 66 1 0.000005807 -0.000004464 -0.000005682 + 67 6 -0.000058377 0.000001397 -0.000014993 + 68 6 0.000069273 0.000018195 0.000004589 + 69 6 -0.000051032 0.000035772 0.000009459 + 70 6 0.000003232 -0.000018439 0.000013786 + 71 1 -0.000015966 -0.000017467 0.000022233 + 72 6 0.000010394 0.000029878 0.000021299 + 73 1 0.000036408 0.000002272 -0.000002841 + 74 6 -0.000036827 -0.000025246 0.000006626 + 75 1 -0.000023333 -0.000006648 0.000015963 + 76 7 -0.000078906 -0.000073987 0.000093454 + 77 6 0.000136703 -0.000036260 -0.000049162 + 78 6 -0.000023010 0.000093856 -0.000024173 + 79 6 0.000009611 -0.000023085 -0.000004696 + 80 6 0.000044694 -0.000082136 -0.000004651 + 81 1 -0.000015527 0.000019138 0.000007827 + 82 6 -0.000000702 0.000028932 0.000000638 + 83 1 0.000002087 0.000001876 -0.000006545 + 84 1 0.000019556 -0.000007800 -0.000063200 + 85 1 -0.000010474 -0.000026656 -0.000004824 + 86 6 -0.000199540 0.000153934 0.000016718 + 87 8 0.000121851 -0.000139532 0.000017595 + 88 6 0.000003411 0.000081015 -0.000004781 + 89 1 0.000009649 -0.000003555 -0.000020778 + 90 1 0.000010574 -0.000022608 0.000014830 + 91 6 0.000000310 -0.000010101 -0.000009091 + 92 1 0.000003427 0.000000041 -0.000000070 + 93 1 0.000031801 -0.000014800 -0.000006857 + 94 1 0.000000636 -0.000006502 0.000002577 + 95 8 0.000084035 -0.000026110 -0.000060953 + 96 6 0.000030699 0.000148655 -0.000038805 + 97 6 0.000031867 -0.000041704 0.000046312 + 98 6 0.000095810 0.000026972 0.000120790 + 99 6 -0.000012791 -0.000041274 -0.000019936 + 100 1 0.000026705 -0.000001117 -0.000066246 + 101 6 -0.000024654 0.000075663 0.000013438 + 102 1 -0.000042450 -0.000016503 -0.000014875 + 103 6 -0.000026966 -0.000002961 -0.000028606 + 104 6 0.000011159 -0.000043850 -0.000028220 + 105 1 0.000005476 -0.000009822 0.000000988 + 106 6 0.000022557 -0.000011061 -0.000026597 + 107 1 -0.000014229 -0.000059237 -0.000114510 + 108 6 0.000014473 0.000010283 0.000009207 + 109 6 -0.000003905 -0.000004207 0.000000092 + 110 1 -0.000004055 0.000008720 0.000007960 + 111 1 0.000000851 0.000000789 -0.000001004 + 112 1 0.000009728 0.000005569 0.000006306 + 113 6 -0.000059654 0.000028426 -0.000049602 + 114 1 -0.000001449 0.000002405 0.000005680 + 115 16 -0.000006003 -0.000045341 -0.000010742 + 116 6 0.004310419 0.010268689 0.005916373 + 117 1 -0.000016159 0.000046657 0.000025976 + 118 8 -0.000382039 0.000072803 -0.000259186 + 119 6 -0.004497632 -0.010380805 -0.006392942 + 120 1 -0.000070333 0.000045750 0.000102667 + 121 6 0.003279430 0.015331624 0.002327077 + 122 6 0.000163067 0.000187594 0.000073638 + 123 1 -0.000028562 -0.000036591 -0.000007568 + 124 1 -0.000133217 -0.000041066 -0.000043727 + 125 1 -0.000023062 -0.000061346 -0.000024414 + 126 6 -0.000395635 -0.000371754 -0.000120591 + 127 1 0.000050447 0.000044213 0.000094505 + 128 1 -0.028739683 -0.010718539 -0.008278497 + 129 1 0.000096460 0.000075647 -0.000085889 + 130 1 0.000905864 -0.000278796 0.000544834 + 131 6 -0.000013306 0.000041164 0.000143603 + 132 6 -0.000020052 0.000033011 0.000091312 + 133 1 -0.000063408 0.000027783 -0.000052751 + 134 1 -0.000023133 0.000000891 0.000016604 + 135 6 0.000009276 0.000039908 0.000016751 + 136 6 -0.000009677 -0.000014015 0.000008772 + 137 1 0.000009829 -0.000000459 -0.000010609 + 138 1 0.000003195 -0.000000545 -0.000001802 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028739683 RMS 0.002364576 + Leave Link 716 at Thu Oct 7 21:37:50 2021, MaxMem= 4294967296 cpu: 3.8 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022410938 RMS 0.001122701 + Search for a local minimum. + Step number 49 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27300D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 + DE= -1.72D-05 DEPred=-9.96D-06 R= 1.73D+00 + TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 4.7475D-01 9.3859D-02 + Trust test= 1.73D+00 RLast= 3.13D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 + ITU= 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 + ITU= -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00201 0.00252 0.00273 0.00274 0.00286 + Eigenvalues --- 0.00320 0.00345 0.00444 0.00468 0.00506 + Eigenvalues --- 0.00542 0.00594 0.00622 0.00684 0.00698 + Eigenvalues --- 0.00835 0.00867 0.00876 0.00997 0.01171 + Eigenvalues --- 0.01229 0.01338 0.01385 0.01409 0.01422 + Eigenvalues --- 0.01468 0.01506 0.01509 0.01558 0.01665 + Eigenvalues --- 0.01708 0.01776 0.01782 0.01792 0.01799 + Eigenvalues --- 0.01812 0.01827 0.01847 0.01855 0.01880 + Eigenvalues --- 0.01932 0.01958 0.01984 0.02001 0.02005 + Eigenvalues --- 0.02011 0.02015 0.02027 0.02054 0.02070 + Eigenvalues --- 0.02085 0.02092 0.02105 0.02114 0.02120 + Eigenvalues --- 0.02125 0.02131 0.02137 0.02145 0.02149 + Eigenvalues --- 0.02154 0.02157 0.02165 0.02171 0.02174 + Eigenvalues --- 0.02178 0.02183 0.02202 0.02216 0.02239 + Eigenvalues --- 0.02257 0.02276 0.02278 0.02314 0.02434 + Eigenvalues --- 0.02658 0.02721 0.02889 0.02962 0.03105 + Eigenvalues --- 0.03160 0.03285 0.03553 0.03615 0.03653 + Eigenvalues --- 0.03930 0.03970 0.04141 0.04148 0.04243 + Eigenvalues --- 0.04314 0.04474 0.04593 0.04652 0.04738 + Eigenvalues --- 0.04791 0.04863 0.04885 0.04911 0.05003 + Eigenvalues --- 0.05055 0.05110 0.05149 0.05190 0.05282 + Eigenvalues --- 0.05313 0.05330 0.05353 0.05394 0.05424 + Eigenvalues --- 0.05445 0.05457 0.05490 0.05541 0.05566 + Eigenvalues --- 0.05587 0.05605 0.05668 0.05683 0.05734 + Eigenvalues --- 0.05747 0.05799 0.05805 0.05821 0.05871 + Eigenvalues --- 0.05925 0.06085 0.06165 0.06327 0.06408 + Eigenvalues --- 0.06540 0.06824 0.06885 0.06998 0.07013 + Eigenvalues --- 0.07085 0.07202 0.07498 0.07575 0.07886 + Eigenvalues --- 0.07964 0.07972 0.08010 0.08228 0.08321 + Eigenvalues --- 0.08429 0.08466 0.08631 0.08865 0.09268 + Eigenvalues --- 0.09417 0.09660 0.10087 0.10786 0.10923 + Eigenvalues --- 0.11245 0.11328 0.11531 0.11791 0.11991 + Eigenvalues --- 0.12014 0.12491 0.13498 0.13649 0.13809 + Eigenvalues --- 0.14495 0.14946 0.15236 0.15674 0.15840 + Eigenvalues --- 0.15885 0.15946 0.15950 0.15980 0.15981 + Eigenvalues --- 0.15983 0.15990 0.15991 0.15994 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16005 0.16005 0.16007 + Eigenvalues --- 0.16015 0.16019 0.16026 0.16034 0.16046 + Eigenvalues --- 0.16056 0.16074 0.16082 0.16132 0.16154 + Eigenvalues --- 0.16399 0.17268 0.17551 0.18404 0.18775 + Eigenvalues --- 0.19219 0.19840 0.20017 0.20303 0.20685 + Eigenvalues --- 0.21443 0.21670 0.21991 0.22000 0.22006 + Eigenvalues --- 0.22013 0.22295 0.22353 0.22598 0.22673 + Eigenvalues --- 0.22695 0.22957 0.23417 0.23505 0.23554 + Eigenvalues --- 0.23777 0.24028 0.24316 0.24349 0.24554 + Eigenvalues --- 0.24694 0.24742 0.24788 0.24891 0.24960 + Eigenvalues --- 0.25001 0.25188 0.25267 0.25562 0.25794 + Eigenvalues --- 0.26284 0.26480 0.26973 0.27294 0.27431 + Eigenvalues --- 0.27994 0.28556 0.28563 0.28669 0.28781 + Eigenvalues --- 0.28845 0.29117 0.29160 0.29360 0.29440 + Eigenvalues --- 0.29508 0.29851 0.30266 0.30342 0.31124 + Eigenvalues --- 0.31574 0.31651 0.32146 0.32871 0.33151 + Eigenvalues --- 0.33521 0.33529 0.33602 0.33677 0.33746 + Eigenvalues --- 0.33769 0.33860 0.33876 0.33881 0.33889 + Eigenvalues --- 0.33903 0.33909 0.33926 0.33931 0.33942 + Eigenvalues --- 0.33949 0.33960 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34023 0.34054 0.34066 0.34087 0.34104 + Eigenvalues --- 0.34108 0.34128 0.34132 0.34144 0.34160 + Eigenvalues --- 0.34181 0.34207 0.34211 0.34249 0.34271 + Eigenvalues --- 0.34302 0.34342 0.34346 0.34351 0.34410 + Eigenvalues --- 0.34521 0.34562 0.34613 0.34689 0.34743 + Eigenvalues --- 0.34851 0.34880 0.34887 0.34900 0.34912 + Eigenvalues --- 0.34929 0.34966 0.34984 0.34989 0.35008 + Eigenvalues --- 0.35015 0.35034 0.35053 0.35080 0.35119 + Eigenvalues --- 0.35150 0.35220 0.35302 0.35340 0.35500 + Eigenvalues --- 0.35545 0.35590 0.35723 0.35944 0.36226 + Eigenvalues --- 0.36530 0.36678 0.36722 0.36882 0.37430 + Eigenvalues --- 0.37572 0.38655 0.39047 0.39202 0.39439 + Eigenvalues --- 0.39871 0.39929 0.40217 0.40411 0.40503 + Eigenvalues --- 0.40918 0.41025 0.41861 0.41925 0.42004 + Eigenvalues --- 0.42148 0.42552 0.42738 0.42749 0.43016 + Eigenvalues --- 0.43218 0.43923 0.44303 0.44825 0.45602 + Eigenvalues --- 0.45961 0.46714 0.46833 0.47020 0.47780 + Eigenvalues --- 0.47843 0.47958 0.48327 0.48462 0.49030 + Eigenvalues --- 0.49090 0.49191 0.49677 0.50044 0.53249 + Eigenvalues --- 0.53999 0.54738 0.55651 0.58236 0.59395 + Eigenvalues --- 0.68084 0.76017 0.89006 0.95389 1.00124 + Eigenvalues --- 2.06236 2.82186 4.61303 8.01953 23.22525 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 + RFO step: Lambda=-2.57065825D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.72D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1701469636D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 2.74D-06 Info= 0 Equed=N FErr= 1.84D-12 BErr= 9.45D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.60923 0.03158 -0.21641 -0.88051 0.22828 + RFO-DIIS coefs: 0.07098 0.52664 -0.28050 -0.03448 -0.05481 + Iteration 1 RMS(Cart)= 0.00363922 RMS(Int)= 0.00000703 + Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000431 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 + Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000075 + Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000083 + ITry= 1 IFail=0 DXMaxC= 2.25D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63251 -0.00006 0.00014 -0.00010 0.00005 2.63256 + R2 2.64236 0.00015 -0.00010 0.00004 -0.00006 2.64230 + R3 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 + R4 2.63981 0.00003 -0.00013 0.00012 -0.00001 2.63980 + R5 2.05584 0.00000 -0.00001 0.00000 -0.00001 2.05584 + R6 2.64791 -0.00065 0.00006 -0.00006 0.00000 2.64791 + R7 2.59273 -0.00078 -0.00027 0.00002 -0.00026 2.59247 + R8 2.64183 0.00014 0.00009 0.00006 0.00015 2.64198 + R9 2.86148 0.00023 0.00015 0.00021 0.00036 2.86185 + R10 2.63256 0.00000 0.00009 -0.00005 0.00004 2.63260 + R11 2.05077 0.00006 0.00005 -0.00004 0.00002 2.05078 + R12 2.05685 -0.00001 0.00004 -0.00001 0.00002 2.05687 + R13 2.71757 -0.00049 0.00020 -0.00008 0.00012 2.71769 + R14 2.07257 -0.00002 -0.00029 0.00013 -0.00016 2.07241 + R15 2.06559 0.00000 -0.00007 0.00000 -0.00006 2.06553 + R16 2.87322 0.00044 0.00002 0.00011 0.00013 2.87335 + R17 5.43794 -0.00544 -0.00308 0.00064 -0.00241 5.43553 + R18 3.96841 -0.00721 -0.00001 0.00000 0.00000 3.96842 + R19 5.01473 0.00427 0.00005 -0.00042 -0.00038 5.01435 + R20 3.96843 0.02241 0.00001 0.00000 0.00000 3.96843 + R21 2.56289 -0.00056 -0.00012 -0.00030 -0.00043 2.56246 + R22 2.56597 0.00007 0.00045 0.00009 0.00054 2.56651 + R23 3.21009 -0.00001 -0.00016 0.00000 -0.00016 3.20993 + R24 1.91911 0.00000 0.00001 0.00001 0.00002 1.91914 + R25 2.74111 -0.00032 0.00006 -0.00006 0.00000 2.74111 + R26 1.92201 0.00001 0.00037 -0.00009 0.00028 1.92229 + R27 2.76163 -0.00007 -0.00011 0.00028 0.00016 2.76179 + R28 2.91044 -0.00011 0.00002 0.00010 0.00012 2.91056 + R29 2.06042 -0.00001 -0.00007 0.00008 0.00001 2.06043 + R30 2.91755 -0.00041 -0.00010 0.00021 0.00011 2.91766 + R31 2.88417 0.00003 -0.00003 -0.00003 -0.00006 2.88411 + R32 2.08144 0.00001 0.00017 -0.00004 0.00013 2.08157 + R33 2.07419 0.00000 0.00006 -0.00003 0.00003 2.07422 + R34 2.88440 0.00009 0.00003 -0.00001 0.00001 2.88441 + R35 2.07321 0.00002 0.00001 -0.00001 0.00000 2.07322 + R36 2.07244 -0.00007 -0.00009 0.00001 -0.00009 2.07236 + R37 2.90918 -0.00005 0.00005 -0.00003 0.00001 2.90920 + R38 2.88692 0.00033 0.00009 -0.00005 0.00004 2.88696 + R39 2.07445 0.00000 -0.00003 0.00001 -0.00001 2.07443 + R40 2.08065 0.00000 0.00002 -0.00001 0.00001 2.08066 + R41 2.07440 0.00000 0.00002 -0.00001 0.00001 2.07442 + R42 2.08145 0.00000 -0.00002 0.00001 -0.00001 2.08143 + R43 2.05895 0.00003 0.00010 -0.00001 0.00009 2.05904 + R44 2.89824 -0.00011 -0.00024 0.00016 -0.00008 2.89816 + R45 2.94757 0.00009 0.00017 -0.00018 -0.00001 2.94756 + R46 2.34870 0.00013 -0.00038 0.00001 -0.00037 2.34833 + R47 2.54092 -0.00073 0.00001 -0.00005 -0.00004 2.54089 + R48 2.90289 0.00000 -0.00025 0.00011 -0.00014 2.90275 + R49 2.90064 -0.00019 -0.00010 0.00002 -0.00008 2.90056 + R50 2.90415 -0.00001 0.00013 -0.00001 0.00012 2.90427 + R51 2.07406 0.00001 0.00003 0.00001 0.00005 2.07410 + R52 2.07415 0.00000 0.00000 0.00001 0.00001 2.07416 + R53 2.07352 0.00000 -0.00001 -0.00001 -0.00002 2.07349 + R54 2.07415 -0.00020 -0.00016 0.00005 -0.00012 2.07403 + R55 2.06725 -0.00001 -0.00007 0.00004 -0.00003 2.06722 + R56 2.07467 0.00002 0.00005 -0.00001 0.00003 2.07471 + R57 2.07426 0.00001 -0.00001 0.00002 0.00001 2.07426 + R58 2.07168 -0.00001 -0.00003 0.00001 -0.00001 2.07167 + R59 2.07425 -0.00001 -0.00001 0.00000 -0.00001 2.07424 + R60 3.58018 0.00010 0.00195 -0.00062 0.00133 3.58151 + R61 2.93506 0.00000 -0.00002 0.00007 0.00006 2.93512 + R62 2.82468 -0.00049 0.00002 -0.00011 -0.00010 2.82458 + R63 2.89662 0.00000 0.00031 -0.00009 0.00023 2.89685 + R64 2.89393 0.00011 -0.00012 -0.00004 -0.00015 2.89378 + R65 2.88524 0.00015 -0.00014 0.00000 -0.00014 2.88510 + R66 2.07465 -0.00002 0.00003 -0.00002 0.00000 2.07465 + R67 2.06711 0.00001 0.00002 0.00000 0.00002 2.06713 + R68 2.79500 -0.00017 -0.00009 -0.00018 -0.00027 2.79474 + R69 2.88321 0.00020 0.00005 0.00002 0.00007 2.88327 + R70 2.07602 -0.00001 -0.00009 0.00003 -0.00006 2.07596 + R71 2.06775 0.00000 0.00002 -0.00002 0.00000 2.06776 + R72 2.06961 0.00001 0.00008 -0.00004 0.00004 2.06965 + R73 2.07122 0.00000 -0.00002 0.00004 0.00003 2.07124 + R74 2.06349 -0.00001 0.00004 -0.00001 0.00003 2.06353 + R75 2.07104 -0.00001 0.00004 -0.00003 0.00001 2.07105 + R76 2.07187 0.00000 0.00000 0.00000 0.00001 2.07187 + R77 2.60554 0.00003 -0.00001 0.00002 0.00001 2.60555 + R78 2.69078 0.00006 0.00011 -0.00006 0.00006 2.69083 + R79 2.68075 0.00015 -0.00005 0.00005 -0.00001 2.68075 + R80 2.05374 0.00000 0.00002 -0.00001 0.00001 2.05374 + R81 2.59602 -0.00006 0.00011 -0.00012 -0.00001 2.59600 + R82 2.05341 0.00000 -0.00003 0.00003 -0.00001 2.05340 + R83 2.70142 0.00009 0.00006 -0.00003 0.00003 2.70146 + R84 2.68589 -0.00002 -0.00001 -0.00003 -0.00004 2.68585 + R85 2.68218 -0.00007 0.00008 0.00000 0.00007 2.68225 + R86 2.05848 0.00001 0.00012 -0.00008 0.00004 2.05853 + R87 2.68114 0.00001 0.00001 -0.00004 -0.00003 2.68111 + R88 2.61413 0.00011 -0.00017 0.00006 -0.00011 2.61402 + R89 2.64963 0.00017 0.00015 -0.00005 0.00010 2.64974 + R90 2.78053 0.00020 0.00040 -0.00014 0.00026 2.78078 + R91 2.63762 0.00009 0.00022 -0.00001 0.00020 2.63783 + R92 2.78776 -0.00013 0.00046 -0.00014 0.00031 2.78807 + R93 2.59527 -0.00011 -0.00012 0.00001 -0.00010 2.59517 + R94 2.82225 0.00002 -0.00007 -0.00003 -0.00010 2.82215 + R95 2.69195 -0.00016 -0.00004 0.00000 -0.00004 2.69191 + R96 2.76648 -0.00002 -0.00003 0.00001 -0.00003 2.76645 + R97 2.04737 0.00000 0.00001 0.00001 0.00002 2.04739 + R98 2.06964 0.00001 0.00003 0.00000 0.00003 2.06966 + R99 2.07184 -0.00005 -0.00004 0.00000 -0.00004 2.07180 + R100 2.07184 -0.00002 -0.00010 0.00002 -0.00008 2.07175 + R101 2.55175 0.00001 0.00006 0.00005 0.00011 2.55186 + R102 2.30780 0.00006 0.00000 0.00003 0.00003 2.30783 + R103 2.72781 -0.00004 -0.00001 -0.00001 -0.00002 2.72779 + R104 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 + R105 2.06986 0.00000 -0.00001 -0.00001 -0.00002 2.06984 + R106 2.85702 0.00001 0.00002 0.00000 0.00002 2.85704 + R107 2.07335 0.00000 -0.00002 0.00000 -0.00002 2.07333 + R108 2.07062 0.00003 0.00008 -0.00003 0.00005 2.07067 + R109 2.07242 0.00000 -0.00002 0.00001 -0.00002 2.07241 + R110 2.60996 0.00004 -0.00027 0.00005 -0.00022 2.60974 + R111 2.68868 0.00003 0.00003 0.00006 0.00009 2.68877 + R112 2.67121 -0.00013 0.00043 -0.00013 0.00030 2.67151 + R113 2.04840 0.00007 0.00002 0.00003 0.00005 2.04845 + R114 2.59875 0.00005 -0.00011 -0.00003 -0.00014 2.59862 + R115 2.05549 0.00001 -0.00004 0.00000 -0.00004 2.05545 + R116 2.68446 0.00002 0.00004 -0.00006 -0.00002 2.68443 + R117 2.70387 -0.00001 -0.00017 0.00002 -0.00015 2.70372 + R118 2.68545 0.00015 0.00000 0.00004 0.00004 2.68549 + R119 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 + R120 2.59881 -0.00001 0.00000 0.00002 0.00002 2.59883 + R121 2.05154 0.00009 -0.00021 0.00014 -0.00007 2.05147 + R122 2.68417 0.00000 0.00001 -0.00001 0.00000 2.68417 + R123 2.67826 0.00003 -0.00006 0.00001 -0.00005 2.67821 + R124 2.05663 -0.00001 0.00006 -0.00003 0.00003 2.05665 + R125 2.60331 0.00003 -0.00002 0.00001 0.00000 2.60331 + R126 2.05854 0.00000 0.00000 0.00000 0.00000 2.05853 + R127 2.05733 0.00000 0.00001 -0.00001 0.00000 2.05734 + R128 2.07000 0.00000 -0.00009 0.00004 -0.00005 2.06995 + R129 2.07271 0.00001 0.00006 -0.00003 0.00002 2.07273 + R130 2.66065 -0.00005 0.00014 -0.00008 0.00006 2.66071 + R131 3.02356 -0.01196 0.00000 0.00000 0.00000 3.02356 + R132 1.85137 0.00048 -0.00035 0.00018 -0.00017 1.85121 + R133 2.05937 -0.00005 0.00010 -0.00002 0.00008 2.05945 + R134 2.85225 0.00314 -0.00219 0.00042 -0.00178 2.85047 + R135 2.83734 -0.00002 0.00016 -0.00005 0.00011 2.83745 + R136 2.86169 0.00332 -0.00077 0.00036 -0.00043 2.86126 + R137 2.06808 0.00000 -0.00009 0.00002 -0.00007 2.06801 + R138 2.08003 0.00008 -0.00015 0.00011 -0.00004 2.07999 + R139 2.06481 -0.00003 0.00029 -0.00010 0.00018 2.06499 + R140 2.06637 -0.00003 0.00017 -0.00015 0.00001 2.06638 + R141 2.07014 -0.00287 0.00014 -0.00002 0.00014 2.07027 + R142 2.06413 0.00008 -0.00007 0.00003 -0.00003 2.06410 + R143 2.60011 -0.00001 0.00001 0.00003 0.00004 2.60015 + R144 2.05090 0.00008 0.00001 0.00005 0.00007 2.05096 + R145 2.05632 0.00002 0.00001 0.00001 0.00002 2.05634 + R146 2.67572 0.00004 -0.00005 0.00001 -0.00004 2.67569 + R147 2.60209 0.00006 -0.00002 0.00004 0.00002 2.60211 + R148 2.05860 0.00001 0.00001 -0.00001 0.00000 2.05860 + R149 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 + A1 2.09707 -0.00004 0.00017 -0.00010 0.00008 2.09715 + A2 2.08715 0.00002 -0.00007 0.00003 -0.00005 2.08710 + A3 2.09879 0.00003 -0.00009 0.00007 -0.00003 2.09876 + A4 2.08588 -0.00017 -0.00005 0.00009 0.00004 2.08592 + A5 2.12354 0.00009 -0.00011 -0.00002 -0.00013 2.12341 + A6 2.07367 0.00008 0.00016 -0.00007 0.00010 2.07377 + A7 2.11289 0.00033 -0.00009 0.00001 -0.00007 2.11281 + A8 2.06704 0.00076 0.00048 -0.00015 0.00032 2.06737 + A9 2.10316 -0.00109 -0.00040 0.00014 -0.00025 2.10291 + A10 2.06878 -0.00008 0.00018 -0.00013 0.00005 2.06883 + A11 2.10789 -0.00013 0.00075 0.00006 0.00082 2.10871 + A12 2.10195 0.00021 -0.00077 0.00007 -0.00071 2.10124 + A13 2.11061 -0.00004 -0.00012 0.00011 0.00000 2.11061 + A14 2.06568 0.00006 0.00016 0.00004 0.00020 2.06588 + A15 2.10689 -0.00002 -0.00005 -0.00015 -0.00019 2.10670 + A16 2.09054 -0.00001 -0.00007 0.00001 -0.00007 2.09047 + A17 2.09900 0.00002 0.00001 0.00002 0.00003 2.09903 + A18 2.09362 -0.00001 0.00006 -0.00003 0.00004 2.09365 + A19 1.95520 -0.00095 -0.00025 0.00015 -0.00009 1.95511 + A20 1.89074 0.00014 -0.00001 0.00012 0.00011 1.89085 + A21 1.85210 -0.00010 -0.00050 0.00019 -0.00032 1.85179 + A22 1.97130 -0.00002 0.00043 -0.00015 0.00029 1.97159 + A23 1.90157 0.00001 0.00084 -0.00015 0.00070 1.90227 + A24 1.89528 -0.00012 -0.00123 0.00034 -0.00089 1.89439 + A25 1.95093 0.00010 0.00052 -0.00035 0.00016 1.95109 + A26 0.96565 0.00124 -0.00011 0.00013 0.00002 0.96567 + A27 1.98602 -0.00042 -0.00031 0.00003 -0.00028 1.98574 + A28 2.14242 0.00021 0.00029 -0.00015 0.00014 2.14256 + A29 2.15474 0.00021 0.00001 0.00011 0.00013 2.15486 + A30 2.05444 -0.00004 0.00059 -0.00015 0.00038 2.05482 + A31 2.18004 -0.00021 0.00143 -0.00042 0.00095 2.18099 + A32 2.03971 0.00018 -0.00108 0.00064 -0.00049 2.03922 + A33 2.00065 -0.00033 -0.00034 -0.00014 -0.00046 2.00019 + A34 2.19510 0.00137 -0.00003 -0.00010 -0.00012 2.19498 + A35 1.97423 -0.00069 -0.00102 0.00009 -0.00093 1.97331 + A36 1.88211 0.00022 -0.00044 -0.00006 -0.00050 1.88161 + A37 1.86457 0.00035 0.00088 -0.00016 0.00072 1.86529 + A38 1.93626 -0.00070 -0.00034 0.00019 -0.00015 1.93611 + A39 1.90846 0.00002 -0.00008 -0.00001 -0.00009 1.90837 + A40 1.94551 0.00020 0.00013 -0.00001 0.00012 1.94564 + A41 1.92461 -0.00007 -0.00013 0.00003 -0.00010 1.92452 + A42 1.98264 -0.00008 -0.00033 0.00027 -0.00006 1.98259 + A43 1.89560 0.00002 -0.00002 0.00000 -0.00002 1.89558 + A44 1.88201 0.00002 -0.00005 0.00003 -0.00002 1.88199 + A45 1.89835 -0.00013 0.00016 -0.00008 0.00007 1.89842 + A46 1.94384 0.00016 0.00031 -0.00017 0.00014 1.94398 + A47 1.85674 0.00000 -0.00005 -0.00007 -0.00012 1.85661 + A48 1.94125 0.00016 -0.00004 0.00000 -0.00004 1.94120 + A49 1.90127 -0.00013 -0.00014 0.00005 -0.00009 1.90118 + A50 1.96911 -0.00009 -0.00023 -0.00002 -0.00025 1.96887 + A51 1.85317 -0.00001 0.00003 -0.00003 0.00000 1.85317 + A52 1.88665 0.00001 0.00014 -0.00005 0.00009 1.88674 + A53 1.90866 0.00007 0.00027 0.00005 0.00032 1.90897 + A54 1.92241 -0.00010 -0.00003 0.00002 -0.00001 1.92240 + A55 1.91290 0.00000 0.00011 -0.00001 0.00010 1.91299 + A56 1.91787 0.00006 -0.00006 0.00002 -0.00004 1.91783 + A57 1.93586 0.00002 -0.00006 0.00003 -0.00003 1.93583 + A58 1.91219 0.00004 0.00000 -0.00001 -0.00002 1.91217 + A59 1.86172 -0.00002 0.00005 -0.00005 0.00000 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point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 21:38:12 2021, MaxMem= 4294967296 cpu: 297.5 elap: 21.8 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 8.02D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.176268 -5.505906 -2.009885 + 2 6 0 -3.455975 -4.466125 -2.893810 + 3 6 0 -2.801210 -3.241202 -2.744689 + 4 6 0 -1.857087 -3.045306 -1.727997 + 5 6 0 -1.608349 -4.093252 -0.836616 + 6 6 0 -2.262775 -5.315998 -0.968464 + 7 1 0 -3.686906 -6.460487 -2.124217 + 8 1 0 -4.184406 -4.577357 -3.694150 + 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6.586687 -1.835778 2.137441 + 90 1 0 5.078457 -2.546205 2.728998 + 91 6 0 5.538151 -3.043051 0.657542 + 92 1 0 6.084741 -3.965016 0.892024 + 93 1 0 4.507709 -3.301994 0.389564 + 94 1 0 6.006582 -2.572062 -0.215055 + 95 8 0 4.637513 -0.282628 3.616672 + 96 6 0 3.241767 0.366511 -0.506362 + 97 6 0 2.526734 -0.801696 -0.329676 + 98 6 0 4.029376 0.521964 -1.681085 + 99 6 0 2.598860 -1.861040 -1.263026 + 100 1 0 1.904160 -0.931331 0.548183 + 101 6 0 4.090855 -0.475333 -2.625858 + 102 1 0 4.614270 1.428911 -1.816836 + 103 6 0 1.917340 -3.088688 -1.047740 + 104 6 0 3.388578 -1.697441 -2.444811 + 105 1 0 4.700526 -0.344949 -3.518893 + 106 6 0 1.994509 -4.102999 -1.973217 + 107 1 0 1.330444 -3.200653 -0.141361 + 108 6 0 3.441285 -2.761066 -3.384740 + 109 6 0 2.757089 -3.934660 -3.155896 + 110 1 0 1.459648 -5.035425 -1.802990 + 111 1 0 4.035139 -2.635854 -4.289336 + 112 1 0 2.805286 -4.742883 -3.883709 + 113 6 0 2.477142 3.322729 -0.699813 + 114 1 0 2.383676 2.526425 -1.446138 + 115 16 0 -0.944962 3.937527 1.811929 + 116 6 0 -1.028384 -1.778967 -1.672180 + 117 1 0 -0.086829 -2.006675 -2.186657 + 118 8 0 -0.640016 -1.422081 -0.366718 + 119 6 0 -1.733174 -0.556097 -2.425743 + 120 1 0 -1.892508 0.174038 -1.632513 + 121 6 0 -0.772018 0.023735 -3.433341 + 122 6 0 -0.728690 -0.608830 -4.794416 + 123 1 0 -0.049230 -0.066603 -5.459183 + 124 1 0 -0.339023 -1.629860 -4.663413 + 125 1 0 -1.715464 -0.687957 -5.257138 + 126 6 0 0.569427 0.490541 -2.908786 + 127 1 0 1.404553 -0.092239 -3.307076 + 128 1 0 0.538871 1.515799 -3.293650 + 129 1 0 0.613534 0.485907 -1.817411 + 130 1 0 -1.432248 -1.104749 0.114236 + 131 6 0 2.081831 -2.816579 2.736285 + 132 6 0 2.314504 -4.160307 2.553323 + 133 1 0 2.906682 -2.127179 2.885528 + 134 1 0 3.333433 -4.542069 2.541121 + 135 6 0 -0.065527 -4.590436 2.413257 + 136 6 0 1.230426 -5.054711 2.381215 + 137 1 0 -0.900769 -5.279915 2.296178 + 138 1 0 1.425894 -6.115076 2.232104 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373477 0.0355098 0.0300661 + Leave Link 202 at Thu Oct 7 21:38:13 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13255.9579473045 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4028457002 Hartrees. + Nuclear repulsion after empirical dispersion term = 13255.5551016043 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7271 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.28D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 642 + GePol: Fraction of low-weight points (<1% of avg) = 8.83% + GePol: Cavity surface area = 897.591 Ang**2 + GePol: Cavity volume = 1288.504 Ang**3 + Leave Link 301 at Thu Oct 7 21:38:16 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1218 1221 1224 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 21:38:25 2021, MaxMem= 4294967296 cpu: 136.8 elap: 8.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 21:38:26 2021, MaxMem= 4294967296 cpu: 16.3 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999996 0.000030 -0.000212 0.002838 Ang= 0.33 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10222289404 + Leave Link 401 at Thu Oct 7 21:38:48 2021, MaxMem= 4294967296 cpu: 311.1 elap: 21.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158602323. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.69D-14 for 453. + Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 7269 6740. + Iteration 1 A^-1*A deviation from unit magnitude is 1.67D-14 for 453. + Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 6361 146. + E= -3705.21540209038 + DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21540209038 IErMin= 1 ErrMin= 2.18D-04 + ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-05 BMatP= 7.60D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=1.42D-03 OVMax= 2.20D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.52D-05 CP: 1.00D+00 + E= -3705.21553867181 Delta-E= -0.000136581431 Rises=F Damp=F + DIIS: error= 3.08D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21553867181 IErMin= 2 ErrMin= 3.08D-05 + ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 7.60D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.644D-01 0.106D+01 + Coeff: -0.644D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.74D-04 DE=-1.37D-04 OVMax= 2.90D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.12D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21553978606 Delta-E= -0.000001114244 Rises=F Damp=F + DIIS: error= 9.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21553978606 IErMin= 3 ErrMin= 9.69D-06 + ErrMax= 9.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 8.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.390D-01 0.562D+00 0.477D+00 + Coeff: -0.390D-01 0.562D+00 0.477D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=1.35D-04 DE=-1.11D-06 OVMax= 1.85D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.04D-07 CP: 1.00D+00 1.07D+00 6.30D-01 + E= -3705.21554040607 Delta-E= -0.000000620013 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21554040607 IErMin= 4 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-08 BMatP= 6.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-01 0.140D+00 0.278D+00 0.593D+00 + Coeff: -0.111D-01 0.140D+00 0.278D+00 0.593D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.87D-07 MaxDP=4.57D-05 DE=-6.20D-07 OVMax= 7.83D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.77D-07 CP: 1.00D+00 1.07D+00 7.07D-01 7.36D-01 + E= -3705.21554048930 Delta-E= -0.000000083230 Rises=F Damp=F + DIIS: error= 2.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21554048930 IErMin= 5 ErrMin= 2.08D-06 + ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 9.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-02 0.545D-02 0.104D+00 0.361D+00 0.531D+00 + Coeff: -0.128D-02 0.545D-02 0.104D+00 0.361D+00 0.531D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=1.95D-05 DE=-8.32D-08 OVMax= 2.76D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.40D-08 CP: 1.00D+00 1.07D+00 7.14D-01 8.08D-01 6.54D-01 + E= -3705.21554050280 Delta-E= -0.000000013501 Rises=F Damp=F + DIIS: error= 9.61D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21554050280 IErMin= 6 ErrMin= 9.61D-07 + ErrMax= 9.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 1.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-03-0.140D-01 0.316D-01 0.153D+00 0.324D+00 0.505D+00 + Coeff: 0.495D-03-0.140D-01 0.316D-01 0.153D+00 0.324D+00 0.505D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.00D-08 MaxDP=6.05D-06 DE=-1.35D-08 OVMax= 8.59D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.80D-08 CP: 1.00D+00 1.07D+00 7.19D-01 8.12D-01 6.81D-01 + CP: 5.31D-01 + E= -3705.21554050391 Delta-E= -0.000000001106 Rises=F Damp=F + DIIS: error= 3.06D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21554050391 IErMin= 7 ErrMin= 3.06D-07 + ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-03-0.916D-02 0.993D-02 0.595D-01 0.148D+00 0.308D+00 + Coeff-Com: 0.483D+00 + Coeff: 0.418D-03-0.916D-02 0.993D-02 0.595D-01 0.148D+00 0.308D+00 + Coeff: 0.483D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.64D-08 MaxDP=1.65D-06 DE=-1.11D-09 OVMax= 3.27D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.04D-08 CP: 1.00D+00 1.07D+00 7.20D-01 8.11D-01 6.81D-01 + CP: 5.70D-01 5.84D-01 + E= -3705.21554050403 Delta-E= -0.000000000127 Rises=F Damp=F + DIIS: error= 9.27D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21554050403 IErMin= 8 ErrMin= 9.27D-08 + ErrMax= 9.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-03-0.261D-02 0.791D-03 0.884D-02 0.290D-01 0.845D-01 + Coeff-Com: 0.245D+00 0.634D+00 + Coeff: 0.138D-03-0.261D-02 0.791D-03 0.884D-02 0.290D-01 0.845D-01 + Coeff: 0.245D+00 0.634D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.62D-09 MaxDP=6.53D-07 DE=-1.27D-10 OVMax= 8.09D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21554050 A.U. after 8 cycles + NFock= 8 Conv=0.46D-08 -V/T= 2.0042 + KE= 3.689841956500D+03 PE=-3.517216333631D+04 EE= 1.452155073770D+04 + Leave Link 502 at Thu Oct 7 21:57:49 2021, MaxMem= 4294967296 cpu: 17112.4 elap: 1141.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 279 + Leave Link 701 at Thu Oct 7 21:58:30 2021, MaxMem= 4294967296 cpu: 606.4 elap: 41.2 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 21:58:30 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 22:02:35 2021, MaxMem= 4294967296 cpu: 3848.3 elap: 245.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.43202795D+00-5.93709335D-02-1.48130638D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000094532 0.000061671 0.000121721 + 2 6 0.000031055 -0.000174551 -0.000027552 + 3 6 -0.000208088 0.000114169 -0.000097871 + 4 6 0.000009296 0.000044556 0.000145219 + 5 6 0.000025237 -0.000143158 0.000061540 + 6 6 -0.000107345 0.000036545 -0.000117644 + 7 1 0.000005995 0.000000557 0.000004953 + 8 1 0.000002367 0.000011721 0.000002703 + 9 1 0.000007121 -0.000011029 -0.000090143 + 10 1 -0.000022084 0.000015722 0.000004772 + 11 8 0.000073278 0.000094609 -0.000140603 + 12 6 -0.000011270 0.000083075 0.000237357 + 13 1 0.000053527 0.000002296 0.000050895 + 14 1 -0.000011134 0.000047098 -0.000038469 + 15 17 0.025679362 -0.004432349 0.006273685 + 16 6 0.000335658 -0.000170856 -0.000048109 + 17 7 0.000255598 -0.000134718 0.000122572 + 18 1 -0.000247003 0.000118767 0.000052471 + 19 7 0.000070225 -0.000165348 0.000385467 + 20 1 0.000002078 0.000060695 0.000001311 + 21 6 -0.000107675 0.000063478 -0.000068584 + 22 6 -0.000049749 -0.000061146 -0.000025417 + 23 1 0.000050459 0.000002161 0.000003047 + 24 6 0.000028058 -0.000009897 -0.000027074 + 25 6 0.000013011 0.000010005 0.000013066 + 26 1 -0.000034367 0.000006783 -0.000018264 + 27 1 -0.000019196 0.000014256 0.000001082 + 28 6 -0.000020264 0.000000241 0.000005529 + 29 1 -0.000010837 -0.000015347 0.000000210 + 30 1 -0.000004853 -0.000018962 0.000046467 + 31 1 0.000002985 0.000002205 0.000000897 + 32 1 -0.000000453 0.000010469 0.000014189 + 33 1 0.000011168 0.000009677 0.000006258 + 34 1 0.000008889 -0.000010739 -0.000001753 + 35 6 -0.000097148 0.000447827 -0.000448758 + 36 1 -0.000059841 0.000064043 0.000044932 + 37 6 0.000764460 0.000086185 -0.000072719 + 38 6 -0.000077222 -0.000100810 0.000137202 + 39 6 -0.000007168 0.000012319 -0.000076337 + 40 1 0.000012021 0.000008999 0.000018126 + 41 1 0.000019946 0.000000326 0.000000913 + 42 1 0.000009862 0.000003510 -0.000008912 + 43 6 0.000151099 -0.000032354 -0.000107710 + 44 1 0.000110088 0.000046761 -0.000125672 + 45 1 -0.000014930 0.000022798 -0.000003903 + 46 1 0.000006927 0.000033133 -0.000006148 + 47 6 0.000000453 -0.000059580 0.000003120 + 48 1 0.000006683 0.000004665 -0.000009019 + 49 1 -0.000004640 0.000004137 0.000001797 + 50 1 -0.000008857 0.000000732 0.000007563 + 51 8 -0.001164044 -0.000040844 -0.000387288 + 52 6 0.000057646 -0.000047822 0.000252924 + 53 6 -0.000050280 0.000001091 0.000076710 + 54 6 0.000047093 -0.000039623 0.000009205 + 55 6 0.000039270 0.000020508 -0.000080484 + 56 1 -0.000005772 -0.000029474 -0.000023138 + 57 1 -0.000000457 0.000008293 0.000004725 + 58 1 -0.000002065 0.000013353 -0.000011141 + 59 1 0.000003222 0.000002097 -0.000003124 + 60 1 -0.000013308 -0.000008415 -0.000011487 + 61 1 0.000004572 -0.000008980 0.000021196 + 62 7 -0.000048379 0.000039227 0.000154801 + 63 6 -0.000032647 -0.000004453 -0.000004304 + 64 1 -0.000012502 0.000029946 -0.000016794 + 65 1 -0.000002480 0.000006411 0.000002916 + 66 1 0.000003473 -0.000000846 -0.000017507 + 67 6 -0.000100015 0.000018525 -0.000045964 + 68 6 0.000095228 0.000039278 0.000008008 + 69 6 -0.000076488 -0.000000119 0.000010342 + 70 6 -0.000023196 -0.000020934 0.000002043 + 71 1 -0.000008262 -0.000015285 0.000009060 + 72 6 0.000020638 0.000029995 0.000010227 + 73 1 0.000024093 -0.000007345 0.000002009 + 74 6 -0.000031253 -0.000011711 -0.000018391 + 75 1 -0.000008788 -0.000019204 0.000010105 + 76 7 -0.000159029 0.000014174 0.000125875 + 77 6 0.000133898 -0.000102890 -0.000043025 + 78 6 0.000035320 0.000065450 0.000024376 + 79 6 0.000113516 -0.000063813 0.000140787 + 80 6 -0.000000180 -0.000064506 -0.000073277 + 81 1 -0.000041990 0.000005193 0.000017170 + 82 6 0.000023427 0.000031533 -0.000024623 + 83 1 -0.000004329 -0.000012364 0.000002450 + 84 1 0.000017391 -0.000002852 -0.000045672 + 85 1 0.000002452 0.000002019 0.000004312 + 86 6 -0.000120318 0.000110822 -0.000031949 + 87 8 0.000081553 -0.000066519 0.000025534 + 88 6 0.000035124 0.000036054 -0.000000439 + 89 1 0.000001557 -0.000009244 0.000007529 + 90 1 0.000007984 -0.000008457 -0.000004682 + 91 6 0.000011066 0.000022856 -0.000004234 + 92 1 0.000001988 -0.000003328 -0.000000861 + 93 1 0.000022599 -0.000001311 0.000012175 + 94 1 -0.000008530 -0.000008901 0.000004220 + 95 8 0.000031648 0.000011862 -0.000059451 + 96 6 -0.000042635 0.000264512 -0.000137644 + 97 6 0.000047124 -0.000141859 0.000102375 + 98 6 0.000133588 0.000018621 0.000088149 + 99 6 -0.000041644 -0.000032985 -0.000132823 + 100 1 0.000009575 -0.000011779 -0.000050765 + 101 6 -0.000003575 0.000056218 0.000020685 + 102 1 -0.000061446 -0.000023681 -0.000002945 + 103 6 -0.000051528 0.000014408 -0.000034632 + 104 6 -0.000051193 -0.000076176 0.000023310 + 105 1 -0.000008165 -0.000002149 -0.000011325 + 106 6 0.000021062 -0.000041456 -0.000048859 + 107 1 -0.000032047 -0.000088269 -0.000131830 + 108 6 0.000039306 0.000023782 0.000018761 + 109 6 -0.000009506 -0.000002756 0.000002465 + 110 1 0.000003070 0.000022526 0.000015873 + 111 1 -0.000010637 -0.000013271 -0.000007856 + 112 1 0.000018797 0.000013532 0.000013936 + 113 6 -0.000105772 -0.000031420 -0.000083251 + 114 1 0.000009428 -0.000004504 0.000006134 + 115 16 0.000002726 -0.000034346 0.000004866 + 116 6 0.004209021 0.010225792 0.005901165 + 117 1 0.000031159 0.000031636 0.000021266 + 118 8 -0.000456971 0.000022305 -0.000210700 + 119 6 -0.003952963 -0.010501270 -0.006716365 + 120 1 -0.000083452 0.000005690 0.000062861 + 121 6 0.003062692 0.015281031 0.002600005 + 122 6 0.000311279 0.000205534 0.000060015 + 123 1 -0.000070540 -0.000049485 -0.000022417 + 124 1 -0.000210267 -0.000040286 0.000001348 + 125 1 -0.000055078 -0.000081459 -0.000068665 + 126 6 -0.000327923 -0.000230989 -0.000088435 + 127 1 0.000067647 0.000069442 0.000067117 + 128 1 -0.028857407 -0.010806748 -0.008201009 + 129 1 0.000038548 0.000047890 -0.000080931 + 130 1 0.000886607 -0.000115131 0.000549473 + 131 6 -0.000017636 0.000039527 0.000142712 + 132 6 -0.000025352 0.000037464 0.000083880 + 133 1 -0.000030106 0.000001681 -0.000038307 + 134 1 -0.000015539 0.000011222 0.000014016 + 135 6 0.000004741 0.000035735 0.000022554 + 136 6 -0.000007733 -0.000020145 0.000017510 + 137 1 0.000016011 0.000007018 -0.000008253 + 138 1 -0.000001027 -0.000000198 -0.000002729 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028857407 RMS 0.002366682 + Leave Link 716 at Thu Oct 7 22:02:36 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022468270 RMS 0.001118050 + Search for a local minimum. + Step number 50 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .24974D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + DE= -1.95D-05 DEPred=-1.14D-05 R= 1.71D+00 + TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 4.7475D-01 1.3342D-01 + Trust test= 1.71D+00 RLast= 4.45D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 + ITU= 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 + ITU= 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00196 0.00250 0.00271 0.00273 0.00297 + Eigenvalues --- 0.00330 0.00343 0.00414 0.00459 0.00505 + Eigenvalues --- 0.00520 0.00567 0.00614 0.00642 0.00688 + Eigenvalues --- 0.00838 0.00867 0.00884 0.00997 0.01165 + Eigenvalues --- 0.01242 0.01342 0.01386 0.01398 0.01425 + Eigenvalues --- 0.01476 0.01505 0.01531 0.01556 0.01649 + Eigenvalues --- 0.01715 0.01776 0.01781 0.01792 0.01797 + Eigenvalues --- 0.01813 0.01827 0.01847 0.01855 0.01891 + Eigenvalues --- 0.01935 0.01960 0.01994 0.02002 0.02007 + Eigenvalues --- 0.02011 0.02017 0.02028 0.02053 0.02072 + Eigenvalues --- 0.02086 0.02104 0.02106 0.02114 0.02120 + Eigenvalues --- 0.02125 0.02135 0.02137 0.02147 0.02150 + Eigenvalues --- 0.02154 0.02157 0.02166 0.02171 0.02174 + Eigenvalues --- 0.02178 0.02183 0.02204 0.02216 0.02242 + Eigenvalues --- 0.02255 0.02270 0.02300 0.02321 0.02459 + Eigenvalues --- 0.02658 0.02727 0.02902 0.03005 0.03106 + Eigenvalues --- 0.03156 0.03288 0.03575 0.03620 0.03648 + Eigenvalues --- 0.03926 0.03975 0.04113 0.04146 0.04237 + Eigenvalues --- 0.04261 0.04480 0.04607 0.04652 0.04740 + Eigenvalues --- 0.04787 0.04845 0.04878 0.04917 0.04989 + Eigenvalues --- 0.05049 0.05107 0.05150 0.05197 0.05292 + Eigenvalues --- 0.05305 0.05316 0.05351 0.05391 0.05424 + Eigenvalues --- 0.05441 0.05456 0.05480 0.05541 0.05568 + Eigenvalues --- 0.05580 0.05616 0.05668 0.05677 0.05724 + Eigenvalues --- 0.05747 0.05789 0.05801 0.05807 0.05853 + Eigenvalues --- 0.05925 0.06087 0.06186 0.06338 0.06436 + Eigenvalues --- 0.06567 0.06833 0.06887 0.06982 0.07006 + Eigenvalues --- 0.07091 0.07215 0.07523 0.07575 0.07896 + Eigenvalues --- 0.07964 0.07972 0.08012 0.08169 0.08313 + Eigenvalues --- 0.08422 0.08464 0.08646 0.08858 0.09230 + Eigenvalues --- 0.09431 0.09653 0.10012 0.10706 0.10805 + Eigenvalues --- 0.11244 0.11293 0.11578 0.11871 0.11951 + Eigenvalues --- 0.12014 0.12512 0.13522 0.13676 0.13807 + Eigenvalues --- 0.14448 0.14955 0.15227 0.15664 0.15856 + Eigenvalues --- 0.15888 0.15945 0.15968 0.15981 0.15982 + Eigenvalues --- 0.15983 0.15989 0.15992 0.15994 0.15997 + Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16008 + Eigenvalues --- 0.16016 0.16022 0.16025 0.16034 0.16050 + Eigenvalues --- 0.16057 0.16062 0.16088 0.16116 0.16248 + Eigenvalues --- 0.16394 0.17291 0.17662 0.18322 0.18849 + Eigenvalues --- 0.19217 0.19653 0.20010 0.20222 0.20552 + Eigenvalues --- 0.21413 0.21711 0.21983 0.22001 0.22009 + Eigenvalues --- 0.22015 0.22262 0.22347 0.22420 0.22675 + Eigenvalues --- 0.22699 0.22812 0.23438 0.23494 0.23550 + Eigenvalues --- 0.23778 0.23999 0.24323 0.24354 0.24571 + Eigenvalues --- 0.24688 0.24755 0.24798 0.24905 0.24989 + Eigenvalues --- 0.25005 0.25210 0.25276 0.25554 0.25822 + Eigenvalues --- 0.26346 0.26448 0.26804 0.27286 0.27437 + Eigenvalues --- 0.28035 0.28427 0.28560 0.28669 0.28758 + Eigenvalues --- 0.28816 0.29100 0.29156 0.29360 0.29450 + Eigenvalues --- 0.29557 0.29721 0.30079 0.30422 0.31121 + Eigenvalues --- 0.31593 0.31799 0.32162 0.32934 0.33162 + Eigenvalues --- 0.33521 0.33529 0.33605 0.33660 0.33726 + Eigenvalues --- 0.33755 0.33867 0.33876 0.33883 0.33896 + Eigenvalues --- 0.33909 0.33924 0.33927 0.33933 0.33942 + Eigenvalues --- 0.33949 0.33959 0.34009 0.34011 0.34012 + Eigenvalues --- 0.34023 0.34054 0.34065 0.34097 0.34106 + Eigenvalues --- 0.34110 0.34127 0.34132 0.34146 0.34160 + Eigenvalues --- 0.34184 0.34207 0.34211 0.34251 0.34268 + Eigenvalues --- 0.34296 0.34335 0.34346 0.34372 0.34426 + Eigenvalues --- 0.34516 0.34563 0.34616 0.34684 0.34749 + Eigenvalues --- 0.34847 0.34887 0.34892 0.34900 0.34916 + Eigenvalues --- 0.34931 0.34947 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35015 0.35035 0.35053 0.35080 0.35119 + Eigenvalues --- 0.35142 0.35223 0.35298 0.35379 0.35499 + Eigenvalues --- 0.35536 0.35590 0.35697 0.36030 0.36209 + Eigenvalues --- 0.36586 0.36697 0.36736 0.37094 0.37426 + Eigenvalues --- 0.37991 0.38624 0.39040 0.39232 0.39426 + Eigenvalues --- 0.39855 0.39882 0.40258 0.40430 0.40759 + Eigenvalues --- 0.40989 0.41225 0.41902 0.41914 0.42012 + Eigenvalues --- 0.42145 0.42571 0.42731 0.42802 0.43141 + Eigenvalues --- 0.43330 0.44020 0.44400 0.44849 0.45619 + Eigenvalues --- 0.46304 0.46650 0.46927 0.47076 0.47792 + Eigenvalues --- 0.47849 0.47946 0.48288 0.48450 0.49031 + Eigenvalues --- 0.49100 0.49177 0.49679 0.50144 0.53175 + Eigenvalues --- 0.53619 0.54616 0.55592 0.58665 0.59566 + Eigenvalues --- 0.67635 0.77587 0.92156 0.95429 1.01671 + Eigenvalues --- 2.07366 2.78620 4.61468 7.20865 23.04361 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 + RFO step: Lambda=-2.51847220D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.95D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1785806707D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 1.50D-06 Info= 0 Equed=N FErr= 2.19D-12 BErr= 6.62D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.50724 -0.24137 0.13260 -0.30731 -0.38056 + RFO-DIIS coefs: 0.17109 0.03092 0.28772 -0.05671 -0.14363 + Iteration 1 RMS(Cart)= 0.00405994 RMS(Int)= 0.00000779 + Iteration 2 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000417 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 + Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000051 + ITry= 1 IFail=0 DXMaxC= 2.75D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63256 -0.00010 0.00003 -0.00008 -0.00005 2.63251 + R2 2.64230 0.00018 -0.00002 0.00008 0.00006 2.64237 + R3 2.05715 0.00000 0.00000 0.00000 0.00001 2.05716 + R4 2.63980 0.00004 0.00002 0.00009 0.00011 2.63991 + R5 2.05584 0.00000 -0.00001 0.00001 0.00000 2.05584 + R6 2.64791 -0.00065 -0.00003 -0.00007 -0.00010 2.64781 + R7 2.59247 -0.00077 -0.00035 0.00009 -0.00027 2.59220 + R8 2.64198 0.00012 0.00020 0.00005 0.00025 2.64223 + R9 2.86185 0.00019 0.00030 -0.00002 0.00028 2.86212 + R10 2.63260 -0.00001 0.00000 -0.00006 -0.00006 2.63254 + R11 2.05078 0.00006 0.00003 0.00004 0.00007 2.05086 + R12 2.05687 -0.00001 0.00003 -0.00001 0.00002 2.05689 + R13 2.71769 -0.00053 0.00005 -0.00013 -0.00007 2.71762 + R14 2.07241 0.00000 -0.00021 0.00009 -0.00012 2.07230 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-0.00010 -0.00009 0.00008 -0.00001 -0.01914 + D330 -3.13768 -0.00001 -0.00011 0.00004 -0.00006 -3.13774 + D331 3.08855 -0.00013 0.00009 -0.00032 -0.00023 3.08831 + D332 -0.03000 -0.00004 0.00007 -0.00036 -0.00029 -0.03029 + D333 3.13437 -0.00005 0.00144 -0.00093 0.00051 3.13489 + D334 0.00136 -0.00007 0.00188 -0.00119 0.00069 0.00205 + D335 -0.01921 -0.00007 0.00045 -0.00027 0.00018 -0.01903 + D336 3.13096 -0.00009 0.00089 -0.00053 0.00036 3.13132 + D337 0.01641 0.00008 -0.00062 0.00034 -0.00028 0.01613 + D338 -3.12791 0.00006 -0.00114 0.00073 -0.00041 -3.12832 + D339 -3.11348 0.00010 0.00035 -0.00031 0.00004 -3.11343 + D340 0.02538 0.00008 -0.00017 0.00009 -0.00008 0.02530 + D341 0.01479 0.00004 0.00072 -0.00040 0.00031 0.01511 + D342 -3.12395 0.00006 0.00126 -0.00081 0.00044 -3.12351 + D343 3.13360 -0.00005 0.00074 -0.00037 0.00037 3.13397 + D344 -0.00514 -0.00003 0.00128 -0.00078 0.00050 -0.00464 + D345 -0.00002 0.00001 -0.00029 0.00021 -0.00008 -0.00010 + D346 -3.13021 0.00002 -0.00058 0.00027 -0.00031 -3.13052 + D347 3.13276 0.00003 -0.00075 0.00048 -0.00027 3.13249 + D348 0.00257 0.00004 -0.00104 0.00055 -0.00049 0.00208 + D349 -0.01279 -0.00003 -0.00027 0.00015 -0.00012 -0.01290 + D350 3.13276 -0.00001 -0.00035 0.00007 -0.00029 3.13248 + D351 3.12595 -0.00005 -0.00081 0.00057 -0.00025 3.12570 + D352 -0.01169 -0.00003 -0.00090 0.00048 -0.00042 -0.01210 + D353 0.01312 0.00004 -0.00015 0.00004 -0.00012 0.01300 + D354 -3.13504 0.00001 -0.00047 0.00029 -0.00018 -3.13521 + D355 -3.13986 0.00003 0.00013 -0.00003 0.00011 -3.13976 + D356 -0.00483 0.00000 -0.00018 0.00023 0.00005 -0.00479 + D357 -0.00644 -0.00003 0.00044 -0.00022 0.00022 -0.00622 + D358 -3.14144 -0.00001 0.00075 -0.00047 0.00028 -3.14116 + D359 3.13114 -0.00005 0.00052 -0.00013 0.00039 3.13153 + D360 -0.00387 -0.00003 0.00083 -0.00038 0.00045 -0.00342 + D361 -1.24564 -0.00010 0.00377 -0.00207 0.00170 -1.24393 + D362 3.02678 0.00036 0.00348 -0.00194 0.00154 3.02832 + D363 0.98722 0.00086 0.00359 -0.00214 0.00145 0.98868 + D364 0.05317 -0.00002 0.00502 0.00003 0.00505 0.05822 + D365 -2.74519 0.00069 0.00152 0.00220 0.00371 -2.74148 + D366 2.05443 0.00003 0.00354 0.00068 0.00422 2.05866 + D367 -2.20937 -0.00066 0.00328 0.00079 0.00407 -2.20530 + D368 2.09622 0.00014 0.00618 -0.00028 0.00590 2.10213 + D369 -0.70213 0.00085 0.00268 0.00189 0.00457 -0.69757 + D370 -2.18569 0.00019 0.00470 0.00038 0.00508 -2.18062 + D371 -0.16631 -0.00050 0.00444 0.00049 0.00493 -0.16139 + D372 -2.18922 -0.00010 0.00611 -0.00022 0.00589 -2.18333 + D373 1.29561 0.00062 0.00261 0.00195 0.00455 1.30016 + D374 -0.18795 -0.00005 0.00463 0.00043 0.00506 -0.18289 + D375 1.83143 -0.00073 0.00437 0.00054 0.00491 1.83634 + D376 -0.71900 -0.00062 -0.00094 -0.00053 -0.00148 -0.72048 + D377 3.07873 0.00131 -0.00164 -0.00019 -0.00184 3.07689 + D378 1.50013 0.00071 -0.00003 -0.00088 -0.00091 1.49922 + D379 -0.98532 0.00264 -0.00072 -0.00054 -0.00127 -0.98660 + D380 -2.82343 -0.00010 0.00015 -0.00065 -0.00049 -2.82392 + D381 0.97430 0.00183 -0.00054 -0.00031 -0.00085 0.97345 + D382 1.05083 0.00155 0.00280 -0.00128 0.00152 1.05235 + D383 3.10880 0.00142 0.00397 -0.00219 0.00177 3.11057 + D384 -1.11090 0.00147 0.00296 -0.00180 0.00115 -1.10975 + D385 3.07462 0.00015 0.00199 -0.00086 0.00113 3.07575 + D386 -1.15059 0.00002 0.00316 -0.00177 0.00139 -1.14920 + D387 0.91289 0.00007 0.00215 -0.00138 0.00077 0.91366 + D388 -0.70955 -0.00162 0.00269 -0.00097 0.00173 -0.70783 + D389 1.34842 -0.00174 0.00386 -0.00188 0.00198 1.35040 + D390 -2.87129 -0.00170 0.00284 -0.00149 0.00136 -2.86992 + D391 2.01100 -0.00114 -0.00306 -0.00107 -0.00412 2.00688 + D392 -2.18984 -0.00245 -0.00223 -0.00080 -0.00302 -2.19286 + D393 -0.15436 -0.00114 -0.00411 -0.00136 -0.00548 -0.15984 + D394 -0.49246 0.00011 -0.00378 -0.00084 -0.00461 -0.49707 + D395 1.58989 -0.00121 -0.00294 -0.00058 -0.00351 1.58638 + D396 -2.65782 0.00010 -0.00483 -0.00114 -0.00597 -2.66379 + D397 3.13266 -0.00002 0.00021 -0.00015 0.00005 3.13272 + D398 -0.01006 -0.00003 0.00014 -0.00012 0.00002 -0.01004 + D399 -0.01690 0.00000 -0.00002 -0.00022 -0.00024 -0.01714 + D400 3.12356 -0.00002 -0.00009 -0.00018 -0.00027 3.12329 + D401 -0.01515 0.00003 -0.00008 0.00005 -0.00003 -0.01517 + D402 3.13614 0.00001 -0.00002 0.00006 0.00005 3.13619 + D403 3.12532 0.00002 -0.00015 0.00009 -0.00006 3.12526 + D404 -0.00658 0.00000 -0.00008 0.00010 0.00002 -0.00656 + D405 0.01797 0.00000 -0.00017 0.00011 -0.00006 0.01791 + D406 -3.13336 0.00002 -0.00024 0.00010 -0.00014 -3.13349 + D407 -3.12522 -0.00004 0.00018 0.00004 0.00022 -3.12500 + D408 0.00664 -0.00002 0.00012 0.00003 0.00014 0.00679 + Item Value Threshold Converged? + Maximum Force 0.002316 0.000450 NO + RMS Force 0.000250 0.000300 YES + Maximum Displacement 0.027530 0.001800 NO + RMS Displacement 0.004054 0.001200 NO + Predicted change in Energy=-1.128167D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 22:02:43 2021, MaxMem= 4294967296 cpu: 92.0 elap: 7.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.59D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.183239 -5.501687 -2.019768 + 2 6 0 -3.463333 -4.458230 -2.899188 + 3 6 0 -2.806123 -3.234886 -2.747331 + 4 6 0 -1.859235 -3.044329 -1.732274 + 5 6 0 -1.609910 -4.096124 -0.845394 + 6 6 0 -2.266716 -5.317257 -0.979980 + 7 1 0 -3.695989 -6.454882 -2.136221 + 8 1 0 -4.193941 -4.565400 -3.698097 + 9 1 0 -0.890490 -3.939082 -0.048165 + 10 1 0 -2.060036 -6.125544 -0.280909 + 11 8 0 -3.121562 -2.212521 -3.605773 + 12 6 0 -3.105488 -0.932938 -2.949610 + 13 1 0 -3.803882 -0.969527 -2.104942 + 14 1 0 -3.472144 -0.211270 -3.684059 + 15 17 0 -1.454265 1.987050 -3.742345 + 16 6 0 -1.025510 3.163123 0.301767 + 17 7 0 -2.154773 2.564247 -0.149920 + 18 1 0 -2.140600 2.174458 -1.087612 + 19 7 0 0.018249 3.086770 -0.564354 + 20 1 0 -0.200072 2.638980 -1.451423 + 21 6 0 1.117376 4.045163 -0.663147 + 22 6 0 0.891662 4.890731 -1.930578 + 23 1 0 1.057266 4.688167 0.215346 + 24 6 0 3.640245 4.236098 -1.131141 + 25 6 0 2.060064 5.813716 -2.265409 + 26 1 0 0.721971 4.211169 -2.780790 + 27 1 0 -0.039370 5.456305 -1.795913 + 28 6 0 3.344977 5.001571 -2.418258 + 29 1 0 4.541715 3.619300 -1.233831 + 30 1 0 3.851487 4.954924 -0.330404 + 31 1 0 1.837355 6.371444 -3.184303 + 32 1 0 2.188629 6.560128 -1.466265 + 33 1 0 4.194272 5.652846 -2.662325 + 34 1 0 3.236228 4.296706 -3.257612 + 35 6 0 -3.331431 2.292781 0.653714 + 36 1 0 -3.267679 2.969494 1.505359 + 37 6 0 -3.250851 0.836696 1.128673 + 38 6 0 -4.647368 2.638166 -0.109190 + 39 6 0 -5.837690 2.354674 0.819316 + 40 1 0 -5.896931 1.293832 1.094633 + 41 1 0 -5.775117 2.947228 1.741099 + 42 1 0 -6.775818 2.619855 0.315793 + 43 6 0 -4.808566 1.824919 -1.400873 + 44 1 0 -3.982827 1.992328 -2.104151 + 45 1 0 -4.869751 0.752685 -1.193064 + 46 1 0 -5.730665 2.129694 -1.912980 + 47 6 0 -4.606993 4.137510 -0.444433 + 48 1 0 -4.492145 4.743897 0.463292 + 49 1 0 -3.771983 4.373198 -1.114523 + 50 1 0 -5.538316 4.437235 -0.942036 + 51 8 0 -3.000621 -0.056693 0.302218 + 52 6 0 -3.352260 -0.832608 2.943684 + 53 6 0 -3.623461 1.561254 3.514306 + 54 6 0 -3.694560 -0.641512 4.446638 + 55 6 0 -3.265488 0.784523 4.778951 + 56 1 0 -4.668981 1.895427 3.536362 + 57 1 0 -2.976745 2.429324 3.356764 + 58 1 0 -4.780187 -0.746395 4.577591 + 59 1 0 -3.205799 -1.404147 5.060483 + 60 1 0 -3.774589 1.187508 5.660965 + 61 1 0 -2.186665 0.835621 4.965735 + 62 7 0 -3.435124 0.569801 2.433454 + 63 6 0 -4.401160 -1.727033 2.272836 + 64 1 0 -4.132105 -1.965128 1.241645 + 65 1 0 -4.518068 -2.657836 2.839439 + 66 1 0 -5.368455 -1.210908 2.278564 + 67 6 0 -1.920555 -1.353729 2.790785 + 68 6 0 -1.665919 -2.699702 2.633961 + 69 6 0 -0.816826 -0.459095 2.886003 + 70 6 0 -0.341998 -3.207700 2.594576 + 71 1 0 -2.481744 -3.410462 2.532133 + 72 6 0 0.477552 -0.919120 2.876419 + 73 1 0 -0.989391 0.611800 2.950412 + 74 6 0 0.756105 -2.304628 2.743826 + 75 1 0 1.304256 -0.214026 2.954274 + 76 7 0 2.831400 2.639480 0.554211 + 77 6 0 3.286615 1.334244 0.603886 + 78 6 0 3.008643 3.241939 1.807993 + 79 6 0 3.742209 1.097630 1.902020 + 80 6 0 3.546100 2.296267 2.646281 + 81 1 0 3.808680 2.446340 3.686649 + 82 6 0 2.670864 4.654475 2.155685 + 83 1 0 3.049738 4.855753 3.163389 + 84 1 0 3.129000 5.386538 1.480320 + 85 1 0 1.587679 4.823181 2.165704 + 86 6 0 4.434641 -0.078742 2.430914 + 87 8 0 4.860343 -0.916414 1.460980 + 88 6 0 5.561350 -2.115827 1.852851 + 89 1 0 6.583229 -1.838559 2.142687 + 90 1 0 5.074910 -2.549436 2.733213 + 91 6 0 5.536797 -3.048253 0.662980 + 92 1 0 6.084179 -3.969369 0.898906 + 93 1 0 4.506714 -3.308601 0.394893 + 94 1 0 6.005131 -2.577881 -0.209995 + 95 8 0 4.635539 -0.283645 3.618000 + 96 6 0 3.240384 0.363191 -0.506038 + 97 6 0 2.523938 -0.804008 -0.328894 + 98 6 0 4.028606 0.517262 -1.680613 + 99 6 0 2.595577 -1.864079 -1.261656 + 100 1 0 1.900698 -0.932334 0.548727 + 101 6 0 4.089593 -0.480627 -2.624696 + 102 1 0 4.614427 1.423565 -1.816507 + 103 6 0 1.913045 -3.091070 -1.045952 + 104 6 0 3.386155 -1.701998 -2.443000 + 105 1 0 4.699596 -0.351508 -3.517686 + 106 6 0 1.990258 -4.106219 -1.970509 + 107 1 0 1.325251 -3.201644 -0.140032 + 108 6 0 3.438824 -2.766382 -3.382075 + 109 6 0 2.753824 -3.939412 -3.152740 + 110 1 0 1.454830 -5.038240 -1.799801 + 111 1 0 4.033180 -2.642092 -4.286468 + 112 1 0 2.802180 -4.748349 -3.879749 + 113 6 0 2.479832 3.319729 -0.702506 + 114 1 0 2.385117 2.522543 -1.447682 + 115 16 0 -0.932010 3.926271 1.816356 + 116 6 0 -1.028883 -1.779116 -1.671625 + 117 1 0 -0.086368 -2.006202 -2.184641 + 118 8 0 -0.642971 -1.427227 -0.364037 + 119 6 0 -1.730623 -0.553073 -2.422876 + 120 1 0 -1.886196 0.176825 -1.628718 + 121 6 0 -0.770843 0.025854 -3.431488 + 122 6 0 -0.731228 -0.605298 -4.793329 + 123 1 0 -0.051354 -0.064448 -5.458755 + 124 1 0 -0.344350 -1.627537 -4.663267 + 125 1 0 -1.718932 -0.681587 -5.254649 + 126 6 0 0.572363 0.490369 -2.909729 + 127 1 0 1.405598 -0.095862 -3.306915 + 128 1 0 0.542933 1.514826 -3.297128 + 129 1 0 0.616366 0.489978 -1.818344 + 130 1 0 -1.435996 -1.111912 0.116714 + 131 6 0 2.077986 -2.819855 2.737318 + 132 6 0 2.309208 -4.163637 2.552705 + 133 1 0 2.903431 -2.131640 2.888871 + 134 1 0 3.327648 -4.546754 2.541265 + 135 6 0 -0.071215 -4.590522 2.409018 + 136 6 0 1.224216 -5.056384 2.377926 + 137 1 0 -0.907150 -5.278846 2.290076 + 138 1 0 1.418491 -6.116795 2.227573 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373532 0.0355133 0.0300717 + Leave Link 202 at Thu Oct 7 22:02:44 2021, MaxMem= 4294967296 cpu: 4.4 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13256.8611609607 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4028916142 Hartrees. + Nuclear repulsion after empirical dispersion term = 13256.4582693465 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 138 (100.00%) + GePol: Number of points = 7270 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.46D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 642 + GePol: Fraction of low-weight points (<1% of avg) = 8.83% + GePol: Cavity surface area = 897.421 Ang**2 + GePol: Cavity volume = 1288.274 Ang**3 + Leave Link 301 at Thu Oct 7 22:02:44 2021, MaxMem= 4294967296 cpu: 5.3 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1224 1218 1221 1224 1224 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 22:03:10 2021, MaxMem= 4294967296 cpu: 375.6 elap: 25.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 22:03:11 2021, MaxMem= 4294967296 cpu: 11.5 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000074 -0.000006 0.000579 Ang= -0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10228588495 + Leave Link 401 at Thu Oct 7 22:03:34 2021, MaxMem= 4294967296 cpu: 322.8 elap: 22.5 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158558700. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 906. + Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3729 1158. + Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 906. + Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2480 2000. + E= -3705.21539249209 + DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21539249209 IErMin= 1 ErrMin= 2.44D-04 + ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-05 BMatP= 9.03D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.64D-03 OVMax= 2.39D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.61D-05 CP: 1.00D+00 + E= -3705.21555254245 Delta-E= -0.000160050360 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21555254245 IErMin= 2 ErrMin= 3.53D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 9.03D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.637D-01 0.106D+01 + Coeff: -0.637D-01 0.106D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.47D-06 MaxDP=2.79D-04 DE=-1.60D-04 OVMax= 3.22D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.30D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21555376584 Delta-E= -0.000001223394 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21555376584 IErMin= 3 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 9.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.391D-01 0.572D+00 0.467D+00 + Coeff: -0.391D-01 0.572D+00 0.467D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.22D-06 MaxDP=2.26D-04 DE=-1.22D-06 OVMax= 2.12D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.54D-07 CP: 1.00D+00 1.07D+00 6.28D-01 + E= -3705.21555455837 Delta-E= -0.000000792530 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21555455837 IErMin= 4 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 8.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01 0.139D+00 0.269D+00 0.603D+00 + Coeff: -0.108D-01 0.139D+00 0.269D+00 0.603D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=5.63D-05 DE=-7.93D-07 OVMax= 8.74D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.95D-07 CP: 1.00D+00 1.07D+00 6.88D-01 7.74D-01 + E= -3705.21555464827 Delta-E= -0.000000089894 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21555464827 IErMin= 5 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D-02 0.905D-02 0.104D+00 0.362D+00 0.526D+00 + Coeff: -0.148D-02 0.905D-02 0.104D+00 0.362D+00 0.526D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=2.58D-05 DE=-8.99D-08 OVMax= 3.77D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.82D-08 CP: 1.00D+00 1.07D+00 7.01D-01 8.24D-01 6.74D-01 + E= -3705.21555466317 Delta-E= -0.000000014901 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21555466317 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 1.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-03-0.136D-01 0.316D-01 0.153D+00 0.336D+00 0.493D+00 + Coeff: 0.468D-03-0.136D-01 0.316D-01 0.153D+00 0.336D+00 0.493D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.58D-08 MaxDP=8.66D-06 DE=-1.49D-08 OVMax= 1.26D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.97D-08 CP: 1.00D+00 1.07D+00 7.06D-01 8.33D-01 6.93D-01 + CP: 5.40D-01 + E= -3705.21555466607 Delta-E= -0.000000002903 Rises=F Damp=F + DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21555466607 IErMin= 7 ErrMin= 2.32D-07 + ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.396D-03-0.885D-02 0.961D-02 0.576D-01 0.150D+00 0.286D+00 + Coeff-Com: 0.505D+00 + Coeff: 0.396D-03-0.885D-02 0.961D-02 0.576D-01 0.150D+00 0.286D+00 + Coeff: 0.505D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.70D-08 MaxDP=1.90D-06 DE=-2.90D-09 OVMax= 3.31D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.10D-08 CP: 1.00D+00 1.07D+00 7.07D-01 8.32D-01 6.95D-01 + CP: 5.62D-01 5.93D-01 + E= -3705.21555466579 Delta-E= 0.000000000280 Rises=F Damp=F + DIIS: error= 5.68D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21555466607 IErMin= 8 ErrMin= 5.68D-08 + ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-03-0.255D-02 0.831D-03 0.870D-02 0.296D-01 0.761D-01 + Coeff-Com: 0.251D+00 0.636D+00 + Coeff: 0.131D-03-0.255D-02 0.831D-03 0.870D-02 0.296D-01 0.761D-01 + Coeff: 0.251D+00 0.636D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.17D-09 MaxDP=6.25D-07 DE= 2.80D-10 OVMax= 8.98D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21555467 A.U. after 8 cycles + NFock= 8 Conv=0.52D-08 -V/T= 2.0042 + KE= 3.689843494744D+03 PE=-3.517400522978D+04 EE= 1.452248791102D+04 + Leave Link 502 at Thu Oct 7 22:22:24 2021, MaxMem= 4294967296 cpu: 17131.6 elap: 1130.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 279 + Leave Link 701 at Thu Oct 7 22:22:46 2021, MaxMem= 4294967296 cpu: 349.0 elap: 22.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 22:22:47 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 22:27:03 2021, MaxMem= 4294967296 cpu: 3835.9 elap: 256.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.44871001D+00-4.33478574D-02-1.49248624D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000102899 0.000062714 0.000124667 + 2 6 0.000026988 -0.000186416 -0.000012057 + 3 6 -0.000240216 0.000082813 -0.000128693 + 4 6 -0.000065117 0.000039389 0.000054809 + 5 6 0.000051923 -0.000154987 0.000081931 + 6 6 -0.000115113 0.000048872 -0.000096173 + 7 1 0.000001382 -0.000001232 0.000008463 + 8 1 0.000004081 0.000018409 0.000003287 + 9 1 0.000033640 0.000008837 -0.000095221 + 10 1 -0.000017259 0.000021599 0.000011495 + 11 8 0.000091215 0.000107971 -0.000104337 + 12 6 -0.000052695 0.000085748 0.000259598 + 13 1 0.000108964 0.000030451 0.000053806 + 14 1 0.000010445 0.000058059 -0.000046144 + 15 17 0.025697849 -0.004314093 0.006214323 + 16 6 0.000123580 -0.000204986 -0.000018708 + 17 7 0.000559712 -0.000047590 0.000307999 + 18 1 -0.000320118 0.000069936 0.000037200 + 19 7 0.000171749 0.000012638 0.000319515 + 20 1 0.000002863 0.000025513 -0.000071439 + 21 6 -0.000146330 0.000000169 -0.000055678 + 22 6 -0.000040881 -0.000095440 -0.000015479 + 23 1 0.000063941 -0.000007092 -0.000026303 + 24 6 0.000054227 0.000007600 0.000003683 + 25 6 -0.000002178 0.000013160 0.000007298 + 26 1 -0.000049783 0.000034848 -0.000039448 + 27 1 -0.000028562 0.000014900 0.000002846 + 28 6 -0.000029897 0.000012155 0.000001152 + 29 1 -0.000004418 -0.000013379 -0.000004333 + 30 1 0.000003618 -0.000006748 0.000005087 + 31 1 0.000009637 0.000001702 0.000006141 + 32 1 -0.000003359 0.000010278 0.000015984 + 33 1 0.000013198 0.000008707 0.000005754 + 34 1 0.000007541 -0.000013055 0.000002330 + 35 6 -0.000160701 0.000461558 -0.000521374 + 36 1 -0.000113361 0.000058066 0.000057606 + 37 6 0.000559612 0.000150538 -0.000127235 + 38 6 -0.000086552 -0.000106999 0.000141293 + 39 6 0.000011676 0.000012062 -0.000121618 + 40 1 0.000017132 0.000023208 0.000018767 + 41 1 0.000029994 -0.000003133 0.000002155 + 42 1 0.000003930 0.000011627 -0.000006213 + 43 6 0.000154248 -0.000048921 -0.000092009 + 44 1 0.000068129 0.000055680 -0.000130617 + 45 1 -0.000024134 -0.000012135 -0.000000279 + 46 1 0.000004965 0.000019987 -0.000028668 + 47 6 -0.000006579 -0.000066786 -0.000007132 + 48 1 0.000011503 0.000006895 -0.000006221 + 49 1 -0.000022143 -0.000007809 0.000005350 + 50 1 -0.000009535 0.000002281 0.000009591 + 51 8 -0.000997330 -0.000125692 -0.000167888 + 52 6 0.000083497 -0.000081088 0.000273335 + 53 6 -0.000143606 -0.000015403 0.000059985 + 54 6 -0.000000275 -0.000058254 -0.000012338 + 55 6 0.000069857 0.000029539 -0.000116673 + 56 1 0.000007272 -0.000044556 -0.000033267 + 57 1 0.000018316 0.000011767 -0.000001138 + 58 1 0.000012901 0.000024839 -0.000004551 + 59 1 0.000015845 0.000002981 -0.000008826 + 60 1 -0.000023892 -0.000010969 -0.000007307 + 61 1 0.000012571 -0.000013760 0.000019506 + 62 7 0.000191112 0.000056242 0.000144125 + 63 6 -0.000056978 0.000004436 -0.000026831 + 64 1 -0.000018986 0.000032574 -0.000027665 + 65 1 0.000000429 0.000006064 -0.000000273 + 66 1 0.000000679 0.000002644 -0.000024256 + 67 6 -0.000133092 0.000050821 -0.000064531 + 68 6 0.000110817 0.000056705 0.000015995 + 69 6 -0.000081781 -0.000033636 0.000003984 + 70 6 -0.000042708 -0.000015938 -0.000004318 + 71 1 0.000004659 -0.000010299 -0.000003897 + 72 6 0.000026457 0.000018598 0.000005163 + 73 1 -0.000001524 -0.000016641 0.000006831 + 74 6 -0.000023761 0.000015892 -0.000021976 + 75 1 -0.000002860 -0.000026484 0.000004512 + 76 7 -0.000152476 0.000072714 0.000121114 + 77 6 0.000091759 -0.000140523 -0.000038621 + 78 6 0.000019449 0.000038576 0.000087578 + 79 6 0.000169515 -0.000077818 0.000246058 + 80 6 0.000019502 -0.000044144 -0.000124781 + 81 1 -0.000048661 -0.000011969 0.000019279 + 82 6 0.000017004 0.000032310 -0.000036398 + 83 1 -0.000014601 -0.000023912 0.000006934 + 84 1 0.000006289 0.000006586 -0.000014932 + 85 1 -0.000001368 0.000014388 0.000020176 + 86 6 -0.000039198 0.000040013 -0.000071933 + 87 8 0.000052759 -0.000002386 0.000025560 + 88 6 0.000071512 0.000001894 0.000004442 + 89 1 -0.000007057 -0.000014132 0.000029631 + 90 1 0.000020445 0.000004076 -0.000022719 + 91 6 0.000016671 0.000042916 -0.000001760 + 92 1 0.000000930 -0.000007272 0.000000814 + 93 1 0.000023465 0.000012389 0.000021502 + 94 1 -0.000016273 -0.000008954 0.000004533 + 95 8 -0.000016423 0.000032881 -0.000043606 + 96 6 -0.000104126 0.000318850 -0.000186564 + 97 6 0.000054818 -0.000200072 0.000139495 + 98 6 0.000139080 0.000003323 0.000036863 + 99 6 -0.000056771 -0.000010871 -0.000209740 + 100 1 -0.000006180 -0.000023378 -0.000041411 + 101 6 0.000021549 0.000028995 0.000027484 + 102 1 -0.000065761 -0.000022050 0.000007127 + 103 6 -0.000072144 0.000016556 -0.000049094 + 104 6 -0.000089581 -0.000082192 0.000074767 + 105 1 -0.000020251 0.000006348 -0.000020522 + 106 6 0.000011934 -0.000063911 -0.000066181 + 107 1 -0.000036023 -0.000104298 -0.000147983 + 108 6 0.000060776 0.000032348 0.000024453 + 109 6 -0.000015244 -0.000000391 0.000004765 + 110 1 0.000007474 0.000033453 0.000021062 + 111 1 -0.000020492 -0.000024001 -0.000013161 + 112 1 0.000023857 0.000018697 0.000018671 + 113 6 -0.000136599 -0.000047794 -0.000108377 + 114 1 0.000025371 0.000000984 0.000001701 + 115 16 0.000085790 -0.000083484 0.000027843 + 116 6 0.004128213 0.010196098 0.005905781 + 117 1 0.000072930 0.000031723 0.000026769 + 118 8 -0.000512906 0.000019371 -0.000136421 + 119 6 -0.003647972 -0.010549938 -0.006878322 + 120 1 -0.000086303 -0.000004738 -0.000006633 + 121 6 0.002906123 0.015150432 0.002771267 + 122 6 0.000380804 0.000164080 0.000038122 + 123 1 -0.000091075 -0.000049560 -0.000027889 + 124 1 -0.000236030 -0.000034736 0.000048417 + 125 1 -0.000072288 -0.000084040 -0.000095136 + 126 6 -0.000147591 -0.000051161 -0.000100253 + 127 1 0.000077351 0.000102781 0.000044089 + 128 1 -0.029000156 -0.010912677 -0.008085335 + 129 1 -0.000046173 -0.000019153 -0.000065115 + 130 1 0.000867732 0.000023596 0.000512035 + 131 6 -0.000022253 0.000025090 0.000139057 + 132 6 -0.000033307 0.000043185 0.000080741 + 133 1 -0.000046619 0.000004095 -0.000019024 + 134 1 -0.000013256 0.000021436 0.000009490 + 135 6 -0.000000136 0.000020745 0.000030533 + 136 6 0.000000524 -0.000022191 0.000022403 + 137 1 0.000017388 0.000012584 -0.000001600 + 138 1 -0.000005049 0.000000282 -0.000001498 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029000156 RMS 0.002368415 + Leave Link 716 at Thu Oct 7 22:27:04 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022525539 RMS 0.001122141 + Search for a local minimum. + Step number 51 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .26222D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 39 40 41 + 42 43 44 45 46 + 47 48 49 50 51 + DE= -1.42D-05 DEPred=-1.13D-05 R= 1.26D+00 + TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 4.7475D-01 1.3436D-01 + Trust test= 1.26D+00 RLast= 4.48D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 + ITU= -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 + ITU= -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00203 0.00248 0.00271 0.00273 0.00289 + Eigenvalues --- 0.00300 0.00332 0.00385 0.00469 0.00505 + Eigenvalues --- 0.00517 0.00558 0.00611 0.00677 0.00690 + Eigenvalues --- 0.00842 0.00872 0.00889 0.00998 0.01167 + Eigenvalues --- 0.01228 0.01337 0.01386 0.01391 0.01418 + Eigenvalues --- 0.01481 0.01504 0.01535 0.01550 0.01675 + Eigenvalues --- 0.01715 0.01773 0.01779 0.01792 0.01795 + Eigenvalues --- 0.01814 0.01825 0.01847 0.01853 0.01885 + Eigenvalues --- 0.01938 0.01960 0.01993 0.02002 0.02004 + Eigenvalues --- 0.02010 0.02016 0.02030 0.02054 0.02072 + Eigenvalues --- 0.02086 0.02103 0.02105 0.02114 0.02120 + Eigenvalues --- 0.02125 0.02137 0.02142 0.02146 0.02150 + Eigenvalues --- 0.02153 0.02158 0.02165 0.02171 0.02175 + Eigenvalues --- 0.02178 0.02183 0.02201 0.02217 0.02238 + Eigenvalues --- 0.02254 0.02267 0.02317 0.02348 0.02464 + Eigenvalues --- 0.02659 0.02746 0.02906 0.03008 0.03108 + Eigenvalues --- 0.03198 0.03278 0.03565 0.03617 0.03648 + Eigenvalues --- 0.03929 0.03982 0.04043 0.04135 0.04205 + Eigenvalues --- 0.04249 0.04473 0.04592 0.04655 0.04744 + Eigenvalues --- 0.04791 0.04824 0.04877 0.04921 0.05019 + Eigenvalues --- 0.05058 0.05103 0.05153 0.05190 0.05278 + Eigenvalues --- 0.05311 0.05321 0.05349 0.05380 0.05422 + Eigenvalues --- 0.05429 0.05456 0.05480 0.05541 0.05567 + Eigenvalues --- 0.05579 0.05612 0.05660 0.05677 0.05701 + Eigenvalues --- 0.05747 0.05794 0.05799 0.05808 0.05888 + Eigenvalues --- 0.05946 0.06087 0.06192 0.06311 0.06432 + Eigenvalues --- 0.06587 0.06833 0.06886 0.06958 0.07003 + Eigenvalues --- 0.07093 0.07211 0.07528 0.07576 0.07889 + Eigenvalues --- 0.07963 0.07972 0.07994 0.08152 0.08313 + Eigenvalues --- 0.08420 0.08466 0.08689 0.08832 0.09224 + Eigenvalues --- 0.09432 0.09651 0.09981 0.10403 0.10813 + Eigenvalues --- 0.11235 0.11255 0.11557 0.11828 0.11989 + Eigenvalues --- 0.12015 0.12520 0.13607 0.13775 0.13809 + Eigenvalues --- 0.14443 0.14967 0.15389 0.15674 0.15861 + Eigenvalues --- 0.15892 0.15941 0.15973 0.15979 0.15983 + Eigenvalues --- 0.15984 0.15988 0.15992 0.15994 0.15997 + Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 + Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16009 + Eigenvalues --- 0.16017 0.16021 0.16030 0.16034 0.16048 + Eigenvalues --- 0.16055 0.16064 0.16090 0.16108 0.16273 + Eigenvalues --- 0.16405 0.17246 0.17609 0.18303 0.18862 + Eigenvalues --- 0.19266 0.19331 0.20018 0.20255 0.20558 + Eigenvalues --- 0.21322 0.21712 0.21955 0.22000 0.22004 + Eigenvalues --- 0.22011 0.22221 0.22340 0.22406 0.22673 + Eigenvalues --- 0.22708 0.22796 0.23425 0.23484 0.23548 + Eigenvalues --- 0.23782 0.23975 0.24327 0.24345 0.24568 + Eigenvalues --- 0.24689 0.24761 0.24800 0.24907 0.24980 + Eigenvalues --- 0.25003 0.25178 0.25219 0.25537 0.25905 + Eigenvalues --- 0.26353 0.26388 0.26501 0.27293 0.27435 + Eigenvalues --- 0.28005 0.28358 0.28564 0.28670 0.28716 + Eigenvalues --- 0.28818 0.29077 0.29154 0.29361 0.29453 + Eigenvalues --- 0.29557 0.29692 0.30028 0.30525 0.31121 + Eigenvalues --- 0.31562 0.31692 0.32375 0.32984 0.33166 + Eigenvalues --- 0.33522 0.33529 0.33605 0.33642 0.33711 + Eigenvalues --- 0.33763 0.33868 0.33876 0.33885 0.33898 + Eigenvalues --- 0.33909 0.33926 0.33928 0.33939 0.33944 + Eigenvalues --- 0.33949 0.33958 0.34009 0.34011 0.34013 + Eigenvalues --- 0.34023 0.34054 0.34067 0.34101 0.34108 + Eigenvalues --- 0.34126 0.34131 0.34142 0.34146 0.34162 + Eigenvalues --- 0.34189 0.34207 0.34214 0.34239 0.34265 + Eigenvalues --- 0.34296 0.34334 0.34346 0.34373 0.34433 + Eigenvalues --- 0.34517 0.34564 0.34618 0.34673 0.34751 + Eigenvalues --- 0.34847 0.34887 0.34894 0.34900 0.34921 + Eigenvalues --- 0.34932 0.34967 0.34984 0.34989 0.35009 + Eigenvalues --- 0.35015 0.35037 0.35052 0.35073 0.35119 + Eigenvalues --- 0.35133 0.35213 0.35285 0.35400 0.35495 + Eigenvalues --- 0.35525 0.35590 0.35621 0.36069 0.36205 + Eigenvalues --- 0.36592 0.36703 0.36738 0.37033 0.37472 + Eigenvalues --- 0.37823 0.38667 0.39133 0.39274 0.39393 + Eigenvalues --- 0.39858 0.39882 0.40285 0.40439 0.40775 + Eigenvalues --- 0.41022 0.41452 0.41891 0.41946 0.42042 + Eigenvalues --- 0.42136 0.42582 0.42735 0.42833 0.43163 + Eigenvalues --- 0.43410 0.44055 0.44491 0.44752 0.45578 + Eigenvalues --- 0.46214 0.46446 0.46896 0.47012 0.47755 + Eigenvalues --- 0.47841 0.47887 0.48176 0.48450 0.49030 + Eigenvalues --- 0.49096 0.49158 0.49662 0.50122 0.53384 + Eigenvalues --- 0.53838 0.54633 0.55609 0.58372 0.61887 + Eigenvalues --- 0.68764 0.77017 0.88073 0.95353 1.00984 + Eigenvalues --- 2.10370 2.75721 4.61706 6.76178 22.46442 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 + RFO step: Lambda=-2.71113453D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.42D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1996981601D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 1.21D-06 Info= 0 Equed=N FErr= 7.18D-12 BErr= 3.95D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.53696 0.34326 -1.53917 0.61092 0.04622 + RFO-DIIS coefs: -0.18495 0.25243 -0.13630 0.05759 0.01304 + Iteration 1 RMS(Cart)= 0.00485168 RMS(Int)= 0.00000900 + Iteration 2 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000179 + Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000179 + Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000016 + ITry= 1 IFail=0 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63251 -0.00012 -0.00009 -0.00008 -0.00017 2.63235 + R2 2.64237 0.00017 0.00010 0.00005 0.00015 2.64251 + R3 2.05716 0.00000 0.00001 0.00000 0.00001 2.05717 + R4 2.63991 0.00004 0.00020 0.00002 0.00022 2.64013 + R5 2.05584 0.00001 0.00000 0.00001 0.00001 2.05584 + R6 2.64781 -0.00062 -0.00016 -0.00001 -0.00017 2.64764 + R7 2.59220 -0.00073 -0.00030 0.00011 -0.00019 2.59201 + R8 2.64223 0.00009 0.00033 -0.00002 0.00030 2.64254 + R9 2.86212 0.00019 0.00041 -0.00014 0.00027 2.86239 + R10 2.63254 -0.00001 -0.00011 -0.00003 -0.00014 2.63240 + R11 2.05086 0.00005 0.00005 0.00005 0.00010 2.05095 + R12 2.05689 -0.00002 0.00002 -0.00003 -0.00001 2.05688 + R13 2.71762 -0.00052 -0.00011 -0.00014 -0.00025 2.71737 + R14 2.07230 0.00003 -0.00010 0.00007 -0.00003 2.07227 + R15 2.06548 0.00001 -0.00006 0.00003 -0.00003 2.06545 + R16 2.87338 0.00044 0.00010 0.00001 0.00011 2.87348 + R17 5.43427 -0.00521 -0.00202 0.00117 -0.00085 5.43342 + R18 3.96842 -0.00716 0.00001 0.00000 0.00000 3.96842 + R19 5.01420 0.00420 0.00065 -0.00072 -0.00006 5.01413 + R20 3.96843 0.02253 0.00000 0.00000 -0.00001 3.96843 + R21 2.56189 -0.00024 -0.00077 0.00015 -0.00062 2.56127 + R22 2.56713 -0.00002 0.00094 -0.00023 0.00071 2.56784 + R23 3.20982 -0.00006 -0.00022 0.00005 -0.00017 3.20965 + R24 1.91917 0.00002 0.00005 -0.00002 0.00003 1.91920 + R25 2.74111 -0.00027 0.00007 -0.00004 0.00004 2.74115 + R26 1.92258 -0.00007 0.00026 -0.00003 0.00024 1.92281 + R27 2.76208 0.00008 0.00047 0.00012 0.00059 2.76267 + R28 2.91062 -0.00009 0.00003 -0.00005 -0.00002 2.91059 + R29 2.06042 0.00002 0.00001 0.00001 0.00002 2.06044 + R30 2.91783 -0.00006 0.00022 0.00006 0.00028 2.91811 + R31 2.88403 0.00002 -0.00008 -0.00002 -0.00010 2.88393 + R32 2.08167 -0.00006 0.00011 -0.00007 0.00004 2.08171 + R33 2.07425 -0.00001 0.00003 -0.00001 0.00002 2.07428 + R34 2.88442 0.00006 0.00004 -0.00005 -0.00001 2.88441 + R35 2.07322 0.00001 0.00002 -0.00001 0.00001 2.07323 + R36 2.07226 -0.00001 -0.00013 0.00002 -0.00011 2.07215 + R37 2.90921 -0.00005 -0.00004 0.00005 0.00001 2.90921 + R38 2.88698 0.00017 0.00003 -0.00002 0.00000 2.88699 + R39 2.07442 0.00001 -0.00002 0.00001 -0.00001 2.07441 + R40 2.08067 0.00000 0.00001 0.00000 0.00000 2.08067 + R41 2.07443 -0.00001 0.00001 -0.00001 0.00000 2.07443 + R42 2.08143 0.00001 -0.00001 0.00001 0.00000 2.08143 + R43 2.05911 0.00000 0.00010 0.00000 0.00010 2.05921 + R44 2.89829 -0.00014 0.00021 0.00012 0.00034 2.89863 + R45 2.94761 -0.00003 -0.00006 0.00001 -0.00005 2.94756 + R46 2.34797 0.00037 -0.00033 0.00012 -0.00020 2.34777 + R47 2.54071 -0.00046 -0.00034 0.00008 -0.00026 2.54045 + R48 2.90266 0.00011 -0.00009 0.00009 0.00001 2.90267 + R49 2.90047 -0.00020 -0.00013 0.00005 -0.00009 2.90038 + R50 2.90431 -0.00006 0.00007 -0.00007 -0.00001 2.90431 + R51 2.07414 -0.00002 0.00004 -0.00004 0.00001 2.07414 + R52 2.07416 -0.00001 0.00000 -0.00003 -0.00003 2.07413 + R53 2.07349 0.00000 -0.00001 0.00002 0.00000 2.07349 + R54 2.07394 -0.00013 -0.00014 0.00007 -0.00007 2.07388 + R55 2.06717 0.00001 -0.00003 0.00001 -0.00002 2.06715 + R56 2.07475 0.00000 0.00005 -0.00002 0.00003 2.07478 + R57 2.07428 0.00001 0.00002 0.00001 0.00003 2.07430 + R58 2.07165 0.00002 -0.00001 0.00000 0.00000 2.07165 + R59 2.07423 0.00000 -0.00002 0.00001 -0.00001 2.07422 + R60 3.58348 -0.00007 -0.00056 -0.00175 -0.00231 3.58118 + R61 2.93520 0.00005 0.00014 0.00004 0.00017 2.93537 + R62 2.82446 -0.00039 -0.00011 0.00008 -0.00003 2.82443 + R63 2.89703 -0.00011 0.00018 -0.00010 0.00008 2.89712 + R64 2.89364 0.00017 -0.00016 0.00004 -0.00012 2.89352 + R65 2.88503 0.00019 -0.00011 0.00005 -0.00006 2.88496 + R66 2.07463 -0.00001 -0.00003 0.00000 -0.00003 2.07461 + R67 2.06716 -0.00001 0.00004 -0.00003 0.00001 2.06717 + R68 2.79443 -0.00010 -0.00036 -0.00005 -0.00041 2.79401 + R69 2.88337 0.00017 0.00011 -0.00003 0.00008 2.88346 + R70 2.07589 0.00001 -0.00008 0.00002 -0.00006 2.07583 + R71 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 + R72 2.06968 -0.00001 0.00004 -0.00001 0.00003 2.06971 + R73 2.07126 -0.00002 0.00002 -0.00001 0.00001 2.07128 + R74 2.06356 -0.00003 0.00002 -0.00004 -0.00002 2.06354 + R75 2.07104 0.00000 -0.00001 0.00000 -0.00002 2.07103 + R76 2.07188 0.00000 0.00001 0.00000 0.00001 2.07189 + R77 2.60555 0.00000 -0.00003 -0.00002 -0.00005 2.60550 + R78 2.69089 0.00006 0.00008 -0.00004 0.00004 2.69093 + R79 2.68073 0.00016 -0.00002 0.00004 0.00001 2.68075 + R80 2.05374 0.00001 0.00000 -0.00001 -0.00001 2.05373 + R81 2.59597 -0.00008 -0.00005 -0.00003 -0.00008 2.59589 + R82 2.05341 -0.00002 0.00000 0.00003 0.00003 2.05345 + R83 2.70148 0.00005 0.00002 0.00000 0.00002 2.70150 + R84 2.68577 -0.00001 -0.00010 0.00000 -0.00010 2.68568 + R85 2.68235 -0.00011 0.00013 -0.00002 0.00011 2.68246 + R86 2.05855 -0.00001 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 22:27:30 2021, MaxMem= 4294967296 cpu: 390.9 elap: 26.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 5.99D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.149871 -5.519779 -2.026338 + 2 6 0 -3.436616 -4.475810 -2.902862 + 3 6 0 -2.786610 -3.248822 -2.748370 + 4 6 0 -1.840238 -3.055263 -1.733520 + 5 6 0 -1.584337 -4.107906 -0.849269 + 6 6 0 -2.233881 -5.332539 -0.986476 + 7 1 0 -3.657162 -6.475636 -2.144896 + 8 1 0 -4.167079 -4.585299 -3.701594 + 9 1 0 -0.865919 -3.948694 -0.051499 + 10 1 0 -2.022025 -6.141231 -0.289436 + 11 8 0 -3.109094 -2.226489 -3.604063 + 12 6 0 -3.097690 -0.947844 -2.946267 + 13 1 0 -3.794523 -0.988577 -2.100517 + 14 1 0 -3.468429 -0.226804 -3.679258 + 15 17 0 -1.461729 1.975918 -3.745730 + 16 6 0 -1.036791 3.155246 0.296979 + 17 7 0 -2.165930 2.556897 -0.154736 + 18 1 0 -2.154357 2.173329 -1.095045 + 19 7 0 0.004557 3.085889 -0.573213 + 20 1 0 -0.217390 2.645013 -1.462984 + 21 6 0 1.100955 4.048017 -0.670632 + 22 6 0 0.874125 4.891315 -1.939361 + 23 1 0 1.037280 4.691823 0.207035 + 24 6 0 3.624200 4.246326 -1.136963 + 25 6 0 2.040011 5.817195 -2.274717 + 26 1 0 0.707492 4.210025 -2.788823 + 27 1 0 -0.058770 5.454272 -1.806526 + 28 6 0 3.327261 5.008406 -2.425699 + 29 1 0 4.527497 3.631930 -1.238055 + 30 1 0 3.833213 4.967450 -0.337787 + 31 1 0 1.816229 6.372975 -3.194524 + 32 1 0 2.166010 6.565141 -1.476597 + 33 1 0 4.174758 5.661619 -2.670838 + 34 1 0 3.220653 4.301594 -3.263691 + 35 6 0 -3.341734 2.282640 0.649236 + 36 1 0 -3.281303 2.961448 1.499521 + 37 6 0 -3.254880 0.827911 1.127808 + 38 6 0 -4.658861 2.620711 -0.114836 + 39 6 0 -5.848001 2.335435 0.814645 + 40 1 0 -5.902837 1.275250 1.093395 + 41 1 0 -5.787837 2.931265 1.734454 + 42 1 0 -6.787266 2.595029 0.310327 + 43 6 0 -4.817603 1.802883 -1.403873 + 44 1 0 -3.993081 1.971077 -2.108334 + 45 1 0 -4.874583 0.731075 -1.192757 + 46 1 0 -5.741091 2.102657 -1.916462 + 47 6 0 -4.624553 4.119182 -0.454617 + 48 1 0 -4.511392 4.728683 0.451248 + 49 1 0 -3.791141 4.356390 -1.126156 + 50 1 0 -5.557450 4.413800 -0.952308 + 51 8 0 -2.997602 -0.066190 0.304455 + 52 6 0 -3.351764 -0.837807 2.946003 + 53 6 0 -3.635536 1.555851 3.510961 + 54 6 0 -3.693632 -0.644876 4.448916 + 55 6 0 -3.272549 0.784470 4.777408 + 56 1 0 -4.683331 1.882854 3.531808 + 57 1 0 -2.994492 2.427801 3.351637 + 58 1 0 -4.778427 -0.755826 4.581485 + 59 1 0 -3.199673 -1.403051 5.064127 + 60 1 0 -3.783419 1.186685 5.658769 + 61 1 0 -2.193895 0.842264 4.963254 + 62 7 0 -3.439343 0.563238 2.432874 + 63 6 0 -4.398507 -1.736752 2.277730 + 64 1 0 -4.130168 -1.974828 1.246360 + 65 1 0 -4.511133 -2.667454 2.845349 + 66 1 0 -5.367693 -1.224186 2.284492 + 67 6 0 -1.918606 -1.354715 2.793071 + 68 6 0 -1.659646 -2.699775 2.635729 + 69 6 0 -0.817889 -0.456371 2.888526 + 70 6 0 -0.334045 -3.203421 2.596706 + 71 1 0 -2.473013 -3.413221 2.533077 + 72 6 0 0.477943 -0.912169 2.879404 + 73 1 0 -0.994318 0.613932 2.952617 + 74 6 0 0.761028 -2.296835 2.746999 + 75 1 0 1.302359 -0.204398 2.957365 + 76 7 0 2.819242 2.651365 0.551529 + 77 6 0 3.278134 1.347591 0.604689 + 78 6 0 2.994515 3.257609 1.803884 + 79 6 0 3.734048 1.115529 1.903592 + 80 6 0 3.534476 2.315567 2.644613 + 81 1 0 3.796403 2.469190 3.684627 + 82 6 0 2.652517 4.669963 2.148243 + 83 1 0 3.029512 4.874236 3.156059 + 84 1 0 3.109551 5.401998 1.472150 + 85 1 0 1.568886 4.835615 2.156695 + 86 6 0 4.429776 -0.057238 2.436061 + 87 8 0 4.857345 -0.897266 1.468919 + 88 6 0 5.563600 -2.092165 1.864896 + 89 1 0 6.583061 -1.809093 2.157585 + 90 1 0 5.076770 -2.527214 2.744339 + 91 6 0 5.547461 -3.026560 0.676422 + 92 1 0 6.098848 -3.944475 0.915448 + 93 1 0 4.519514 -3.292630 0.405687 + 94 1 0 6.015963 -2.555133 -0.195892 + 95 8 0 4.630823 -0.258075 3.623836 + 96 6 0 3.237050 0.374604 -0.503706 + 97 6 0 2.525331 -0.795356 -0.325830 + 98 6 0 4.026144 0.530365 -1.677568 + 99 6 0 2.602729 -1.856406 -1.257115 + 100 1 0 1.901421 -0.925033 0.551157 + 101 6 0 4.092436 -0.468403 -2.620294 + 102 1 0 4.608778 1.438667 -1.813695 + 103 6 0 1.925237 -3.086031 -1.040654 + 104 6 0 3.393780 -1.692441 -2.437844 + 105 1 0 4.702898 -0.337980 -3.512776 + 106 6 0 2.007357 -4.101840 -1.964055 + 107 1 0 1.337250 -3.198076 -0.135038 + 108 6 0 3.451614 -2.757573 -3.375766 + 109 6 0 2.771167 -3.933141 -3.145837 + 110 1 0 1.475602 -5.035858 -1.792834 + 111 1 0 4.046164 -2.631724 -4.279814 + 112 1 0 2.823347 -4.742594 -3.872006 + 113 6 0 2.466233 3.327443 -0.707082 + 114 1 0 2.374689 2.528258 -1.450435 + 115 16 0 -0.939301 3.907986 1.816416 + 116 6 0 -1.017402 -1.785193 -1.668615 + 117 1 0 -0.071640 -2.005844 -2.178413 + 118 8 0 -0.638673 -1.433084 -0.359016 + 119 6 0 -1.723720 -0.562492 -2.421023 + 120 1 0 -1.881272 0.168292 -1.628112 + 121 6 0 -0.767473 0.019113 -3.431225 + 122 6 0 -0.724744 -0.614490 -4.791795 + 123 1 0 -0.048769 -0.070779 -5.458857 + 124 1 0 -0.330449 -1.633654 -4.659218 + 125 1 0 -1.712133 -0.699012 -5.252295 + 126 6 0 0.573578 0.492066 -2.911430 + 127 1 0 1.409533 -0.092252 -3.305539 + 128 1 0 0.538663 1.514844 -3.303186 + 129 1 0 0.616095 0.498366 -1.819985 + 130 1 0 -1.435327 -1.122719 0.119070 + 131 6 0 2.084525 -2.807789 2.741515 + 132 6 0 2.320236 -4.150808 2.556737 + 133 1 0 2.907558 -2.116939 2.894248 + 134 1 0 3.339901 -4.530685 2.546066 + 135 6 0 -0.058685 -4.585244 2.410832 + 136 6 0 1.238282 -5.046963 2.380689 + 137 1 0 -0.892326 -5.276217 2.291113 + 138 1 0 1.436059 -6.106712 2.230213 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373510 0.0355202 0.0300905 + Leave Link 202 at Thu Oct 7 22:27:31 2021, MaxMem= 4294967296 cpu: 9.4 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13258.2279889160 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4029795644 Hartrees. + Nuclear repulsion after empirical dispersion term = 13257.8250093516 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7262 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 631 + GePol: Fraction of low-weight points (<1% of avg) = 8.69% + GePol: Cavity surface area = 897.116 Ang**2 + GePol: Cavity volume = 1288.174 Ang**3 + Leave Link 301 at Thu Oct 7 22:27:32 2021, MaxMem= 4294967296 cpu: 7.8 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1221 1208 1209 1215 1221 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 22:27:57 2021, MaxMem= 4294967296 cpu: 360.3 elap: 24.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 22:27:58 2021, MaxMem= 4294967296 cpu: 16.1 elap: 1.4 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999998 0.000655 0.000412 -0.001941 Ang= 0.24 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10227328847 + Leave Link 401 at Thu Oct 7 22:28:20 2021, MaxMem= 4294967296 cpu: 327.8 elap: 22.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 158209932. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.53D-14 for 3938. + Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 3935 2765. + Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 3938. + Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1444 1233. + E= -3705.21535776305 + DIIS: error= 3.31D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21535776305 IErMin= 1 ErrMin= 3.31D-04 + ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.14D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.86D-05 MaxDP=2.02D-03 OVMax= 3.48D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.86D-05 CP: 1.00D+00 + E= -3705.21556861800 Delta-E= -0.000210854952 Rises=F Damp=F + DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21556861800 IErMin= 2 ErrMin= 4.74D-05 + ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.14D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-01 0.107D+01 + Coeff: -0.651D-01 0.107D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=2.67D-04 DE=-2.11D-04 OVMax= 4.16D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.87D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21557009880 Delta-E= -0.000001480796 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21557009880 IErMin= 3 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.592D+00 0.450D+00 + Coeff: -0.417D-01 0.592D+00 0.450D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=2.20D-04 DE=-1.48D-06 OVMax= 3.41D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.04D-06 CP: 1.00D+00 1.07D+00 5.78D-01 + E= -3705.21557147493 Delta-E= -0.000001376127 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21557147493 IErMin= 4 ErrMin= 6.51D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.138D+00 0.247D+00 0.626D+00 + Coeff: -0.109D-01 0.138D+00 0.247D+00 0.626D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.46D-07 MaxDP=4.83D-05 DE=-1.38D-06 OVMax= 1.02D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.35D-07 CP: 1.00D+00 1.08D+00 6.41D-01 7.88D-01 + E= -3705.21557159971 Delta-E= -0.000000124779 Rises=F Damp=F + DIIS: error= 2.63D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21557159971 IErMin= 5 ErrMin= 2.63D-06 + ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 1.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-02 0.861D-02 0.869D-01 0.341D+00 0.565D+00 + Coeff: -0.143D-02 0.861D-02 0.869D-01 0.341D+00 0.565D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=2.54D-05 DE=-1.25D-07 OVMax= 3.13D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.05D-07 CP: 1.00D+00 1.08D+00 6.53D-01 8.35D-01 7.24D-01 + E= -3705.21557161317 Delta-E= -0.000000013464 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21557161317 IErMin= 6 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 1.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D-03-0.134D-01 0.247D-01 0.141D+00 0.364D+00 0.483D+00 + Coeff: 0.475D-03-0.134D-01 0.247D-01 0.141D+00 0.364D+00 0.483D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=6.03D-08 MaxDP=1.18D-05 DE=-1.35D-08 OVMax= 1.55D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.20D-08 CP: 1.00D+00 1.08D+00 6.57D-01 8.43D-01 7.31D-01 + CP: 5.35D-01 + E= -3705.21557161564 Delta-E= -0.000000002470 Rises=F Damp=F + DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21557161564 IErMin= 7 ErrMin= 2.86D-07 + ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 3.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D-03-0.878D-02 0.773D-02 0.560D-01 0.168D+00 0.287D+00 + Coeff-Com: 0.489D+00 + Coeff: 0.395D-03-0.878D-02 0.773D-02 0.560D-01 0.168D+00 0.287D+00 + Coeff: 0.489D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.83D-08 MaxDP=2.82D-06 DE=-2.47D-09 OVMax= 4.67D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.28D-08 CP: 1.00D+00 1.08D+00 6.58D-01 8.44D-01 7.37D-01 + CP: 5.51D-01 6.09D-01 + E= -3705.21557161627 Delta-E= -0.000000000626 Rises=F Damp=F + DIIS: error= 7.31D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21557161627 IErMin= 8 ErrMin= 7.31D-08 + ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-03-0.272D-02 0.727D-03 0.964D-02 0.372D-01 0.837D-01 + Coeff-Com: 0.270D+00 0.602D+00 + Coeff: 0.141D-03-0.272D-02 0.727D-03 0.964D-02 0.372D-01 0.837D-01 + Coeff: 0.270D+00 0.602D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=6.26D-09 MaxDP=7.59D-07 DE=-6.26D-10 OVMax= 1.20D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21557162 A.U. after 8 cycles + NFock= 8 Conv=0.63D-08 -V/T= 2.0042 + KE= 3.689843795968D+03 PE=-3.517677906390D+04 EE= 1.452389468697D+04 + Leave Link 502 at Thu Oct 7 22:45:39 2021, MaxMem= 4294967296 cpu: 16050.9 elap: 1038.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 278 + Leave Link 701 at Thu Oct 7 22:46:20 2021, MaxMem= 4294967296 cpu: 608.8 elap: 40.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 22:46:20 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 22:50:32 2021, MaxMem= 4294967296 cpu: 3814.0 elap: 252.2 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.46343841D+00-2.41492314D-02-1.50473057D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000093578 0.000047449 0.000092797 + 2 6 0.000019012 -0.000155363 0.000014872 + 3 6 -0.000212981 0.000037162 -0.000127338 + 4 6 -0.000130068 0.000035287 -0.000043429 + 5 6 0.000067005 -0.000137825 0.000083528 + 6 6 -0.000101224 0.000054748 -0.000053464 + 7 1 -0.000004850 -0.000003576 0.000008867 + 8 1 0.000004738 0.000022469 0.000003095 + 9 1 0.000057757 0.000028431 -0.000060361 + 10 1 -0.000006318 0.000016779 0.000010666 + 11 8 0.000103987 0.000095658 -0.000050637 + 12 6 -0.000108786 0.000073890 0.000199325 + 13 1 0.000138043 0.000043004 0.000039969 + 14 1 0.000025089 0.000050950 -0.000042868 + 15 17 0.025703180 -0.004260778 0.006152855 + 16 6 -0.000175662 -0.000274216 -0.000002432 + 17 7 0.000847011 0.000052266 0.000485868 + 18 1 -0.000369846 0.000020418 0.000028301 + 19 7 0.000266769 0.000206738 0.000257531 + 20 1 -0.000019422 -0.000017198 -0.000124796 + 21 6 -0.000138860 -0.000062023 -0.000076371 + 22 6 -0.000019399 -0.000109254 0.000002870 + 23 1 0.000068617 -0.000021525 -0.000056739 + 24 6 0.000066922 0.000038032 0.000039573 + 25 6 -0.000024398 0.000017124 0.000002202 + 26 1 -0.000048422 0.000048765 -0.000044717 + 27 1 -0.000034185 0.000011964 0.000006468 + 28 6 -0.000029919 0.000019494 -0.000001727 + 29 1 0.000005844 -0.000010091 -0.000006181 + 30 1 0.000014046 0.000005504 -0.000035315 + 31 1 0.000014403 0.000000408 0.000010502 + 32 1 -0.000004653 0.000005810 0.000014190 + 33 1 0.000011417 0.000004882 0.000002637 + 34 1 0.000003643 -0.000009893 0.000006898 + 35 6 -0.000219130 0.000372604 -0.000528587 + 36 1 -0.000124205 0.000037495 0.000073642 + 37 6 0.000315919 0.000156888 -0.000154683 + 38 6 -0.000078628 -0.000095704 0.000128942 + 39 6 0.000026570 0.000006605 -0.000138651 + 40 1 0.000016053 0.000030366 0.000013262 + 41 1 0.000030373 -0.000005628 -0.000001669 + 42 1 -0.000006737 0.000016246 -0.000000155 + 43 6 0.000136986 -0.000062391 -0.000065498 + 44 1 0.000031904 0.000055821 -0.000119404 + 45 1 -0.000022546 -0.000032790 -0.000001230 + 46 1 0.000001205 0.000004657 -0.000044094 + 47 6 -0.000012296 -0.000051942 -0.000011175 + 48 1 0.000012530 0.000008436 -0.000004262 + 49 1 -0.000028492 -0.000017590 0.000006845 + 50 1 -0.000006289 0.000003555 0.000006432 + 51 8 -0.000794883 -0.000118137 0.000043458 + 52 6 0.000077853 -0.000113241 0.000255487 + 53 6 -0.000226739 -0.000023215 0.000003492 + 54 6 -0.000028660 -0.000055585 -0.000032508 + 55 6 0.000081623 0.000032779 -0.000125557 + 56 1 0.000026383 -0.000053349 -0.000037340 + 57 1 0.000037958 0.000009457 -0.000014364 + 58 1 0.000025147 0.000027317 -0.000000445 + 59 1 0.000024049 0.000002054 -0.000008891 + 60 1 -0.000028198 -0.000009578 0.000000013 + 61 1 0.000018945 -0.000008957 0.000008301 + 62 7 0.000413460 0.000058495 0.000080551 + 63 6 -0.000077844 0.000049540 -0.000040106 + 64 1 -0.000022713 0.000029027 -0.000003796 + 65 1 -0.000002765 0.000003315 0.000000704 + 66 1 -0.000005251 0.000007076 -0.000023624 + 67 6 -0.000129916 0.000061337 -0.000060172 + 68 6 0.000094454 0.000055690 0.000027681 + 69 6 -0.000060552 -0.000049279 -0.000015523 + 70 6 -0.000056406 0.000004163 -0.000016513 + 71 1 0.000013408 -0.000004064 -0.000014880 + 72 6 0.000019009 0.000001289 -0.000005237 + 73 1 -0.000035198 -0.000027103 0.000012234 + 74 6 -0.000002681 0.000034574 -0.000013106 + 75 1 0.000005655 -0.000025757 0.000001008 + 76 7 -0.000142222 0.000116381 0.000076855 + 77 6 0.000040434 -0.000140110 -0.000030543 + 78 6 0.000012130 -0.000009112 0.000126856 + 79 6 0.000150604 -0.000063161 0.000289172 + 80 6 0.000037815 0.000000004 -0.000147550 + 81 1 -0.000040960 -0.000027529 0.000014250 + 82 6 0.000005415 0.000021643 -0.000036147 + 83 1 -0.000017971 -0.000029679 0.000010584 + 84 1 -0.000005007 0.000012611 0.000017869 + 85 1 -0.000000602 0.000028045 0.000028684 + 86 6 0.000099232 -0.000055647 -0.000089872 + 87 8 -0.000006846 0.000067630 0.000016590 + 88 6 0.000084151 -0.000029574 0.000013663 + 89 1 -0.000013355 -0.000014581 0.000041585 + 90 1 0.000017524 0.000016843 -0.000035611 + 91 6 0.000018972 0.000043845 0.000001309 + 92 1 0.000001012 -0.000008931 0.000003298 + 93 1 0.000018876 0.000024436 0.000022091 + 94 1 -0.000019959 -0.000006904 0.000003244 + 95 8 -0.000088983 0.000058293 -0.000014265 + 96 6 -0.000121198 0.000292924 -0.000161257 + 97 6 0.000062397 -0.000207207 0.000139854 + 98 6 0.000116956 -0.000011207 -0.000032098 + 99 6 -0.000054587 0.000022561 -0.000238817 + 100 1 -0.000018732 -0.000031138 -0.000018676 + 101 6 0.000057361 -0.000010258 0.000036174 + 102 1 -0.000051538 -0.000007198 0.000016363 + 103 6 -0.000085737 -0.000007647 -0.000079948 + 104 6 -0.000106063 -0.000061078 0.000110833 + 105 1 -0.000028088 0.000014375 -0.000024824 + 106 6 -0.000002909 -0.000072287 -0.000071585 + 107 1 -0.000050272 -0.000098144 -0.000136791 + 108 6 0.000065905 0.000030428 0.000023263 + 109 6 -0.000017749 0.000004415 0.000006394 + 110 1 0.000011123 0.000036133 0.000018323 + 111 1 -0.000024858 -0.000028722 -0.000013673 + 112 1 0.000021939 0.000018450 0.000019164 + 113 6 -0.000127516 -0.000065167 -0.000121822 + 114 1 0.000030895 -0.000009051 -0.000002778 + 115 16 0.000133760 -0.000088804 0.000056562 + 116 6 0.004183270 0.010186146 0.005943697 + 117 1 0.000105381 0.000030829 0.000017264 + 118 8 -0.000493144 0.000038711 -0.000104230 + 119 6 -0.003542984 -0.010520181 -0.006861797 + 120 1 -0.000077613 -0.000005814 -0.000087417 + 121 6 0.002824495 0.015070862 0.002813767 + 122 6 0.000347709 0.000077968 0.000003487 + 123 1 -0.000085654 -0.000034124 -0.000027604 + 124 1 -0.000202159 -0.000013974 0.000084050 + 125 1 -0.000068409 -0.000065132 -0.000101162 + 126 6 0.000077166 0.000160334 -0.000136698 + 127 1 0.000041964 0.000099960 0.000006523 + 128 1 -0.029103014 -0.010977206 -0.007989721 + 129 1 -0.000137425 -0.000125480 -0.000039445 + 130 1 0.000745596 0.000093858 0.000486294 + 131 6 -0.000026752 -0.000001172 0.000118253 + 132 6 -0.000039352 0.000054178 0.000079047 + 133 1 -0.000028366 -0.000005455 0.000003445 + 134 1 -0.000009346 0.000024694 0.000003274 + 135 6 -0.000009175 -0.000002826 0.000011160 + 136 6 0.000009177 -0.000017674 0.000019211 + 137 1 0.000014031 0.000014412 0.000002701 + 138 1 -0.000008171 0.000001238 0.000001955 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029103014 RMS 0.002369084 + Leave Link 716 at Thu Oct 7 22:50:33 2021, MaxMem= 4294967296 cpu: 1.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022559181 RMS 0.001121637 + Search for a local minimum. + Step number 52 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25424D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 36 37 39 40 41 + 42 43 44 45 46 + 47 48 49 50 51 + 52 + DE= -1.70D-05 DEPred=-1.23D-05 R= 1.38D+00 + TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 4.7475D-01 1.5515D-01 + Trust test= 1.38D+00 RLast= 5.17D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 + ITU= 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 + ITU= 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00193 0.00235 0.00260 0.00274 0.00275 + Eigenvalues --- 0.00319 0.00323 0.00370 0.00462 0.00505 + Eigenvalues --- 0.00525 0.00544 0.00609 0.00665 0.00688 + Eigenvalues --- 0.00844 0.00875 0.00880 0.00998 0.01158 + Eigenvalues --- 0.01239 0.01332 0.01384 0.01392 0.01404 + Eigenvalues --- 0.01476 0.01485 0.01510 0.01560 0.01694 + Eigenvalues --- 0.01722 0.01758 0.01779 0.01792 0.01794 + Eigenvalues --- 0.01815 0.01822 0.01848 0.01852 0.01884 + Eigenvalues --- 0.01935 0.01962 0.01992 0.02000 0.02004 + Eigenvalues --- 0.02011 0.02018 0.02029 0.02055 0.02073 + Eigenvalues --- 0.02086 0.02104 0.02108 0.02114 0.02120 + Eigenvalues --- 0.02125 0.02137 0.02141 0.02145 0.02149 + Eigenvalues --- 0.02154 0.02158 0.02165 0.02171 0.02175 + Eigenvalues --- 0.02178 0.02183 0.02196 0.02219 0.02246 + Eigenvalues --- 0.02256 0.02265 0.02323 0.02331 0.02464 + Eigenvalues --- 0.02654 0.02744 0.02876 0.02974 0.03106 + Eigenvalues --- 0.03205 0.03279 0.03570 0.03615 0.03654 + Eigenvalues --- 0.03911 0.03992 0.04030 0.04156 0.04211 + Eigenvalues --- 0.04248 0.04474 0.04580 0.04644 0.04734 + Eigenvalues --- 0.04765 0.04806 0.04875 0.04925 0.05031 + Eigenvalues --- 0.05059 0.05101 0.05153 0.05188 0.05251 + Eigenvalues --- 0.05297 0.05317 0.05350 0.05357 0.05414 + Eigenvalues --- 0.05424 0.05458 0.05478 0.05541 0.05567 + Eigenvalues --- 0.05577 0.05609 0.05642 0.05679 0.05692 + Eigenvalues --- 0.05748 0.05773 0.05799 0.05808 0.05870 + Eigenvalues --- 0.05934 0.06085 0.06198 0.06292 0.06440 + Eigenvalues --- 0.06614 0.06832 0.06887 0.06960 0.07002 + Eigenvalues --- 0.07098 0.07208 0.07501 0.07569 0.07829 + Eigenvalues --- 0.07897 0.07963 0.07971 0.08062 0.08304 + Eigenvalues --- 0.08405 0.08470 0.08705 0.08799 0.09201 + Eigenvalues --- 0.09447 0.09623 0.09957 0.10079 0.10811 + Eigenvalues --- 0.11202 0.11247 0.11522 0.11798 0.12013 + Eigenvalues --- 0.12120 0.12531 0.13574 0.13671 0.13808 + Eigenvalues --- 0.14444 0.14968 0.15356 0.15632 0.15821 + Eigenvalues --- 0.15903 0.15932 0.15977 0.15981 0.15983 + Eigenvalues --- 0.15984 0.15985 0.15992 0.15994 0.15997 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16009 + Eigenvalues --- 0.16014 0.16022 0.16028 0.16031 0.16041 + Eigenvalues --- 0.16057 0.16067 0.16088 0.16103 0.16357 + Eigenvalues --- 0.16422 0.17057 0.17249 0.18344 0.18711 + Eigenvalues --- 0.19108 0.19536 0.20018 0.20297 0.20520 + Eigenvalues --- 0.21185 0.21710 0.21934 0.21997 0.22003 + Eigenvalues --- 0.22010 0.22270 0.22346 0.22440 0.22672 + Eigenvalues --- 0.22710 0.22835 0.23386 0.23497 0.23549 + Eigenvalues --- 0.23790 0.23961 0.24316 0.24340 0.24536 + Eigenvalues --- 0.24677 0.24762 0.24801 0.24900 0.24937 + Eigenvalues --- 0.25011 0.25043 0.25230 0.25531 0.25829 + Eigenvalues --- 0.26048 0.26382 0.26495 0.27360 0.27436 + Eigenvalues --- 0.27908 0.28442 0.28573 0.28674 0.28734 + Eigenvalues --- 0.28837 0.29068 0.29177 0.29360 0.29454 + Eigenvalues --- 0.29551 0.29847 0.30055 0.30572 0.31121 + Eigenvalues --- 0.31443 0.31662 0.32498 0.32971 0.33159 + Eigenvalues --- 0.33521 0.33529 0.33601 0.33647 0.33704 + Eigenvalues --- 0.33767 0.33871 0.33876 0.33886 0.33900 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33940 0.33949 + Eigenvalues --- 0.33957 0.33967 0.34008 0.34012 0.34013 + Eigenvalues --- 0.34023 0.34054 0.34066 0.34102 0.34107 + Eigenvalues --- 0.34126 0.34131 0.34136 0.34146 0.34161 + Eigenvalues --- 0.34191 0.34208 0.34215 0.34230 0.34267 + Eigenvalues --- 0.34290 0.34332 0.34346 0.34377 0.34454 + Eigenvalues --- 0.34520 0.34566 0.34619 0.34654 0.34750 + Eigenvalues --- 0.34850 0.34887 0.34895 0.34900 0.34921 + Eigenvalues --- 0.34931 0.34980 0.34987 0.34990 0.35009 + Eigenvalues --- 0.35015 0.35037 0.35047 0.35061 0.35113 + Eigenvalues --- 0.35119 0.35189 0.35278 0.35431 0.35497 + Eigenvalues --- 0.35517 0.35585 0.35591 0.36015 0.36269 + Eigenvalues --- 0.36592 0.36699 0.36731 0.36895 0.37349 + Eigenvalues --- 0.37737 0.38659 0.39184 0.39367 0.39384 + Eigenvalues --- 0.39872 0.39922 0.40303 0.40446 0.40817 + Eigenvalues --- 0.41022 0.41348 0.41864 0.41935 0.42024 + Eigenvalues --- 0.42163 0.42579 0.42738 0.42882 0.43150 + Eigenvalues --- 0.43295 0.44185 0.44339 0.44726 0.45555 + Eigenvalues --- 0.46306 0.46538 0.46891 0.47075 0.47710 + Eigenvalues --- 0.47841 0.47895 0.48294 0.48513 0.49030 + Eigenvalues --- 0.49091 0.49148 0.49662 0.50119 0.53447 + Eigenvalues --- 0.54304 0.54695 0.55646 0.57880 0.62862 + Eigenvalues --- 0.69190 0.76748 0.88087 0.95347 1.03588 + Eigenvalues --- 2.05887 2.77622 4.55278 7.03440 21.42522 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 + RFO step: Lambda=-4.05239899D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.70D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2914543762D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 1.24D-06 Info= 0 Equed=N FErr= 1.05D-11 BErr= 8.05D-17 + DidBck=F Rises=F RFO-DIIS coefs: 2.81076 -1.27800 -0.77169 -0.73430 0.95284 + RFO-DIIS coefs: 0.50640 -0.41402 -0.19242 0.08778 0.03267 + Iteration 1 RMS(Cart)= 0.00811632 RMS(Int)= 0.00002904 + Iteration 2 RMS(Cart)= 0.00013018 RMS(Int)= 0.00000257 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 + Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000014 + ITry= 1 IFail=0 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63235 -0.00009 -0.00030 0.00001 -0.00029 2.63206 + R2 2.64251 0.00013 0.00030 -0.00001 0.00029 2.64280 + R3 2.05717 0.00000 0.00001 0.00000 0.00001 2.05718 + R4 2.64013 0.00002 0.00039 0.00002 0.00041 2.64054 + R5 2.05584 0.00001 0.00002 0.00000 0.00002 2.05586 + R6 2.64764 -0.00058 -0.00033 0.00007 -0.00026 2.64739 + R7 2.59201 -0.00070 -0.00016 0.00000 -0.00016 2.59184 + R8 2.64254 0.00004 0.00050 -0.00001 0.00049 2.64303 + R9 2.86239 0.00018 0.00023 -0.00006 0.00017 2.86256 + R10 2.63240 0.00000 -0.00029 0.00003 -0.00026 2.63214 + R11 2.05095 0.00001 0.00024 -0.00005 0.00019 2.05114 + R12 2.05688 -0.00002 -0.00003 0.00002 -0.00001 2.05687 + R13 2.71737 -0.00045 -0.00043 0.00001 -0.00042 2.71695 + R14 2.07227 0.00006 0.00002 0.00002 0.00004 2.07231 + R15 2.06545 0.00001 -0.00004 0.00002 -0.00002 2.06543 + R16 2.87348 0.00042 0.00016 -0.00011 0.00005 2.87353 + R17 5.43342 -0.00516 -0.00004 0.00112 0.00108 5.43450 + R18 3.96842 -0.00712 0.00001 0.00000 0.00000 3.96843 + R19 5.01413 0.00418 -0.00034 0.00002 -0.00033 5.01381 + R20 3.96843 0.02256 0.00000 0.00000 0.00000 3.96843 + R21 2.56127 0.00002 -0.00094 0.00007 -0.00087 2.56041 + R22 2.56784 -0.00012 0.00104 -0.00017 0.00087 2.56871 + R23 3.20965 -0.00010 -0.00020 -0.00016 -0.00036 3.20929 + R24 1.91920 0.00002 0.00006 -0.00004 0.00002 1.91923 + R25 2.74115 -0.00022 0.00007 -0.00018 -0.00011 2.74104 + R26 1.92281 -0.00011 0.00037 -0.00004 0.00034 1.92315 + R27 2.76267 0.00011 0.00104 -0.00009 0.00095 2.76361 + R28 2.91059 -0.00006 -0.00003 0.00006 0.00003 2.91062 + R29 2.06044 0.00004 0.00002 0.00012 0.00014 2.06058 + R30 2.91811 0.00010 0.00062 -0.00003 0.00059 2.91870 + R31 2.88393 0.00002 -0.00020 0.00001 -0.00019 2.88373 + R32 2.08171 -0.00007 0.00003 -0.00003 -0.00001 2.08170 + R33 2.07428 -0.00002 0.00003 -0.00002 0.00001 2.07429 + R34 2.88441 0.00004 -0.00008 -0.00006 -0.00015 2.88426 + R35 2.07323 0.00000 0.00003 0.00000 0.00003 2.07326 + R36 2.07215 0.00003 -0.00017 0.00002 -0.00016 2.07200 + R37 2.90921 -0.00003 0.00003 0.00011 0.00014 2.90936 + R38 2.88699 0.00005 -0.00007 -0.00010 -0.00017 2.88682 + R39 2.07441 0.00001 -0.00001 0.00001 0.00000 2.07442 + R40 2.08067 -0.00001 0.00001 -0.00001 0.00000 2.08066 + R41 2.07443 -0.00001 -0.00001 -0.00001 -0.00001 2.07441 + R42 2.08143 0.00001 0.00001 0.00001 0.00002 2.08144 + R43 2.05921 -0.00003 0.00016 0.00000 0.00016 2.05937 + R44 2.89863 -0.00018 0.00058 0.00002 0.00059 2.89922 + R45 2.94756 -0.00008 -0.00026 0.00002 -0.00025 2.94732 + R46 2.34777 0.00039 -0.00037 0.00000 -0.00037 2.34740 + R47 2.54045 -0.00022 -0.00040 0.00011 -0.00029 2.54017 + R48 2.90267 0.00012 0.00007 0.00009 0.00016 2.90282 + R49 2.90038 -0.00016 -0.00017 0.00009 -0.00008 2.90030 + R50 2.90431 -0.00005 -0.00006 0.00001 -0.00005 2.90426 + R51 2.07414 -0.00003 -0.00001 -0.00004 -0.00005 2.07410 + R52 2.07413 0.00000 -0.00007 -0.00002 -0.00008 2.07404 + R53 2.07349 0.00000 0.00002 -0.00002 0.00001 2.07350 + R54 2.07388 -0.00009 -0.00003 0.00009 0.00006 2.07394 + R55 2.06715 0.00003 0.00001 -0.00001 0.00001 2.06715 + R56 2.07478 -0.00002 0.00003 -0.00004 -0.00001 2.07477 + R57 2.07430 0.00001 0.00004 0.00001 0.00005 2.07436 + R58 2.07165 0.00002 0.00001 0.00000 0.00001 2.07166 + R59 2.07422 0.00000 -0.00001 -0.00001 -0.00002 2.07420 + R60 3.58118 -0.00014 -0.00210 -0.00275 -0.00485 3.57633 + R61 2.93537 0.00007 0.00033 0.00008 0.00041 2.93578 + R62 2.82443 -0.00033 -0.00015 0.00011 -0.00005 2.82438 + R63 2.89712 -0.00015 0.00004 -0.00016 -0.00012 2.89700 + R64 2.89352 0.00018 -0.00010 0.00009 -0.00001 2.89351 + R65 2.88496 0.00018 -0.00005 0.00005 0.00000 2.88496 + R66 2.07461 0.00000 -0.00003 0.00002 -0.00001 2.07460 + R67 2.06717 -0.00002 0.00001 -0.00004 -0.00003 2.06714 + R68 2.79401 -0.00004 -0.00068 0.00003 -0.00066 2.79336 + R69 2.88346 0.00014 0.00014 0.00005 0.00019 2.88365 + R70 2.07583 0.00003 -0.00009 0.00004 -0.00004 2.07579 + R71 2.06777 0.00000 0.00001 -0.00002 -0.00002 2.06775 + R72 2.06971 -0.00002 0.00005 -0.00002 0.00002 2.06974 + R73 2.07128 -0.00002 0.00002 -0.00003 0.00000 2.07127 + R74 2.06354 0.00000 -0.00004 0.00005 0.00002 2.06355 + R75 2.07103 0.00000 -0.00004 0.00000 -0.00004 2.07098 + R76 2.07189 0.00000 0.00003 -0.00001 0.00002 2.07191 + R77 2.60550 0.00000 -0.00008 -0.00001 -0.00009 2.60540 + R78 2.69093 0.00006 0.00006 0.00001 0.00008 2.69100 + R79 2.68075 0.00015 0.00000 0.00004 0.00003 2.68078 + R80 2.05373 0.00001 -0.00004 0.00003 -0.00001 2.05372 + R81 2.59589 -0.00007 -0.00009 -0.00003 -0.00012 2.59577 + R82 2.05345 -0.00003 0.00010 -0.00007 0.00003 2.05348 + R83 2.70150 0.00002 0.00000 -0.00004 -0.00004 2.70146 + R84 2.68568 0.00001 -0.00018 0.00004 -0.00015 2.68553 + R85 2.68246 -0.00012 0.00022 -0.00007 0.00015 2.68261 + R86 2.05857 -0.00002 0.00001 0.00000 0.00001 2.05858 + R87 2.68098 0.00001 -0.00012 -0.00001 -0.00013 2.68085 + R88 2.61386 0.00049 -0.00009 -0.00002 -0.00011 2.61376 + R89 2.65010 0.00007 0.00036 -0.00016 0.00020 2.65029 + R90 2.78104 0.00016 0.00003 -0.00016 -0.00013 2.78091 + R91 2.63809 -0.00020 0.00005 -0.00003 0.00002 2.63811 + R92 2.78818 -0.00027 -0.00027 0.00004 -0.00022 2.78796 + R93 2.59507 -0.00014 -0.00001 -0.00002 -0.00004 2.59503 + R94 2.82215 0.00003 0.00013 -0.00002 0.00011 2.82225 + R95 2.69180 -0.00023 -0.00009 0.00010 0.00001 2.69181 + R96 2.76633 -0.00011 -0.00016 0.00008 -0.00008 2.76625 + R97 2.04740 -0.00001 -0.00001 -0.00001 -0.00002 2.04738 + R98 2.06970 -0.00001 0.00001 0.00001 0.00002 2.06972 + R99 2.07169 0.00002 -0.00009 0.00001 -0.00008 2.07162 + R100 2.07162 0.00001 -0.00009 -0.00001 -0.00010 2.07151 + R101 2.55206 -0.00004 0.00012 -0.00007 0.00005 2.55211 + R102 2.30791 0.00001 0.00006 -0.00002 0.00004 2.30795 + R103 2.72761 -0.00008 -0.00021 -0.00003 -0.00024 2.72737 + R104 2.07448 0.00000 -0.00003 0.00000 -0.00003 2.07445 + R105 2.06982 0.00003 0.00002 0.00004 0.00007 2.06989 + R106 2.85707 -0.00001 0.00004 -0.00007 -0.00003 2.85704 + R107 2.07331 0.00001 -0.00002 0.00002 0.00000 2.07331 + R108 2.07075 0.00002 0.00003 -0.00001 0.00002 2.07077 + R109 2.07239 0.00001 0.00001 0.00001 0.00001 2.07241 + R110 2.60959 0.00010 0.00004 0.00009 0.00013 2.60973 + R111 2.68905 -0.00004 0.00024 -0.00010 0.00015 2.68920 + R112 2.67188 -0.00025 0.00010 -0.00007 0.00003 2.67191 + R113 2.04858 0.00001 0.00010 -0.00002 0.00008 2.04865 + R114 2.59840 0.00011 -0.00011 0.00002 -0.00008 2.59832 + R115 2.05538 0.00003 -0.00003 0.00003 0.00000 2.05538 + R116 2.68436 0.00001 -0.00003 -0.00001 -0.00004 2.68432 + R117 2.70354 0.00008 -0.00003 0.00006 0.00003 2.70357 + R118 2.68559 0.00010 0.00010 -0.00008 0.00003 2.68562 + R119 2.05815 0.00000 -0.00001 0.00000 -0.00001 2.05814 + R120 2.59883 -0.00001 -0.00004 0.00003 -0.00001 2.59882 + R121 2.05140 0.00009 0.00001 0.00002 0.00003 2.05142 + R122 2.68417 0.00000 0.00000 -0.00002 -0.00002 2.68415 + R123 2.67813 0.00006 -0.00004 0.00002 -0.00002 2.67811 + R124 2.05665 -0.00002 -0.00003 -0.00002 -0.00005 2.05660 + R125 2.60332 0.00003 0.00004 -0.00004 0.00000 2.60332 + R126 2.05853 0.00000 -0.00001 0.00001 0.00001 2.05853 + R127 2.05734 0.00000 -0.00001 0.00001 0.00000 2.05734 + R128 2.06979 0.00001 -0.00018 0.00001 -0.00017 2.06962 + R129 2.07272 -0.00009 -0.00006 -0.00010 -0.00016 2.07256 + R130 2.66074 -0.00010 -0.00011 -0.00008 -0.00019 2.66055 + R131 3.02356 -0.01191 0.00000 0.00000 0.00000 3.02356 + R132 1.85111 0.00035 0.00008 -0.00002 0.00006 1.85117 + R133 2.05935 0.00005 -0.00013 0.00012 -0.00001 2.05934 + R134 2.84915 0.00364 0.00034 0.00037 0.00071 2.84986 + R135 2.83738 -0.00002 -0.00011 0.00003 -0.00008 2.83730 + R136 2.86110 0.00335 0.00008 0.00006 0.00014 2.86124 + R137 2.06796 0.00003 0.00003 0.00001 0.00004 2.06800 + R138 2.08019 0.00005 0.00027 -0.00005 0.00022 2.08041 + R139 2.06503 -0.00011 -0.00020 0.00000 -0.00020 2.06483 + R140 2.06627 -0.00009 -0.00018 -0.00002 -0.00020 2.06606 + R141 2.07075 -0.00300 0.00047 -0.00014 0.00033 2.07108 + R142 2.06413 0.00004 0.00004 0.00001 0.00004 2.06417 + R143 2.60028 -0.00006 0.00014 -0.00004 0.00010 2.60038 + R144 2.05101 0.00002 -0.00002 0.00001 -0.00001 2.05101 + R145 2.05636 0.00000 0.00001 -0.00003 -0.00002 2.05634 + R146 2.67562 0.00004 -0.00004 -0.00001 -0.00005 2.67557 + R147 2.60221 0.00005 0.00009 0.00000 0.00010 2.60231 + R148 2.05862 0.00000 0.00003 0.00000 0.00002 2.05864 + R149 2.05696 0.00000 0.00001 0.00000 0.00001 2.05697 + A1 2.09719 -0.00009 -0.00006 -0.00002 -0.00008 2.09711 + A2 2.08702 0.00004 -0.00004 0.00004 0.00000 2.08702 + A3 2.09880 0.00005 0.00010 -0.00002 0.00008 2.09888 + A4 2.08615 -0.00018 0.00024 -0.00004 0.00020 2.08635 + A5 2.12325 0.00011 -0.00005 0.00005 0.00000 2.12325 + A6 2.07369 0.00007 -0.00019 -0.00002 -0.00020 2.07349 + A7 2.11261 0.00040 -0.00015 0.00008 -0.00007 2.11254 + A8 2.06714 0.00062 -0.00057 -0.00017 -0.00074 2.06641 + A9 2.10333 -0.00102 0.00072 0.00008 0.00081 2.10414 + A10 2.06877 -0.00017 -0.00011 -0.00009 -0.00020 2.06857 + A11 2.11041 -0.00021 0.00113 -0.00016 0.00096 2.11137 + A12 2.09981 0.00038 -0.00092 0.00024 -0.00067 2.09913 + A13 2.11083 -0.00001 0.00023 0.00002 0.00024 2.11107 + A14 2.06635 0.00001 0.00044 -0.00017 0.00027 2.06662 + A15 2.10601 0.00000 -0.00067 0.00015 -0.00052 2.10549 + A16 2.09025 0.00004 -0.00016 0.00004 -0.00011 2.09013 + A17 2.09929 -0.00001 0.00028 -0.00010 0.00018 2.09947 + A18 2.09363 -0.00003 -0.00012 0.00006 -0.00006 2.09356 + A19 1.95575 -0.00097 0.00108 -0.00008 0.00099 1.95674 + A20 1.89098 0.00016 0.00017 -0.00007 0.00010 1.89108 + A21 1.85161 -0.00008 0.00015 -0.00010 0.00005 1.85166 + A22 1.97200 -0.00015 -0.00003 0.00012 0.00009 1.97209 + A23 1.90306 -0.00008 0.00004 -0.00014 -0.00010 1.90296 + A24 1.89356 0.00000 0.00019 0.00009 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far. 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-0.953854 3.872424 1.817794 + 116 6 0 -0.999254 -1.795860 -1.664375 + 117 1 0 -0.049045 -2.006757 -2.169838 + 118 8 0 -0.630549 -1.443859 -0.351997 + 119 6 0 -1.712858 -0.577634 -2.417167 + 120 1 0 -1.872381 0.154192 -1.625617 + 121 6 0 -0.762149 0.008083 -3.430775 + 122 6 0 -0.715520 -0.629142 -4.789477 + 123 1 0 -0.046866 -0.080128 -5.459601 + 124 1 0 -0.307986 -1.642837 -4.654082 + 125 1 0 -1.702656 -0.727550 -5.247496 + 126 6 0 0.576031 0.493438 -2.914812 + 127 1 0 1.415514 -0.089979 -3.302407 + 128 1 0 0.533582 1.512682 -3.315422 + 129 1 0 0.616294 0.512411 -1.823405 + 130 1 0 -1.432673 -1.140688 0.121603 + 131 6 0 2.100831 -2.786078 2.749656 + 132 6 0 2.345028 -4.127682 2.565220 + 133 1 0 2.919336 -2.090301 2.904318 + 134 1 0 3.366982 -4.501373 2.556434 + 135 6 0 -0.030926 -4.576382 2.414785 + 136 6 0 1.268890 -5.030318 2.386872 + 137 1 0 -0.860249 -5.272288 2.293545 + 138 1 0 1.473343 -6.088815 2.236479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373516 0.0355250 0.0301224 + Leave Link 202 at Thu Oct 7 22:51:14 2021, MaxMem= 4294967296 cpu: 7.9 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13260.4692389445 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4031174700 Hartrees. + Nuclear repulsion after empirical dispersion term = 13260.0661214745 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7253 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.53D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 637 + GePol: Fraction of low-weight points (<1% of avg) = 8.78% + GePol: Cavity surface area = 896.661 Ang**2 + GePol: Cavity volume = 1288.120 Ang**3 + Leave Link 301 at Thu Oct 7 22:51:14 2021, MaxMem= 4294967296 cpu: 7.4 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1213 1200 1200 1207 1213 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 22:51:31 2021, MaxMem= 4294967296 cpu: 222.4 elap: 16.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 22:51:42 2021, MaxMem= 4294967296 cpu: 37.5 elap: 11.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999993 0.000972 0.000433 -0.003579 Ang= 0.43 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10226348356 + Leave Link 401 at Thu Oct 7 22:52:23 2021, MaxMem= 4294967296 cpu: 543.9 elap: 41.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157818027. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.14D-14 for 3941. + Iteration 1 A*A^-1 deviation from orthogonality is 5.45D-15 for 3941 2767. + Iteration 1 A^-1*A deviation from unit magnitude is 2.14D-14 for 3941. + Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 7243 7069. + E= -3705.21490426324 + DIIS: error= 6.08D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21490426324 IErMin= 1 ErrMin= 6.08D-04 + ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.68D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=3.35D-05 MaxDP=3.88D-03 OVMax= 6.84D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.35D-05 CP: 1.00D+00 + E= -3705.21558954880 Delta-E= -0.000685285555 Rises=F Damp=F + DIIS: error= 8.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21558954880 IErMin= 2 ErrMin= 8.63D-05 + ErrMax= 8.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-06 BMatP= 3.68D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.661D-01 0.107D+01 + Coeff: -0.661D-01 0.107D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.46D-06 MaxDP=5.53D-04 DE=-6.85D-04 OVMax= 7.66D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.14D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21559465618 Delta-E= -0.000005107380 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21559465618 IErMin= 3 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 4.67D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.409D-01 0.574D+00 0.466D+00 + Coeff: -0.409D-01 0.574D+00 0.466D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.93D-06 MaxDP=4.67D-04 DE=-5.11D-06 OVMax= 6.19D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.87D-06 CP: 1.00D+00 1.07D+00 5.73D-01 + E= -3705.21559869554 Delta-E= -0.000004039368 Rises=F Damp=F + DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21559869554 IErMin= 4 ErrMin= 1.27D-05 + ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 4.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-01 0.140D+00 0.262D+00 0.609D+00 + Coeff: -0.110D-01 0.140D+00 0.262D+00 0.609D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.69D-07 MaxDP=9.70D-05 DE=-4.04D-06 OVMax= 2.10D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.21D-07 CP: 1.00D+00 1.08D+00 6.45D-01 7.51D-01 + E= -3705.21559914652 Delta-E= -0.000000450971 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21559914652 IErMin= 5 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 4.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-02 0.105D-01 0.918D-01 0.329D+00 0.571D+00 + Coeff: -0.151D-02 0.105D-01 0.918D-01 0.329D+00 0.571D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=2.61D-05 DE=-4.51D-07 OVMax= 5.84D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.90D-07 CP: 1.00D+00 1.08D+00 6.54D-01 8.11D-01 7.10D-01 + E= -3705.21559919098 Delta-E= -0.000000044467 Rises=F Damp=F + DIIS: error= 3.22D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21559919098 IErMin= 6 ErrMin= 3.22D-06 + ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.462D-03-0.128D-01 0.254D-01 0.134D+00 0.364D+00 0.489D+00 + Coeff: 0.462D-03-0.128D-01 0.254D-01 0.134D+00 0.364D+00 0.489D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=1.42D-05 DE=-4.45D-08 OVMax= 2.38D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.64D-08 CP: 1.00D+00 1.07D+00 6.59D-01 8.14D-01 7.33D-01 + CP: 5.10D-01 + E= -3705.21559919949 Delta-E= -0.000000008506 Rises=F Damp=F + DIIS: error= 8.79D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21559919949 IErMin= 7 ErrMin= 8.79D-07 + ErrMax= 8.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-10 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.389D-03-0.857D-02 0.813D-02 0.544D-01 0.171D+00 0.291D+00 + Coeff-Com: 0.484D+00 + Coeff: 0.389D-03-0.857D-02 0.813D-02 0.544D-01 0.171D+00 0.291D+00 + Coeff: 0.484D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.34D-08 MaxDP=4.58D-06 DE=-8.51D-09 OVMax= 6.32D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.27D-08 CP: 1.00D+00 1.07D+00 6.60D-01 8.15D-01 7.34D-01 + CP: 5.43D-01 5.85D-01 + E= -3705.21559920167 Delta-E= -0.000000002179 Rises=F Damp=F + DIIS: error= 2.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21559920167 IErMin= 8 ErrMin= 2.57D-07 + ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-11 BMatP= 8.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-03-0.279D-02 0.951D-03 0.105D-01 0.405D-01 0.885D-01 + Coeff-Com: 0.275D+00 0.587D+00 + Coeff: 0.144D-03-0.279D-02 0.951D-03 0.105D-01 0.405D-01 0.885D-01 + Coeff: 0.275D+00 0.587D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.12D-08 MaxDP=1.65D-06 DE=-2.18D-09 OVMax= 1.83D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 7.84D-09 CP: 1.00D+00 1.07D+00 6.60D-01 8.16D-01 7.36D-01 + CP: 5.54D-01 6.58D-01 7.20D-01 + E= -3705.21559920159 Delta-E= 0.000000000080 Rises=F Damp=F + DIIS: error= 7.32D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -3705.21559920167 IErMin= 9 ErrMin= 7.32D-08 + ErrMax= 7.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 8.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D-04-0.571D-03-0.401D-03-0.486D-03 0.280D-02 0.166D-01 + Coeff-Com: 0.106D+00 0.348D+00 0.528D+00 + Coeff: 0.366D-04-0.571D-03-0.401D-03-0.486D-03 0.280D-02 0.166D-01 + Coeff: 0.106D+00 0.348D+00 0.528D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.12D-09 MaxDP=3.78D-07 DE= 8.00D-11 OVMax= 7.59D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21559920 A.U. after 9 cycles + NFock= 9 Conv=0.41D-08 -V/T= 2.0042 + KE= 3.689844265107D+03 PE=-3.518132962878D+04 EE= 1.452620364299D+04 + Leave Link 502 at Thu Oct 7 23:11:30 2021, MaxMem= 4294967296 cpu: 17644.9 elap: 1146.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Thu Oct 7 23:12:06 2021, MaxMem= 4294967296 cpu: 533.0 elap: 35.8 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 23:12:06 2021, MaxMem= 4294967296 cpu: 3.9 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 23:16:47 2021, MaxMem= 4294967296 cpu: 4117.6 elap: 281.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.48978940D+00 6.47574520D-03-1.52373908D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000049144 0.000023085 0.000042565 + 2 6 0.000001304 -0.000081056 0.000033117 + 3 6 -0.000111333 -0.000030863 -0.000071603 + 4 6 -0.000163255 0.000002513 -0.000154288 + 5 6 0.000087033 -0.000072940 0.000039280 + 6 6 -0.000058955 0.000044388 0.000012201 + 7 1 -0.000007636 -0.000002685 0.000002581 + 8 1 0.000002629 0.000021652 0.000000428 + 9 1 0.000055094 0.000049520 -0.000004779 + 10 1 0.000007597 0.000012291 0.000010705 + 11 8 0.000080713 0.000054574 0.000001484 + 12 6 -0.000103715 0.000055949 0.000065372 + 13 1 0.000123635 0.000033500 0.000013045 + 14 1 0.000037626 0.000024988 -0.000024686 + 15 17 0.025795150 -0.004153394 0.005971809 + 16 6 -0.000609816 -0.000370374 0.000008875 + 17 7 0.001137748 0.000125417 0.000681268 + 18 1 -0.000410935 -0.000039899 0.000023112 + 19 7 0.000399951 0.000397715 0.000053454 + 20 1 -0.000068155 -0.000082566 -0.000133937 + 21 6 -0.000097863 -0.000114292 -0.000066255 + 22 6 0.000016806 -0.000072647 0.000025217 + 23 1 0.000048210 -0.000039526 -0.000048267 + 24 6 0.000046323 0.000055656 0.000048850 + 25 6 -0.000032534 0.000028436 0.000002169 + 26 1 -0.000027964 0.000053247 -0.000043619 + 27 1 -0.000026375 0.000000355 0.000011269 + 28 6 -0.000026899 0.000013146 -0.000004606 + 29 1 0.000019805 0.000004033 -0.000011272 + 30 1 0.000022826 0.000020296 -0.000082510 + 31 1 0.000017531 0.000000549 0.000012041 + 32 1 -0.000006268 -0.000001206 0.000008839 + 33 1 0.000000681 -0.000005017 -0.000004462 + 34 1 -0.000000736 -0.000001245 0.000008394 + 35 6 -0.000228596 0.000177296 -0.000489547 + 36 1 -0.000102200 -0.000008647 0.000069283 + 37 6 -0.000011256 0.000201377 -0.000241954 + 38 6 -0.000003226 -0.000071182 0.000082932 + 39 6 0.000028139 -0.000002565 -0.000103641 + 40 1 0.000006996 0.000025276 0.000001092 + 41 1 0.000017884 -0.000005904 -0.000015060 + 42 1 -0.000015158 0.000017397 0.000005274 + 43 6 0.000092607 -0.000066700 -0.000031662 + 44 1 0.000025664 0.000034537 -0.000104046 + 45 1 -0.000003464 -0.000021346 -0.000007230 + 46 1 -0.000004154 -0.000009677 -0.000045196 + 47 6 -0.000012842 -0.000008221 -0.000006914 + 48 1 0.000010247 0.000007478 -0.000000259 + 49 1 -0.000020049 -0.000023330 0.000000438 + 50 1 0.000003630 0.000006369 0.000000338 + 51 8 -0.000531007 -0.000117238 0.000429283 + 52 6 0.000087764 -0.000125848 0.000153343 + 53 6 -0.000237799 0.000005064 -0.000067989 + 54 6 -0.000054877 -0.000039879 -0.000048186 + 55 6 0.000068280 0.000012853 -0.000065618 + 56 1 0.000043339 -0.000033823 -0.000024480 + 57 1 0.000040118 -0.000001275 -0.000002578 + 58 1 0.000034222 0.000023803 0.000011943 + 59 1 0.000025522 -0.000001506 -0.000008483 + 60 1 -0.000021590 -0.000004681 0.000013914 + 61 1 0.000014289 -0.000004106 -0.000008030 + 62 7 0.000508895 0.000025047 -0.000028284 + 63 6 -0.000071695 0.000050124 -0.000047527 + 64 1 -0.000016862 0.000005183 0.000009670 + 65 1 -0.000000619 0.000002252 -0.000002005 + 66 1 -0.000009711 0.000007970 -0.000014340 + 67 6 -0.000093983 0.000084332 -0.000064225 + 68 6 0.000069804 0.000029268 0.000031295 + 69 6 0.000011505 -0.000053666 -0.000029261 + 70 6 -0.000048562 0.000033630 -0.000017581 + 71 1 0.000019535 0.000007512 -0.000013877 + 72 6 -0.000000982 -0.000025010 -0.000017640 + 73 1 -0.000061636 -0.000015101 0.000009980 + 74 6 0.000027399 0.000056040 0.000005972 + 75 1 0.000021712 -0.000017003 -0.000007370 + 76 7 -0.000096195 0.000138718 0.000003984 + 77 6 -0.000183421 -0.000097673 0.000017875 + 78 6 0.000095218 -0.000070919 0.000124900 + 79 6 0.000198776 -0.000053024 0.000191269 + 80 6 -0.000122950 0.000085303 -0.000091157 + 81 1 -0.000034151 -0.000036749 0.000005436 + 82 6 0.000021975 -0.000011337 -0.000035917 + 83 1 -0.000011198 -0.000026042 0.000015484 + 84 1 -0.000027772 0.000008202 0.000062562 + 85 1 0.000008319 0.000039813 0.000010046 + 86 6 0.000472889 -0.000243478 -0.000086059 + 87 8 -0.000130127 0.000158225 -0.000002784 + 88 6 0.000069757 -0.000055921 0.000022313 + 89 1 -0.000017445 -0.000006723 0.000041400 + 90 1 0.000000223 0.000027077 -0.000036712 + 91 6 0.000019189 0.000017962 0.000004303 + 92 1 0.000005034 -0.000006026 0.000005683 + 93 1 0.000010391 0.000022104 0.000012101 + 94 1 -0.000019496 -0.000005713 -0.000000470 + 95 8 -0.000228182 0.000096460 0.000028258 + 96 6 -0.000111811 0.000167671 -0.000071703 + 97 6 0.000029826 -0.000154401 0.000059537 + 98 6 0.000033928 -0.000029095 -0.000105976 + 99 6 -0.000019036 0.000077970 -0.000192522 + 100 1 -0.000037883 -0.000028840 0.000024182 + 101 6 0.000064444 -0.000064215 0.000030059 + 102 1 -0.000010202 0.000000346 0.000026550 + 103 6 -0.000065320 -0.000041003 -0.000116802 + 104 6 -0.000095563 -0.000012457 0.000117597 + 105 1 -0.000027288 0.000021099 -0.000018351 + 106 6 -0.000008671 -0.000045066 -0.000054376 + 107 1 -0.000042010 -0.000070783 -0.000113688 + 108 6 0.000045717 0.000016169 0.000011549 + 109 6 -0.000019856 0.000001071 0.000002601 + 110 1 0.000010143 0.000022879 0.000007944 + 111 1 -0.000018400 -0.000022421 -0.000009601 + 112 1 0.000014795 0.000012627 0.000012568 + 113 6 -0.000051538 -0.000050518 -0.000096746 + 114 1 0.000042223 0.000009752 0.000008129 + 115 16 0.000035579 -0.000021425 0.000059546 + 116 6 0.004153720 0.010233016 0.005990234 + 117 1 0.000089578 0.000043171 0.000045484 + 118 8 -0.000383314 0.000004497 -0.000050351 + 119 6 -0.003619654 -0.010389988 -0.006529033 + 120 1 -0.000037790 0.000021192 -0.000156903 + 121 6 0.002786775 0.014837931 0.002645075 + 122 6 0.000195796 -0.000066616 -0.000057879 + 123 1 -0.000051255 0.000001162 -0.000017571 + 124 1 -0.000105263 0.000000487 0.000096947 + 125 1 -0.000039904 -0.000023050 -0.000079692 + 126 6 0.000475702 0.000459634 -0.000176111 + 127 1 -0.000002845 0.000124979 0.000009249 + 128 1 -0.029304611 -0.011105156 -0.007840740 + 129 1 -0.000218683 -0.000264075 -0.000002604 + 130 1 0.000549641 0.000220189 0.000294182 + 131 6 -0.000032749 -0.000036549 0.000085509 + 132 6 -0.000043394 0.000074960 0.000076583 + 133 1 -0.000007532 -0.000005197 0.000027497 + 134 1 -0.000016788 0.000020163 -0.000001204 + 135 6 -0.000013376 -0.000036023 0.000002161 + 136 6 0.000024614 -0.000007758 0.000019441 + 137 1 0.000005105 0.000011896 0.000006000 + 138 1 -0.000008337 0.000001812 0.000003151 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029304611 RMS 0.002369786 + Leave Link 716 at Thu Oct 7 23:16:48 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022622547 RMS 0.001119869 + Search for a local minimum. + Step number 53 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .24306D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + DE= -2.76D-05 DEPred=-1.83D-05 R= 1.51D+00 + TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 4.7475D-01 2.7317D-01 + Trust test= 1.51D+00 RLast= 9.11D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 + ITU= 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 + ITU= 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00178 0.00220 0.00258 0.00274 0.00275 + Eigenvalues --- 0.00309 0.00333 0.00378 0.00465 0.00505 + Eigenvalues --- 0.00518 0.00544 0.00608 0.00681 0.00690 + Eigenvalues --- 0.00841 0.00873 0.00883 0.00999 0.01151 + Eigenvalues --- 0.01227 0.01289 0.01357 0.01392 0.01417 + Eigenvalues --- 0.01447 0.01483 0.01507 0.01563 0.01702 + Eigenvalues --- 0.01718 0.01771 0.01780 0.01790 0.01794 + Eigenvalues --- 0.01817 0.01825 0.01846 0.01852 0.01867 + Eigenvalues --- 0.01929 0.01963 0.01984 0.01999 0.02006 + Eigenvalues --- 0.02011 0.02017 0.02033 0.02058 0.02075 + Eigenvalues --- 0.02086 0.02093 0.02105 0.02114 0.02120 + Eigenvalues --- 0.02124 0.02135 0.02137 0.02147 0.02150 + Eigenvalues --- 0.02155 0.02158 0.02165 0.02171 0.02175 + Eigenvalues --- 0.02177 0.02183 0.02191 0.02226 0.02245 + Eigenvalues --- 0.02249 0.02260 0.02292 0.02342 0.02496 + Eigenvalues --- 0.02655 0.02747 0.02865 0.02946 0.03108 + Eigenvalues --- 0.03199 0.03277 0.03559 0.03610 0.03671 + Eigenvalues --- 0.03913 0.03979 0.04091 0.04155 0.04245 + Eigenvalues --- 0.04251 0.04471 0.04572 0.04651 0.04737 + Eigenvalues --- 0.04785 0.04804 0.04875 0.04926 0.05010 + Eigenvalues --- 0.05063 0.05099 0.05149 0.05184 0.05240 + Eigenvalues --- 0.05307 0.05318 0.05352 0.05357 0.05416 + Eigenvalues --- 0.05443 0.05460 0.05488 0.05541 0.05567 + Eigenvalues --- 0.05579 0.05616 0.05650 0.05681 0.05693 + Eigenvalues --- 0.05749 0.05779 0.05798 0.05807 0.05884 + Eigenvalues --- 0.05940 0.06082 0.06189 0.06288 0.06447 + Eigenvalues --- 0.06575 0.06830 0.06884 0.06947 0.07000 + Eigenvalues --- 0.07099 0.07200 0.07487 0.07561 0.07676 + Eigenvalues --- 0.07898 0.07960 0.07967 0.08060 0.08305 + Eigenvalues --- 0.08402 0.08483 0.08707 0.08817 0.09191 + Eigenvalues --- 0.09447 0.09525 0.09934 0.10104 0.10830 + Eigenvalues --- 0.11172 0.11244 0.11516 0.11778 0.12012 + Eigenvalues --- 0.12200 0.12532 0.13500 0.13628 0.13832 + Eigenvalues --- 0.14468 0.14972 0.15350 0.15646 0.15766 + Eigenvalues --- 0.15912 0.15929 0.15968 0.15980 0.15983 + Eigenvalues --- 0.15984 0.15988 0.15991 0.15993 0.15996 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16008 + Eigenvalues --- 0.16012 0.16024 0.16027 0.16034 0.16039 + Eigenvalues --- 0.16059 0.16075 0.16083 0.16105 0.16345 + Eigenvalues --- 0.16421 0.16741 0.17261 0.18303 0.18645 + Eigenvalues --- 0.19117 0.19773 0.20062 0.20359 0.20571 + Eigenvalues --- 0.21230 0.21698 0.21947 0.21997 0.22002 + Eigenvalues --- 0.22010 0.22286 0.22355 0.22530 0.22668 + Eigenvalues --- 0.22715 0.22914 0.23349 0.23498 0.23551 + Eigenvalues --- 0.23780 0.23935 0.24274 0.24342 0.24490 + Eigenvalues --- 0.24669 0.24752 0.24797 0.24818 0.24917 + Eigenvalues --- 0.25009 0.25042 0.25220 0.25522 0.25820 + Eigenvalues --- 0.25969 0.26436 0.26510 0.27249 0.27435 + Eigenvalues --- 0.27847 0.28495 0.28581 0.28673 0.28751 + Eigenvalues --- 0.28880 0.29061 0.29175 0.29357 0.29452 + Eigenvalues --- 0.29497 0.29896 0.30000 0.30494 0.31124 + Eigenvalues --- 0.31439 0.31651 0.32426 0.32909 0.33148 + Eigenvalues --- 0.33521 0.33529 0.33598 0.33656 0.33698 + Eigenvalues --- 0.33771 0.33872 0.33876 0.33886 0.33901 + Eigenvalues --- 0.33909 0.33926 0.33929 0.33940 0.33949 + Eigenvalues --- 0.33955 0.33961 0.34008 0.34012 0.34013 + Eigenvalues --- 0.34023 0.34054 0.34067 0.34100 0.34107 + Eigenvalues --- 0.34125 0.34126 0.34132 0.34146 0.34161 + Eigenvalues --- 0.34186 0.34208 0.34211 0.34239 0.34268 + Eigenvalues --- 0.34295 0.34329 0.34346 0.34371 0.34439 + Eigenvalues --- 0.34518 0.34565 0.34620 0.34647 0.34746 + Eigenvalues --- 0.34859 0.34881 0.34889 0.34900 0.34919 + Eigenvalues --- 0.34931 0.34982 0.34989 0.34992 0.35008 + Eigenvalues --- 0.35014 0.35023 0.35049 0.35056 0.35104 + Eigenvalues --- 0.35119 0.35174 0.35281 0.35407 0.35498 + Eigenvalues --- 0.35532 0.35578 0.35591 0.35952 0.36250 + Eigenvalues --- 0.36548 0.36635 0.36718 0.36826 0.37238 + Eigenvalues --- 0.37582 0.38669 0.39144 0.39294 0.39384 + Eigenvalues --- 0.39875 0.39929 0.40300 0.40482 0.40834 + Eigenvalues --- 0.40970 0.41166 0.41851 0.41933 0.42013 + Eigenvalues --- 0.42174 0.42568 0.42742 0.42905 0.43055 + Eigenvalues --- 0.43240 0.44116 0.44196 0.44755 0.45559 + Eigenvalues --- 0.46255 0.46566 0.46894 0.47059 0.47713 + Eigenvalues --- 0.47842 0.47907 0.48324 0.48532 0.49028 + Eigenvalues --- 0.49088 0.49150 0.49670 0.50089 0.53460 + Eigenvalues --- 0.54453 0.55395 0.55961 0.57366 0.61872 + Eigenvalues --- 0.68829 0.76479 0.90388 0.95374 1.06067 + Eigenvalues --- 1.92337 2.78934 4.54633 7.24466 20.82782 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 + RFO step: Lambda=-3.25936767D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.76D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2579116190D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 1.22D-06 Info= 0 Equed=N FErr= 2.36D-11 BErr= 7.36D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.19680 1.47866 -1.90838 -0.65144 0.90463 + RFO-DIIS coefs: 0.08223 -0.05780 0.17903 -0.32825 0.10451 + Iteration 1 RMS(Cart)= 0.00633430 RMS(Int)= 0.00001521 + Iteration 2 RMS(Cart)= 0.00010140 RMS(Int)= 0.00000276 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 + Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 + ITry= 1 IFail=0 DXMaxC= 5.05D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63206 -0.00006 -0.00029 0.00002 -0.00027 2.63178 + R2 2.64280 0.00007 0.00027 -0.00005 0.00022 2.64302 + R3 2.05718 0.00000 0.00001 0.00000 0.00001 2.05719 + R4 2.64054 -0.00003 0.00031 -0.00002 0.00030 2.64083 + R5 2.05586 0.00000 0.00002 -0.00001 0.00001 2.05587 + R6 2.64739 -0.00054 -0.00025 0.00011 -0.00014 2.64725 + R7 2.59184 -0.00073 -0.00002 -0.00002 -0.00004 2.59180 + R8 2.64303 -0.00003 0.00032 -0.00004 0.00028 2.64331 + R9 2.86256 0.00020 0.00003 0.00000 0.00003 2.86259 + R10 2.63214 0.00003 -0.00024 0.00005 -0.00019 2.63195 + R11 2.05114 -0.00003 0.00018 -0.00004 0.00014 2.05128 + R12 2.05687 -0.00002 -0.00005 0.00002 -0.00002 2.05685 + R13 2.71695 -0.00038 -0.00045 0.00011 -0.00035 2.71660 + R14 2.07231 0.00007 0.00011 0.00001 0.00012 2.07243 + R15 2.06543 0.00001 0.00001 -0.00002 0.00000 2.06543 + R16 2.87353 0.00042 0.00005 -0.00003 0.00002 2.87355 + R17 5.43450 -0.00519 0.00136 0.00006 0.00143 5.43592 + R18 3.96843 -0.00700 0.00000 0.00000 0.00000 3.96843 + R19 5.01381 0.00413 -0.00046 0.00009 -0.00037 5.01343 + R20 3.96843 0.02262 -0.00001 0.00000 0.00000 3.96843 + R21 2.56041 0.00050 -0.00051 0.00035 -0.00016 2.56025 + R22 2.56871 -0.00032 0.00050 -0.00028 0.00022 2.56893 + R23 3.20929 -0.00007 -0.00013 -0.00010 -0.00023 3.20906 + R24 1.91923 0.00004 0.00002 0.00002 0.00004 1.91927 + R25 2.74104 -0.00004 0.00002 -0.00006 -0.00004 2.74100 + R26 1.92315 -0.00011 0.00017 -0.00006 0.00011 1.92326 + R27 2.76361 0.00010 0.00080 -0.00015 0.00066 2.76427 + R28 2.91062 -0.00001 -0.00008 0.00016 0.00008 2.91071 + R29 2.06058 0.00002 0.00005 0.00004 0.00009 2.06068 + R30 2.91870 0.00021 0.00042 -0.00001 0.00041 2.91910 + R31 2.88373 0.00004 -0.00015 0.00005 -0.00010 2.88363 + R32 2.08170 -0.00007 -0.00006 -0.00002 -0.00008 2.08162 + R33 2.07429 -0.00002 0.00001 -0.00003 -0.00002 2.07426 + R34 2.88426 0.00002 -0.00010 -0.00003 -0.00013 2.88412 + R35 2.07326 -0.00002 0.00001 0.00000 0.00001 2.07328 + R36 2.07200 0.00007 -0.00010 0.00003 -0.00007 2.07193 + R37 2.90936 -0.00002 0.00007 0.00009 0.00016 2.90952 + R38 2.88682 -0.00001 -0.00009 -0.00006 -0.00015 2.88667 + R39 2.07442 0.00001 0.00000 0.00001 0.00001 2.07443 + R40 2.08066 -0.00001 0.00000 -0.00001 -0.00001 2.08065 + R41 2.07441 0.00000 -0.00001 0.00000 -0.00001 2.07440 + R42 2.08144 0.00001 0.00002 0.00000 0.00002 2.08146 + R43 2.05937 -0.00005 0.00010 -0.00005 0.00005 2.05942 + R44 2.89922 -0.00027 0.00057 -0.00018 0.00039 2.89961 + R45 2.94732 -0.00005 -0.00018 0.00000 -0.00018 2.94714 + R46 2.34740 0.00044 -0.00006 0.00000 -0.00006 2.34733 + R47 2.54017 0.00005 -0.00026 0.00016 -0.00009 2.54007 + R48 2.90282 0.00009 0.00016 0.00003 0.00020 2.90302 + R49 2.90030 -0.00011 -0.00006 0.00007 0.00000 2.90031 + R50 2.90426 -0.00002 -0.00011 0.00009 -0.00002 2.90425 + R51 2.07410 -0.00002 -0.00005 -0.00001 -0.00006 2.07404 + R52 2.07404 0.00001 -0.00007 0.00001 -0.00006 2.07398 + R53 2.07350 0.00000 0.00003 -0.00002 0.00000 2.07350 + R54 2.07394 -0.00008 0.00004 0.00009 0.00014 2.07408 + R55 2.06715 0.00002 0.00001 -0.00002 -0.00001 2.06715 + R56 2.07477 -0.00003 -0.00001 -0.00004 -0.00005 2.07472 + R57 2.07436 0.00000 0.00004 0.00001 0.00004 2.07440 + R58 2.07166 0.00001 0.00001 -0.00001 0.00000 2.07166 + R59 2.07420 0.00001 0.00000 0.00000 -0.00001 2.07420 + R60 3.57633 -0.00024 -0.00507 -0.00293 -0.00800 3.56833 + R61 2.93578 0.00005 0.00027 0.00006 0.00033 2.93611 + R62 2.82438 -0.00023 0.00000 0.00007 0.00007 2.82445 + R63 2.89700 -0.00013 -0.00009 -0.00013 -0.00022 2.89678 + R64 2.89351 0.00009 -0.00004 0.00008 0.00004 2.89355 + R65 2.88496 0.00013 0.00001 0.00001 0.00002 2.88498 + R66 2.07460 0.00003 -0.00002 0.00004 0.00002 2.07462 + R67 2.06714 -0.00003 -0.00002 -0.00004 -0.00006 2.06708 + R68 2.79336 0.00000 -0.00048 0.00013 -0.00036 2.79300 + R69 2.88365 0.00011 0.00008 0.00004 0.00012 2.88377 + R70 2.07579 0.00003 -0.00003 0.00005 0.00002 2.07581 + R71 2.06775 0.00000 0.00000 -0.00002 -0.00002 2.06773 + R72 2.06974 -0.00002 0.00001 -0.00002 -0.00001 2.06973 + R73 2.07127 -0.00001 0.00001 -0.00002 -0.00002 2.07126 + R74 2.06355 0.00001 -0.00005 0.00008 0.00003 2.06358 + R75 2.07098 0.00000 -0.00004 -0.00001 -0.00005 2.07094 + R76 2.07191 0.00000 0.00002 -0.00001 0.00000 2.07191 + R77 2.60540 0.00001 -0.00008 0.00002 -0.00006 2.60534 + R78 2.69100 0.00002 -0.00001 0.00002 0.00001 2.69102 + R79 2.68078 0.00012 0.00003 0.00003 0.00006 2.68084 + R80 2.05372 0.00001 -0.00004 0.00001 -0.00003 2.05369 + R81 2.59577 -0.00007 -0.00010 0.00002 -0.00008 2.59568 + R82 2.05348 -0.00002 0.00009 -0.00006 0.00003 2.05350 + R83 2.70146 0.00000 -0.00001 -0.00003 -0.00004 2.70142 + R84 2.68553 0.00004 -0.00011 0.00004 -0.00007 2.68546 + R85 2.68261 -0.00012 0.00011 -0.00006 0.00006 2.68267 + R86 2.05858 -0.00003 -0.00001 0.00000 -0.00001 2.05858 + R87 2.68085 0.00001 -0.00010 0.00003 -0.00007 2.68078 + R88 2.61376 0.00056 -0.00002 -0.00002 -0.00003 2.61373 + R89 2.65029 0.00001 0.00024 -0.00015 0.00008 2.65038 + R90 2.78091 0.00021 -0.00012 -0.00004 -0.00016 2.78075 + R91 2.63811 -0.00016 -0.00009 0.00005 -0.00003 2.63808 + R92 2.78796 -0.00024 -0.00040 0.00011 -0.00029 2.78767 + R93 2.59503 -0.00016 0.00003 -0.00004 -0.00001 2.59502 + R94 2.82225 0.00000 0.00017 -0.00008 0.00009 2.82234 + R95 2.69181 -0.00022 -0.00001 0.00006 0.00005 2.69187 + R96 2.76625 -0.00007 -0.00009 0.00008 -0.00002 2.76623 + R97 2.04738 0.00000 -0.00003 0.00001 -0.00002 2.04736 + R98 2.06972 -0.00001 0.00000 0.00000 0.00000 2.06972 + R99 2.07162 0.00005 -0.00005 0.00003 -0.00002 2.07160 + R100 2.07151 0.00002 -0.00004 0.00000 -0.00005 2.07147 + R101 2.55211 -0.00005 0.00003 -0.00007 -0.00004 2.55207 + R102 2.30795 -0.00003 0.00002 -0.00002 0.00000 2.30795 + R103 2.72737 -0.00003 -0.00019 0.00000 -0.00019 2.72718 + R104 2.07445 0.00000 -0.00003 0.00001 -0.00002 2.07443 + R105 2.06989 0.00002 0.00006 0.00001 0.00007 2.06995 + R106 2.85704 0.00000 -0.00002 0.00000 -0.00001 2.85702 + R107 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 + R108 2.07077 0.00001 0.00001 -0.00002 -0.00001 2.07076 + R109 2.07241 0.00001 0.00002 0.00000 0.00002 2.07242 + R110 2.60973 0.00000 0.00014 0.00004 0.00018 2.60991 + R111 2.68920 -0.00007 0.00013 -0.00012 0.00001 2.68921 + R112 2.67191 -0.00028 -0.00012 -0.00003 -0.00014 2.67177 + R113 2.04865 -0.00004 0.00004 -0.00001 0.00003 2.04868 + R114 2.59832 0.00013 0.00000 0.00000 0.00000 2.59832 + R115 2.05538 0.00001 -0.00001 0.00003 0.00002 2.05540 + R116 2.68432 0.00002 -0.00002 0.00001 -0.00001 2.68431 + R117 2.70357 0.00007 0.00007 0.00006 0.00012 2.70370 + R118 2.68562 0.00007 0.00005 -0.00010 -0.00004 2.68557 + R119 2.05814 0.00000 -0.00001 0.00001 0.00000 2.05813 + R120 2.59882 -0.00001 -0.00003 0.00002 -0.00001 2.59881 + R121 2.05142 0.00007 0.00008 -0.00002 0.00006 2.05148 + R122 2.68415 0.00000 0.00000 -0.00003 -0.00003 2.68412 + R123 2.67811 0.00006 0.00000 0.00001 0.00001 2.67813 + R124 2.05660 -0.00001 -0.00005 -0.00001 -0.00005 2.05655 + R125 2.60332 0.00003 0.00003 -0.00003 0.00000 2.60332 + R126 2.05853 0.00000 0.00000 0.00001 0.00001 2.05854 + R127 2.05734 0.00000 -0.00001 0.00001 0.00000 2.05734 + R128 2.06962 0.00000 -0.00013 0.00002 -0.00011 2.06951 + R129 2.07256 -0.00007 -0.00010 -0.00001 -0.00011 2.07245 + R130 2.66055 -0.00009 -0.00012 -0.00005 -0.00017 2.66038 + R131 3.02356 -0.01192 0.00000 0.00000 0.00000 3.02356 + R132 1.85117 0.00022 0.00029 -0.00007 0.00022 1.85139 + R133 2.05934 0.00013 -0.00013 0.00022 0.00009 2.05943 + R134 2.84986 0.00342 0.00130 -0.00007 0.00123 2.85109 + R135 2.83730 -0.00002 -0.00018 0.00007 -0.00011 2.83719 + R136 2.86124 0.00323 0.00033 -0.00033 0.00001 2.86125 + R137 2.06800 0.00003 0.00007 0.00000 0.00007 2.06808 + R138 2.08041 0.00001 0.00024 -0.00008 0.00015 2.08056 + R139 2.06483 -0.00007 -0.00026 0.00002 -0.00024 2.06458 + R140 2.06606 -0.00007 -0.00014 -0.00002 -0.00016 2.06591 + R141 2.07108 -0.00308 0.00028 -0.00020 0.00008 2.07116 + R142 2.06417 0.00000 0.00004 0.00000 0.00004 2.06422 + R143 2.60038 -0.00008 0.00008 -0.00003 0.00005 2.60043 + R144 2.05101 0.00000 -0.00006 0.00006 0.00000 2.05101 + R145 2.05634 0.00001 -0.00001 0.00000 -0.00001 2.05633 + R146 2.67557 0.00004 -0.00001 0.00000 -0.00001 2.67556 + R147 2.60231 0.00003 0.00007 0.00001 0.00008 2.60239 + R148 2.05864 0.00000 0.00002 0.00000 0.00002 2.05866 + R149 2.05697 0.00000 0.00001 0.00000 0.00000 2.05697 + A1 2.09711 -0.00009 -0.00010 -0.00001 -0.00011 2.09699 + A2 2.08702 0.00005 0.00000 0.00005 0.00006 2.08708 + A3 2.09888 0.00004 0.00009 -0.00004 0.00006 2.09893 + A4 2.08635 -0.00019 0.00015 -0.00004 0.00011 2.08646 + A5 2.12325 0.00012 0.00005 0.00004 0.00009 2.12334 + A6 2.07349 0.00008 -0.00021 0.00000 -0.00020 2.07329 + A7 2.11254 0.00041 -0.00003 0.00008 0.00005 2.11259 + A8 2.06641 0.00064 -0.00072 -0.00006 -0.00079 2.06562 + A9 2.10414 -0.00105 0.00076 -0.00002 0.00074 2.10488 + A10 2.06857 -0.00018 -0.00017 -0.00008 -0.00024 2.06832 + A11 2.11137 -0.00018 0.00049 -0.00006 0.00044 2.11181 + A12 2.09913 0.00036 -0.00031 0.00013 -0.00017 2.09896 + A13 2.11107 0.00000 0.00018 0.00000 0.00018 2.11125 + A14 2.06662 -0.00003 0.00022 -0.00025 -0.00002 2.06660 + A15 2.10549 0.00003 -0.00040 0.00025 -0.00016 2.10534 + A16 2.09013 0.00005 -0.00007 0.00006 -0.00001 2.09012 + A17 2.09947 -0.00003 0.00017 -0.00013 0.00004 2.09951 + A18 2.09356 -0.00002 -0.00010 0.00007 -0.00004 2.09353 + A19 1.95674 -0.00100 0.00083 -0.00006 0.00075 1.95749 + A20 1.89108 0.00016 0.00009 -0.00002 0.00006 1.89114 + A21 1.85166 -0.00012 0.00025 -0.00014 0.00011 1.85177 + A22 1.97209 -0.00010 -0.00024 0.00008 -0.00017 1.97192 + A23 1.90296 -0.00006 -0.00033 -0.00004 -0.00037 1.90259 + A24 1.89384 -0.00002 0.00065 -0.00002 0.00063 1.89447 + A25 1.95042 0.00015 -0.00044 0.00014 -0.00030 1.95012 + A26 0.96608 0.00124 0.00034 -0.00020 0.00014 0.96622 + A27 1.98491 0.00129 -0.00020 0.00065 0.00045 1.98536 + A28 2.14263 -0.00068 0.00007 -0.00054 -0.00047 2.14217 + A29 2.15559 -0.00060 0.00012 -0.00010 0.00002 2.15561 + A30 2.05574 0.00043 0.00020 -0.00005 0.00017 2.05591 + A31 2.18158 -0.00145 -0.00062 -0.00084 -0.00144 2.18015 + A32 2.03918 0.00100 0.00050 0.00041 0.00094 2.04012 + A33 1.99737 0.00045 -0.00115 0.00072 -0.00043 1.99695 + A34 2.19414 -0.00022 0.00006 -0.00018 -0.00012 2.19403 + A35 1.97166 -0.00023 0.00010 0.00016 0.00027 1.97193 + A36 1.87883 -0.00066 -0.00099 -0.00023 -0.00121 1.87762 + A37 1.86650 0.00004 -0.00002 -0.00017 -0.00019 1.86631 + A38 1.93762 0.00079 0.00103 0.00017 0.00120 1.93882 + A39 1.90871 0.00021 0.00011 0.00020 0.00032 1.90903 + A40 1.94570 0.00004 -0.00003 0.00000 -0.00004 1.94567 + A41 1.92417 -0.00043 -0.00013 0.00002 -0.00011 1.92405 + A42 1.98410 -0.00002 0.00081 0.00013 0.00094 1.98503 + A43 1.89495 -0.00004 -0.00023 -0.00007 -0.00030 1.89465 + A44 1.88218 0.00008 0.00005 0.00003 0.00008 1.88227 + A45 1.89702 0.00007 -0.00078 0.00005 -0.00073 1.89629 + A46 1.94405 -0.00008 -0.00007 -0.00008 -0.00015 1.94389 + A47 1.85677 0.00000 0.00017 -0.00007 0.00011 1.85688 + A48 1.94123 0.00003 0.00008 -0.00002 0.00006 1.94129 + A49 1.90043 -0.00002 -0.00030 0.00003 -0.00027 1.90016 + A50 1.96915 0.00006 0.00038 0.00029 0.00067 1.96982 + A51 1.85279 0.00001 -0.00021 0.00001 -0.00020 1.85259 + A52 1.88661 -0.00007 -0.00015 -0.00013 -0.00028 1.88633 + A53 1.90991 -0.00001 0.00018 -0.00022 -0.00003 1.90988 + A54 1.92183 0.00017 -0.00029 -0.00006 -0.00035 1.92148 + A55 1.91277 -0.00006 -0.00020 -0.00002 -0.00022 1.91255 + A56 1.91837 -0.00004 0.00031 0.00000 0.00032 1.91868 + A57 1.93597 0.00002 0.00010 0.00007 0.00017 1.93614 + A58 1.91239 -0.00012 0.00013 -0.00002 0.00010 1.91249 + A59 1.86165 0.00003 -0.00004 0.00004 0.00000 1.86164 + A60 1.92230 -0.00013 -0.00037 -0.00007 -0.00044 1.92187 + A61 1.91305 0.00004 0.00017 -0.00009 0.00008 1.91313 + A62 1.91876 0.00003 0.00006 0.00013 0.00019 1.91895 + A63 1.93651 -0.00001 0.00004 0.00004 0.00008 1.93658 + A64 1.91068 0.00009 0.00001 0.00002 0.00003 1.91070 + A65 1.86167 -0.00002 0.00010 -0.00002 0.00009 1.86176 + A66 1.84460 -0.00023 0.00003 0.00000 0.00003 1.84463 + A67 1.88225 -0.00081 0.00008 0.00063 0.00071 1.88296 + A68 1.95119 0.00107 -0.00020 -0.00051 -0.00070 1.95049 + A69 1.92193 0.00063 -0.00030 0.00007 -0.00022 1.92171 + A70 1.86963 -0.00021 0.00045 0.00015 0.00060 1.87023 + A71 1.98902 -0.00042 -0.00007 -0.00033 -0.00040 1.98863 + A72 2.08013 -0.00090 0.00070 -0.00066 0.00004 2.08017 + A73 2.07427 0.00159 0.00010 0.00048 0.00059 2.07486 + A74 2.12861 -0.00069 -0.00083 0.00021 -0.00061 2.12800 + A75 1.89340 -0.00001 -0.00002 0.00010 0.00008 1.89348 + A76 1.96433 0.00001 0.00021 -0.00030 -0.00010 1.96423 + A77 1.87666 -0.00002 0.00024 0.00003 0.00027 1.87693 + A78 1.90592 -0.00003 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 23:18:44 2021, MaxMem= 4294967296 cpu: 1216.9 elap: 116.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 8.21D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.055909 -5.572555 -2.045922 + 2 6 0 -3.361920 -4.526913 -2.913418 + 3 6 0 -2.733469 -3.289489 -2.749867 + 4 6 0 -1.788782 -3.087540 -1.735371 + 5 6 0 -1.514226 -4.142751 -0.859169 + 6 6 0 -2.142240 -5.377296 -1.005133 + 7 1 0 -3.546411 -6.536228 -2.171730 + 8 1 0 -4.091581 -4.642507 -3.712045 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Rotational constants (GHZ): 0.0373484 0.0355209 0.0301426 + Leave Link 202 at Thu Oct 7 23:18:45 2021, MaxMem= 4294967296 cpu: 6.3 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13261.4355327093 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4031821251 Hartrees. + Nuclear repulsion after empirical dispersion term = 13261.0323505843 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 137 ( 99.28%) + GePol: Number of points = 7243 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.74% + GePol: Cavity surface area = 896.384 Ang**2 + GePol: Cavity volume = 1288.151 Ang**3 + Leave Link 301 at Thu Oct 7 23:18:46 2021, MaxMem= 4294967296 cpu: 9.1 elap: 1.6 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1213 1199 1200 1207 1213 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 23:19:32 2021, MaxMem= 4294967296 cpu: 573.5 elap: 45.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 23:19:33 2021, MaxMem= 4294967296 cpu: 12.9 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999996 0.001121 0.000204 -0.002629 Ang= 0.33 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10224402230 + Leave Link 401 at Thu Oct 7 23:20:20 2021, MaxMem= 4294967296 cpu: 643.4 elap: 47.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157383147. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-14 for 904. + Iteration 1 A*A^-1 deviation from orthogonality is 5.62D-15 for 3943 2695. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-14 for 904. + Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 7240 139. + E= -3705.21521380063 + DIIS: error= 4.38D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21521380063 IErMin= 1 ErrMin= 4.38D-04 + ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.10D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=2.82D-03 OVMax= 5.00D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.49D-05 CP: 1.00D+00 + E= -3705.21561092511 Delta-E= -0.000397124477 Rises=F Damp=F + DIIS: error= 6.88D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21561092511 IErMin= 2 ErrMin= 6.88D-05 + ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 2.10D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.677D-01 0.107D+01 + Coeff: -0.677D-01 0.107D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.13D-06 MaxDP=3.13D-04 DE=-3.97D-04 OVMax= 5.52D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.88D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21561389332 Delta-E= -0.000002968212 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21561389332 IErMin= 3 ErrMin= 2.70D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 2.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-01 0.585D+00 0.458D+00 + Coeff: -0.426D-01 0.585D+00 0.458D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.20D-06 MaxDP=2.61D-04 DE=-2.97D-06 OVMax= 4.71D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.39D-06 CP: 1.00D+00 1.07D+00 5.73D-01 + E= -3705.21561629288 Delta-E= -0.000002399567 Rises=F Damp=F + DIIS: error= 9.48D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21561629288 IErMin= 4 ErrMin= 9.48D-06 + ErrMax= 9.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.63D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-01 0.143D+00 0.257D+00 0.612D+00 + Coeff: -0.113D-01 0.143D+00 0.257D+00 0.612D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=6.49D-07 MaxDP=6.98D-05 DE=-2.40D-06 OVMax= 1.56D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.82D-07 CP: 1.00D+00 1.08D+00 6.39D-01 7.58D-01 + E= -3705.21561654382 Delta-E= -0.000000250933 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21561654382 IErMin= 5 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-02 0.150D-01 0.939D-01 0.339D+00 0.554D+00 + Coeff: -0.181D-02 0.150D-01 0.939D-01 0.339D+00 0.554D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.25D-07 MaxDP=3.17D-05 DE=-2.51D-07 OVMax= 5.65D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.49D-07 CP: 1.00D+00 1.08D+00 6.51D-01 8.11D-01 7.00D-01 + E= -3705.21561657225 Delta-E= -0.000000028434 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21561657225 IErMin= 6 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 3.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-03-0.125D-01 0.244D-01 0.135D+00 0.359D+00 0.494D+00 + Coeff: 0.466D-03-0.125D-01 0.244D-01 0.135D+00 0.359D+00 0.494D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.23D-08 MaxDP=1.48D-05 DE=-2.84D-08 OVMax= 2.41D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.03D-08 CP: 1.00D+00 1.08D+00 6.55D-01 8.20D-01 7.20D-01 + CP: 5.42D-01 + E= -3705.21561657732 Delta-E= -0.000000005068 Rises=F Damp=F + DIIS: error= 3.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21561657732 IErMin= 7 ErrMin= 3.97D-07 + ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 6.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D-03-0.879D-02 0.691D-02 0.523D-01 0.167D+00 0.290D+00 + Coeff-Com: 0.492D+00 + Coeff: 0.417D-03-0.879D-02 0.691D-02 0.523D-01 0.167D+00 0.290D+00 + Coeff: 0.492D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.36D-08 MaxDP=4.11D-06 DE=-5.07D-09 OVMax= 6.10D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.70D-08 CP: 1.00D+00 1.08D+00 6.56D-01 8.20D-01 7.24D-01 + CP: 5.58D-01 6.14D-01 + E= -3705.21561657785 Delta-E= -0.000000000531 Rises=F Damp=F + DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21561657785 IErMin= 8 ErrMin= 1.39D-07 + ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 5.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-03-0.299D-02 0.681D-03 0.104D-01 0.423D-01 0.894D-01 + Coeff-Com: 0.275D+00 0.585D+00 + Coeff: 0.158D-03-0.299D-02 0.681D-03 0.104D-01 0.423D-01 0.894D-01 + Coeff: 0.275D+00 0.585D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.63D-09 MaxDP=1.17D-06 DE=-5.31D-10 OVMax= 1.54D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.10D-09 CP: 1.00D+00 1.08D+00 6.55D-01 8.21D-01 7.26D-01 + CP: 5.68D-01 6.73D-01 7.10D-01 + E= -3705.21561657779 Delta-E= 0.000000000065 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -3705.21561657785 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-12 BMatP= 5.04D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-04-0.643D-03-0.414D-03-0.291D-03 0.421D-02 0.168D-01 + Coeff-Com: 0.101D+00 0.338D+00 0.541D+00 + Coeff: 0.408D-04-0.643D-03-0.414D-03-0.291D-03 0.421D-02 0.168D-01 + Coeff: 0.101D+00 0.338D+00 0.541D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.08D-09 MaxDP=2.99D-07 DE= 6.55D-11 OVMax= 6.15D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21561658 A.U. after 9 cycles + NFock= 9 Conv=0.31D-08 -V/T= 2.0042 + KE= 3.689843512349D+03 PE=-3.518330582877D+04 EE= 1.452721434926D+04 + Leave Link 502 at Thu Oct 7 23:39:37 2021, MaxMem= 4294967296 cpu: 17662.3 elap: 1156.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Thu Oct 7 23:40:04 2021, MaxMem= 4294967296 cpu: 414.9 elap: 27.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 23:40:04 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 23:44:02 2021, MaxMem= 4294967296 cpu: 3796.0 elap: 237.9 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.50892142D+00 2.85692086D-02-1.53416348D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000008073 -0.000002937 -0.000014614 + 2 6 -0.000014630 -0.000007669 0.000040100 + 3 6 -0.000000012 -0.000072951 -0.000009176 + 4 6 -0.000133941 -0.000028339 -0.000180716 + 5 6 0.000068927 -0.000016149 0.000005781 + 6 6 -0.000024410 0.000026544 0.000044878 + 7 1 -0.000007973 -0.000001764 -0.000003196 + 8 1 0.000000551 0.000015225 -0.000000933 + 9 1 0.000056960 0.000046275 0.000043435 + 10 1 0.000013854 0.000003537 0.000005086 + 11 8 0.000049771 0.000016566 0.000023418 + 12 6 -0.000082262 0.000045848 -0.000058137 + 13 1 0.000078654 0.000019572 -0.000017410 + 14 1 0.000031420 0.000002025 -0.000000756 + 15 17 0.025865215 -0.004116625 0.005845131 + 16 6 -0.000737558 -0.000274613 0.000055830 + 17 7 0.001121678 0.000075823 0.000663007 + 18 1 -0.000399005 -0.000046816 0.000023608 + 19 7 0.000424177 0.000402685 -0.000047249 + 20 1 -0.000095492 -0.000102310 -0.000105550 + 21 6 -0.000083313 -0.000135405 -0.000078917 + 22 6 0.000049313 -0.000040198 0.000031290 + 23 1 0.000013907 -0.000037233 -0.000040686 + 24 6 0.000012994 0.000051782 0.000038163 + 25 6 -0.000032162 0.000022576 -0.000006504 + 26 1 -0.000001687 0.000033856 -0.000018522 + 27 1 -0.000010787 -0.000008886 0.000009062 + 28 6 -0.000017361 0.000004621 -0.000007751 + 29 1 0.000021905 0.000012360 -0.000009372 + 30 1 0.000022120 0.000024985 -0.000087134 + 31 1 0.000015661 -0.000002638 0.000009908 + 32 1 -0.000003124 -0.000006225 0.000002598 + 33 1 -0.000007302 -0.000011183 -0.000007408 + 34 1 -0.000003917 0.000003820 0.000006212 + 35 6 -0.000240483 0.000015520 -0.000416190 + 36 1 -0.000043490 -0.000021643 0.000041231 + 37 6 -0.000106942 0.000169036 -0.000262577 + 38 6 0.000055759 -0.000051090 0.000033256 + 39 6 0.000025267 -0.000006843 -0.000042123 + 40 1 -0.000001419 0.000018265 -0.000006766 + 41 1 0.000008525 -0.000000463 -0.000013585 + 42 1 -0.000016567 0.000013781 0.000009539 + 43 6 0.000027650 -0.000042900 -0.000012316 + 44 1 0.000062172 0.000013108 -0.000098932 + 45 1 0.000015155 -0.000018571 -0.000013286 + 46 1 -0.000004291 -0.000017807 -0.000032079 + 47 6 -0.000011443 0.000022793 -0.000001727 + 48 1 0.000003747 0.000003495 0.000002245 + 49 1 -0.000008676 -0.000021301 -0.000005370 + 50 1 0.000011009 0.000004938 -0.000004709 + 51 8 -0.000379997 -0.000023761 0.000598039 + 52 6 0.000072406 -0.000098723 0.000042889 + 53 6 -0.000184259 0.000024311 -0.000103131 + 54 6 -0.000032352 -0.000016572 -0.000035571 + 55 6 0.000025401 -0.000012771 0.000003630 + 56 1 0.000031633 -0.000011929 -0.000009555 + 57 1 0.000029999 -0.000005174 0.000008581 + 58 1 0.000028855 0.000013154 0.000015005 + 59 1 0.000017981 -0.000003957 -0.000004998 + 60 1 -0.000007804 -0.000000752 0.000020347 + 61 1 0.000006598 0.000002389 -0.000021125 + 62 7 0.000424494 -0.000004285 -0.000097647 + 63 6 -0.000052285 0.000037980 -0.000038200 + 64 1 -0.000004557 -0.000009053 0.000018894 + 65 1 -0.000003583 -0.000008658 -0.000003932 + 66 1 -0.000010465 0.000005943 -0.000003182 + 67 6 -0.000050450 0.000071249 -0.000014137 + 68 6 0.000030950 0.000005603 0.000042861 + 69 6 0.000062262 -0.000036346 -0.000046446 + 70 6 -0.000028577 0.000051870 -0.000022999 + 71 1 0.000024532 0.000007706 -0.000014364 + 72 6 -0.000018980 -0.000035001 -0.000011270 + 73 1 -0.000068331 -0.000011916 -0.000000093 + 74 6 0.000044104 0.000055180 0.000024079 + 75 1 0.000029005 -0.000006418 -0.000014519 + 76 7 -0.000064017 0.000119029 -0.000050043 + 77 6 -0.000206059 -0.000061450 0.000025603 + 78 6 0.000098690 -0.000075825 0.000098347 + 79 6 0.000125440 -0.000015171 0.000098875 + 80 6 -0.000104689 0.000100315 -0.000046077 + 81 1 -0.000011417 -0.000034410 -0.000003206 + 82 6 0.000015731 -0.000027392 -0.000018676 + 83 1 -0.000005681 -0.000014938 0.000013469 + 84 1 -0.000029938 0.000004998 0.000074915 + 85 1 0.000010471 0.000026210 0.000003167 + 86 6 0.000422009 -0.000233474 -0.000064605 + 87 8 -0.000135716 0.000152615 0.000011966 + 88 6 0.000056330 -0.000074976 0.000020799 + 89 1 -0.000016908 0.000001552 0.000032890 + 90 1 -0.000007875 0.000023781 -0.000029007 + 91 6 0.000012707 0.000007254 0.000006633 + 92 1 0.000007502 -0.000000998 0.000003351 + 93 1 0.000008464 0.000015802 0.000008768 + 94 1 -0.000011977 -0.000005367 0.000000154 + 95 8 -0.000186523 0.000083179 0.000044572 + 96 6 -0.000037956 0.000020168 0.000012062 + 97 6 0.000007465 -0.000068229 -0.000015654 + 98 6 -0.000045071 -0.000025806 -0.000134782 + 99 6 0.000005516 0.000090610 -0.000110476 + 100 1 -0.000040027 -0.000023435 0.000041265 + 101 6 0.000060288 -0.000079949 0.000030458 + 102 1 0.000022719 0.000011038 0.000025088 + 103 6 -0.000041307 -0.000072596 -0.000131256 + 104 6 -0.000042170 0.000036882 0.000090855 + 105 1 -0.000018415 0.000019046 -0.000007709 + 106 6 -0.000014278 -0.000012607 -0.000033314 + 107 1 -0.000040527 -0.000032969 -0.000078238 + 108 6 0.000018506 -0.000003584 0.000002474 + 109 6 -0.000013963 -0.000002594 0.000002680 + 110 1 0.000007180 0.000006129 -0.000002951 + 111 1 -0.000008166 -0.000010491 -0.000003768 + 112 1 0.000004707 0.000003052 0.000003138 + 113 6 -0.000010402 -0.000006815 -0.000039817 + 114 1 0.000042361 0.000017101 0.000015904 + 115 16 -0.000017975 0.000000258 0.000027825 + 116 6 0.004195882 0.010297281 0.005999272 + 117 1 0.000061766 0.000067157 0.000059007 + 118 8 -0.000241905 -0.000034998 -0.000024276 + 119 6 -0.003887447 -0.010266216 -0.006108302 + 120 1 -0.000012911 0.000041575 -0.000150806 + 121 6 0.002919042 0.014717626 0.002410659 + 122 6 0.000021700 -0.000150872 -0.000073192 + 123 1 -0.000005445 0.000029403 -0.000003945 + 124 1 -0.000005988 0.000008813 0.000075926 + 125 1 -0.000004213 0.000010053 -0.000042378 + 126 6 0.000622417 0.000544959 -0.000264724 + 127 1 -0.000068371 0.000117060 0.000027023 + 128 1 -0.029391195 -0.011126158 -0.007753971 + 129 1 -0.000244019 -0.000325575 0.000002021 + 130 1 0.000351836 0.000252483 0.000094573 + 131 6 -0.000041928 -0.000055512 0.000065864 + 132 6 -0.000045607 0.000079425 0.000066483 + 133 1 0.000007550 -0.000002494 0.000043971 + 134 1 -0.000014578 0.000013158 -0.000004424 + 135 6 -0.000018370 -0.000053031 -0.000024723 + 136 6 0.000034314 0.000003879 0.000010824 + 137 1 -0.000005051 0.000007380 0.000000772 + 138 1 -0.000005302 0.000002114 0.000005419 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029391195 RMS 0.002368459 + Leave Link 716 at Thu Oct 7 23:44:02 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022647729 RMS 0.001113065 + Search for a local minimum. + Step number 54 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .20579D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 + DE= -1.74D-05 DEPred=-1.50D-05 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 4.7475D-01 2.0038D-01 + Trust test= 1.16D+00 RLast= 6.68D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 + ITU= -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 + ITU= 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00187 0.00218 0.00258 0.00273 0.00274 + Eigenvalues --- 0.00319 0.00324 0.00384 0.00462 0.00504 + Eigenvalues --- 0.00511 0.00552 0.00607 0.00674 0.00690 + Eigenvalues --- 0.00840 0.00871 0.00880 0.00989 0.01091 + Eigenvalues --- 0.01186 0.01254 0.01351 0.01391 0.01413 + Eigenvalues --- 0.01433 0.01483 0.01508 0.01563 0.01688 + Eigenvalues --- 0.01711 0.01780 0.01782 0.01787 0.01794 + Eigenvalues --- 0.01812 0.01829 0.01844 0.01852 0.01859 + Eigenvalues --- 0.01926 0.01963 0.01974 0.02000 0.02006 + Eigenvalues --- 0.02011 0.02015 0.02030 0.02053 0.02070 + Eigenvalues --- 0.02086 0.02088 0.02105 0.02115 0.02121 + Eigenvalues --- 0.02125 0.02133 0.02137 0.02147 0.02150 + Eigenvalues --- 0.02155 0.02158 0.02166 0.02171 0.02175 + Eigenvalues --- 0.02178 0.02183 0.02190 0.02220 0.02244 + Eigenvalues --- 0.02247 0.02260 0.02283 0.02352 0.02503 + Eigenvalues --- 0.02661 0.02747 0.02859 0.02929 0.03108 + Eigenvalues --- 0.03190 0.03282 0.03565 0.03606 0.03666 + Eigenvalues --- 0.03900 0.04025 0.04082 0.04163 0.04246 + Eigenvalues --- 0.04252 0.04468 0.04571 0.04658 0.04729 + Eigenvalues --- 0.04788 0.04810 0.04874 0.04935 0.05011 + Eigenvalues --- 0.05062 0.05099 0.05142 0.05179 0.05232 + Eigenvalues --- 0.05304 0.05310 0.05346 0.05356 0.05414 + Eigenvalues --- 0.05436 0.05461 0.05487 0.05541 0.05568 + Eigenvalues --- 0.05579 0.05614 0.05662 0.05681 0.05699 + Eigenvalues --- 0.05749 0.05784 0.05797 0.05807 0.05885 + Eigenvalues --- 0.05943 0.06085 0.06206 0.06301 0.06436 + Eigenvalues --- 0.06532 0.06829 0.06880 0.06990 0.06999 + Eigenvalues --- 0.07105 0.07194 0.07358 0.07545 0.07605 + Eigenvalues --- 0.07899 0.07957 0.07963 0.08061 0.08303 + Eigenvalues --- 0.08401 0.08491 0.08617 0.08822 0.09178 + Eigenvalues --- 0.09406 0.09479 0.09935 0.10206 0.10822 + Eigenvalues --- 0.11090 0.11242 0.11478 0.11757 0.12011 + Eigenvalues --- 0.12070 0.12478 0.13414 0.13627 0.13838 + Eigenvalues --- 0.14481 0.14971 0.15313 0.15529 0.15734 + Eigenvalues --- 0.15911 0.15924 0.15957 0.15981 0.15983 + Eigenvalues --- 0.15985 0.15988 0.15992 0.15993 0.15996 + Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16003 0.16005 0.16006 0.16009 + Eigenvalues --- 0.16014 0.16025 0.16027 0.16034 0.16040 + Eigenvalues --- 0.16062 0.16075 0.16078 0.16109 0.16168 + Eigenvalues --- 0.16412 0.16719 0.17348 0.18335 0.18670 + Eigenvalues --- 0.19118 0.19719 0.20053 0.20341 0.20664 + Eigenvalues --- 0.21275 0.21678 0.21955 0.21999 0.22003 + Eigenvalues --- 0.22010 0.22283 0.22361 0.22524 0.22659 + Eigenvalues --- 0.22706 0.22896 0.23371 0.23497 0.23558 + Eigenvalues --- 0.23722 0.23900 0.24177 0.24360 0.24411 + Eigenvalues --- 0.24650 0.24717 0.24772 0.24807 0.24914 + Eigenvalues --- 0.25004 0.25030 0.25231 0.25504 0.25674 + Eigenvalues --- 0.26039 0.26450 0.26565 0.27106 0.27432 + Eigenvalues --- 0.27824 0.28508 0.28586 0.28666 0.28708 + Eigenvalues --- 0.28833 0.29056 0.29158 0.29333 0.29374 + Eigenvalues --- 0.29457 0.29701 0.30031 0.30410 0.31125 + Eigenvalues --- 0.31557 0.31734 0.32338 0.32872 0.33148 + Eigenvalues --- 0.33521 0.33529 0.33598 0.33670 0.33694 + Eigenvalues --- 0.33772 0.33871 0.33876 0.33886 0.33898 + Eigenvalues --- 0.33909 0.33916 0.33926 0.33932 0.33942 + Eigenvalues --- 0.33950 0.33958 0.34008 0.34011 0.34013 + Eigenvalues --- 0.34023 0.34054 0.34069 0.34091 0.34107 + Eigenvalues --- 0.34118 0.34126 0.34132 0.34146 0.34161 + Eigenvalues --- 0.34181 0.34207 0.34210 0.34238 0.34269 + Eigenvalues --- 0.34300 0.34327 0.34346 0.34353 0.34413 + Eigenvalues --- 0.34518 0.34564 0.34620 0.34660 0.34746 + Eigenvalues --- 0.34859 0.34879 0.34888 0.34900 0.34921 + Eigenvalues --- 0.34934 0.34982 0.34989 0.34991 0.35008 + Eigenvalues --- 0.35015 0.35023 0.35054 0.35075 0.35101 + Eigenvalues --- 0.35119 0.35162 0.35283 0.35334 0.35511 + Eigenvalues --- 0.35559 0.35590 0.35641 0.35848 0.36165 + Eigenvalues --- 0.36488 0.36616 0.36722 0.36825 0.37173 + Eigenvalues --- 0.37524 0.38690 0.39115 0.39323 0.39388 + Eigenvalues --- 0.39873 0.39946 0.40274 0.40476 0.40752 + Eigenvalues --- 0.40914 0.41084 0.41850 0.41927 0.42009 + Eigenvalues --- 0.42168 0.42551 0.42741 0.42795 0.43061 + Eigenvalues --- 0.43262 0.44006 0.44226 0.44755 0.45595 + Eigenvalues --- 0.46221 0.46612 0.46897 0.47047 0.47698 + Eigenvalues --- 0.47845 0.47916 0.48345 0.48506 0.49027 + Eigenvalues --- 0.49086 0.49152 0.49668 0.50119 0.53457 + Eigenvalues --- 0.54400 0.55297 0.56290 0.57046 0.60196 + Eigenvalues --- 0.68593 0.76180 0.92931 0.95448 1.07094 + Eigenvalues --- 1.80479 2.80229 4.54056 7.14714 19.85930 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 + RFO step: Lambda=-2.84249829D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.74D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1982661924D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 6.40D-07 Info= 0 Equed=N FErr= 3.60D-11 BErr= 8.32D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.72198 -0.52859 -0.06454 -0.75726 -0.27339 + RFO-DIIS coefs: 1.91480 -0.68829 -0.91089 0.62222 -0.03605 + Iteration 1 RMS(Cart)= 0.00476302 RMS(Int)= 0.00000968 + Iteration 2 RMS(Cart)= 0.00009941 RMS(Int)= 0.00000284 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000284 + Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000028 + ITry= 1 IFail=0 DXMaxC= 4.09D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63178 0.00001 -0.00026 0.00006 -0.00021 2.63158 + R2 2.64302 0.00002 0.00021 -0.00006 0.00015 2.64317 + R3 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 + R4 2.64083 -0.00006 0.00025 -0.00005 0.00021 2.64104 + R5 2.05587 0.00000 0.00001 -0.00001 0.00001 2.05588 + R6 2.64725 -0.00052 -0.00012 0.00006 -0.00006 2.64719 + R7 2.59180 -0.00073 0.00000 0.00006 0.00006 2.59186 + R8 2.64331 -0.00006 0.00016 -0.00007 0.00009 2.64339 + R9 2.86259 0.00022 -0.00008 0.00006 -0.00002 2.86257 + R10 2.63195 0.00005 -0.00016 0.00002 -0.00014 2.63181 + R11 2.05128 -0.00007 0.00006 -0.00002 0.00004 2.05132 + R12 2.05685 -0.00001 -0.00004 0.00001 -0.00002 2.05682 + R13 2.71660 -0.00031 -0.00044 0.00025 -0.00019 2.71641 + R14 2.07243 0.00006 0.00016 0.00000 0.00016 2.07259 + R15 2.06543 0.00001 0.00005 -0.00003 0.00002 2.06544 + R16 2.87355 0.00040 -0.00013 -0.00001 -0.00014 2.87341 + R17 5.43592 -0.00526 0.00207 -0.00085 0.00121 5.43713 + R18 3.96843 -0.00693 -0.00001 0.00000 -0.00001 3.96842 + R19 5.01343 0.00414 0.00017 0.00013 0.00033 5.01376 + R20 3.96843 0.02265 0.00000 0.00000 0.00000 3.96842 + R21 2.56025 0.00062 0.00005 0.00052 0.00057 2.56082 + R22 2.56893 -0.00040 -0.00004 -0.00031 -0.00035 2.56858 + R23 3.20906 -0.00002 -0.00017 -0.00001 -0.00017 3.20889 + R24 1.91927 0.00004 0.00000 0.00006 0.00005 1.91932 + R25 2.74100 0.00005 -0.00003 0.00011 0.00008 2.74108 + R26 1.92326 -0.00008 -0.00006 -0.00008 -0.00014 1.92312 + R27 2.76427 0.00004 0.00046 -0.00004 0.00042 2.76469 + R28 2.91071 0.00000 -0.00004 0.00016 0.00011 2.91082 + R29 2.06068 0.00001 0.00010 -0.00003 0.00007 2.06075 + R30 2.91910 0.00015 0.00011 0.00002 0.00013 2.91924 + R31 2.88363 0.00004 -0.00004 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0.00001 0.00027 -0.00013 0.00014 0.00060 + D346 -3.12905 0.00001 0.00080 -0.00033 0.00047 -3.12858 + D347 3.13343 0.00003 0.00073 -0.00035 0.00038 3.13381 + D348 0.00392 0.00003 0.00126 -0.00055 0.00071 0.00463 + D349 -0.01318 -0.00003 0.00001 -0.00004 -0.00004 -0.01322 + D350 3.13211 0.00000 0.00020 0.00003 0.00023 3.13234 + D351 3.12656 -0.00010 0.00045 -0.00032 0.00013 3.12669 + D352 -0.01133 -0.00006 0.00065 -0.00025 0.00039 -0.01094 + D353 0.01397 0.00003 0.00054 -0.00036 0.00017 0.01414 + D354 -3.13411 0.00000 0.00053 -0.00009 0.00043 -3.13368 + D355 -3.13969 0.00003 0.00001 -0.00016 -0.00016 -3.13984 + D356 -0.00459 0.00000 0.00000 0.00011 0.00010 -0.00448 + D357 -0.00732 -0.00002 -0.00067 0.00045 -0.00022 -0.00754 + D358 3.14079 0.00001 -0.00066 0.00018 -0.00048 3.14031 + D359 3.13052 -0.00006 -0.00086 0.00038 -0.00049 3.13003 + D360 -0.00456 -0.00002 -0.00086 0.00011 -0.00075 -0.00531 + D361 -1.24892 -0.00005 -0.00667 -0.00006 -0.00673 -1.25565 + D362 3.02280 0.00033 -0.00651 -0.00018 -0.00669 3.01612 + D363 0.98237 0.00081 -0.00697 0.00026 -0.00671 0.97566 + D364 0.07664 -0.00007 0.00230 0.00020 0.00250 0.07914 + D365 -2.71311 0.00053 0.00808 -0.00024 0.00784 -2.70527 + D366 2.07989 -0.00006 0.00422 -0.00010 0.00412 2.08401 + D367 -2.18449 -0.00075 0.00430 -0.00009 0.00421 -2.18027 + D368 2.12133 0.00019 0.00161 0.00022 0.00184 2.12317 + D369 -0.66842 0.00079 0.00740 -0.00022 0.00718 -0.66125 + D370 -2.15860 0.00020 0.00353 -0.00008 0.00346 -2.15514 + D371 -0.13980 -0.00049 0.00362 -0.00007 0.00355 -0.13625 + D372 -2.16326 0.00002 0.00213 -0.00004 0.00209 -2.16116 + D373 1.33017 0.00062 0.00792 -0.00048 0.00744 1.33761 + D374 -0.16000 0.00003 0.00405 -0.00033 0.00372 -0.15629 + D375 1.85880 -0.00066 0.00414 -0.00032 0.00381 1.86261 + D376 -0.72828 -0.00047 -0.00153 0.00011 -0.00143 -0.72970 + D377 3.06899 0.00139 -0.00113 -0.00017 -0.00130 3.06769 + D378 1.49077 0.00080 -0.00258 0.00000 -0.00259 1.48819 + D379 -0.99515 0.00266 -0.00218 -0.00028 -0.00246 -0.99761 + D380 -2.83022 -0.00009 -0.00210 -0.00005 -0.00216 -2.83238 + D381 0.96705 0.00178 -0.00170 -0.00034 -0.00203 0.96502 + D382 1.04431 0.00148 -0.00338 -0.00030 -0.00367 1.04064 + D383 3.09804 0.00150 -0.00529 0.00032 -0.00497 3.09308 + D384 -1.12154 0.00152 -0.00442 0.00025 -0.00416 -1.12570 + D385 3.06824 0.00012 -0.00287 -0.00062 -0.00349 3.06475 + D386 -1.16122 0.00014 -0.00478 0.00000 -0.00479 -1.16600 + D387 0.90239 0.00016 -0.00391 -0.00007 -0.00399 0.89840 + D388 -0.71430 -0.00168 -0.00319 -0.00058 -0.00377 -0.71807 + D389 1.33942 -0.00166 -0.00510 0.00004 -0.00506 1.33436 + D390 -2.88016 -0.00164 -0.00423 -0.00003 -0.00426 -2.88442 + D391 1.99388 -0.00113 0.00217 0.00124 0.00340 1.99727 + D392 -2.20169 -0.00258 0.00184 0.00093 0.00277 -2.19892 + D393 -0.17707 -0.00094 0.00201 0.00205 0.00405 -0.17302 + D394 -0.51135 0.00013 0.00241 0.00102 0.00341 -0.50793 + D395 1.57628 -0.00132 0.00208 0.00071 0.00279 1.57907 + D396 -2.68230 0.00032 0.00225 0.00182 0.00407 -2.67822 + D397 3.13259 -0.00001 -0.00007 -0.00001 -0.00007 3.13251 + D398 -0.00971 -0.00002 0.00005 0.00000 0.00004 -0.00967 + D399 -0.01795 0.00002 0.00003 0.00021 0.00024 -0.01771 + D400 3.12294 0.00001 0.00014 0.00021 0.00036 3.12330 + D401 -0.01590 0.00003 -0.00017 0.00005 -0.00012 -0.01602 + D402 3.13570 0.00000 -0.00034 0.00008 -0.00025 3.13544 + D403 3.12499 0.00002 -0.00006 0.00005 0.00000 3.12498 + D404 -0.00660 -0.00001 -0.00022 0.00009 -0.00014 -0.00674 + D405 0.01783 0.00000 0.00002 0.00000 0.00002 0.01784 + D406 -3.13381 0.00003 0.00019 -0.00004 0.00015 -3.13366 + D407 -3.12436 -0.00004 -0.00019 0.00018 -0.00001 -3.12438 + D408 0.00718 -0.00002 -0.00002 0.00014 0.00012 0.00730 + Item Value Threshold Converged? + Maximum Force 0.001507 0.000450 NO + RMS Force 0.000206 0.000300 YES + Maximum Displacement 0.040949 0.001800 NO + RMS Displacement 0.004780 0.001200 NO + Predicted change in Energy=-1.274797D-05 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 23:44:51 2021, MaxMem= 4294967296 cpu: 651.5 elap: 48.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 4.11D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.039553 -5.583767 -2.048013 + 2 6 0 -3.349761 -4.537966 -2.913649 + 3 6 0 -2.726877 -3.297954 -2.747491 + 4 6 0 -1.783051 -3.093705 -1.732695 + 5 6 0 -1.504891 -4.149173 -0.857868 + 6 6 0 -2.127396 -5.386132 -1.006239 + 7 1 0 -3.525551 -6.549456 -2.175830 + 8 1 0 -4.078664 -4.655066 -3.712754 + 9 1 0 -0.791734 -3.981299 -0.056893 + 10 1 0 -1.897920 -6.196200 -0.316461 + 11 8 0 -3.075763 -2.276204 -3.593345 + 12 6 0 -3.079830 -1.000435 -2.931006 + 13 1 0 -3.773414 -1.053818 -2.083072 + 14 1 0 -3.463628 -0.281803 -3.659623 + 15 17 0 -1.489899 1.930839 -3.767580 + 16 6 0 -1.081098 3.123393 0.272695 + 17 7 0 -2.215887 2.536266 -0.178868 + 18 1 0 -2.213799 2.167472 -1.125205 + 19 7 0 -0.052259 3.084179 -0.614697 + 20 1 0 -0.286268 2.666517 -1.512725 + 21 6 0 1.036512 4.057414 -0.702938 + 22 6 0 0.805976 4.897098 -1.973542 + 23 1 0 0.959512 4.699937 0.174801 + 24 6 0 3.560111 4.283174 -1.166900 + 25 6 0 1.962485 5.834019 -2.309997 + 26 1 0 0.649542 4.212537 -2.822184 + 27 1 0 -0.132966 5.450890 -1.845119 + 28 6 0 3.256954 5.036853 -2.458865 + 29 1 0 4.469383 3.677046 -1.264496 + 30 1 0 3.762396 5.010224 -0.371525 + 31 1 0 1.732984 6.385282 -3.231133 + 32 1 0 2.081188 6.585123 -1.513753 + 33 1 0 4.098399 5.696877 -2.706518 + 34 1 0 3.156489 4.325907 -3.294145 + 35 6 0 -3.379441 2.247352 0.637629 + 36 1 0 -3.326678 2.936983 1.479804 + 37 6 0 -3.262020 0.799814 1.133026 + 38 6 0 -4.707411 2.549213 -0.122447 + 39 6 0 -5.885476 2.260589 0.820486 + 40 1 0 -5.921828 1.204466 1.116756 + 41 1 0 -5.828541 2.872399 1.729829 + 42 1 0 -6.832042 2.497222 0.318520 + 43 6 0 -4.861283 1.705619 -1.395317 + 44 1 0 -4.047468 1.879581 -2.110977 + 45 1 0 -4.891919 0.636555 -1.165688 + 46 1 0 -5.795995 1.976559 -1.903445 + 47 6 0 -4.702628 4.041736 -0.489012 + 48 1 0 -4.594609 4.669125 0.405277 + 49 1 0 -3.878746 4.282690 -1.170890 + 50 1 0 -5.644272 4.310601 -0.984786 + 51 8 0 -2.979112 -0.096710 0.320930 + 52 6 0 -3.338500 -0.853661 2.961447 + 53 6 0 -3.668066 1.537456 3.509584 + 54 6 0 -3.677416 -0.655682 4.464858 + 55 6 0 -3.282815 0.784287 4.780430 + 56 1 0 -4.724017 1.837029 3.532130 + 57 1 0 -3.049674 2.423895 3.341624 + 58 1 0 -4.759257 -0.786258 4.603737 + 59 1 0 -3.166172 -1.399270 5.083684 + 60 1 0 -3.796498 1.183231 5.661628 + 61 1 0 -2.204421 0.864865 4.959081 + 62 7 0 -3.449811 0.542359 2.438842 + 63 6 0 -4.375457 -1.770072 2.302510 + 64 1 0 -4.110418 -2.004593 1.269419 + 65 1 0 -4.469545 -2.702012 2.871369 + 66 1 0 -5.352491 -1.272752 2.315933 + 67 6 0 -1.898900 -1.352061 2.807449 + 68 6 0 -1.623433 -2.693771 2.650556 + 69 6 0 -0.809471 -0.439867 2.901448 + 70 6 0 -0.291652 -3.181126 2.612261 + 71 1 0 -2.427657 -3.417459 2.547785 + 72 6 0 0.491667 -0.879887 2.894475 + 73 1 0 -0.999089 0.628431 2.961607 + 74 6 0 0.791915 -2.261259 2.764606 + 75 1 0 1.307364 -0.161943 2.970942 + 76 7 0 2.772833 2.694556 0.533258 + 77 6 0 3.245320 1.396293 0.599234 + 78 6 0 2.942980 3.315468 1.779238 + 79 6 0 3.705859 1.182614 1.899590 + 80 6 0 3.493953 2.387867 2.628778 + 81 1 0 3.756800 2.554886 3.666466 + 82 6 0 2.585814 4.727274 2.110674 + 83 1 0 2.958571 4.943407 3.117589 + 84 1 0 3.036827 5.458494 1.429723 + 85 1 0 1.500606 4.881854 2.115758 + 86 6 0 4.422023 0.027149 2.442550 + 87 8 0 4.851820 -0.821138 1.483665 + 88 6 0 5.580686 -1.998546 1.889818 + 89 1 0 6.592708 -1.693747 2.186357 + 90 1 0 5.098216 -2.439275 2.768976 + 91 6 0 5.589400 -2.938492 0.705673 + 92 1 0 6.153860 -3.846213 0.952973 + 93 1 0 4.568067 -3.222278 0.428004 + 94 1 0 6.057061 -2.463093 -0.164967 + 95 8 0 4.636580 -0.154037 3.631121 + 96 6 0 3.221250 0.414832 -0.501573 + 97 6 0 2.531153 -0.767007 -0.315346 + 98 6 0 4.007710 0.575555 -1.676549 + 99 6 0 2.628542 -1.833328 -1.238329 + 100 1 0 1.909909 -0.901863 0.562797 + 101 6 0 4.091842 -0.428435 -2.612312 + 102 1 0 4.575908 1.492035 -1.818993 + 103 6 0 1.973643 -3.073438 -1.012509 + 104 6 0 3.415186 -1.663430 -2.421377 + 105 1 0 4.700395 -0.293179 -3.505372 + 106 6 0 2.071068 -4.093229 -1.929998 + 107 1 0 1.390706 -3.191025 -0.104239 + 108 6 0 3.489302 -2.733073 -3.352933 + 109 6 0 2.828925 -3.918402 -3.114741 + 110 1 0 1.555208 -5.034860 -1.752455 + 111 1 0 4.080468 -2.603035 -4.258617 + 112 1 0 2.892290 -4.730690 -3.836847 + 113 6 0 2.411805 3.354458 -0.731351 + 114 1 0 2.330709 2.547907 -1.467648 + 115 16 0 -0.962913 3.827692 1.813292 + 116 6 0 -0.985402 -1.808181 -1.656403 + 117 1 0 -0.031279 -2.009218 -2.158320 + 118 8 0 -0.626237 -1.452308 -0.342641 + 119 6 0 -1.709004 -0.597105 -2.411186 + 120 1 0 -1.870065 0.138126 -1.622899 + 121 6 0 -0.763856 -0.010836 -3.431802 + 122 6 0 -0.712804 -0.657741 -4.785633 + 123 1 0 -0.054731 -0.103336 -5.461903 + 124 1 0 -0.286608 -1.663096 -4.644682 + 125 1 0 -1.699650 -0.776265 -5.238901 + 126 6 0 0.570840 0.489822 -2.921341 + 127 1 0 1.414505 -0.089509 -3.305710 + 128 1 0 0.519319 1.505776 -3.328986 + 129 1 0 0.612580 0.517509 -1.830149 + 130 1 0 -1.433338 -1.148979 0.123123 + 131 6 0 2.121362 -2.756251 2.762372 + 132 6 0 2.373822 -4.096317 2.577772 + 133 1 0 2.935658 -2.055649 2.917520 + 134 1 0 3.398065 -4.463668 2.569475 + 135 6 0 0.000722 -4.559249 2.425734 + 136 6 0 1.303309 -5.005394 2.398267 + 137 1 0 -0.824469 -5.259941 2.303762 + 138 1 0 1.514329 -6.062516 2.247278 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373500 0.0355129 0.0301556 + Leave Link 202 at Thu Oct 7 23:44:53 2021, MaxMem= 4294967296 cpu: 12.9 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13262.0531352739 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4032227572 Hartrees. + Nuclear repulsion after empirical dispersion term = 13261.6499125167 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7239 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.24D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 629 + GePol: Fraction of low-weight points (<1% of avg) = 8.69% + GePol: Cavity surface area = 896.210 Ang**2 + GePol: Cavity volume = 1288.121 Ang**3 + Leave Link 301 at Thu Oct 7 23:44:54 2021, MaxMem= 4294967296 cpu: 4.9 elap: 1.7 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1239 1230 1235 1236 1239 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 23:46:13 2021, MaxMem= 4294967296 cpu: 921.6 elap: 79.1 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 23:46:22 2021, MaxMem= 4294967296 cpu: 59.9 elap: 8.3 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.000781 -0.000396 -0.001106 Ang= 0.16 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10226397715 + Leave Link 401 at Thu Oct 7 23:46:46 2021, MaxMem= 4294967296 cpu: 338.4 elap: 24.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157209363. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-14 for 904. + Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 3663 516. + Iteration 1 A^-1*A deviation from unit magnitude is 2.22D-14 for 904. + Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1260 859. + E= -3705.21539514316 + DIIS: error= 3.62D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21539514316 IErMin= 1 ErrMin= 3.62D-04 + ErrMax= 3.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.27D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.94D-05 MaxDP=2.32D-03 OVMax= 4.14D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.94D-05 CP: 1.00D+00 + E= -3705.21563458513 Delta-E= -0.000239441972 Rises=F Damp=F + DIIS: error= 5.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21563458513 IErMin= 2 ErrMin= 5.59D-05 + ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 1.27D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.659D-01 0.107D+01 + Coeff: -0.659D-01 0.107D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=3.51D-04 DE=-2.39D-04 OVMax= 4.47D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.10D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21563571989 Delta-E= -0.000001134755 Rises=F Damp=F + DIIS: error= 4.15D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21563571989 IErMin= 3 ErrMin= 4.15D-05 + ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 2.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.459D-01 0.627D+00 0.419D+00 + Coeff: -0.459D-01 0.627D+00 0.419D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=3.50D-04 DE=-1.13D-06 OVMax= 4.27D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.12D-06 CP: 1.00D+00 1.07D+00 5.57D-01 + E= -3705.21563793345 Delta-E= -0.000002213565 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21563793345 IErMin= 4 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-01 0.187D+00 0.246D+00 0.582D+00 + Coeff: -0.145D-01 0.187D+00 0.246D+00 0.582D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.53D-07 MaxDP=1.15D-04 DE=-2.21D-06 OVMax= 1.70D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.43D-07 CP: 1.00D+00 1.07D+00 6.00D-01 7.44D-01 + E= -3705.21563811937 Delta-E= -0.000000185915 Rises=F Damp=F + DIIS: error= 3.65D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21563811937 IErMin= 5 ErrMin= 3.65D-06 + ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 2.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D-02 0.373D-01 0.983D-01 0.352D+00 0.516D+00 + Coeff: -0.336D-02 0.373D-01 0.983D-01 0.352D+00 0.516D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.09D-07 MaxDP=3.62D-05 DE=-1.86D-07 OVMax= 5.84D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.44D-07 CP: 1.00D+00 1.07D+00 6.19D-01 7.88D-01 7.02D-01 + E= -3705.21563814733 Delta-E= -0.000000027969 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21563814733 IErMin= 6 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 3.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-03-0.957D-02 0.201D-01 0.121D+00 0.303D+00 0.566D+00 + Coeff: 0.277D-03-0.957D-02 0.201D-01 0.121D+00 0.303D+00 0.566D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=9.55D-06 DE=-2.80D-08 OVMax= 1.44D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.71D-08 CP: 1.00D+00 1.07D+00 6.21D-01 8.09D-01 7.22D-01 + CP: 5.94D-01 + E= -3705.21563815002 Delta-E= -0.000000002688 Rises=F Damp=F + DIIS: error= 3.24D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21563815002 IErMin= 7 ErrMin= 3.24D-07 + ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 4.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.430D-03-0.886D-02 0.384D-02 0.417D-01 0.134D+00 0.325D+00 + Coeff-Com: 0.504D+00 + Coeff: 0.430D-03-0.886D-02 0.384D-02 0.417D-01 0.134D+00 0.325D+00 + Coeff: 0.504D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.29D-08 MaxDP=1.98D-06 DE=-2.69D-09 OVMax= 5.95D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.49D-08 CP: 1.00D+00 1.07D+00 6.23D-01 8.08D-01 7.24D-01 + CP: 6.31D-01 5.75D-01 + E= -3705.21563815100 Delta-E= -0.000000000979 Rises=F Damp=F + DIIS: error= 8.42D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21563815100 IErMin= 8 ErrMin= 8.42D-08 + ErrMax= 8.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 4.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-03-0.347D-02 0.742D-04 0.892D-02 0.374D-01 0.106D+00 + Coeff-Com: 0.270D+00 0.580D+00 + Coeff: 0.186D-03-0.347D-02 0.742D-04 0.892D-02 0.374D-01 0.106D+00 + Coeff: 0.270D+00 0.580D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=7.88D-09 MaxDP=6.14D-07 DE=-9.79D-10 OVMax= 1.79D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21563815 A.U. after 8 cycles + NFock= 8 Conv=0.79D-08 -V/T= 2.0042 + KE= 3.689842547176D+03 PE=-3.518456619329D+04 EE= 1.452785809545D+04 + Leave Link 502 at Fri Oct 8 00:05:53 2021, MaxMem= 4294967296 cpu: 17037.4 elap: 1146.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 272 + Leave Link 701 at Fri Oct 8 00:06:19 2021, MaxMem= 4294967296 cpu: 396.8 elap: 25.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 00:06:19 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 00:10:49 2021, MaxMem= 4294967296 cpu: 4155.6 elap: 269.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.52378265D+00 5.06097321D-02-1.53332426D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000027566 -0.000021577 -0.000059406 + 2 6 -0.000021538 0.000066128 0.000029494 + 3 6 0.000086130 -0.000081276 0.000062671 + 4 6 -0.000057291 -0.000037952 -0.000154842 + 5 6 0.000015998 0.000044158 -0.000028289 + 6 6 0.000020942 -0.000003437 0.000048980 + 7 1 -0.000004552 0.000000847 -0.000005364 + 8 1 0.000000803 0.000002953 -0.000001813 + 9 1 0.000028202 0.000021264 0.000040345 + 10 1 0.000009825 -0.000002247 -0.000005955 + 11 8 -0.000004488 -0.000007075 0.000024087 + 12 6 -0.000002805 0.000036889 -0.000140572 + 13 1 0.000006254 0.000002142 -0.000029121 + 14 1 0.000023781 -0.000020596 0.000022974 + 15 17 0.025908451 -0.004104531 0.005825800 + 16 6 -0.000591116 -0.000216934 0.000064444 + 17 7 0.000785367 -0.000000082 0.000474072 + 18 1 -0.000307397 -0.000013915 0.000026802 + 19 7 0.000347162 0.000290374 -0.000091626 + 20 1 -0.000046771 -0.000084888 -0.000011679 + 21 6 -0.000054427 -0.000094543 -0.000074765 + 22 6 0.000040240 0.000001589 0.000023768 + 23 1 -0.000008107 -0.000024761 0.000001050 + 24 6 -0.000020390 0.000023750 -0.000002242 + 25 6 -0.000017235 0.000009448 -0.000007750 + 26 1 0.000018394 0.000007524 0.000017736 + 27 1 0.000006440 -0.000013640 -0.000001245 + 28 6 0.000006669 -0.000005775 -0.000009072 + 29 1 0.000012217 0.000008044 -0.000002170 + 30 1 0.000010302 0.000016363 -0.000057990 + 31 1 0.000003260 -0.000004079 0.000005474 + 32 1 0.000001848 -0.000007093 -0.000003380 + 33 1 -0.000008570 -0.000011681 -0.000006198 + 34 1 -0.000003509 0.000006529 0.000002591 + 35 6 -0.000168138 -0.000052064 -0.000325173 + 36 1 0.000020986 -0.000026167 -0.000013131 + 37 6 -0.000041839 0.000083078 -0.000200944 + 38 6 0.000078528 -0.000020798 0.000006381 + 39 6 -0.000002681 -0.000016586 0.000009229 + 40 1 -0.000006002 0.000004741 -0.000013604 + 41 1 -0.000005044 0.000002821 -0.000016345 + 42 1 -0.000013357 0.000005163 0.000010381 + 43 6 -0.000022995 -0.000009868 -0.000013316 + 44 1 0.000090229 -0.000000502 -0.000081227 + 45 1 0.000029208 -0.000007583 -0.000015778 + 46 1 -0.000000591 -0.000016586 -0.000006649 + 47 6 -0.000016695 0.000034233 0.000005544 + 48 1 -0.000002783 -0.000001481 0.000000198 + 49 1 0.000002769 -0.000011693 -0.000006346 + 50 1 0.000011475 0.000000283 -0.000008404 + 51 8 -0.000312285 0.000109578 0.000518942 + 52 6 0.000069646 -0.000043322 -0.000041249 + 53 6 -0.000065417 0.000047843 -0.000092321 + 54 6 -0.000020338 0.000006607 -0.000005373 + 55 6 0.000008680 -0.000022146 0.000045664 + 56 1 0.000011674 0.000014143 0.000005699 + 57 1 -0.000001401 -0.000004846 0.000028785 + 58 1 0.000009144 0.000005473 0.000014261 + 59 1 0.000006065 -0.000006556 -0.000002386 + 60 1 0.000004986 0.000005353 0.000011614 + 61 1 0.000011699 0.000006954 -0.000027262 + 62 7 0.000194420 -0.000062743 -0.000099310 + 63 6 -0.000010490 0.000011657 -0.000007285 + 64 1 0.000010461 -0.000017720 0.000014559 + 65 1 -0.000002237 -0.000004952 -0.000004848 + 66 1 -0.000005409 0.000001054 0.000007665 + 67 6 -0.000012211 0.000042942 -0.000007265 + 68 6 -0.000009665 -0.000030742 0.000053199 + 69 6 0.000089608 -0.000002257 -0.000010540 + 70 6 0.000002736 0.000054325 -0.000003893 + 71 1 0.000006171 0.000003326 -0.000005717 + 72 6 -0.000039100 -0.000030593 -0.000003112 + 73 1 -0.000041854 0.000002789 0.000005088 + 74 6 0.000041030 0.000034186 0.000027911 + 75 1 0.000021854 0.000004573 -0.000012830 + 76 7 0.000050591 0.000044125 -0.000097631 + 77 6 -0.000218361 0.000006093 0.000050922 + 78 6 0.000041806 -0.000037422 0.000044345 + 79 6 0.000030432 0.000025724 -0.000026704 + 80 6 -0.000048711 0.000060831 0.000003872 + 81 1 0.000007726 -0.000014895 -0.000006642 + 82 6 -0.000025249 -0.000010384 -0.000008083 + 83 1 -0.000009218 0.000001274 0.000007227 + 84 1 -0.000018643 0.000001822 0.000049178 + 85 1 -0.000001885 0.000005147 -0.000003298 + 86 6 0.000313922 -0.000182546 -0.000002610 + 87 8 -0.000133794 0.000111906 -0.000001938 + 88 6 0.000026894 -0.000070744 0.000011144 + 89 1 -0.000012752 0.000004486 0.000018960 + 90 1 -0.000013995 0.000013814 -0.000008214 + 91 6 0.000011845 -0.000001222 -0.000000502 + 92 1 0.000005226 0.000002109 -0.000002563 + 93 1 0.000007964 -0.000002109 -0.000002850 + 94 1 0.000000117 -0.000002147 0.000001040 + 95 8 -0.000109909 0.000048963 0.000029654 + 96 6 0.000027336 -0.000066008 0.000080726 + 97 6 0.000005465 0.000019263 -0.000073981 + 98 6 -0.000075709 -0.000010514 -0.000094404 + 99 6 0.000026305 0.000066159 -0.000000623 + 100 1 -0.000021661 -0.000007289 0.000039277 + 101 6 0.000020436 -0.000063086 0.000014308 + 102 1 0.000035411 0.000015694 0.000014084 + 103 6 -0.000006311 -0.000089464 -0.000113245 + 104 6 0.000013471 0.000055755 0.000025842 + 105 1 -0.000003257 0.000006991 0.000003624 + 106 6 -0.000012964 0.000018537 -0.000013424 + 107 1 -0.000028994 -0.000003310 -0.000042377 + 108 6 -0.000008830 -0.000022171 -0.000004630 + 109 6 0.000001526 0.000003345 0.000007843 + 110 1 0.000003285 -0.000008766 -0.000009202 + 111 1 0.000003412 0.000002531 0.000003740 + 112 1 -0.000006258 -0.000007036 -0.000006420 + 113 6 0.000033932 0.000008808 0.000036026 + 114 1 0.000026610 -0.000006041 0.000015544 + 115 16 -0.000041892 0.000065506 -0.000028637 + 116 6 0.004204258 0.010380599 0.005971380 + 117 1 0.000013467 0.000058098 0.000053928 + 118 8 -0.000123701 -0.000040434 -0.000045148 + 119 6 -0.004249838 -0.010189703 -0.005715936 + 120 1 -0.000001800 0.000021739 -0.000076894 + 121 6 0.003118553 0.014672524 0.002131955 + 122 6 -0.000120649 -0.000151052 -0.000048072 + 123 1 0.000035973 0.000038166 0.000008966 + 124 1 0.000071822 0.000010193 0.000024922 + 125 1 0.000028816 0.000027949 0.000007284 + 126 6 0.000527296 0.000391528 -0.000302204 + 127 1 -0.000076136 0.000101380 0.000043975 + 128 1 -0.029316103 -0.011048745 -0.007810783 + 129 1 -0.000185948 -0.000258845 -0.000000624 + 130 1 0.000175235 0.000134284 -0.000006923 + 131 6 -0.000044224 -0.000048089 0.000057258 + 132 6 -0.000035955 0.000069362 0.000060019 + 133 1 0.000015413 0.000002411 0.000035510 + 134 1 -0.000015350 0.000004398 0.000000317 + 135 6 -0.000017961 -0.000046213 -0.000025262 + 136 6 0.000032949 0.000013177 0.000005758 + 137 1 -0.000009056 -0.000000193 0.000001528 + 138 1 0.000000254 -0.000000105 0.000002049 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029316103 RMS 0.002363820 + Leave Link 716 at Fri Oct 8 00:10:50 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022613191 RMS 0.001101969 + Search for a local minimum. + Step number 55 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14987D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 + DE= -2.16D-05 DEPred=-1.27D-05 R= 1.69D+00 + TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 4.7475D-01 1.6181D-01 + Trust test= 1.69D+00 RLast= 5.39D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 + ITU= 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 + ITU= 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00176 0.00226 0.00261 0.00273 0.00274 + Eigenvalues --- 0.00320 0.00330 0.00378 0.00464 0.00490 + Eigenvalues --- 0.00506 0.00561 0.00609 0.00675 0.00690 + Eigenvalues --- 0.00816 0.00862 0.00882 0.00953 0.01049 + Eigenvalues --- 0.01169 0.01243 0.01350 0.01393 0.01423 + Eigenvalues --- 0.01431 0.01484 0.01508 0.01556 0.01667 + Eigenvalues --- 0.01710 0.01777 0.01781 0.01791 0.01793 + Eigenvalues --- 0.01805 0.01827 0.01847 0.01853 0.01855 + Eigenvalues --- 0.01925 0.01963 0.01969 0.02000 0.02004 + Eigenvalues --- 0.02012 0.02015 0.02030 0.02052 0.02069 + Eigenvalues --- 0.02087 0.02091 0.02105 0.02116 0.02121 + Eigenvalues --- 0.02125 0.02134 0.02137 0.02147 0.02150 + Eigenvalues --- 0.02154 0.02158 0.02166 0.02171 0.02175 + Eigenvalues --- 0.02179 0.02183 0.02195 0.02214 0.02245 + Eigenvalues --- 0.02258 0.02269 0.02280 0.02364 0.02510 + Eigenvalues --- 0.02669 0.02760 0.02899 0.02924 0.03110 + Eigenvalues --- 0.03188 0.03297 0.03565 0.03607 0.03662 + Eigenvalues --- 0.03904 0.04006 0.04101 0.04159 0.04235 + Eigenvalues --- 0.04255 0.04483 0.04585 0.04650 0.04723 + Eigenvalues --- 0.04795 0.04817 0.04874 0.04926 0.05016 + Eigenvalues --- 0.05066 0.05102 0.05136 0.05171 0.05245 + Eigenvalues --- 0.05307 0.05313 0.05353 0.05363 0.05414 + Eigenvalues --- 0.05446 0.05462 0.05495 0.05542 0.05570 + Eigenvalues --- 0.05578 0.05609 0.05668 0.05682 0.05706 + Eigenvalues --- 0.05750 0.05781 0.05796 0.05806 0.05870 + Eigenvalues --- 0.05924 0.06086 0.06169 0.06330 0.06401 + Eigenvalues --- 0.06480 0.06819 0.06865 0.06962 0.06998 + Eigenvalues --- 0.07033 0.07112 0.07246 0.07545 0.07594 + Eigenvalues --- 0.07898 0.07954 0.07959 0.08083 0.08307 + Eigenvalues --- 0.08402 0.08490 0.08551 0.08840 0.09153 + Eigenvalues --- 0.09311 0.09468 0.09922 0.10214 0.10818 + Eigenvalues --- 0.11011 0.11241 0.11450 0.11731 0.11917 + Eigenvalues --- 0.12011 0.12461 0.13355 0.13635 0.13831 + Eigenvalues --- 0.14438 0.14972 0.15310 0.15599 0.15727 + Eigenvalues --- 0.15896 0.15933 0.15950 0.15981 0.15983 + Eigenvalues --- 0.15985 0.15988 0.15992 0.15993 0.15994 + Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16003 0.16006 0.16007 0.16011 + Eigenvalues --- 0.16015 0.16027 0.16029 0.16035 0.16044 + Eigenvalues --- 0.16059 0.16076 0.16081 0.16109 0.16119 + Eigenvalues --- 0.16416 0.16789 0.17466 0.18293 0.18716 + Eigenvalues --- 0.19121 0.19607 0.20012 0.20294 0.20590 + Eigenvalues --- 0.21311 0.21658 0.21952 0.22000 0.22004 + Eigenvalues --- 0.22010 0.22257 0.22346 0.22418 0.22668 + Eigenvalues --- 0.22703 0.22795 0.23464 0.23503 0.23551 + Eigenvalues --- 0.23682 0.23906 0.24143 0.24355 0.24384 + Eigenvalues --- 0.24652 0.24710 0.24767 0.24806 0.24914 + Eigenvalues --- 0.25000 0.25028 0.25238 0.25468 0.25570 + Eigenvalues --- 0.26053 0.26441 0.26531 0.26993 0.27430 + Eigenvalues --- 0.27840 0.28434 0.28544 0.28615 0.28681 + Eigenvalues --- 0.28810 0.29053 0.29095 0.29299 0.29364 + Eigenvalues --- 0.29455 0.29622 0.30043 0.30446 0.31121 + Eigenvalues --- 0.31569 0.31809 0.32310 0.32977 0.33153 + Eigenvalues --- 0.33522 0.33529 0.33602 0.33669 0.33711 + Eigenvalues --- 0.33769 0.33864 0.33876 0.33882 0.33887 + Eigenvalues --- 0.33906 0.33909 0.33926 0.33931 0.33942 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34022 0.34054 0.34069 0.34090 0.34107 + Eigenvalues --- 0.34124 0.34126 0.34132 0.34146 0.34160 + Eigenvalues --- 0.34180 0.34207 0.34211 0.34238 0.34269 + Eigenvalues --- 0.34297 0.34339 0.34346 0.34357 0.34418 + Eigenvalues --- 0.34518 0.34564 0.34621 0.34667 0.34748 + Eigenvalues --- 0.34850 0.34887 0.34890 0.34900 0.34925 + Eigenvalues --- 0.34942 0.34976 0.34985 0.34990 0.35008 + Eigenvalues --- 0.35015 0.35030 0.35052 0.35077 0.35118 + Eigenvalues --- 0.35146 0.35168 0.35267 0.35288 0.35513 + Eigenvalues --- 0.35553 0.35590 0.35688 0.35978 0.36094 + Eigenvalues --- 0.36569 0.36624 0.36733 0.36871 0.37143 + Eigenvalues --- 0.37502 0.38699 0.39069 0.39343 0.39395 + Eigenvalues --- 0.39873 0.39958 0.40248 0.40446 0.40751 + Eigenvalues --- 0.40931 0.41093 0.41850 0.41934 0.42019 + Eigenvalues --- 0.42151 0.42546 0.42725 0.42758 0.43106 + Eigenvalues --- 0.43334 0.43959 0.44223 0.44748 0.45683 + Eigenvalues --- 0.46160 0.46494 0.46952 0.47214 0.47700 + Eigenvalues --- 0.47845 0.47908 0.48299 0.48481 0.49028 + Eigenvalues --- 0.49086 0.49152 0.49675 0.50121 0.53391 + Eigenvalues --- 0.54153 0.55008 0.55755 0.57238 0.58900 + Eigenvalues --- 0.70335 0.76378 0.94557 0.95701 1.04191 + Eigenvalues --- 1.67543 2.79415 4.57830 7.07523 18.93687 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 + RFO step: Lambda=-2.21756807D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.16D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1709434366D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 7.42D-07 Info= 0 Equed=N FErr= 2.75D-11 BErr= 4.31D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.61934 0.29527 -1.29214 -0.69737 1.69550 + RFO-DIIS coefs: -0.60031 0.04939 0.05892 -0.31578 0.18719 + Iteration 1 RMS(Cart)= 0.00403316 RMS(Int)= 0.00000611 + Iteration 2 RMS(Cart)= 0.00005884 RMS(Int)= 0.00000316 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 + Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000058 + ITry= 1 IFail=0 DXMaxC= 2.57D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63158 0.00006 -0.00013 0.00005 -0.00009 2.63149 + R2 2.64317 0.00000 0.00008 -0.00004 0.00004 2.64321 + R3 2.05719 0.00000 0.00000 0.00000 -0.00001 2.05718 + R4 2.64104 -0.00010 0.00011 -0.00009 0.00002 2.64106 + R5 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 + R6 2.64719 -0.00052 0.00003 0.00008 0.00011 2.64730 + R7 2.59186 -0.00077 0.00004 -0.00004 0.00000 2.59187 + R8 2.64339 -0.00005 -0.00001 -0.00003 -0.00004 2.64336 + R9 2.86257 0.00021 -0.00010 0.00007 -0.00002 2.86254 + R10 2.63181 0.00006 -0.00006 0.00000 -0.00006 2.63175 + R11 2.05132 -0.00005 0.00002 -0.00001 0.00000 2.05132 + R12 2.05682 0.00000 -0.00001 -0.00001 -0.00002 2.05680 + R13 2.71641 -0.00029 -0.00010 0.00009 -0.00001 2.71640 + R14 2.07259 0.00002 0.00013 -0.00003 0.00010 2.07269 + R15 2.06544 0.00001 0.00002 0.00002 0.00004 2.06548 + R16 2.87341 0.00041 -0.00021 0.00018 -0.00004 2.87338 + R17 5.43713 -0.00534 0.00157 -0.00163 -0.00005 5.43708 + R18 3.96842 -0.00688 -0.00001 0.00000 -0.00001 3.96841 + R19 5.01376 0.00418 0.00006 -0.00008 -0.00002 5.01374 + R20 3.96842 0.02261 0.00001 0.00000 0.00001 3.96843 + R21 2.56082 0.00044 0.00075 0.00012 0.00087 2.56169 + R22 2.56858 -0.00038 -0.00061 -0.00009 -0.00070 2.56787 + R23 3.20889 0.00005 -0.00009 0.00009 0.00000 3.20889 + R24 1.91932 0.00003 0.00004 0.00002 0.00007 1.91939 + R25 2.74108 0.00004 0.00003 0.00000 0.00003 2.74111 + R26 1.92312 0.00001 -0.00017 0.00014 -0.00002 1.92310 + R27 2.76469 -0.00002 0.00009 0.00013 0.00022 2.76491 + R28 2.91082 -0.00001 0.00019 0.00004 0.00023 2.91105 + R29 2.06075 -0.00001 0.00005 -0.00005 0.00000 2.06075 + R30 2.91924 0.00002 0.00002 0.00008 0.00010 2.91933 + R31 2.88364 0.00003 0.00004 -0.00004 0.00000 2.88363 + R32 2.08152 0.00001 -0.00011 0.00005 -0.00006 2.08147 + R33 2.07422 0.00000 -0.00005 0.00002 -0.00003 2.07419 + R34 2.88399 0.00002 -0.00011 -0.00005 -0.00016 2.88383 + R35 2.07327 -0.00002 -0.00001 0.00001 0.00000 2.07327 + R36 2.07194 0.00005 0.00004 0.00001 0.00004 2.07198 + R37 2.90970 -0.00002 0.00020 0.00003 0.00023 2.90993 + R38 2.88657 0.00004 -0.00011 -0.00001 -0.00012 2.88645 + R39 2.07444 0.00000 0.00002 -0.00001 0.00001 2.07446 + R40 2.08063 0.00000 -0.00002 0.00001 -0.00001 2.08062 + R41 2.07439 0.00000 0.00000 0.00001 0.00000 2.07440 + R42 2.08147 0.00000 0.00001 -0.00001 0.00000 2.08147 + R43 2.05940 -0.00001 -0.00008 0.00007 -0.00001 2.05939 + R44 2.89971 -0.00029 -0.00003 -0.00017 -0.00020 2.89951 + R45 2.94721 0.00004 0.00009 0.00015 0.00024 2.94745 + R46 2.34759 0.00020 0.00024 0.00001 0.00025 2.34785 + R47 2.54005 0.00001 0.00011 -0.00007 0.00004 2.54009 + R48 2.90322 -0.00002 0.00016 -0.00008 0.00009 2.90330 + R49 2.90030 -0.00007 0.00005 0.00002 0.00008 2.90038 + R50 2.90429 0.00002 0.00007 0.00001 0.00008 2.90437 + R51 2.07396 0.00000 -0.00006 -0.00001 -0.00007 2.07389 + R52 2.07393 0.00001 -0.00003 0.00000 -0.00002 2.07391 + R53 2.07350 0.00000 -0.00001 0.00001 0.00000 2.07349 + R54 2.07416 -0.00012 0.00014 -0.00007 0.00007 2.07424 + R55 2.06713 0.00002 -0.00005 0.00005 0.00000 2.06712 + R56 2.07465 -0.00001 -0.00008 0.00002 -0.00006 2.07459 + R57 2.07443 0.00000 0.00002 -0.00001 0.00001 2.07445 + R58 2.07164 -0.00001 -0.00002 -0.00002 -0.00004 2.07160 + R59 2.07420 0.00001 0.00001 0.00001 0.00002 2.07422 + R60 3.55340 -0.00008 -0.01161 -0.00227 -0.01388 3.53951 + R61 2.93626 -0.00001 0.00012 -0.00012 -0.00001 2.93626 + R62 2.82473 -0.00017 0.00022 0.00009 0.00032 2.82505 + R63 2.89646 0.00001 -0.00030 0.00011 -0.00019 2.89627 + R64 2.89354 -0.00001 0.00004 -0.00006 -0.00003 2.89352 + R65 2.88499 0.00006 0.00004 -0.00002 0.00001 2.88501 + R66 2.07464 0.00002 0.00005 -0.00004 0.00001 2.07466 + R67 2.06698 0.00000 -0.00009 0.00003 -0.00005 2.06692 + R68 2.79293 -0.00001 0.00009 0.00003 0.00013 2.79305 + R69 2.88380 0.00009 0.00004 -0.00006 -0.00002 2.88378 + R70 2.07588 0.00001 0.00009 -0.00002 0.00007 2.07594 + R71 2.06771 0.00000 -0.00003 0.00002 0.00000 2.06770 + R72 2.06969 -0.00001 -0.00005 0.00002 -0.00003 2.06966 + R73 2.07125 -0.00001 -0.00002 -0.00001 -0.00004 2.07121 + R74 2.06363 0.00002 0.00010 -0.00005 0.00004 2.06368 + R75 2.07092 0.00001 -0.00002 0.00003 0.00001 2.07093 + R76 2.07190 0.00000 -0.00002 0.00000 -0.00002 2.07188 + R77 2.60528 0.00005 -0.00002 0.00000 -0.00001 2.60526 + R78 2.69098 -0.00003 -0.00005 -0.00003 -0.00007 2.69090 + R79 2.68090 0.00005 0.00006 -0.00005 0.00001 2.68090 + R80 2.05369 0.00000 -0.00001 0.00002 0.00001 2.05370 + R81 2.59562 -0.00004 -0.00002 0.00002 0.00000 2.59563 + R82 2.05349 0.00000 -0.00002 -0.00002 -0.00004 2.05345 + R83 2.70137 0.00000 -0.00005 0.00002 -0.00003 2.70134 + R84 2.68547 0.00004 0.00005 0.00001 0.00007 2.68554 + R85 2.68261 -0.00007 -0.00009 -0.00002 -0.00011 2.68251 + R86 2.05855 -0.00001 -0.00003 -0.00001 -0.00004 2.05851 + R87 2.68078 0.00002 0.00003 0.00004 0.00007 2.68085 + R88 2.61376 0.00027 0.00001 -0.00003 -0.00003 2.61374 + R89 2.65030 -0.00001 -0.00013 0.00001 -0.00012 2.65018 + R90 2.78056 0.00017 -0.00015 0.00004 -0.00012 2.78044 + R91 2.63797 0.00000 -0.00011 0.00001 -0.00010 2.63786 + R92 2.78734 -0.00009 -0.00021 0.00006 -0.00014 2.78720 + R93 2.59501 -0.00012 0.00000 0.00003 0.00003 2.59504 + R94 2.82235 -0.00002 -0.00001 -0.00002 -0.00003 2.82232 + R95 2.69195 -0.00011 0.00012 0.00000 0.00012 2.69207 + R96 2.76624 0.00002 0.00004 0.00002 0.00005 2.76629 + R97 2.04735 0.00000 -0.00001 0.00000 -0.00001 2.04734 + R98 2.06969 0.00000 -0.00003 0.00001 -0.00002 2.06968 + R99 2.07163 0.00004 0.00005 0.00000 0.00005 2.07168 + R100 2.07147 0.00000 0.00002 -0.00003 -0.00001 2.07146 + R101 2.55202 -0.00001 -0.00009 0.00005 -0.00005 2.55198 + R102 2.30792 -0.00003 -0.00004 0.00001 -0.00003 2.30788 + R103 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 00:11:58 2021, MaxMem= 4294967296 cpu: 805.6 elap: 64.9 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 7.52D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.043550 -5.581550 -2.053003 + 2 6 0 -3.352723 -4.534368 -2.917265 + 3 6 0 -2.729862 -3.294704 -2.748355 + 4 6 0 -1.786525 -3.092288 -1.732656 + 5 6 0 -1.510066 -4.148985 -0.858807 + 6 6 0 -2.132710 -5.385528 -1.009748 + 7 1 0 -3.529454 -6.547017 -2.182812 + 8 1 0 -4.080982 -4.649857 -3.717191 + 9 1 0 -0.797955 -3.982058 -0.056703 + 10 1 0 -1.904548 -6.196630 -0.320763 + 11 8 0 -3.078832 -2.271563 -3.592494 + 12 6 0 -3.080825 -0.996485 -2.928829 + 13 1 0 -3.774029 -1.049701 -2.080506 + 14 1 0 -3.464338 -0.276767 -3.656553 + 15 17 0 -1.485515 1.928979 -3.771861 + 16 6 0 -1.081542 3.121003 0.270701 + 17 7 0 -2.220177 2.540929 -0.181671 + 18 1 0 -2.219263 2.172609 -1.128233 + 19 7 0 -0.055288 3.084545 -0.619230 + 20 1 0 -0.290828 2.669438 -1.518029 + 21 6 0 1.034868 4.056588 -0.705434 + 22 6 0 0.804531 4.898419 -1.974797 + 23 1 0 0.958008 4.697607 0.173417 + 24 6 0 3.558469 4.281401 -1.171289 + 25 6 0 1.961507 5.834813 -2.311106 + 26 1 0 0.646839 4.215269 -2.824304 + 27 1 0 -0.133809 5.452883 -1.845020 + 28 6 0 3.254940 5.036513 -2.462230 + 29 1 0 4.467023 3.674415 -1.270211 + 30 1 0 3.762319 5.007594 -0.375499 + 31 1 0 1.731435 6.387371 -3.231330 + 32 1 0 2.081702 6.584797 -1.514038 + 33 1 0 4.096923 5.695831 -2.709943 + 34 1 0 3.152883 4.326567 -3.298166 + 35 6 0 -3.380227 2.249110 0.638795 + 36 1 0 -3.326500 2.939130 1.480583 + 37 6 0 -3.259531 0.802009 1.134354 + 38 6 0 -4.710741 2.547762 -0.118352 + 39 6 0 -5.886428 2.260881 0.828151 + 40 1 0 -5.921306 1.205676 1.127707 + 41 1 0 -5.828093 2.875536 1.735471 + 42 1 0 -6.834180 2.495301 0.327392 + 43 6 0 -4.866823 1.700519 -1.388576 + 44 1 0 -4.054156 1.872688 -2.106033 + 45 1 0 -4.896618 0.632071 -1.155995 + 46 1 0 -5.802508 1.969736 -1.895757 + 47 6 0 -4.708542 4.039353 -0.488890 + 48 1 0 -4.597817 4.669133 0.403395 + 49 1 0 -3.887412 4.279296 -1.174398 + 50 1 0 -5.652317 4.306090 -0.981770 + 51 8 0 -2.975204 -0.093588 0.321524 + 52 6 0 -3.337815 -0.853169 2.961516 + 53 6 0 -3.668767 1.537528 3.510949 + 54 6 0 -3.678749 -0.656229 4.464604 + 55 6 0 -3.284494 0.783512 4.781597 + 56 1 0 -4.724808 1.836823 3.533311 + 57 1 0 -3.050461 2.424089 3.343505 + 58 1 0 -4.760870 -0.786628 4.601741 + 59 1 0 -3.168605 -1.400397 5.083636 + 60 1 0 -3.799080 1.181847 5.662525 + 61 1 0 -2.206309 0.863965 4.961443 + 62 7 0 -3.450235 0.543160 2.439495 + 63 6 0 -4.373015 -1.770116 2.300798 + 64 1 0 -4.106491 -2.003734 1.267858 + 65 1 0 -4.466880 -2.702585 2.868837 + 66 1 0 -5.350543 -1.273769 2.313376 + 67 6 0 -1.897591 -1.350186 2.809030 + 68 6 0 -1.621113 -2.691691 2.652222 + 69 6 0 -0.808814 -0.437356 2.903816 + 70 6 0 -0.289002 -3.178173 2.614134 + 71 1 0 -2.424897 -3.415828 2.549134 + 72 6 0 0.492600 -0.876573 2.897333 + 73 1 0 -0.998661 0.630894 2.963703 + 74 6 0 0.793887 -2.257613 2.766956 + 75 1 0 1.307718 -0.158057 2.974313 + 76 7 0 2.772465 2.694691 0.530301 + 77 6 0 3.245738 1.396761 0.596927 + 78 6 0 2.944152 3.316964 1.775316 + 79 6 0 3.707052 1.184205 1.897133 + 80 6 0 3.496074 2.390310 2.625302 + 81 1 0 3.760272 2.558225 3.662499 + 82 6 0 2.587506 4.729159 2.105585 + 83 1 0 2.962392 4.946698 3.111397 + 84 1 0 3.036874 5.459528 1.422596 + 85 1 0 1.502278 4.883489 2.112793 + 86 6 0 4.425024 0.029803 2.440037 + 87 8 0 4.852523 -0.819748 1.481278 + 88 6 0 5.582890 -1.996275 1.887205 + 89 1 0 6.595247 -1.690644 2.181774 + 90 1 0 5.102134 -2.436523 2.767568 + 91 6 0 5.590263 -2.937084 0.703753 + 92 1 0 6.154251 -3.845005 0.951377 + 93 1 0 4.568570 -3.220350 0.426895 + 94 1 0 6.057773 -2.462647 -0.167498 + 95 8 0 4.644373 -0.148642 3.628131 + 96 6 0 3.220960 0.414080 -0.502672 + 97 6 0 2.531199 -0.767605 -0.314056 + 98 6 0 4.006756 0.572863 -1.678249 + 99 6 0 2.628148 -1.835389 -1.235189 + 100 1 0 1.910868 -0.901193 0.564877 + 101 6 0 4.090621 -0.432822 -2.612307 + 102 1 0 4.574475 1.489321 -1.822834 + 103 6 0 1.973557 -3.075176 -1.006665 + 104 6 0 3.414314 -1.667554 -2.418932 + 105 1 0 4.698809 -0.298886 -3.505825 + 106 6 0 2.070960 -4.096737 -1.922172 + 107 1 0 1.390979 -3.191135 -0.097978 + 108 6 0 3.488355 -2.739043 -3.348364 + 109 6 0 2.828402 -3.924072 -3.107513 + 110 1 0 1.555373 -5.038135 -1.742644 + 111 1 0 4.079278 -2.610760 -4.254460 + 112 1 0 2.891705 -4.737777 -3.828027 + 113 6 0 2.410009 3.353246 -0.734528 + 114 1 0 2.328057 2.546094 -1.470057 + 115 16 0 -0.957248 3.815548 1.815242 + 116 6 0 -0.987467 -1.807743 -1.654890 + 117 1 0 -0.033093 -2.009858 -2.155914 + 118 8 0 -0.629658 -1.452024 -0.340841 + 119 6 0 -1.708968 -0.595566 -2.409916 + 120 1 0 -1.867569 0.141031 -1.622160 + 121 6 0 -0.762577 -0.013150 -3.432049 + 122 6 0 -0.712644 -0.663072 -4.784483 + 123 1 0 -0.055264 -0.109762 -5.462363 + 124 1 0 -0.285981 -1.668036 -4.642340 + 125 1 0 -1.699922 -0.782580 -5.236475 + 126 6 0 0.572569 0.486395 -2.921865 + 127 1 0 1.415588 -0.092739 -3.307977 + 128 1 0 0.522390 1.502580 -3.328564 + 129 1 0 0.616574 0.511563 -1.830723 + 130 1 0 -1.436597 -1.142888 0.121794 + 131 6 0 2.123736 -2.751621 2.764369 + 132 6 0 2.377219 -4.091366 2.579084 + 133 1 0 2.937587 -2.050442 2.919308 + 134 1 0 3.401761 -4.457869 2.570423 + 135 6 0 0.004428 -4.556029 2.427028 + 136 6 0 1.307351 -5.001175 2.399302 + 137 1 0 -0.820220 -5.257280 2.304662 + 138 1 0 1.519192 -6.058039 2.247657 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373651 0.0354997 0.0301568 + Leave Link 202 at Fri Oct 8 00:11:59 2021, MaxMem= 4294967296 cpu: 7.6 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13262.4346601388 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4032583507 Hartrees. + Nuclear repulsion after empirical dispersion term = 13262.0314017881 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7242 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-10 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.74% + GePol: Cavity surface area = 896.131 Ang**2 + GePol: Cavity volume = 1288.049 Ang**3 + Leave Link 301 at Fri Oct 8 00:12:00 2021, MaxMem= 4294967296 cpu: 6.6 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1213 1199 1200 1207 1213 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 00:12:18 2021, MaxMem= 4294967296 cpu: 273.9 elap: 18.5 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 00:12:19 2021, MaxMem= 4294967296 cpu: 9.9 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000175 -0.000172 -0.000002 Ang= 0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10227247302 + Leave Link 401 at Fri Oct 8 00:13:01 2021, MaxMem= 4294967296 cpu: 579.3 elap: 41.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157339692. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.18D-14 for 904. + Iteration 1 A*A^-1 deviation from orthogonality is 9.08D-15 for 4305 3423. + Iteration 1 A^-1*A deviation from unit magnitude is 2.18D-14 for 904. + Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 4950 3924. + E= -3705.21550647353 + DIIS: error= 2.56D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21550647353 IErMin= 1 ErrMin= 2.56D-04 + ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 8.30D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.52D-05 MaxDP=1.59D-03 OVMax= 2.89D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.52D-05 CP: 1.00D+00 + E= -3705.21565188678 Delta-E= -0.000145413243 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21565188678 IErMin= 2 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 8.30D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.600D-01 0.106D+01 + Coeff: -0.600D-01 0.106D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=4.08D-04 DE=-1.45D-04 OVMax= 4.78D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.39D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21565197713 Delta-E= -0.000000090353 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21565197713 IErMin= 2 ErrMin= 3.98D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 1.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.454D-01 0.653D+00 0.392D+00 + Coeff: -0.454D-01 0.653D+00 0.392D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.42D-06 MaxDP=3.74D-04 DE=-9.04D-08 OVMax= 4.64D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.73D-07 CP: 1.00D+00 1.06D+00 5.42D-01 + E= -3705.21565384145 Delta-E= -0.000001864322 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21565384145 IErMin= 4 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D-01 0.201D+00 0.222D+00 0.592D+00 + Coeff: -0.148D-01 0.201D+00 0.222D+00 0.592D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.33D-07 MaxDP=9.13D-05 DE=-1.86D-06 OVMax= 1.34D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.56D-07 CP: 1.00D+00 1.07D+00 5.77D-01 7.49D-01 + E= -3705.21565394931 Delta-E= -0.000000107859 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21565394931 IErMin= 5 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 1.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-02 0.419D-01 0.865D-01 0.354D+00 0.521D+00 + Coeff: -0.344D-02 0.419D-01 0.865D-01 0.354D+00 0.521D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=2.48D-05 DE=-1.08D-07 OVMax= 3.76D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.15D-07 CP: 1.00D+00 1.07D+00 5.90D-01 8.02D-01 7.03D-01 + E= -3705.21565396809 Delta-E= -0.000000018776 Rises=F Damp=F + DIIS: error= 9.26D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21565396809 IErMin= 6 ErrMin= 9.26D-07 + ErrMax= 9.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 2.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.830D-04-0.631D-02 0.177D-01 0.118D+00 0.283D+00 0.588D+00 + Coeff: 0.830D-04-0.631D-02 0.177D-01 0.118D+00 0.283D+00 0.588D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.69D-08 MaxDP=5.90D-06 DE=-1.88D-08 OVMax= 1.13D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.00D-08 CP: 1.00D+00 1.07D+00 5.96D-01 8.18D-01 7.28D-01 + CP: 6.22D-01 + E= -3705.21565397011 Delta-E= -0.000000002023 Rises=F Damp=F + DIIS: error= 2.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21565397011 IErMin= 7 ErrMin= 2.83D-07 + ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 1.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-03-0.817D-02 0.258D-02 0.376D-01 0.120D+00 0.348D+00 + Coeff-Com: 0.500D+00 + Coeff: 0.381D-03-0.817D-02 0.258D-02 0.376D-01 0.120D+00 0.348D+00 + Coeff: 0.500D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.91D-08 MaxDP=2.17D-06 DE=-2.02D-09 OVMax= 4.36D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.21D-08 CP: 1.00D+00 1.07D+00 5.96D-01 8.19D-01 7.28D-01 + CP: 6.68D-01 5.45D-01 + E= -3705.21565397135 Delta-E= -0.000000001244 Rises=F Damp=F + DIIS: error= 7.42D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21565397135 IErMin= 8 ErrMin= 7.42D-08 + ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-03-0.336D-02-0.192D-03 0.781D-02 0.330D-01 0.116D+00 + Coeff-Com: 0.259D+00 0.588D+00 + Coeff: 0.173D-03-0.336D-02-0.192D-03 0.781D-02 0.330D-01 0.116D+00 + Coeff: 0.259D+00 0.588D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=6.15D-09 MaxDP=5.65D-07 DE=-1.24D-09 OVMax= 1.12D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21565397 A.U. after 8 cycles + NFock= 8 Conv=0.61D-08 -V/T= 2.0042 + KE= 3.689842524656D+03 PE=-3.518534125330D+04 EE= 1.452825167288D+04 + Leave Link 502 at Fri Oct 8 00:30:16 2021, MaxMem= 4294967296 cpu: 15909.8 elap: 1035.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 270 + Leave Link 701 at Fri Oct 8 00:31:02 2021, MaxMem= 4294967296 cpu: 656.6 elap: 45.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 00:31:02 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 00:35:18 2021, MaxMem= 4294967296 cpu: 3779.3 elap: 255.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.53708702D+00 6.20697957D-02-1.52963068D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000030138 -0.000029033 -0.000076167 + 2 6 -0.000021656 0.000077691 0.000002768 + 3 6 0.000117050 -0.000057924 0.000066187 + 4 6 0.000021817 -0.000042833 -0.000089119 + 5 6 -0.000035025 0.000071327 -0.000025941 + 6 6 0.000046599 -0.000033311 0.000027519 + 7 1 -0.000001045 -0.000000096 -0.000002420 + 8 1 0.000001626 -0.000007410 -0.000002281 + 9 1 -0.000008622 -0.000009499 0.000020567 + 10 1 -0.000000871 -0.000006136 -0.000015194 + 11 8 -0.000042528 -0.000010690 -0.000005808 + 12 6 0.000016913 0.000040091 -0.000128543 + 13 1 -0.000046499 -0.000020207 -0.000019274 + 14 1 -0.000004309 -0.000021540 0.000019872 + 15 17 0.025968675 -0.004032029 0.005857607 + 16 6 -0.000284337 -0.000146514 0.000050560 + 17 7 0.000361860 -0.000127950 0.000202452 + 18 1 -0.000192818 0.000020351 0.000003240 + 19 7 0.000153815 0.000144724 -0.000066154 + 20 1 -0.000011720 -0.000051220 0.000054478 + 21 6 -0.000038783 -0.000051597 -0.000049510 + 22 6 0.000034631 0.000013505 0.000007728 + 23 1 -0.000018235 -0.000007616 0.000020348 + 24 6 -0.000028350 -0.000001065 -0.000026671 + 25 6 0.000008359 -0.000000971 -0.000008562 + 26 1 0.000015941 -0.000017557 0.000029220 + 27 1 0.000016351 -0.000011965 -0.000009110 + 28 6 0.000003466 -0.000011512 -0.000003923 + 29 1 0.000005955 0.000013012 -0.000001459 + 30 1 -0.000001278 0.000004462 -0.000016464 + 31 1 -0.000006008 -0.000002439 0.000000258 + 32 1 0.000000718 -0.000005016 -0.000004010 + 33 1 -0.000004680 -0.000006262 0.000000000 + 34 1 -0.000001400 0.000004593 0.000000438 + 35 6 -0.000115566 0.000012276 -0.000199147 + 36 1 0.000046575 -0.000005753 -0.000022191 + 37 6 0.000235350 0.000008656 -0.000107639 + 38 6 0.000103962 -0.000007224 -0.000019056 + 39 6 -0.000017777 -0.000021297 0.000050522 + 40 1 -0.000005694 -0.000009459 -0.000012842 + 41 1 -0.000013328 0.000005520 -0.000007568 + 42 1 -0.000002798 -0.000003641 0.000004182 + 43 6 -0.000043356 0.000016328 -0.000035018 + 44 1 0.000119147 0.000001531 -0.000064148 + 45 1 0.000032390 0.000006210 -0.000015050 + 46 1 0.000001664 -0.000005263 0.000009756 + 47 6 -0.000019556 0.000029514 0.000008360 + 48 1 -0.000004518 -0.000002501 -0.000002064 + 49 1 0.000011760 -0.000001155 -0.000005461 + 50 1 0.000006155 -0.000004773 -0.000008536 + 51 8 -0.000341983 0.000172938 0.000324692 + 52 6 0.000060788 0.000015068 -0.000070119 + 53 6 0.000027055 0.000036296 -0.000055875 + 54 6 0.000024314 0.000028329 0.000029495 + 55 6 -0.000026124 -0.000024872 0.000054403 + 56 1 -0.000018486 0.000026217 0.000015155 + 57 1 -0.000024764 -0.000000232 0.000012973 + 58 1 -0.000005414 -0.000004785 0.000005695 + 59 1 -0.000005949 0.000001872 0.000000469 + 60 1 0.000010820 0.000004220 0.000002158 + 61 1 -0.000004675 0.000009747 -0.000018093 + 62 7 -0.000037053 -0.000104973 -0.000073952 + 63 6 0.000016967 -0.000006777 0.000029260 + 64 1 0.000010100 -0.000013175 0.000009833 + 65 1 -0.000000886 0.000006020 -0.000004850 + 66 1 0.000001698 -0.000000866 0.000009940 + 67 6 -0.000019153 0.000021987 0.000010196 + 68 6 -0.000016764 -0.000048808 0.000050129 + 69 6 0.000074590 0.000010481 0.000007549 + 70 6 0.000019787 0.000037641 0.000005679 + 71 1 -0.000011469 -0.000007559 0.000004162 + 72 6 -0.000039529 -0.000015821 0.000009320 + 73 1 -0.000002812 0.000023522 -0.000007498 + 74 6 0.000019845 0.000010264 0.000024843 + 75 1 0.000001739 0.000012325 -0.000003833 + 76 7 0.000022403 -0.000022206 -0.000061090 + 77 6 -0.000071985 0.000014273 0.000024070 + 78 6 0.000057800 -0.000035996 -0.000038797 + 79 6 -0.000055400 0.000049291 -0.000077416 + 80 6 -0.000031786 0.000015275 0.000046552 + 81 1 0.000012870 0.000007521 -0.000006302 + 82 6 -0.000018575 0.000001453 -0.000004086 + 83 1 -0.000010101 0.000009061 0.000003461 + 84 1 -0.000002218 -0.000006567 0.000019030 + 85 1 0.000000511 0.000008695 -0.000006392 + 86 6 0.000087445 -0.000054487 0.000022594 + 87 8 -0.000082195 0.000058053 -0.000007872 + 88 6 0.000016571 -0.000053872 0.000002391 + 89 1 -0.000002488 0.000006035 0.000008618 + 90 1 -0.000012255 0.000007476 0.000001519 + 91 6 0.000011108 -0.000014289 0.000001781 + 92 1 -0.000000144 -0.000000165 -0.000002183 + 93 1 -0.000000930 -0.000010106 -0.000009164 + 94 1 0.000011379 0.000000630 0.000003340 + 95 8 0.000006221 0.000004025 0.000005057 + 96 6 0.000061778 -0.000117481 0.000074742 + 97 6 0.000003894 0.000064618 -0.000079593 + 98 6 -0.000073412 0.000004878 -0.000034338 + 99 6 0.000023379 0.000018804 0.000063825 + 100 1 0.000008213 0.000003713 0.000025603 + 101 6 -0.000014971 -0.000012357 0.000000547 + 102 1 0.000030110 0.000003630 0.000001752 + 103 6 0.000016915 -0.000069371 -0.000071639 + 104 6 0.000047052 0.000031054 -0.000031266 + 105 1 0.000006257 -0.000003901 0.000007219 + 106 6 -0.000000822 0.000026622 -0.000002630 + 107 1 -0.000002880 -0.000001676 -0.000042677 + 108 6 -0.000018588 -0.000026029 -0.000005697 + 109 6 0.000005724 0.000007888 0.000010540 + 110 1 0.000001832 -0.000013496 -0.000010895 + 111 1 0.000008838 0.000008161 0.000006341 + 112 1 -0.000009024 -0.000009354 -0.000008259 + 113 6 0.000007300 0.000061428 0.000098233 + 114 1 0.000007267 -0.000009021 0.000011998 + 115 16 -0.000034370 0.000077892 -0.000033009 + 116 6 0.004207961 0.010478567 0.005922356 + 117 1 -0.000008262 0.000047369 0.000053152 + 118 8 -0.000113414 -0.000075487 -0.000077670 + 119 6 -0.004374947 -0.010167268 -0.005544215 + 120 1 -0.000012035 -0.000031445 0.000055159 + 121 6 0.003259691 0.014688654 0.001968137 + 122 6 -0.000159363 -0.000070811 -0.000012334 + 123 1 0.000039128 0.000023360 0.000010800 + 124 1 0.000085901 0.000005240 -0.000021586 + 125 1 0.000028339 0.000032045 0.000025299 + 126 6 0.000281182 0.000134332 -0.000257917 + 127 1 -0.000059971 0.000074888 0.000086253 + 128 1 -0.029201463 -0.010953626 -0.007905516 + 129 1 -0.000064870 -0.000119299 -0.000002396 + 130 1 0.000080346 0.000007834 -0.000076721 + 131 6 -0.000038117 -0.000025256 0.000055467 + 132 6 -0.000020112 0.000050838 0.000042260 + 133 1 0.000016125 0.000002574 0.000016898 + 134 1 -0.000009160 -0.000002220 0.000004764 + 135 6 -0.000013293 -0.000021474 -0.000012264 + 136 6 0.000020439 0.000012185 0.000007175 + 137 1 -0.000003357 -0.000004914 0.000001146 + 138 1 0.000004004 -0.000001577 -0.000002616 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029201463 RMS 0.002360933 + Leave Link 716 at Fri Oct 8 00:35:18 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022574900 RMS 0.001096202 + Search for a local minimum. + Step number 56 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13421D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 + DE= -1.58D-05 DEPred=-1.00D-05 R= 1.58D+00 + TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 4.7475D-01 1.3225D-01 + Trust test= 1.58D+00 RLast= 4.41D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 + ITU= -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 + ITU= 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00183 0.00235 0.00262 0.00273 0.00276 + Eigenvalues --- 0.00323 0.00329 0.00388 0.00461 0.00472 + Eigenvalues --- 0.00506 0.00549 0.00607 0.00676 0.00689 + Eigenvalues --- 0.00799 0.00874 0.00879 0.00916 0.01013 + Eigenvalues --- 0.01167 0.01250 0.01345 0.01393 0.01410 + Eigenvalues --- 0.01433 0.01486 0.01509 0.01545 0.01648 + Eigenvalues --- 0.01714 0.01759 0.01781 0.01788 0.01792 + Eigenvalues --- 0.01804 0.01832 0.01849 0.01850 0.01858 + Eigenvalues --- 0.01926 0.01960 0.01965 0.02000 0.02001 + Eigenvalues --- 0.02011 0.02015 0.02029 0.02049 0.02069 + Eigenvalues --- 0.02087 0.02091 0.02105 0.02117 0.02122 + Eigenvalues --- 0.02125 0.02135 0.02137 0.02145 0.02150 + Eigenvalues --- 0.02153 0.02158 0.02166 0.02171 0.02175 + Eigenvalues --- 0.02178 0.02184 0.02194 0.02212 0.02245 + Eigenvalues --- 0.02257 0.02263 0.02281 0.02378 0.02509 + Eigenvalues --- 0.02665 0.02768 0.02867 0.02914 0.03111 + Eigenvalues --- 0.03168 0.03290 0.03573 0.03606 0.03676 + Eigenvalues --- 0.03900 0.04017 0.04040 0.04165 0.04218 + Eigenvalues --- 0.04254 0.04491 0.04571 0.04653 0.04719 + Eigenvalues --- 0.04786 0.04796 0.04872 0.04900 0.05024 + Eigenvalues --- 0.05066 0.05103 0.05124 0.05167 0.05232 + Eigenvalues --- 0.05307 0.05323 0.05354 0.05357 0.05414 + Eigenvalues --- 0.05416 0.05463 0.05478 0.05542 0.05568 + Eigenvalues --- 0.05573 0.05592 0.05656 0.05679 0.05695 + Eigenvalues --- 0.05750 0.05781 0.05789 0.05802 0.05819 + Eigenvalues --- 0.05910 0.06090 0.06100 0.06327 0.06393 + Eigenvalues --- 0.06493 0.06704 0.06842 0.06892 0.06986 + Eigenvalues --- 0.06999 0.07108 0.07217 0.07553 0.07593 + Eigenvalues --- 0.07899 0.07952 0.07956 0.08091 0.08309 + Eigenvalues --- 0.08414 0.08474 0.08543 0.08827 0.09130 + Eigenvalues --- 0.09325 0.09472 0.09914 0.10150 0.10811 + Eigenvalues --- 0.11047 0.11240 0.11449 0.11749 0.11867 + Eigenvalues --- 0.12010 0.12456 0.13387 0.13633 0.13822 + Eigenvalues --- 0.14432 0.14964 0.15347 0.15642 0.15760 + Eigenvalues --- 0.15874 0.15934 0.15955 0.15982 0.15983 + Eigenvalues --- 0.15984 0.15985 0.15991 0.15992 0.15994 + Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16012 + Eigenvalues --- 0.16014 0.16028 0.16031 0.16037 0.16048 + Eigenvalues --- 0.16055 0.16078 0.16086 0.16104 0.16123 + Eigenvalues --- 0.16436 0.16732 0.17384 0.18301 0.18810 + Eigenvalues --- 0.19026 0.19117 0.19961 0.20267 0.20523 + Eigenvalues --- 0.21199 0.21654 0.21932 0.21997 0.22003 + Eigenvalues --- 0.22010 0.22249 0.22328 0.22426 0.22668 + Eigenvalues --- 0.22709 0.22790 0.23463 0.23502 0.23541 + Eigenvalues --- 0.23696 0.23918 0.24072 0.24334 0.24398 + Eigenvalues --- 0.24643 0.24698 0.24766 0.24807 0.24916 + Eigenvalues --- 0.24973 0.25032 0.25230 0.25429 0.25542 + Eigenvalues --- 0.26022 0.26434 0.26550 0.26956 0.27427 + Eigenvalues --- 0.27837 0.28296 0.28542 0.28630 0.28686 + Eigenvalues --- 0.28812 0.29039 0.29083 0.29302 0.29363 + Eigenvalues --- 0.29455 0.29624 0.30022 0.30467 0.31119 + Eigenvalues --- 0.31558 0.31703 0.32400 0.33037 0.33152 + Eigenvalues --- 0.33521 0.33529 0.33602 0.33658 0.33710 + Eigenvalues --- 0.33766 0.33870 0.33875 0.33876 0.33886 + Eigenvalues --- 0.33903 0.33909 0.33926 0.33931 0.33943 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34023 0.34054 0.34069 0.34098 0.34108 + Eigenvalues --- 0.34126 0.34130 0.34136 0.34148 0.34158 + Eigenvalues --- 0.34179 0.34207 0.34211 0.34234 0.34265 + Eigenvalues --- 0.34292 0.34336 0.34346 0.34366 0.34425 + Eigenvalues --- 0.34517 0.34565 0.34622 0.34663 0.34755 + Eigenvalues --- 0.34840 0.34887 0.34894 0.34900 0.34924 + Eigenvalues --- 0.34935 0.34958 0.34984 0.34989 0.35007 + Eigenvalues --- 0.35015 0.35022 0.35047 0.35068 0.35118 + Eigenvalues --- 0.35119 0.35169 0.35265 0.35290 0.35513 + Eigenvalues --- 0.35519 0.35591 0.35612 0.35947 0.36120 + Eigenvalues --- 0.36587 0.36659 0.36735 0.36935 0.37161 + Eigenvalues --- 0.37580 0.38712 0.39073 0.39386 0.39427 + Eigenvalues --- 0.39874 0.39950 0.40252 0.40430 0.40793 + Eigenvalues --- 0.40946 0.41125 0.41853 0.41948 0.42031 + Eigenvalues --- 0.42145 0.42554 0.42712 0.42761 0.43132 + Eigenvalues --- 0.43351 0.43963 0.44233 0.44713 0.45644 + Eigenvalues --- 0.46101 0.46462 0.46961 0.47352 0.47706 + Eigenvalues --- 0.47843 0.47901 0.48264 0.48549 0.49030 + Eigenvalues --- 0.49088 0.49149 0.49685 0.50145 0.52661 + Eigenvalues --- 0.53714 0.54643 0.55463 0.57192 0.58696 + Eigenvalues --- 0.71540 0.77550 0.92955 0.95372 1.02182 + Eigenvalues --- 1.59690 2.80423 4.55128 7.46542 18.42978 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 + RFO step: Lambda=-1.23264986D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.58D-05 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1088391309D-02 NUsed=10 OKEnD=T EnDIS=F + InvSVX: RCond= 1.11D-06 Info= 0 Equed=N FErr= 2.00D-11 BErr= 6.99D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.14123 0.32822 0.04634 -0.90726 -0.89879 + RFO-DIIS coefs: 2.40798 -0.78475 -0.62379 0.17795 0.11287 + Iteration 1 RMS(Cart)= 0.00329205 RMS(Int)= 0.00000376 + Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000347 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 + Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000075 + Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000083 + ITry= 1 IFail=0 DXMaxC= 1.72D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63149 0.00007 -0.00002 0.00003 0.00001 2.63150 + R2 2.64321 0.00001 -0.00001 -0.00002 -0.00003 2.64318 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64106 -0.00010 0.00001 -0.00003 -0.00002 2.64104 + R5 2.05588 0.00000 -0.00001 0.00001 0.00000 2.05588 + R6 2.64730 -0.00056 0.00008 -0.00002 0.00006 2.64737 + R7 2.59187 -0.00079 -0.00001 -0.00003 -0.00004 2.59183 + R8 2.64336 -0.00001 -0.00006 0.00001 -0.00005 2.64331 + R9 2.86254 0.00022 -0.00003 0.00008 0.00005 2.86259 + R10 2.63175 0.00008 0.00000 0.00000 0.00000 2.63175 + R11 2.05132 -0.00001 -0.00002 -0.00001 -0.00003 2.05129 + R12 2.05680 0.00001 0.00001 -0.00002 0.00000 2.05680 + R13 2.71640 -0.00033 0.00008 -0.00001 0.00008 2.71648 + R14 2.07269 -0.00002 0.00005 -0.00005 0.00000 2.07269 + R15 2.06548 0.00000 -0.00001 0.00002 0.00001 2.06549 + R16 2.87338 0.00039 -0.00016 -0.00001 -0.00017 2.87321 + R17 5.43708 -0.00536 0.00042 -0.00138 -0.00094 5.43614 + R18 3.96841 -0.00686 -0.00001 0.00000 0.00000 3.96842 + R19 5.01374 0.00424 0.00016 -0.00032 -0.00017 5.01358 + R20 3.96843 0.02257 0.00001 0.00000 0.00000 3.96843 + R21 2.56169 0.00016 0.00066 -0.00001 0.00065 2.56234 + R22 2.56787 -0.00025 -0.00053 0.00004 -0.00048 2.56739 + R23 3.20889 0.00006 0.00000 0.00006 0.00006 3.20895 + R24 1.91939 0.00000 0.00005 -0.00004 0.00000 1.91939 + R25 2.74111 -0.00002 0.00004 0.00002 0.00006 2.74116 + R26 1.92310 0.00006 -0.00011 0.00019 0.00008 1.92318 + R27 2.76491 -0.00009 -0.00011 0.00021 0.00009 2.76500 + R28 2.91105 -0.00005 0.00020 -0.00011 0.00009 2.91114 + R29 2.06075 -0.00002 0.00000 -0.00005 -0.00004 2.06070 + R30 2.91933 -0.00014 -0.00004 0.00003 -0.00001 2.91933 + R31 2.88363 0.00003 0.00005 -0.00004 0.00001 2.88365 + R32 2.08147 0.00004 -0.00004 0.00003 -0.00001 2.08146 + R33 2.07419 0.00001 -0.00004 0.00003 0.00000 2.07419 + R34 2.88383 0.00004 -0.00006 0.00000 -0.00006 2.88377 + R35 2.07327 -0.00001 -0.00001 -0.00002 -0.00003 2.07324 + R36 2.07198 0.00002 0.00004 0.00001 0.00005 2.07203 + R37 2.90993 -0.00003 0.00013 -0.00002 0.00011 2.91004 + R38 2.88645 0.00014 -0.00006 0.00006 0.00000 2.88646 + R39 2.07446 0.00000 0.00001 -0.00001 0.00000 2.07446 + R40 2.08062 0.00000 -0.00001 0.00001 0.00000 2.08062 + R41 2.07440 0.00000 0.00001 0.00000 0.00001 2.07440 + R42 2.08147 0.00000 0.00000 0.00000 -0.00001 2.08147 + R43 2.05939 0.00001 -0.00007 0.00007 0.00000 2.05939 + R44 2.89951 -0.00026 -0.00025 -0.00004 -0.00029 2.89922 + R45 2.94745 0.00009 0.00015 0.00015 0.00031 2.94775 + R46 2.34785 0.00008 0.00011 0.00007 0.00018 2.34803 + R47 2.54009 -0.00016 0.00010 -0.00010 0.00000 2.54009 + R48 2.90330 -0.00005 0.00003 -0.00006 -0.00003 2.90327 + R49 2.90038 -0.00008 0.00003 -0.00003 0.00000 2.90037 + R50 2.90437 0.00002 0.00010 -0.00005 0.00005 2.90443 + R51 2.07389 0.00001 -0.00002 -0.00001 -0.00003 2.07386 + R52 2.07391 0.00001 0.00001 -0.00001 0.00000 2.07391 + R53 2.07349 0.00000 -0.00002 0.00001 0.00000 2.07349 + R54 2.07424 -0.00013 0.00007 -0.00011 -0.00004 2.07420 + R55 2.06712 0.00000 -0.00004 0.00005 0.00002 2.06714 + R56 2.07459 0.00000 -0.00004 0.00002 -0.00002 2.07456 + R57 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R58 2.07160 -0.00001 -0.00003 0.00000 -0.00004 2.07156 + R59 2.07422 0.00000 0.00001 0.00000 0.00001 2.07423 + R60 3.53951 0.00003 -0.00582 -0.00123 -0.00705 3.53246 + R61 2.93626 -0.00003 -0.00002 -0.00011 -0.00012 2.93613 + R62 2.82505 -0.00024 0.00010 0.00000 0.00010 2.82514 + R63 2.89627 0.00005 -0.00015 0.00013 -0.00001 2.89625 + R64 2.89352 0.00000 0.00002 -0.00006 -0.00005 2.89347 + R65 2.88501 0.00005 0.00002 -0.00002 -0.00001 2.88500 + R66 2.07466 -0.00001 0.00003 -0.00007 -0.00004 2.07462 + R67 2.06692 0.00002 -0.00004 0.00005 0.00001 2.06694 + R68 2.79305 -0.00004 0.00018 -0.00001 0.00017 2.79322 + R69 2.88378 0.00009 0.00002 -0.00007 -0.00005 2.88373 + R70 2.07594 -0.00001 0.00006 -0.00003 0.00003 2.07597 + R71 2.06770 0.00000 -0.00001 0.00001 0.00000 2.06770 + R72 2.06966 0.00000 -0.00003 0.00002 -0.00001 2.06966 + R73 2.07121 0.00001 -0.00001 0.00000 -0.00001 2.07120 + R74 2.06368 0.00001 0.00009 -0.00007 0.00001 2.06369 + R75 2.07093 0.00000 -0.00001 0.00001 0.00001 2.07094 + R76 2.07188 0.00000 -0.00002 0.00001 -0.00001 2.07187 + R77 2.60526 0.00006 0.00002 0.00001 0.00003 2.60530 + R78 2.69090 -0.00003 -0.00003 -0.00005 -0.00007 2.69083 + R79 2.68090 0.00002 0.00001 -0.00006 -0.00005 2.68086 + R80 2.05370 0.00000 0.00000 0.00000 0.00000 2.05370 + R81 2.59563 -0.00001 0.00002 0.00001 0.00003 2.59566 + R82 2.05345 0.00002 -0.00004 0.00004 0.00001 2.05346 + R83 2.70134 0.00002 -0.00003 0.00002 -0.00001 2.70133 + R84 2.68554 0.00002 0.00005 0.00000 0.00006 2.68559 + R85 2.68251 -0.00003 -0.00007 0.00001 -0.00007 2.68244 + R86 2.05851 0.00001 -0.00002 0.00001 -0.00002 2.05849 + R87 2.68085 0.00001 0.00005 0.00000 0.00005 2.68090 + R88 2.61374 0.00018 0.00001 -0.00002 -0.00001 2.61372 + R89 2.65018 0.00005 -0.00015 0.00009 -0.00005 2.65012 + R90 2.78044 0.00021 -0.00003 0.00008 0.00005 2.78049 + R91 2.63786 0.00008 -0.00003 -0.00001 -0.00004 2.63782 + R92 2.78720 -0.00003 -0.00001 0.00001 0.00000 2.78720 + R93 2.59504 -0.00012 -0.00001 0.00003 0.00002 2.59506 + R94 2.82232 0.00001 -0.00008 0.00008 0.00001 2.82233 + R95 2.69207 -0.00011 0.00006 -0.00001 0.00005 2.69211 + R96 2.76629 0.00003 0.00003 0.00000 0.00003 2.76632 + R97 2.04734 0.00000 0.00001 0.00000 0.00000 2.04735 + R98 2.06968 0.00000 -0.00002 0.00001 -0.00001 2.06967 + R99 2.07168 0.00001 0.00004 -0.00001 0.00003 2.07171 + R100 2.07146 0.00000 0.00002 0.00000 0.00002 2.07148 + R101 2.55198 0.00001 -0.00005 0.00003 -0.00001 2.55197 + R102 2.30788 -0.00001 -0.00002 0.00002 0.00000 2.30788 + R103 2.72699 0.00004 0.00000 0.00004 0.00004 2.72703 + R104 2.07444 0.00000 0.00002 0.00000 0.00002 2.07446 + R105 2.07008 -0.00001 0.00000 -0.00001 -0.00001 2.07007 + R106 2.85701 0.00001 0.00003 -0.00003 0.00000 2.85701 + R107 2.07330 0.00000 -0.00001 0.00001 0.00000 2.07330 + R108 2.07074 0.00000 -0.00002 0.00000 -0.00002 2.07071 + R109 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 + R110 2.61010 -0.00007 0.00003 -0.00007 -0.00004 2.61006 + R111 2.68891 -0.00003 -0.00015 0.00006 -0.00010 2.68881 + R112 2.67117 -0.00010 -0.00015 0.00004 -0.00011 2.67106 + R113 2.04857 -0.00001 -0.00004 -0.00004 -0.00008 2.04849 + R114 2.59856 0.00007 0.00006 0.00000 0.00007 2.59863 + R115 2.05547 -0.00002 0.00003 -0.00004 -0.00002 2.05545 + R116 2.68433 0.00004 0.00002 0.00000 0.00002 2.68435 + R117 2.70401 -0.00003 0.00009 -0.00007 0.00002 2.70403 + R118 2.68537 0.00009 -0.00009 0.00005 -0.00004 2.68533 + R119 2.05816 0.00000 0.00002 -0.00001 0.00001 2.05817 + R120 2.59879 -0.00002 0.00001 -0.00004 -0.00003 2.59875 + R121 2.05151 0.00003 -0.00003 -0.00002 -0.00005 2.05146 + R122 2.68409 0.00001 -0.00002 0.00003 0.00001 2.68410 + R123 2.67819 0.00003 0.00003 -0.00001 0.00001 2.67821 + R124 2.05650 0.00001 0.00000 0.00001 0.00001 2.05651 + R125 2.60333 0.00003 -0.00001 0.00001 0.00001 2.60333 + R126 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 + R127 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 + R128 2.06941 0.00001 0.00002 -0.00001 0.00001 2.06942 + R129 2.07242 0.00002 0.00004 -0.00001 0.00004 2.07246 + R130 2.65994 0.00000 -0.00005 0.00010 0.00005 2.65999 + R131 3.02356 -0.01185 0.00000 0.00000 0.00000 3.02356 + R132 1.85227 0.00010 0.00001 0.00020 0.00022 1.85248 + R133 2.05997 -0.00006 0.00022 -0.00018 0.00003 2.06000 + R134 2.85319 0.00271 0.00030 -0.00042 -0.00013 2.85306 + R135 2.83709 0.00001 -0.00002 0.00001 -0.00001 2.83708 + R136 2.86120 0.00319 -0.00030 0.00013 -0.00017 2.86103 + R137 2.06821 -0.00001 0.00002 -0.00001 0.00001 2.06822 + R138 2.08059 -0.00002 -0.00007 0.00001 -0.00006 2.08053 + R139 2.06430 0.00004 -0.00002 0.00004 0.00002 2.06432 + R140 2.06591 0.00003 0.00008 0.00003 0.00011 2.06602 + R141 2.07057 -0.00297 -0.00029 0.00005 -0.00023 2.07034 + R142 2.06418 0.00000 -0.00002 -0.00001 -0.00003 2.06415 + R143 2.60035 -0.00004 -0.00005 -0.00001 -0.00006 2.60029 + R144 2.05104 -0.00002 0.00004 -0.00005 -0.00001 2.05103 + R145 2.05632 0.00001 0.00001 -0.00002 -0.00001 2.05631 + R146 2.67561 0.00002 0.00002 0.00000 0.00002 2.67563 + R147 2.60243 0.00000 0.00001 -0.00003 -0.00002 2.60240 + R148 2.05865 0.00000 0.00000 -0.00001 -0.00001 2.05864 + R149 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 + A1 2.09683 -0.00004 -0.00003 0.00003 0.00000 2.09683 + A2 2.08728 0.00002 0.00008 -0.00004 0.00004 2.08732 + A3 2.09889 0.00002 -0.00005 0.00001 -0.00004 2.09885 + A4 2.08641 -0.00018 -0.00005 0.00001 -0.00004 2.08637 + A5 2.12367 0.00008 0.00010 -0.00005 0.00005 2.12372 + A6 2.07300 0.00010 -0.00005 0.00004 -0.00001 2.07298 + A7 2.11285 0.00033 0.00009 -0.00005 0.00005 2.11289 + A8 2.06451 0.00082 -0.00015 0.00010 -0.00005 2.06446 + A9 2.10572 -0.00115 0.00006 -0.00005 0.00000 2.10573 + A10 2.06789 -0.00007 -0.00010 0.00004 -0.00006 2.06783 + A11 2.11176 -0.00003 -0.00004 0.00010 0.00006 2.11182 + A12 2.09934 0.00011 0.00011 -0.00010 0.00001 2.09935 + A13 2.11142 -0.00003 0.00002 0.00000 0.00002 2.11144 + A14 2.06587 0.00001 -0.00035 0.00017 -0.00018 2.06569 + A15 2.10589 0.00001 0.00033 -0.00017 0.00016 2.10605 + A16 2.09026 -0.00001 0.00005 -0.00004 0.00001 2.09027 + A17 2.09927 0.00001 -0.00013 0.00005 -0.00008 2.09919 + A18 2.09364 0.00000 0.00008 -0.00001 0.00006 2.09370 + A19 1.95833 -0.00107 0.00002 0.00002 0.00005 1.95838 + A20 1.89118 0.00010 -0.00008 0.00007 0.00000 1.89118 + A21 1.85166 -0.00019 -0.00011 -0.00002 -0.00013 1.85152 + A22 1.97164 0.00013 0.00009 0.00001 0.00009 1.97174 + A23 1.90196 0.00004 -0.00005 0.00017 0.00012 1.90208 + A24 1.89553 -0.00016 0.00011 -0.00029 -0.00018 1.89535 + A25 1.94999 0.00008 0.00003 0.00008 0.00011 1.95010 + A26 0.96613 0.00112 -0.00020 0.00014 -0.00006 0.96606 + A27 1.98704 -0.00010 0.00075 -0.00046 0.00029 1.98734 + A28 2.14129 0.00011 -0.00028 0.00020 -0.00008 2.14121 + A29 2.15483 -0.00002 -0.00046 0.00026 -0.00021 2.15462 + A30 2.05490 -0.00008 -0.00037 -0.00016 -0.00058 2.05432 + A31 2.17618 -0.00010 -0.00115 0.00044 -0.00076 2.17543 + A32 2.04305 0.00016 0.00073 -0.00040 0.00028 2.04333 + A33 1.99826 -0.00009 0.00102 -0.00056 0.00045 1.99871 + A34 2.19380 0.00064 -0.00042 0.00035 -0.00007 2.19372 + A35 1.97296 -0.00040 0.00028 0.00004 0.00032 1.97328 + A36 1.87570 -0.00014 -0.00031 -0.00004 -0.00034 1.87536 + A37 1.86557 0.00018 -0.00030 0.00014 -0.00016 1.86542 + A38 1.94107 -0.00007 0.00037 0.00029 0.00066 1.94174 + A39 1.90955 0.00005 0.00018 -0.00024 -0.00007 1.90949 + A40 1.94592 0.00012 0.00018 -0.00007 0.00012 1.94603 + A41 1.92361 -0.00014 -0.00015 -0.00008 -0.00023 1.92338 + A42 1.98623 -0.00009 0.00021 -0.00019 0.00001 1.98624 + A43 1.89441 0.00001 -0.00004 0.00013 0.00010 1.89450 + A44 1.88226 0.00003 -0.00001 -0.00011 -0.00012 1.88214 + A45 1.89565 -0.00001 0.00007 -0.00005 0.00002 1.89566 + A46 1.94362 0.00008 -0.00012 0.00017 0.00005 1.94367 + A47 1.85678 -0.00002 -0.00013 0.00008 -0.00006 1.85673 + A48 1.94142 0.00007 0.00001 0.00003 0.00004 1.94146 + A49 1.89993 -0.00005 0.00002 0.00001 0.00003 1.89996 + A50 1.97126 -0.00004 0.00041 -0.00015 0.00026 1.97152 + A51 1.85241 -0.00001 0.00001 -0.00005 -0.00004 1.85237 + A52 1.88570 0.00001 -0.00018 0.00008 -0.00010 1.88560 + A53 1.90923 0.00002 -0.00030 0.00008 -0.00021 1.90902 + A54 1.92104 0.00003 -0.00007 0.00003 -0.00003 1.92101 + A55 1.91211 -0.00002 -0.00007 0.00003 -0.00005 1.91206 + A56 1.91901 0.00001 0.00001 -0.00001 0.00000 1.91901 + A57 1.93650 0.00001 0.00011 -0.00005 0.00006 1.93656 + A58 1.91260 -0.00003 -0.00003 0.00001 -0.00002 1.91259 + A59 1.86175 0.00001 0.00005 -0.00001 0.00004 1.86180 + 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 00:35:47 2021, MaxMem= 4294967296 cpu: 415.3 elap: 28.5 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.74D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.055329 -5.575405 -2.054149 + 2 6 0 -3.363522 -4.527002 -2.917290 + 3 6 0 -2.738338 -3.288579 -2.747958 + 4 6 0 -1.793306 -3.088719 -1.733283 + 5 6 0 -1.518086 -4.146504 -0.860401 + 6 6 0 -2.143177 -5.381779 -1.011614 + 7 1 0 -3.543042 -6.539927 -2.184187 + 8 1 0 -4.092866 -4.640497 -3.716511 + 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Rotational constants (GHZ): 0.0373761 0.0354952 0.0301540 + Leave Link 202 at Fri Oct 8 00:35:47 2021, MaxMem= 4294967296 cpu: 5.6 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13262.6621121927 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4032828448 Hartrees. + Nuclear repulsion after empirical dispersion term = 13262.2588293479 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7239 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 629 + GePol: Fraction of low-weight points (<1% of avg) = 8.69% + GePol: Cavity surface area = 896.074 Ang**2 + GePol: Cavity volume = 1287.971 Ang**3 + Leave Link 301 at Fri Oct 8 00:35:48 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1214 1200 1201 1207 1214 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 00:36:01 2021, MaxMem= 4294967296 cpu: 207.3 elap: 13.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 00:36:03 2021, MaxMem= 4294967296 cpu: 12.1 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000193 -0.000492 0.000308 Ang= -0.07 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Fri Oct 8 00:36:14 2021, MaxMem= 4294967296 cpu: 159.5 elap: 11.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157209363. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.16D-14 for 7216. + Iteration 1 A*A^-1 deviation from orthogonality is 6.39D-15 for 7216 1484. + Iteration 1 A^-1*A deviation from unit magnitude is 2.16D-14 for 7216. + Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 5575 2716. + E= -3705.21561216365 + DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21561216365 IErMin= 1 ErrMin= 1.07D-04 + ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 3.17D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=9.02D-06 MaxDP=8.24D-04 OVMax= 7.83D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.02D-06 CP: 1.00D+00 + E= -3705.21566158969 Delta-E= -0.000049426031 Rises=F Damp=F + DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21566158969 IErMin= 2 ErrMin= 1.08D-05 + ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 3.17D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.528D-01 0.105D+01 + Coeff: -0.528D-01 0.105D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=2.40D-04 DE=-4.94D-05 OVMax= 3.06D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.49D-06 CP: 1.00D+00 1.04D+00 + E= -3705.21566140135 Delta-E= 0.000000188338 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -3705.21566158969 IErMin= 2 ErrMin= 1.08D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-07 BMatP= 4.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.670D+00 0.373D+00 + Coeff: -0.424D-01 0.670D+00 0.373D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.91D-07 MaxDP=2.07D-04 DE= 1.88D-07 OVMax= 2.61D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.70D-07 CP: 1.00D+00 1.05D+00 4.99D-01 + E= -3705.21566220243 Delta-E= -0.000000801087 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21566220243 IErMin= 4 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 4.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-01 0.209D+00 0.187D+00 0.618D+00 + Coeff: -0.143D-01 0.209D+00 0.187D+00 0.618D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=4.57D-05 DE=-8.01D-07 OVMax= 6.36D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.93D-07 CP: 1.00D+00 1.06D+00 5.20D-01 8.06D-01 + E= -3705.21566222203 Delta-E= -0.000000019591 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21566222203 IErMin= 5 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-09 BMatP= 3.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-02 0.396D-01 0.665D-01 0.391D+00 0.506D+00 + Coeff: -0.315D-02 0.396D-01 0.665D-01 0.391D+00 0.506D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=9.74D-08 MaxDP=1.39D-05 DE=-1.96D-08 OVMax= 2.30D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.23D-08 CP: 1.00D+00 1.06D+00 5.34D-01 8.66D-01 6.57D-01 + E= -3705.21566222946 Delta-E= -0.000000007432 Rises=F Damp=F + DIIS: error= 4.28D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21566222946 IErMin= 6 ErrMin= 4.28D-07 + ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 9.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-03-0.270D-02 0.155D-01 0.144D+00 0.273D+00 0.571D+00 + Coeff: -0.141D-03-0.270D-02 0.155D-01 0.144D+00 0.273D+00 0.571D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.25D-08 MaxDP=4.09D-06 DE=-7.43D-09 OVMax= 7.35D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.89D-08 CP: 1.00D+00 1.06D+00 5.36D-01 8.81D-01 6.89D-01 + CP: 6.07D-01 + E= -3705.21566223072 Delta-E= -0.000000001266 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21566223072 IErMin= 7 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-11 BMatP= 6.17D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-03-0.674D-02 0.157D-02 0.413D-01 0.106D+00 0.344D+00 + Coeff-Com: 0.514D+00 + Coeff: 0.290D-03-0.674D-02 0.157D-02 0.413D-01 0.106D+00 0.344D+00 + Coeff: 0.514D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=1.56D-06 DE=-1.27D-09 OVMax= 2.87D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.57D-09 CP: 1.00D+00 1.06D+00 5.37D-01 8.81D-01 6.90D-01 + CP: 6.68D-01 5.51D-01 + E= -3705.21566223064 Delta-E= 0.000000000087 Rises=F Damp=F + DIIS: error= 4.08D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -3705.21566223072 IErMin= 8 ErrMin= 4.08D-08 + ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 9.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-03-0.322D-02-0.357D-03 0.987D-02 0.325D-01 0.130D+00 + Coeff-Com: 0.266D+00 0.564D+00 + Coeff: 0.155D-03-0.322D-02-0.357D-03 0.987D-02 0.325D-01 0.130D+00 + Coeff: 0.266D+00 0.564D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.42D-09 MaxDP=3.25D-07 DE= 8.73D-11 OVMax= 5.88D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21566223 A.U. after 8 cycles + NFock= 8 Conv=0.34D-08 -V/T= 2.0042 + KE= 3.689842729189D+03 PE=-3.518579615560D+04 EE= 1.452847893483D+04 + Leave Link 502 at Fri Oct 8 00:54:50 2021, MaxMem= 4294967296 cpu: 16706.5 elap: 1115.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 268 + Leave Link 701 at Fri Oct 8 00:55:14 2021, MaxMem= 4294967296 cpu: 370.9 elap: 24.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 00:55:14 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 00:59:17 2021, MaxMem= 4294967296 cpu: 3813.1 elap: 243.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54211944D+00 6.23880376D-02-1.52224990D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000022600 -0.000024300 -0.000061987 + 2 6 -0.000009226 0.000068958 -0.000013527 + 3 6 0.000091633 -0.000038094 0.000059829 + 4 6 0.000052864 -0.000029573 -0.000048446 + 5 6 -0.000051069 0.000066792 -0.000031245 + 6 6 0.000050129 -0.000036880 0.000010323 + 7 1 0.000002056 0.000001011 0.000000850 + 8 1 0.000002935 -0.000010784 -0.000002392 + 9 1 -0.000033186 -0.000024133 0.000000122 + 10 1 -0.000008660 -0.000006071 -0.000017968 + 11 8 -0.000065855 0.000002889 -0.000009967 + 12 6 0.000045888 0.000041088 -0.000070710 + 13 1 -0.000052180 -0.000020405 -0.000004233 + 14 1 -0.000011287 -0.000021293 0.000015390 + 15 17 0.025992291 -0.003974767 0.005882995 + 16 6 -0.000044361 -0.000038662 0.000051468 + 17 7 0.000100280 -0.000185424 0.000021257 + 18 1 -0.000126509 0.000043745 -0.000000539 + 19 7 0.000020525 0.000020832 0.000003837 + 20 1 -0.000006130 -0.000020050 0.000055398 + 21 6 -0.000025891 -0.000024219 -0.000021485 + 22 6 0.000021822 0.000007728 -0.000001030 + 23 1 -0.000009744 0.000004782 0.000015406 + 24 6 -0.000017953 -0.000010339 -0.000027612 + 25 6 0.000012671 -0.000003955 -0.000010154 + 26 1 0.000013630 -0.000028055 0.000028052 + 27 1 0.000009957 -0.000005386 -0.000008179 + 28 6 0.000008364 -0.000012362 0.000005088 + 29 1 -0.000003469 0.000002141 0.000004711 + 30 1 -0.000005324 -0.000007080 0.000018905 + 31 1 -0.000011816 -0.000002065 -0.000001369 + 32 1 0.000001839 -0.000001896 -0.000003236 + 33 1 0.000001301 0.000000468 0.000003064 + 34 1 -0.000000862 0.000000501 -0.000000507 + 35 6 -0.000052401 0.000079375 -0.000120930 + 36 1 0.000043470 -0.000001080 -0.000021778 + 37 6 0.000313905 -0.000039493 -0.000054519 + 38 6 0.000073473 0.000009602 -0.000012179 + 39 6 -0.000029844 -0.000017803 0.000043576 + 40 1 -0.000003424 -0.000013522 -0.000009027 + 41 1 -0.000012790 0.000003906 -0.000007504 + 42 1 0.000000434 -0.000005422 -0.000000702 + 43 6 -0.000027920 0.000013763 -0.000046386 + 44 1 0.000107061 0.000009045 -0.000045554 + 45 1 0.000027895 0.000016837 -0.000013714 + 46 1 0.000003875 0.000002007 0.000015242 + 47 6 -0.000014215 0.000017825 0.000006033 + 48 1 -0.000002682 -0.000001427 -0.000002836 + 49 1 0.000009484 -0.000000817 -0.000003582 + 50 1 0.000000730 -0.000003094 -0.000004584 + 51 8 -0.000304276 0.000172521 0.000144920 + 52 6 0.000056635 0.000045099 -0.000047660 + 53 6 0.000052565 0.000037312 -0.000022147 + 54 6 0.000029255 0.000018492 0.000035679 + 55 6 -0.000019587 -0.000017953 0.000033743 + 56 1 -0.000024456 0.000025503 0.000015094 + 57 1 -0.000027298 0.000003958 -0.000000258 + 58 1 -0.000010478 -0.000005567 0.000001415 + 59 1 -0.000008178 0.000001794 0.000000876 + 60 1 0.000008682 0.000002749 -0.000003864 + 61 1 -0.000003242 0.000007689 -0.000009124 + 62 7 -0.000107654 -0.000108447 -0.000020146 + 63 6 0.000013494 -0.000010892 0.000037916 + 64 1 0.000002347 -0.000006275 0.000010004 + 65 1 -0.000002399 0.000007881 -0.000002741 + 66 1 0.000002634 -0.000000523 0.000006260 + 67 6 -0.000023552 -0.000003073 0.000006822 + 68 6 -0.000001646 -0.000035391 0.000034258 + 69 6 0.000036864 0.000014922 0.000023880 + 70 6 0.000017183 0.000019451 0.000019677 + 71 1 -0.000011676 -0.000010492 0.000010871 + 72 6 -0.000030561 -0.000000182 0.000004140 + 73 1 0.000011721 0.000017539 -0.000006177 + 74 6 0.000005079 -0.000006036 0.000016694 + 75 1 -0.000008406 0.000011948 0.000001601 + 76 7 0.000062397 -0.000054207 -0.000034069 + 77 6 -0.000011101 0.000017549 0.000004799 + 78 6 -0.000009839 -0.000006941 -0.000047453 + 79 6 -0.000094734 0.000055498 -0.000073077 + 80 6 0.000030242 -0.000028470 0.000046845 + 81 1 0.000016135 0.000016418 -0.000004389 + 82 6 -0.000028108 0.000012790 -0.000004184 + 83 1 -0.000012471 0.000009560 -0.000000904 + 84 1 0.000010760 -0.000007220 -0.000011166 + 85 1 -0.000008483 0.000001410 0.000004217 + 86 6 -0.000053082 0.000022167 0.000028499 + 87 8 -0.000036361 0.000025000 -0.000015102 + 88 6 0.000003316 -0.000028719 0.000002726 + 89 1 0.000002648 0.000003565 0.000002242 + 90 1 -0.000011766 0.000004753 0.000004981 + 91 6 0.000013383 -0.000021201 -0.000001479 + 92 1 -0.000003642 -0.000000373 -0.000000292 + 93 1 0.000001195 -0.000013323 -0.000011203 + 94 1 0.000012333 0.000003662 0.000001394 + 95 8 0.000060362 -0.000025934 -0.000002583 + 96 6 0.000064866 -0.000088056 0.000052910 + 97 6 0.000009399 0.000067766 -0.000058862 + 98 6 -0.000042240 0.000008138 0.000012781 + 99 6 0.000021774 -0.000012531 0.000081808 + 100 1 0.000021991 0.000007542 0.000014266 + 101 6 -0.000032907 0.000013889 -0.000013387 + 102 1 0.000008990 0.000002030 -0.000007563 + 103 6 0.000031700 -0.000034133 -0.000041312 + 104 6 0.000048691 0.000003505 -0.000051855 + 105 1 0.000009242 -0.000007915 0.000007635 + 106 6 0.000004292 0.000020667 0.000001331 + 107 1 0.000011668 -0.000005882 -0.000037225 + 108 6 -0.000014290 -0.000020183 -0.000002481 + 109 6 0.000002871 0.000008926 0.000011591 + 110 1 -0.000001798 -0.000012685 -0.000007514 + 111 1 0.000008111 0.000006219 0.000005881 + 112 1 -0.000006089 -0.000006692 -0.000004548 + 113 6 0.000005407 0.000074986 0.000086190 + 114 1 -0.000008912 -0.000014685 0.000005201 + 115 16 0.000011487 0.000045970 -0.000027871 + 116 6 0.004164344 0.010500725 0.005846485 + 117 1 -0.000020828 0.000017585 0.000031900 + 118 8 -0.000125837 -0.000065219 -0.000062112 + 119 6 -0.004370217 -0.010244957 -0.005579690 + 120 1 -0.000010647 -0.000033116 0.000086981 + 121 6 0.003314539 0.014760361 0.001965939 + 122 6 -0.000130562 -0.000029329 -0.000006052 + 123 1 0.000032304 0.000004177 0.000007748 + 124 1 0.000064065 -0.000001818 -0.000031116 + 125 1 0.000026994 0.000026273 0.000026425 + 126 6 0.000057401 -0.000051615 -0.000216553 + 127 1 -0.000016602 0.000062958 0.000105409 + 128 1 -0.029122004 -0.010895724 -0.007968991 + 129 1 0.000003552 -0.000031950 -0.000015213 + 130 1 0.000041665 -0.000066400 -0.000064951 + 131 6 -0.000028017 -0.000008183 0.000051526 + 132 6 -0.000007178 0.000036722 0.000033691 + 133 1 0.000015749 -0.000001666 -0.000001231 + 134 1 -0.000007647 -0.000005031 0.000006698 + 135 6 -0.000006943 -0.000003592 0.000005852 + 136 6 0.000008347 0.000005704 0.000005202 + 137 1 0.000003371 -0.000004115 0.000004166 + 138 1 0.000004545 -0.000001515 -0.000004291 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029122004 RMS 0.002360490 + Leave Link 716 at Fri Oct 8 00:59:17 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022552192 RMS 0.001093697 + Search for a local minimum. + Step number 57 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12826D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 + DE= -8.26D-06 DEPred=-5.07D-06 R= 1.63D+00 + TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 4.7475D-01 7.6434D-02 + Trust test= 1.63D+00 RLast= 2.55D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 + ITU= -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 + ITU= 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00181 0.00227 0.00258 0.00274 0.00275 + Eigenvalues --- 0.00321 0.00330 0.00386 0.00417 0.00464 + Eigenvalues --- 0.00506 0.00553 0.00609 0.00681 0.00690 + Eigenvalues --- 0.00754 0.00866 0.00877 0.00929 0.01023 + Eigenvalues --- 0.01169 0.01245 0.01313 0.01381 0.01403 + Eigenvalues --- 0.01431 0.01487 0.01509 0.01530 0.01676 + Eigenvalues --- 0.01709 0.01746 0.01782 0.01788 0.01792 + Eigenvalues --- 0.01802 0.01831 0.01850 0.01852 0.01855 + Eigenvalues --- 0.01928 0.01960 0.01975 0.01999 0.02001 + Eigenvalues --- 0.02011 0.02016 0.02028 0.02049 0.02068 + Eigenvalues --- 0.02089 0.02094 0.02105 0.02115 0.02122 + Eigenvalues --- 0.02125 0.02134 0.02137 0.02140 0.02150 + Eigenvalues --- 0.02153 0.02158 0.02165 0.02171 0.02175 + Eigenvalues --- 0.02177 0.02184 0.02193 0.02207 0.02243 + Eigenvalues --- 0.02257 0.02259 0.02281 0.02380 0.02536 + Eigenvalues --- 0.02638 0.02772 0.02884 0.02910 0.03115 + Eigenvalues --- 0.03124 0.03252 0.03571 0.03603 0.03695 + Eigenvalues --- 0.03914 0.03994 0.04058 0.04154 0.04235 + Eigenvalues --- 0.04259 0.04486 0.04578 0.04629 0.04699 + Eigenvalues --- 0.04791 0.04806 0.04863 0.04878 0.05027 + Eigenvalues --- 0.05071 0.05101 0.05115 0.05165 0.05234 + Eigenvalues --- 0.05304 0.05337 0.05339 0.05362 0.05381 + Eigenvalues --- 0.05414 0.05463 0.05469 0.05541 0.05552 + Eigenvalues --- 0.05573 0.05596 0.05653 0.05680 0.05696 + Eigenvalues --- 0.05744 0.05752 0.05789 0.05799 0.05812 + Eigenvalues --- 0.05908 0.06049 0.06090 0.06304 0.06398 + Eigenvalues --- 0.06461 0.06635 0.06842 0.06887 0.07000 + Eigenvalues --- 0.07006 0.07105 0.07209 0.07576 0.07593 + Eigenvalues --- 0.07899 0.07952 0.07956 0.08077 0.08310 + Eigenvalues --- 0.08418 0.08492 0.08573 0.08824 0.09057 + Eigenvalues --- 0.09344 0.09492 0.09914 0.10131 0.10813 + Eigenvalues --- 0.11060 0.11239 0.11440 0.11756 0.11869 + Eigenvalues --- 0.12011 0.12450 0.13387 0.13631 0.13893 + Eigenvalues --- 0.14466 0.14959 0.15361 0.15622 0.15767 + Eigenvalues --- 0.15871 0.15925 0.15955 0.15976 0.15984 + Eigenvalues --- 0.15985 0.15987 0.15990 0.15992 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.15999 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16003 0.16006 0.16008 0.16010 + Eigenvalues --- 0.16016 0.16027 0.16031 0.16042 0.16045 + Eigenvalues --- 0.16055 0.16078 0.16083 0.16117 0.16137 + Eigenvalues --- 0.16424 0.16766 0.17163 0.18314 0.18692 + Eigenvalues --- 0.18944 0.19115 0.19989 0.20269 0.20499 + Eigenvalues --- 0.21153 0.21690 0.21929 0.21995 0.22005 + Eigenvalues --- 0.22010 0.22263 0.22324 0.22479 0.22675 + Eigenvalues --- 0.22727 0.22818 0.23389 0.23503 0.23541 + Eigenvalues --- 0.23701 0.23912 0.24066 0.24315 0.24388 + Eigenvalues --- 0.24657 0.24699 0.24761 0.24812 0.24922 + Eigenvalues --- 0.24940 0.25036 0.25220 0.25445 0.25534 + Eigenvalues --- 0.25941 0.26454 0.26511 0.26935 0.27425 + Eigenvalues --- 0.27837 0.28271 0.28541 0.28636 0.28690 + Eigenvalues --- 0.28813 0.29035 0.29076 0.29301 0.29364 + Eigenvalues --- 0.29456 0.29651 0.29991 0.30474 0.31106 + Eigenvalues --- 0.31260 0.31682 0.32446 0.32955 0.33153 + Eigenvalues --- 0.33521 0.33529 0.33600 0.33652 0.33703 + Eigenvalues --- 0.33765 0.33873 0.33876 0.33883 0.33886 + Eigenvalues --- 0.33905 0.33909 0.33926 0.33931 0.33943 + Eigenvalues --- 0.33949 0.33958 0.34008 0.34011 0.34012 + Eigenvalues --- 0.34023 0.34053 0.34063 0.34098 0.34108 + Eigenvalues --- 0.34126 0.34130 0.34132 0.34147 0.34158 + Eigenvalues --- 0.34177 0.34206 0.34211 0.34236 0.34259 + Eigenvalues --- 0.34294 0.34332 0.34347 0.34367 0.34430 + Eigenvalues --- 0.34518 0.34566 0.34618 0.34659 0.34752 + Eigenvalues --- 0.34781 0.34883 0.34889 0.34896 0.34900 + Eigenvalues --- 0.34926 0.34948 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35014 0.35018 0.35035 0.35061 0.35101 + Eigenvalues --- 0.35118 0.35171 0.35228 0.35296 0.35453 + Eigenvalues --- 0.35517 0.35589 0.35591 0.35872 0.36115 + Eigenvalues --- 0.36540 0.36652 0.36731 0.36867 0.37148 + Eigenvalues --- 0.37589 0.38709 0.39066 0.39398 0.39467 + Eigenvalues --- 0.39872 0.39982 0.40275 0.40437 0.40819 + Eigenvalues --- 0.40913 0.41201 0.41853 0.41954 0.42021 + Eigenvalues --- 0.42161 0.42560 0.42719 0.42764 0.43081 + Eigenvalues --- 0.43256 0.43951 0.44248 0.44656 0.45490 + Eigenvalues --- 0.46054 0.46440 0.46929 0.47147 0.47703 + Eigenvalues --- 0.47841 0.47906 0.48279 0.48560 0.49029 + Eigenvalues --- 0.49087 0.49150 0.49684 0.50106 0.51948 + Eigenvalues --- 0.53678 0.54599 0.55381 0.57169 0.58617 + Eigenvalues --- 0.69095 0.77245 0.92440 0.95348 1.03227 + Eigenvalues --- 1.58288 2.84357 4.48640 7.67912 18.07206 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 + RFO step: Lambda=-1.21190682D-05. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.26D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1240943950D-02 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 6.34D-07 Info= 0 Equed=N FErr= 2.49D-11 BErr= 1.01D-16 + DidBck=F Rises=F RFO-DIIS coefs: 1.84930 -0.56904 -0.52260 0.40477 -0.19129 + RFO-DIIS coefs: -0.73780 1.47138 -0.65152 -0.29773 0.24452 + Iteration 1 RMS(Cart)= 0.00561123 RMS(Int)= 0.00000411 + Iteration 2 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000204 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 + Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000039 + ITry= 1 IFail=0 DXMaxC= 2.72D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63150 0.00006 0.00007 0.00000 0.00006 2.63157 + R2 2.64318 0.00003 -0.00007 0.00001 -0.00006 2.64312 + R3 2.05718 0.00000 -0.00001 0.00000 0.00000 2.05718 + R4 2.64104 -0.00009 -0.00008 0.00003 -0.00006 2.64098 + R5 2.05588 0.00000 -0.00001 0.00000 0.00000 2.05588 + R6 2.64737 -0.00058 0.00012 -0.00004 0.00008 2.64745 + R7 2.59183 -0.00079 -0.00006 0.00000 -0.00006 2.59177 + R8 2.64331 0.00002 -0.00009 0.00003 -0.00006 2.64325 + R9 2.86259 0.00021 0.00000 0.00007 0.00007 2.86267 + R10 2.63175 0.00008 0.00004 0.00000 0.00004 2.63179 + R11 2.05129 0.00002 -0.00004 -0.00002 -0.00006 2.05123 + R12 2.05680 0.00002 0.00001 0.00000 0.00001 2.05682 + R13 2.71648 -0.00036 0.00016 -0.00005 0.00012 2.71659 + R14 2.07269 -0.00003 -0.00002 -0.00002 -0.00004 2.07265 + R15 2.06549 -0.00001 0.00001 -0.00002 -0.00001 2.06549 + R16 2.87321 0.00040 -0.00019 0.00009 -0.00011 2.87310 + R17 5.43614 -0.00535 -0.00076 -0.00084 -0.00160 5.43454 + R18 3.96842 -0.00686 0.00000 0.00000 0.00000 3.96842 + R19 5.01358 0.00428 -0.00027 0.00053 0.00025 5.01383 + R20 3.96843 0.02255 0.00001 0.00000 0.00000 3.96843 + R21 2.56234 -0.00007 0.00072 -0.00014 0.00059 2.56292 + R22 2.56739 -0.00009 -0.00062 0.00021 -0.00041 2.56698 + R23 3.20895 0.00004 0.00013 -0.00008 0.00005 3.20900 + R24 1.91939 -0.00001 0.00001 -0.00004 -0.00003 1.91936 + R25 2.74116 -0.00005 0.00002 0.00003 0.00005 2.74121 + R26 1.92318 0.00006 0.00009 0.00005 0.00014 1.92332 + R27 2.76500 -0.00010 -0.00010 0.00010 0.00000 2.76501 + R28 2.91114 -0.00006 0.00017 -0.00009 0.00008 2.91121 + R29 2.06070 -0.00001 -0.00006 0.00006 0.00000 2.06070 + R30 2.91933 -0.00020 -0.00003 0.00002 -0.00001 2.91932 + R31 2.88365 0.00002 0.00002 -0.00003 -0.00001 2.88363 + R32 2.08146 0.00004 0.00001 0.00000 0.00000 2.08146 + R33 2.07419 0.00001 0.00000 0.00001 0.00000 2.07419 + R34 2.88377 0.00004 -0.00007 0.00000 -0.00007 2.88370 + R35 2.07324 0.00000 -0.00002 0.00001 -0.00002 2.07322 + R36 2.07203 -0.00002 0.00006 -0.00005 0.00001 2.07204 + R37 2.91004 -0.00003 0.00013 -0.00004 0.00009 2.91013 + R38 2.88646 0.00016 -0.00003 -0.00002 -0.00005 2.88641 + R39 2.07446 0.00000 0.00000 -0.00001 0.00000 2.07446 + R40 2.08062 0.00000 0.00000 0.00001 0.00000 2.08062 + R41 2.07440 0.00000 0.00001 -0.00001 0.00000 2.07441 + R42 2.08147 0.00000 -0.00001 0.00001 0.00000 2.08146 + R43 2.05939 0.00001 -0.00002 0.00003 0.00000 2.05939 + R44 2.89922 -0.00016 -0.00041 0.00005 -0.00036 2.89886 + R45 2.94775 0.00008 0.00034 -0.00002 0.00031 2.94807 + R46 2.34803 -0.00002 0.00011 0.00001 0.00012 2.34815 + R47 2.54009 -0.00026 0.00005 -0.00014 -0.00009 2.54001 + R48 2.90327 -0.00005 -0.00007 -0.00004 -0.00011 2.90316 + R49 2.90037 -0.00008 0.00002 0.00000 0.00002 2.90040 + R50 2.90443 0.00001 0.00007 0.00000 0.00007 2.90450 + R51 2.07386 0.00002 -0.00002 0.00001 -0.00001 2.07385 + R52 2.07391 0.00001 0.00001 0.00000 0.00001 2.07392 + R53 2.07349 0.00000 -0.00001 0.00000 -0.00001 2.07349 + R54 2.07420 -0.00011 -0.00002 0.00000 -0.00001 2.07418 + R55 2.06714 -0.00001 0.00001 0.00003 0.00004 2.06718 + R56 2.07456 0.00001 -0.00002 0.00001 -0.00001 2.07455 + R57 2.07445 0.00000 -0.00001 0.00000 -0.00001 2.07444 + R58 2.07156 -0.00001 -0.00004 0.00000 -0.00004 2.07152 + R59 2.07423 0.00000 0.00001 0.00000 0.00001 2.07423 + R60 3.53246 0.00012 -0.00409 -0.00098 -0.00507 3.52738 + R61 2.93613 -0.00003 -0.00017 -0.00005 -0.00022 2.93591 + R62 2.82514 -0.00026 0.00004 -0.00013 -0.00009 2.82506 + R63 2.89625 0.00005 0.00001 0.00006 0.00007 2.89632 + R64 2.89347 0.00002 -0.00002 0.00001 -0.00001 2.89346 + R65 2.88500 0.00007 0.00002 0.00004 0.00005 2.88505 + R66 2.07462 -0.00001 -0.00003 -0.00004 -0.00007 2.07455 + R67 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 00:59:45 2021, MaxMem= 4294967296 cpu: 391.4 elap: 27.3 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.68D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.071420 -5.563626 -2.059119 + 2 6 0 -3.377483 -4.513013 -2.920382 + 3 6 0 -2.748063 -3.276890 -2.750193 + 4 6 0 -1.800752 -3.081566 -1.736702 + 5 6 0 -1.527701 -4.141441 -0.865726 + 6 6 0 -2.157109 -5.374451 -1.017701 + 7 1 0 -3.562417 -6.526393 -2.189792 + 8 1 0 -4.108394 -4.623040 -3.718655 + 9 1 0 -0.812621 -3.979635 -0.065280 + 10 1 0 -1.931650 -6.188191 -0.330930 + 11 8 0 -3.094479 -2.249890 -3.590603 + 12 6 0 -3.086571 -0.976285 -2.923935 + 13 1 0 -3.775909 -1.027759 -2.072386 + 14 1 0 -3.469562 -0.253092 -3.648489 + 15 17 0 -1.479504 1.939123 -3.770682 + 16 6 0 -1.078822 3.123713 0.277779 + 17 7 0 -2.222038 2.550400 -0.173615 + 18 1 0 -2.221556 2.177983 -1.118556 + 19 7 0 -0.055555 3.086319 -0.614824 + 20 1 0 -0.293533 2.671834 -1.513401 + 21 6 0 1.037133 4.055527 -0.701768 + 22 6 0 0.805117 4.899782 -1.969320 + 23 1 0 0.963553 4.695389 0.178176 + 24 6 0 3.559862 4.277035 -1.173617 + 25 6 0 1.962752 5.834960 -2.306748 + 26 1 0 0.644146 4.218402 -2.819632 + 27 1 0 -0.132066 5.455406 -1.836181 + 28 6 0 3.254459 5.034798 -2.462480 + 29 1 0 4.467062 3.668607 -1.275783 + 30 1 0 3.767025 5.001513 -0.377078 + 31 1 0 1.731278 6.389551 -3.225397 + 32 1 0 2.086135 6.583227 -1.508556 + 33 1 0 4.097037 5.693044 -2.711045 + 34 1 0 3.149156 4.326545 -3.299443 + 35 6 0 -3.377076 2.253474 0.652172 + 36 1 0 -3.319793 2.939702 1.496823 + 37 6 0 -3.253555 0.804210 1.139585 + 38 6 0 -4.711785 2.554273 -0.097380 + 39 6 0 -5.883327 2.263517 0.852947 + 40 1 0 -5.915682 1.207655 1.150381 + 41 1 0 -5.822396 2.876340 1.761340 + 42 1 0 -6.833214 2.497809 0.356196 + 43 6 0 -4.873047 1.711542 -1.369969 + 44 1 0 -4.062260 1.884655 -2.089279 + 45 1 0 -4.904030 0.642318 -1.141009 + 46 1 0 -5.809834 1.983866 -1.873403 + 47 6 0 -4.711989 4.047289 -0.462417 + 48 1 0 -4.595454 4.673704 0.431492 + 49 1 0 -3.895317 4.289758 -1.152283 + 50 1 0 -5.659073 4.315730 -0.947986 + 51 8 0 -2.969544 -0.085460 0.319918 + 52 6 0 -3.332603 -0.862502 2.956757 + 53 6 0 -3.658194 1.525896 3.520670 + 54 6 0 -3.677277 -0.674141 4.459902 + 55 6 0 -3.279030 0.762174 4.787079 + 56 1 0 -4.712524 1.830875 3.544095 + 57 1 0 -3.035032 2.410113 3.358621 + 58 1 0 -4.760273 -0.801780 4.592852 + 59 1 0 -3.171437 -1.423975 5.075622 + 60 1 0 -3.794504 1.156449 5.669307 + 61 1 0 -2.201070 0.837879 4.970256 + 62 7 0 -3.444322 0.536939 2.442971 + 63 6 0 -4.365627 -1.776165 2.288062 + 64 1 0 -4.095648 -2.005333 1.255013 + 65 1 0 -4.461500 -2.711189 2.851550 + 66 1 0 -5.343183 -1.279867 2.299452 + 67 6 0 -1.891725 -1.357680 2.804760 + 68 6 0 -1.613899 -2.698557 2.644630 + 69 6 0 -0.803873 -0.444231 2.902972 + 70 6 0 -0.281414 -3.183741 2.606028 + 71 1 0 -2.417032 -3.423084 2.539244 + 72 6 0 0.497982 -0.882312 2.896062 + 73 1 0 -0.994289 0.623768 2.965792 + 74 6 0 0.800577 -2.262633 2.761787 + 75 1 0 1.312321 -0.163241 2.975881 + 76 7 0 2.776322 2.690784 0.528891 + 77 6 0 3.249987 1.392935 0.593350 + 78 6 0 2.951533 3.312299 1.773735 + 79 6 0 3.714279 1.179373 1.892266 + 80 6 0 3.505699 2.385135 2.621743 + 81 1 0 3.772638 2.552298 3.658369 + 82 6 0 2.597259 4.724827 2.105242 + 83 1 0 2.977742 4.942875 3.108835 + 84 1 0 3.043240 5.454485 1.419268 + 85 1 0 1.512141 4.879779 2.118095 + 86 6 0 4.432689 0.023668 2.431833 + 87 8 0 4.860495 -0.822507 1.470265 + 88 6 0 5.589799 -2.001246 1.871893 + 89 1 0 6.604214 -1.698083 2.161957 + 90 1 0 5.112054 -2.440900 2.754154 + 91 6 0 5.589743 -2.941156 0.687689 + 92 1 0 6.152683 -3.850579 0.932213 + 93 1 0 4.566201 -3.221847 0.415183 + 94 1 0 6.054500 -2.467227 -0.185304 + 95 8 0 4.653590 -0.157435 3.619242 + 96 6 0 3.220679 0.409722 -0.505745 + 97 6 0 2.528070 -0.769826 -0.314595 + 98 6 0 4.005189 0.565186 -1.682514 + 99 6 0 2.621256 -1.839169 -1.234224 + 100 1 0 1.908648 -0.900552 0.565305 + 101 6 0 4.085413 -0.442122 -2.615209 + 102 1 0 4.574121 1.480497 -1.829472 + 103 6 0 1.964831 -3.077400 -1.002376 + 104 6 0 3.406705 -1.675052 -2.418956 + 105 1 0 4.692681 -0.310899 -3.509765 + 106 6 0 2.060189 -4.101155 -1.915589 + 107 1 0 1.382654 -3.190267 -0.093134 + 108 6 0 3.478431 -2.748763 -3.346030 + 109 6 0 2.817095 -3.932335 -3.101844 + 110 1 0 1.543594 -5.041505 -1.733407 + 111 1 0 4.068838 -2.623399 -4.252874 + 112 1 0 2.879038 -4.747958 -3.820308 + 113 6 0 2.411077 3.350049 -0.734851 + 114 1 0 2.326233 2.543217 -1.470424 + 115 16 0 -0.947973 3.814235 1.823645 + 116 6 0 -0.994681 -1.801381 -1.658139 + 117 1 0 -0.041920 -2.007461 -2.160728 + 118 8 0 -0.633892 -1.449726 -0.343745 + 119 6 0 -1.710514 -0.583925 -2.410059 + 120 1 0 -1.861928 0.152852 -1.621020 + 121 6 0 -0.763675 -0.006154 -3.433819 + 122 6 0 -0.719959 -0.655538 -4.786730 + 123 1 0 -0.061462 -0.105074 -5.465827 + 124 1 0 -0.299040 -1.663104 -4.646433 + 125 1 0 -1.709113 -0.768993 -5.236307 + 126 6 0 0.574007 0.487411 -2.925035 + 127 1 0 1.414526 -0.092000 -3.316455 + 128 1 0 0.526816 1.505205 -3.327503 + 129 1 0 0.622724 0.506038 -1.834002 + 130 1 0 -1.438596 -1.134274 0.118851 + 131 6 0 2.130956 -2.755377 2.758143 + 132 6 0 2.385761 -4.094317 2.569342 + 133 1 0 2.944054 -2.053723 2.914798 + 134 1 0 3.410643 -4.459825 2.559851 + 135 6 0 0.013432 -4.560876 2.415408 + 136 6 0 1.316763 -5.004664 2.386962 + 137 1 0 -0.810423 -5.262672 2.290906 + 138 1 0 1.529645 -6.060924 2.232582 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0373983 0.0354939 0.0301471 + Leave Link 202 at Fri Oct 8 00:59:45 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13263.3613628754 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4033508577 Hartrees. + Nuclear repulsion after empirical dispersion term = 13262.9580120177 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7249 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.14D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 640 + GePol: Fraction of low-weight points (<1% of avg) = 8.83% + GePol: Cavity surface area = 895.914 Ang**2 + GePol: Cavity volume = 1287.840 Ang**3 + Leave Link 301 at Fri Oct 8 00:59:45 2021, MaxMem= 4294967296 cpu: 1.1 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1211 1200 1201 1207 1211 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 01:00:01 2021, MaxMem= 4294967296 cpu: 248.3 elap: 16.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 01:00:02 2021, MaxMem= 4294967296 cpu: 11.0 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000749 -0.000419 0.000342 Ang= -0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10229077465 + Leave Link 401 at Fri Oct 8 01:00:34 2021, MaxMem= 4294967296 cpu: 451.9 elap: 31.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157644003. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.53D-14 for 3941. + Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 3941 2766. + Iteration 1 A^-1*A deviation from unit magnitude is 1.53D-14 for 3941. + Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 4947 3937. + E= -3705.21554089277 + DIIS: error= 1.53D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21554089277 IErMin= 1 ErrMin= 1.53D-04 + ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-05 BMatP= 8.01D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=8.09D-04 OVMax= 9.84D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.35D-05 CP: 1.00D+00 + E= -3705.21566885738 Delta-E= -0.000127964606 Rises=F Damp=F + DIIS: error= 1.72D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21566885738 IErMin= 2 ErrMin= 1.72D-05 + ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-07 BMatP= 8.01D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.587D-01 0.106D+01 + Coeff: -0.587D-01 0.106D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=2.15D-04 DE=-1.28D-04 OVMax= 3.23D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.15D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21566905474 Delta-E= -0.000000197364 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21566905474 IErMin= 2 ErrMin= 1.72D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 8.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-01 0.650D+00 0.392D+00 + Coeff: -0.419D-01 0.650D+00 0.392D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.96D-04 DE=-1.97D-07 OVMax= 2.67D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.91D-07 CP: 1.00D+00 1.06D+00 5.30D-01 + E= -3705.21567030849 Delta-E= -0.000001253746 Rises=F Damp=F + DIIS: error= 5.66D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21567030849 IErMin= 4 ErrMin= 5.66D-06 + ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-08 BMatP= 8.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-01 0.168D+00 0.191D+00 0.653D+00 + Coeff: -0.119D-01 0.168D+00 0.191D+00 0.653D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=6.21D-05 DE=-1.25D-06 OVMax= 7.74D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.53D-07 CP: 1.00D+00 1.06D+00 5.64D-01 8.65D-01 + E= -3705.21567034269 Delta-E= -0.000000034208 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21567034269 IErMin= 5 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 5.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-02 0.163D-01 0.685D-01 0.424D+00 0.493D+00 + Coeff: -0.179D-02 0.163D-01 0.685D-01 0.424D+00 0.493D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=2.50D-05 DE=-3.42D-08 OVMax= 3.33D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.06D-08 CP: 1.00D+00 1.06D+00 5.80D-01 9.15D-01 6.00D-01 + E= -3705.21567035910 Delta-E= -0.000000016407 Rises=F Damp=F + DIIS: error= 7.26D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21567035910 IErMin= 6 ErrMin= 7.26D-07 + ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-03-0.826D-02 0.193D-01 0.168D+00 0.275D+00 0.546D+00 + Coeff: 0.189D-03-0.826D-02 0.193D-01 0.168D+00 0.275D+00 0.546D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.65D-08 MaxDP=5.68D-06 DE=-1.64D-08 OVMax= 1.05D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.76D-08 CP: 1.00D+00 1.06D+00 5.82D-01 9.27D-01 6.27D-01 + CP: 5.61D-01 + E= -3705.21567036088 Delta-E= -0.000000001779 Rises=F Damp=F + DIIS: error= 2.61D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21567036088 IErMin= 7 ErrMin= 2.61D-07 + ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 1.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.343D-03-0.739D-02 0.322D-02 0.494D-01 0.105D+00 0.336D+00 + Coeff-Com: 0.513D+00 + Coeff: 0.343D-03-0.739D-02 0.322D-02 0.494D-01 0.105D+00 0.336D+00 + Coeff: 0.513D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.65D-08 MaxDP=2.19D-06 DE=-1.78D-09 OVMax= 4.36D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.12D-09 CP: 1.00D+00 1.06D+00 5.83D-01 9.26D-01 6.34D-01 + CP: 6.31D-01 5.72D-01 + E= -3705.21567036138 Delta-E= -0.000000000495 Rises=F Damp=F + DIIS: error= 5.45D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21567036138 IErMin= 8 ErrMin= 5.45D-08 + ErrMax= 5.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-03-0.303D-02 0.142D-04 0.109D-01 0.298D-01 0.124D+00 + Coeff-Com: 0.259D+00 0.579D+00 + Coeff: 0.155D-03-0.303D-02 0.142D-04 0.109D-01 0.298D-01 0.124D+00 + Coeff: 0.259D+00 0.579D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.83D-09 MaxDP=4.59D-07 DE=-4.95D-10 OVMax= 8.65D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21567036 A.U. after 8 cycles + NFock= 8 Conv=0.48D-08 -V/T= 2.0042 + KE= 3.689844018340D+03 PE=-3.518718788417D+04 EE= 1.452917018345D+04 + Leave Link 502 at Fri Oct 8 01:18:08 2021, MaxMem= 4294967296 cpu: 15918.4 elap: 1054.3 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 270 + Leave Link 701 at Fri Oct 8 01:18:48 2021, MaxMem= 4294967296 cpu: 602.9 elap: 39.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 01:18:48 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 01:22:52 2021, MaxMem= 4294967296 cpu: 3825.6 elap: 243.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54629345D+00 5.20915123D-02-1.51431745D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000010941 -0.000013106 -0.000030471 + 2 6 0.000001244 0.000037956 -0.000029012 + 3 6 0.000049558 -0.000010931 0.000030677 + 4 6 0.000064949 -0.000018956 -0.000006134 + 5 6 -0.000047219 0.000048770 -0.000020021 + 6 6 0.000037390 -0.000033045 -0.000011789 + 7 1 0.000005913 0.000002877 0.000000886 + 8 1 0.000003496 -0.000008999 -0.000002395 + 9 1 -0.000042632 -0.000033796 -0.000016370 + 10 1 -0.000014520 -0.000001992 -0.000015667 + 11 8 -0.000070374 0.000014652 -0.000025165 + 12 6 0.000056016 0.000043674 0.000007111 + 13 1 -0.000043970 -0.000020164 0.000016746 + 14 1 -0.000017859 -0.000007774 0.000004489 + 15 17 0.025997584 -0.003915269 0.005909919 + 16 6 0.000173403 -0.000022066 0.000010097 + 17 7 -0.000103218 -0.000216898 -0.000122035 + 18 1 -0.000059403 0.000065175 -0.000002639 + 19 7 -0.000076617 -0.000085216 0.000029943 + 20 1 -0.000013654 0.000016873 0.000036816 + 21 6 -0.000011429 0.000015179 0.000037915 + 22 6 -0.000011782 0.000022459 -0.000009640 + 23 1 -0.000001921 0.000001730 0.000020409 + 24 6 -0.000007741 -0.000023201 -0.000035028 + 25 6 0.000023981 0.000003850 0.000000958 + 26 1 0.000001523 -0.000022034 0.000012551 + 27 1 0.000005733 -0.000001580 -0.000004987 + 28 6 0.000001686 -0.000011528 0.000012112 + 29 1 -0.000005273 -0.000002327 0.000003705 + 30 1 -0.000007880 -0.000003995 0.000024941 + 31 1 -0.000011417 0.000001771 -0.000002233 + 32 1 0.000000904 0.000001532 0.000000213 + 33 1 0.000003388 0.000003729 0.000004477 + 34 1 0.000001129 -0.000002903 -0.000002088 + 35 6 0.000001024 0.000177544 -0.000061862 + 36 1 0.000009596 0.000006915 -0.000015620 + 37 6 0.000373668 -0.000041966 0.000026763 + 38 6 0.000037147 0.000011840 -0.000002282 + 39 6 -0.000020266 -0.000006148 0.000028166 + 40 1 0.000000733 -0.000010025 -0.000001422 + 41 1 -0.000005044 0.000002834 -0.000000151 + 42 1 0.000006040 -0.000004065 -0.000006860 + 43 6 -0.000002887 0.000011808 -0.000050993 + 44 1 0.000090127 0.000017769 -0.000041206 + 45 1 0.000017659 0.000027883 -0.000014013 + 46 1 0.000006405 0.000008138 0.000017311 + 47 6 -0.000005230 -0.000007524 0.000003836 + 48 1 0.000000252 -0.000003013 -0.000003029 + 49 1 0.000002927 -0.000001768 -0.000001549 + 50 1 -0.000003664 -0.000001845 0.000000283 + 51 8 -0.000284792 0.000122029 -0.000006014 + 52 6 0.000054183 0.000064316 -0.000026745 + 53 6 0.000048283 0.000025992 0.000018552 + 54 6 0.000028824 -0.000000258 0.000029049 + 55 6 -0.000009903 -0.000011906 0.000009788 + 56 1 -0.000028399 0.000015237 0.000012338 + 57 1 -0.000020713 0.000008859 -0.000007415 + 58 1 -0.000010837 -0.000002476 -0.000002459 + 59 1 -0.000006537 0.000001619 -0.000000629 + 60 1 0.000003742 -0.000000555 -0.000007329 + 61 1 -0.000003459 0.000001521 0.000003662 + 62 7 -0.000136827 -0.000064689 0.000029972 + 63 6 0.000002602 -0.000028014 0.000029079 + 64 1 -0.000005462 -0.000000774 0.000001065 + 65 1 -0.000002979 0.000005179 -0.000003106 + 66 1 0.000002607 0.000000946 0.000000058 + 67 6 -0.000029373 -0.000023109 0.000008647 + 68 6 0.000026640 -0.000009266 0.000020115 + 69 6 -0.000012955 0.000009791 0.000016689 + 70 6 0.000006121 -0.000003252 0.000024272 + 71 1 -0.000002951 -0.000011095 0.000014841 + 72 6 -0.000007625 0.000011682 0.000004452 + 73 1 0.000018094 0.000003891 -0.000007239 + 74 6 -0.000011738 -0.000011995 0.000002484 + 75 1 -0.000016263 0.000006262 0.000004162 + 76 7 0.000040832 -0.000052870 0.000020735 + 77 6 0.000049456 -0.000003408 -0.000033552 + 78 6 -0.000000269 0.000019263 -0.000059450 + 79 6 -0.000065489 0.000038676 -0.000050355 + 80 6 0.000024932 -0.000042851 0.000044360 + 81 1 0.000005386 0.000021259 0.000001632 + 82 6 -0.000006368 0.000008016 -0.000000600 + 83 1 -0.000006394 0.000006353 -0.000001911 + 84 1 0.000004454 -0.000003008 -0.000017169 + 85 1 -0.000013375 -0.000005952 0.000003523 + 86 6 -0.000171386 0.000086813 0.000012838 + 87 8 0.000011134 -0.000022560 -0.000016525 + 88 6 0.000014003 -0.000007096 0.000003278 + 89 1 0.000002232 0.000000432 0.000000569 + 90 1 -0.000000506 0.000000753 0.000002517 + 91 6 0.000009497 -0.000020899 -0.000003967 + 92 1 -0.000005711 0.000000471 0.000001491 + 93 1 0.000002805 -0.000011925 -0.000007078 + 94 1 0.000011578 0.000004270 0.000001703 + 95 8 0.000103252 -0.000049661 -0.000001254 + 96 6 0.000057916 -0.000043925 0.000025160 + 97 6 0.000003727 0.000054373 -0.000025825 + 98 6 -0.000010890 0.000007356 0.000039068 + 99 6 0.000008747 -0.000041400 0.000066220 + 100 1 0.000024631 0.000005477 -0.000002287 + 101 6 -0.000036533 0.000032777 -0.000018944 + 102 1 -0.000005911 -0.000001538 -0.000013806 + 103 6 0.000026512 0.000003868 -0.000014290 + 104 6 0.000038098 -0.000020640 -0.000051701 + 105 1 0.000008770 -0.000009495 0.000006265 + 106 6 0.000007809 0.000008697 0.000006064 + 107 1 0.000019591 -0.000011308 -0.000030502 + 108 6 -0.000005279 -0.000007932 0.000000105 + 109 6 -0.000000426 0.000004162 0.000008178 + 110 1 -0.000004074 -0.000009494 -0.000002660 + 111 1 0.000005040 0.000002390 0.000002949 + 112 1 -0.000000459 -0.000002250 0.000000320 + 113 6 -0.000008968 0.000066351 0.000065822 + 114 1 -0.000013287 -0.000010499 0.000008443 + 115 16 0.000017289 0.000033244 -0.000009794 + 116 6 0.004087015 0.010506509 0.005799352 + 117 1 -0.000016845 -0.000002432 0.000021397 + 118 8 -0.000160416 -0.000049724 -0.000025984 + 119 6 -0.004207254 -0.010334142 -0.005715385 + 120 1 -0.000014109 -0.000051936 0.000109282 + 121 6 0.003290624 0.014809287 0.002046821 + 122 6 -0.000053655 0.000010290 -0.000004890 + 123 1 0.000008385 -0.000012728 0.000001111 + 124 1 0.000021966 -0.000010619 -0.000031344 + 125 1 0.000009836 0.000014340 0.000019522 + 126 6 -0.000118513 -0.000172954 -0.000148624 + 127 1 0.000017758 0.000057563 0.000127147 + 128 1 -0.029069126 -0.010878775 -0.008021671 + 129 1 0.000062805 0.000049705 -0.000024306 + 130 1 0.000045305 -0.000114192 -0.000058881 + 131 6 -0.000014066 0.000006022 0.000045073 + 132 6 0.000001842 0.000018381 0.000019373 + 133 1 -0.000011604 0.000004557 -0.000011933 + 134 1 -0.000006010 -0.000003629 0.000006266 + 135 6 0.000001137 0.000009197 0.000012994 + 136 6 -0.000006281 -0.000003146 0.000000677 + 137 1 0.000007547 -0.000000986 0.000002387 + 138 1 0.000002479 0.000000367 -0.000001904 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029069126 RMS 0.002360529 + Leave Link 716 at Fri Oct 8 01:22:52 2021, MaxMem= 4294967296 cpu: 3.8 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022542146 RMS 0.001091058 + Search for a local minimum. + Step number 58 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11750D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + DE= -8.13D-06 DEPred=-5.31D-06 R= 1.53D+00 + TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 4.7475D-01 9.4058D-02 + Trust test= 1.53D+00 RLast= 3.14D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 + ITU= 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 -1 + ITU= -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00187 0.00216 0.00256 0.00273 0.00275 + Eigenvalues --- 0.00322 0.00332 0.00379 0.00409 0.00470 + Eigenvalues --- 0.00506 0.00545 0.00606 0.00652 0.00689 + Eigenvalues --- 0.00742 0.00867 0.00874 0.00910 0.01013 + Eigenvalues --- 0.01124 0.01253 0.01259 0.01369 0.01401 + Eigenvalues --- 0.01437 0.01491 0.01506 0.01522 0.01652 + Eigenvalues --- 0.01686 0.01753 0.01783 0.01789 0.01792 + Eigenvalues --- 0.01801 0.01828 0.01850 0.01854 0.01863 + Eigenvalues --- 0.01926 0.01956 0.01972 0.02000 0.02001 + Eigenvalues --- 0.02011 0.02016 0.02025 0.02045 0.02068 + Eigenvalues --- 0.02089 0.02090 0.02105 0.02110 0.02121 + Eigenvalues --- 0.02125 0.02134 0.02136 0.02138 0.02150 + Eigenvalues --- 0.02153 0.02158 0.02165 0.02171 0.02175 + Eigenvalues --- 0.02177 0.02184 0.02194 0.02207 0.02243 + Eigenvalues --- 0.02257 0.02262 0.02283 0.02387 0.02484 + Eigenvalues --- 0.02569 0.02764 0.02853 0.02907 0.03071 + Eigenvalues --- 0.03115 0.03259 0.03573 0.03602 0.03681 + Eigenvalues --- 0.03912 0.03959 0.04086 0.04176 0.04243 + Eigenvalues --- 0.04265 0.04487 0.04577 0.04611 0.04719 + Eigenvalues --- 0.04783 0.04818 0.04847 0.04877 0.05015 + Eigenvalues --- 0.05050 0.05099 0.05113 0.05158 0.05227 + Eigenvalues --- 0.05302 0.05323 0.05333 0.05366 0.05385 + Eigenvalues --- 0.05415 0.05461 0.05470 0.05540 0.05547 + Eigenvalues --- 0.05574 0.05599 0.05668 0.05684 0.05714 + Eigenvalues --- 0.05736 0.05751 0.05796 0.05799 0.05812 + Eigenvalues --- 0.05908 0.06025 0.06090 0.06300 0.06411 + Eigenvalues --- 0.06516 0.06572 0.06845 0.06888 0.06996 + Eigenvalues --- 0.07002 0.07114 0.07238 0.07588 0.07605 + Eigenvalues --- 0.07901 0.07951 0.07956 0.08077 0.08313 + Eigenvalues --- 0.08416 0.08489 0.08552 0.08831 0.09049 + Eigenvalues --- 0.09388 0.09490 0.09893 0.10328 0.10810 + Eigenvalues --- 0.11036 0.11240 0.11431 0.11746 0.11978 + Eigenvalues --- 0.12015 0.12445 0.13395 0.13637 0.13896 + Eigenvalues --- 0.14482 0.14936 0.15355 0.15655 0.15754 + Eigenvalues --- 0.15887 0.15914 0.15957 0.15974 0.15984 + Eigenvalues --- 0.15985 0.15987 0.15990 0.15993 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16006 0.16008 0.16010 + Eigenvalues --- 0.16017 0.16025 0.16031 0.16042 0.16048 + Eigenvalues --- 0.16058 0.16073 0.16080 0.16107 0.16145 + Eigenvalues --- 0.16419 0.16807 0.17293 0.18313 0.18637 + Eigenvalues --- 0.19087 0.19209 0.19956 0.20279 0.20524 + Eigenvalues --- 0.21147 0.21685 0.21939 0.21994 0.22007 + Eigenvalues --- 0.22010 0.22282 0.22324 0.22552 0.22669 + Eigenvalues --- 0.22720 0.22928 0.23249 0.23509 0.23542 + Eigenvalues --- 0.23683 0.23912 0.24040 0.24304 0.24393 + Eigenvalues --- 0.24648 0.24691 0.24750 0.24806 0.24903 + Eigenvalues --- 0.24922 0.25032 0.25224 0.25418 0.25552 + Eigenvalues --- 0.25914 0.26469 0.26515 0.26959 0.27423 + Eigenvalues --- 0.27839 0.28423 0.28547 0.28637 0.28702 + Eigenvalues --- 0.28830 0.29044 0.29065 0.29297 0.29369 + Eigenvalues --- 0.29455 0.29717 0.29887 0.30417 0.30771 + Eigenvalues --- 0.31134 0.31686 0.32476 0.32799 0.33156 + Eigenvalues --- 0.33521 0.33529 0.33599 0.33660 0.33697 + Eigenvalues --- 0.33768 0.33871 0.33876 0.33880 0.33887 + Eigenvalues --- 0.33904 0.33909 0.33926 0.33931 0.33944 + Eigenvalues --- 0.33949 0.33958 0.34009 0.34010 0.34012 + Eigenvalues --- 0.34022 0.34048 0.34055 0.34096 0.34104 + Eigenvalues --- 0.34111 0.34126 0.34132 0.34147 0.34159 + Eigenvalues --- 0.34175 0.34206 0.34211 0.34236 0.34256 + Eigenvalues --- 0.34292 0.34326 0.34347 0.34354 0.34412 + Eigenvalues --- 0.34515 0.34560 0.34613 0.34675 0.34735 + Eigenvalues --- 0.34778 0.34866 0.34887 0.34896 0.34900 + Eigenvalues --- 0.34926 0.34950 0.34983 0.34989 0.34997 + Eigenvalues --- 0.35009 0.35015 0.35030 0.35057 0.35094 + Eigenvalues --- 0.35118 0.35164 0.35192 0.35302 0.35442 + Eigenvalues --- 0.35519 0.35590 0.35593 0.35824 0.36109 + Eigenvalues --- 0.36480 0.36633 0.36736 0.36826 0.37183 + Eigenvalues --- 0.37598 0.38701 0.39070 0.39426 0.39485 + Eigenvalues --- 0.39869 0.39981 0.40286 0.40454 0.40780 + Eigenvalues --- 0.40884 0.41187 0.41856 0.41918 0.42009 + Eigenvalues --- 0.42168 0.42555 0.42733 0.42774 0.42983 + Eigenvalues --- 0.43241 0.43972 0.44256 0.44629 0.45313 + Eigenvalues --- 0.46013 0.46424 0.46826 0.47054 0.47697 + Eigenvalues --- 0.47840 0.47914 0.48290 0.48531 0.49026 + Eigenvalues --- 0.49093 0.49153 0.49669 0.50061 0.51679 + Eigenvalues --- 0.53720 0.54595 0.55366 0.57272 0.58636 + Eigenvalues --- 0.64845 0.76837 0.93892 0.95389 1.05810 + Eigenvalues --- 1.59445 2.89124 4.47413 7.10785 17.72703 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 + RFO step: Lambda=-9.77817753D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.13D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1238231121D-02 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 4.93D-07 Info= 0 Equed=N FErr= 7.05D-12 BErr= 9.11D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.42143 0.53131 -1.04984 -0.27945 0.34783 + RFO-DIIS coefs: 0.19865 -0.37172 0.22816 -0.03309 0.00672 + Iteration 1 RMS(Cart)= 0.00593794 RMS(Int)= 0.00000443 + Iteration 2 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000112 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 + Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 + ITry= 1 IFail=0 DXMaxC= 3.16D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63157 0.00003 0.00011 -0.00002 0.00009 2.63166 + R2 2.64312 0.00006 -0.00010 0.00004 -0.00006 2.64306 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64098 -0.00007 -0.00011 0.00005 -0.00006 2.64092 + R5 2.05588 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64745 -0.00059 0.00010 -0.00006 0.00003 2.64748 + R7 2.59177 -0.00080 -0.00008 0.00000 -0.00008 2.59169 + R8 2.64325 0.00004 -0.00008 0.00004 -0.00005 2.64320 + R9 2.86267 0.00021 0.00007 -0.00001 0.00006 2.86273 + R10 2.63179 0.00008 0.00006 -0.00002 0.00004 2.63183 + R11 2.05123 0.00004 -0.00006 0.00000 -0.00006 2.05117 + R12 2.05682 0.00001 0.00002 0.00001 0.00002 2.05684 + R13 2.71659 -0.00041 0.00018 -0.00010 0.00009 2.71668 + R14 2.07265 -0.00004 -0.00008 0.00000 -0.00008 2.07258 + R15 2.06549 -0.00001 0.00000 -0.00002 -0.00002 2.06547 + R16 2.87310 0.00041 -0.00017 0.00014 -0.00003 2.87307 + R17 5.43454 -0.00531 -0.00172 -0.00013 -0.00185 5.43269 + R18 3.96842 -0.00688 0.00001 0.00000 0.00000 3.96842 + R19 5.01383 0.00429 -0.00021 0.00052 0.00031 5.01414 + R20 3.96843 0.02254 0.00000 0.00000 0.00000 3.96843 + R21 2.56292 -0.00022 0.00053 -0.00021 0.00032 2.56324 + R22 2.56698 0.00003 -0.00042 0.00024 -0.00018 2.56680 + R23 3.20900 0.00002 0.00012 -0.00006 0.00006 3.20906 + R24 1.91936 -0.00002 -0.00004 -0.00002 -0.00006 1.91930 + R25 2.74121 -0.00010 0.00002 0.00000 0.00002 2.74123 + R26 1.92332 0.00002 0.00020 -0.00004 0.00016 1.92348 + R27 2.76501 -0.00009 -0.00006 0.00003 -0.00002 2.76498 + R28 2.91121 -0.00004 0.00006 -0.00001 0.00005 2.91126 + R29 2.06070 -0.00002 -0.00005 0.00004 -0.00002 2.06068 + R30 2.91932 -0.00025 -0.00004 -0.00011 -0.00015 2.91917 + R31 2.88363 0.00001 0.00000 0.00000 -0.00001 2.88363 + R32 2.08146 0.00002 0.00003 -0.00003 0.00000 2.08146 + R33 2.07419 0.00000 0.00002 -0.00001 0.00001 2.07420 + R34 2.88370 0.00005 -0.00004 0.00004 0.00000 2.88370 + R35 2.07322 0.00001 -0.00003 0.00002 -0.00001 2.07321 + R36 2.07204 -0.00002 0.00004 -0.00003 0.00001 2.07204 + R37 2.91013 -0.00003 0.00007 -0.00006 0.00001 2.91014 + R38 2.88641 0.00018 0.00001 0.00002 0.00002 2.88643 + R39 2.07446 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08062 0.00000 0.00000 0.00000 0.00001 2.08063 + R41 2.07441 0.00000 0.00001 0.00000 0.00000 2.07441 + R42 2.08146 0.00000 -0.00001 0.00000 0.00000 2.08146 + R43 2.05939 0.00002 0.00002 0.00000 0.00002 2.05941 + R44 2.89886 -0.00006 -0.00042 0.00020 -0.00022 2.89864 + R45 2.94807 0.00008 0.00035 -0.00001 0.00034 2.94841 + R46 2.34815 0.00000 0.00008 -0.00002 0.00006 2.34821 + R47 2.54001 -0.00028 -0.00003 -0.00013 -0.00016 2.53985 + R48 2.90316 -0.00002 -0.00014 0.00000 -0.00014 2.90302 + R49 2.90040 -0.00009 0.00000 -0.00001 -0.00001 2.90039 + R50 2.90450 -0.00001 0.00005 -0.00004 0.00001 2.90451 + R51 2.07385 0.00001 -0.00001 0.00001 0.00001 2.07386 + R52 2.07392 0.00000 0.00002 -0.00001 0.00001 2.07392 + R53 2.07349 0.00000 0.00000 0.00000 0.00000 2.07348 + R54 2.07418 -0.00009 -0.00007 0.00003 -0.00003 2.07415 + R55 2.06718 -0.00002 0.00004 -0.00002 0.00002 2.06720 + R56 2.07455 0.00002 0.00000 0.00002 0.00002 2.07457 + R57 2.07444 0.00000 -0.00001 0.00000 -0.00001 2.07443 + R58 2.07152 0.00000 -0.00004 0.00000 -0.00003 2.07149 + R59 2.07423 0.00000 0.00000 0.00000 0.00000 2.07424 + R60 3.52738 0.00016 -0.00197 0.00005 -0.00192 3.52547 + R61 2.93591 -0.00002 -0.00024 -0.00002 -0.00026 2.93565 + R62 2.82506 -0.00019 -0.00009 -0.00005 -0.00014 2.82491 + R63 2.89632 0.00003 0.00013 0.00000 0.00013 2.89645 + R64 2.89346 0.00006 -0.00002 0.00009 0.00007 2.89353 + R65 2.88505 0.00007 0.00002 0.00008 0.00010 2.88515 + R66 2.07455 -0.00002 -0.00007 -0.00003 -0.00010 2.07445 + R67 2.06701 0.00002 0.00008 0.00003 0.00011 2.06712 + R68 2.79348 -0.00006 0.00026 -0.00003 0.00023 2.79371 + R69 2.88370 0.00008 -0.00006 0.00003 -0.00003 2.88368 + R70 2.07599 -0.00001 0.00000 -0.00001 0.00000 2.07599 + R71 2.06771 0.00000 0.00001 0.00000 0.00001 2.06771 + R72 2.06965 0.00001 0.00001 0.00000 0.00001 2.06966 + R73 2.07120 0.00000 -0.00001 0.00000 -0.00001 2.07119 + R74 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 + R75 2.07094 0.00000 0.00001 -0.00001 -0.00001 2.07093 + R76 2.07186 0.00000 -0.00001 0.00000 -0.00001 2.07186 + R77 2.60534 0.00002 0.00007 -0.00003 0.00004 2.60539 + R78 2.69076 0.00002 -0.00007 0.00004 -0.00003 2.69072 + R79 2.68075 0.00003 -0.00011 0.00003 -0.00008 2.68067 + R80 2.05370 0.00001 0.00000 0.00000 0.00000 2.05370 + R81 2.59574 0.00000 0.00008 0.00000 0.00008 2.59581 + R82 2.05349 0.00001 0.00002 0.00000 0.00003 2.05351 + R83 2.70132 0.00003 0.00000 0.00001 0.00001 2.70133 + R84 2.68565 -0.00001 0.00006 -0.00002 0.00005 2.68570 + R85 2.68240 0.00000 -0.00005 0.00004 -0.00001 2.68239 + R86 2.05849 0.00002 0.00000 0.00002 0.00001 2.05850 + R87 2.68096 0.00001 0.00006 -0.00001 0.00005 2.68101 + R88 2.61365 0.00004 -0.00006 -0.00005 -0.00011 2.61354 + R89 2.65008 0.00007 -0.00004 0.00002 -0.00002 2.65006 + R90 2.78058 0.00012 0.00014 -0.00004 0.00010 2.78068 + R91 2.63775 0.00008 -0.00003 -0.00001 -0.00004 2.63771 + R92 2.78731 0.00001 0.00017 0.00000 0.00017 2.78748 + R93 2.59509 -0.00005 0.00003 0.00001 0.00004 2.59513 + R94 2.82237 0.00001 0.00003 0.00000 0.00003 2.82240 + R95 2.69212 -0.00006 0.00001 -0.00003 -0.00002 2.69210 + R96 2.76630 0.00003 0.00001 -0.00002 -0.00001 2.76629 + R97 2.04736 0.00000 0.00001 0.00000 0.00002 2.04738 + R98 2.06967 0.00001 0.00000 0.00000 0.00001 2.06968 + R99 2.07169 -0.00002 0.00000 -0.00002 -0.00002 2.07167 + R100 2.07152 -0.00001 0.00003 0.00000 0.00003 2.07155 + R101 2.55193 0.00000 -0.00001 -0.00001 -0.00003 2.55190 + R102 2.30789 0.00000 0.00002 0.00000 0.00002 2.30791 + R103 2.72711 0.00002 0.00012 -0.00002 0.00010 2.72721 + R104 2.07447 0.00000 0.00002 -0.00001 0.00002 2.07449 + R105 2.07002 0.00000 -0.00006 -0.00001 -0.00006 2.06996 + R106 2.85703 0.00001 0.00000 0.00003 0.00003 2.85707 + R107 2.07332 0.00000 0.00001 0.00000 0.00001 2.07333 + R108 2.07068 0.00000 -0.00003 -0.00001 -0.00004 2.07064 + R109 2.07244 0.00000 -0.00001 0.00000 -0.00001 2.07243 + R110 2.61000 0.00000 -0.00010 0.00002 -0.00008 2.60991 + R111 2.68874 0.00000 -0.00006 0.00003 -0.00003 2.68871 + R112 2.67107 0.00000 0.00004 0.00006 0.00011 2.67118 + R113 2.04841 0.00002 -0.00009 0.00003 -0.00006 2.04835 + R114 2.59865 0.00001 0.00002 -0.00004 -0.00003 2.59862 + R115 2.05544 0.00000 -0.00003 0.00003 -0.00001 2.05543 + R116 2.68439 0.00003 0.00003 -0.00001 0.00002 2.68441 + R117 2.70399 -0.00003 -0.00006 -0.00002 -0.00008 2.70391 + R118 2.68532 0.00008 -0.00001 0.00004 0.00003 2.68536 + R119 2.05817 0.00000 0.00001 0.00000 0.00000 2.05818 + R120 2.59872 0.00001 -0.00004 0.00001 -0.00003 2.59869 + R121 2.05137 0.00004 -0.00011 0.00001 -0.00010 2.05126 + R122 2.68412 0.00000 0.00003 0.00000 0.00003 2.68415 + R123 2.67822 0.00002 0.00000 0.00000 0.00001 2.67823 + R124 2.05652 0.00000 0.00003 -0.00001 0.00002 2.05654 + R125 2.60332 0.00001 0.00000 -0.00001 -0.00001 2.60331 + R126 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 + R127 2.05734 0.00000 0.00000 0.00000 0.00000 2.05735 + R128 2.06944 0.00001 0.00004 -0.00001 0.00003 2.06947 + R129 2.07252 0.00002 0.00006 -0.00001 0.00005 2.07257 + R130 2.66006 0.00000 0.00016 -0.00005 0.00011 2.66018 + R131 3.02356 -0.01170 0.00000 0.00000 0.00000 3.02356 + R132 1.85256 0.00016 -0.00001 0.00001 0.00001 1.85257 + R133 2.06002 -0.00012 -0.00006 -0.00001 -0.00007 2.05995 + R134 2.85243 0.00281 -0.00088 0.00011 -0.00077 2.85166 + R135 2.83709 -0.00001 0.00004 -0.00004 0.00000 2.83709 + R136 2.86084 0.00326 -0.00025 0.00018 -0.00007 2.86077 + R137 2.06819 -0.00001 -0.00003 -0.00001 -0.00004 2.06815 + R138 2.08046 0.00001 -0.00010 0.00006 -0.00004 2.08042 + R139 2.06441 0.00002 0.00013 -0.00003 0.00010 2.06450 + R140 2.06612 0.00000 0.00014 -0.00006 0.00009 2.06621 + R141 2.07019 -0.00288 -0.00016 0.00015 -0.00001 2.07018 + R142 2.06411 0.00002 -0.00005 0.00004 -0.00001 2.06409 + R143 2.60023 -0.00001 -0.00006 0.00001 -0.00005 2.60018 + R144 2.05102 0.00001 -0.00002 0.00003 0.00000 2.05102 + R145 2.05630 0.00001 -0.00001 0.00000 -0.00001 2.05630 + R146 2.67565 0.00001 0.00001 -0.00001 0.00001 2.67566 + R147 2.60236 0.00001 -0.00005 0.00001 -0.00004 2.60232 + R148 2.05864 0.00001 -0.00001 0.00001 0.00000 2.05864 + R149 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 + A1 2.09685 -0.00004 0.00006 -0.00001 0.00004 2.09690 + A2 2.08732 0.00002 -0.00001 -0.00002 -0.00003 2.08729 + A3 2.09882 0.00003 -0.00004 0.00004 -0.00001 2.09882 + A4 2.08633 -0.00017 -0.00005 0.00004 -0.00001 2.08633 + A5 2.12371 0.00007 -0.00003 -0.00003 -0.00006 2.12365 + A6 2.07303 0.00009 0.00008 -0.00001 0.00007 2.07310 + A7 2.11291 0.00033 -0.00001 -0.00003 -0.00004 2.11287 + A8 2.06456 0.00077 0.00025 -0.00002 0.00023 2.06479 + A9 2.10561 -0.00110 -0.00024 0.00005 -0.00019 2.10542 + A10 2.06783 -0.00007 0.00005 0.00001 0.00006 2.06789 + A11 2.11197 -0.00001 0.00013 0.00011 0.00024 2.11222 + A12 2.09923 0.00008 -0.00013 -0.00011 -0.00024 2.09899 + A13 2.11144 -0.00004 -0.00003 0.00003 0.00000 2.11143 + A14 2.06557 0.00004 -0.00005 0.00004 -0.00001 2.06556 + A15 2.10618 0.00000 0.00009 -0.00007 0.00001 2.10619 + A16 2.09027 -0.00001 -0.00001 -0.00003 -0.00004 2.09023 + A17 2.09913 0.00002 -0.00005 0.00007 0.00002 2.09915 + A18 2.09376 -0.00001 0.00006 -0.00004 0.00002 2.09378 + A19 1.95827 -0.00110 -0.00021 0.00006 -0.00014 1.95813 + A20 1.89127 0.00008 0.00005 0.00000 0.00005 1.89132 + A21 1.85131 -0.00016 -0.00023 0.00009 -0.00013 1.85117 + A22 1.97182 0.00013 0.00018 -0.00003 0.00015 1.97197 + A23 1.90233 0.00004 0.00036 -0.00003 0.00033 1.90266 + A24 1.89498 -0.00013 -0.00058 0.00008 -0.00049 1.89449 + A25 1.95028 0.00005 0.00024 -0.00011 0.00013 1.95041 + A26 0.96592 0.00117 -0.00011 0.00006 -0.00005 0.96587 + A27 1.98738 -0.00034 -0.00015 -0.00008 -0.00024 1.98714 + A28 2.14103 0.00014 -0.00002 0.00005 0.00003 2.14107 + A29 2.15476 0.00019 0.00018 0.00003 0.00021 2.15497 + A30 2.05358 -0.00009 -0.00069 0.00002 -0.00068 2.05290 + A31 2.17517 0.00009 0.00008 0.00018 0.00025 2.17542 + A32 2.04311 -0.00004 -0.00053 -0.00004 -0.00058 2.04253 + A33 1.99898 -0.00025 0.00021 -0.00011 0.00010 1.99908 + A34 2.19366 0.00080 0.00002 -0.00006 -0.00005 2.19362 + A35 1.97351 -0.00036 0.00021 -0.00025 -0.00003 1.97348 + A36 1.87489 0.00021 -0.00016 0.00020 0.00004 1.87493 + A37 1.86538 0.00016 -0.00001 -0.00004 -0.00005 1.86533 + A38 1.94223 -0.00047 0.00037 -0.00024 0.00013 1.94237 + A39 1.90945 -0.00001 -0.00018 0.00005 -0.00013 1.90931 + A40 1.94614 0.00010 0.00013 -0.00009 0.00004 1.94618 + A41 1.92330 0.00002 -0.00015 0.00012 -0.00003 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 01:23:25 2021, MaxMem= 4294967296 cpu: 401.6 elap: 33.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.74D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.091998 -5.548802 -2.062948 + 2 6 0 -3.395589 -4.495940 -2.922416 + 3 6 0 -2.760410 -3.262767 -2.752476 + 4 6 0 -1.809839 -3.072659 -1.741023 + 5 6 0 -1.539049 -4.134692 -0.872011 + 6 6 0 -2.174230 -5.364801 -1.023689 + 7 1 0 -3.587529 -6.509269 -2.193431 + 8 1 0 -4.128910 -4.602027 -3.719008 + 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6.607887 -1.709035 2.151083 + 90 1 0 5.115167 -2.448124 2.746539 + 91 6 0 5.586190 -2.948046 0.678414 + 92 1 0 6.148111 -3.858781 0.920419 + 93 1 0 4.561254 -3.226505 0.408957 + 94 1 0 6.049081 -2.474309 -0.195666 + 95 8 0 4.654803 -0.169746 3.615708 + 96 6 0 3.220698 0.405906 -0.506401 + 97 6 0 2.525350 -0.771969 -0.315208 + 98 6 0 4.004844 0.560104 -1.683559 + 99 6 0 2.615796 -1.841391 -1.235105 + 100 1 0 1.905924 -0.901383 0.564845 + 101 6 0 4.082289 -0.447139 -2.616534 + 102 1 0 4.575417 1.474377 -1.830596 + 103 6 0 1.957554 -3.078578 -1.002758 + 104 6 0 3.401148 -1.678710 -2.420045 + 105 1 0 4.689247 -0.317091 -3.511474 + 106 6 0 2.051202 -4.102674 -1.915742 + 107 1 0 1.375474 -3.190305 -0.093379 + 108 6 0 3.470917 -2.752692 -3.346979 + 109 6 0 2.807972 -3.935250 -3.102286 + 110 1 0 1.533512 -5.042332 -1.733050 + 111 1 0 4.061187 -2.628361 -4.254057 + 112 1 0 2.868674 -4.751219 -3.820465 + 113 6 0 2.414480 3.347143 -0.732070 + 114 1 0 2.327527 2.540738 -1.467886 + 115 16 0 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Rotational constants (GHZ): 0.0374164 0.0354975 0.0301396 + Leave Link 202 at Fri Oct 8 01:23:26 2021, MaxMem= 4294967296 cpu: 8.5 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13263.9907925380 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034119732 Hartrees. + Nuclear repulsion after empirical dispersion term = 13263.5873805648 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7249 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.57D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 636 + GePol: Fraction of low-weight points (<1% of avg) = 8.77% + GePol: Cavity surface area = 895.782 Ang**2 + GePol: Cavity volume = 1287.720 Ang**3 + Leave Link 301 at Fri Oct 8 01:23:27 2021, MaxMem= 4294967296 cpu: 7.9 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1217 1208 1214 1217 1217 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 01:23:36 2021, MaxMem= 4294967296 cpu: 129.9 elap: 8.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 01:23:37 2021, MaxMem= 4294967296 cpu: 18.8 elap: 1.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000982 -0.000448 0.000719 Ang= -0.15 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10228369056 + Leave Link 401 at Fri Oct 8 01:24:03 2021, MaxMem= 4294967296 cpu: 383.4 elap: 26.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157644003. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.85D-14 for 3935. + Iteration 1 A*A^-1 deviation from orthogonality is 6.64D-15 for 3946 2695. + Iteration 1 A^-1*A deviation from unit magnitude is 1.85D-14 for 3935. + Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 7208 170. + E= -3705.21552336853 + DIIS: error= 1.95D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21552336853 IErMin= 1 ErrMin= 1.95D-04 + ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 9.22D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=9.42D-04 OVMax= 1.21D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.44D-05 CP: 1.00D+00 + E= -3705.21567522629 Delta-E= -0.000151857766 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21567522629 IErMin= 2 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-07 BMatP= 9.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.624D-01 0.106D+01 + Coeff: -0.624D-01 0.106D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.62D-04 DE=-1.52D-04 OVMax= 3.31D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.17D-06 CP: 1.00D+00 1.05D+00 + E= -3705.21567591078 Delta-E= -0.000000684489 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21567591078 IErMin= 3 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 9.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D-01 0.616D+00 0.425D+00 + Coeff: -0.411D-01 0.616D+00 0.425D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=1.30D-04 DE=-6.84D-07 OVMax= 2.65D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.47D-07 CP: 1.00D+00 1.07D+00 5.49D-01 + E= -3705.21567693353 Delta-E= -0.000001022752 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21567693353 IErMin= 4 ErrMin= 4.87D-06 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 9.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01 0.143D+00 0.219D+00 0.649D+00 + Coeff: -0.106D-01 0.143D+00 0.219D+00 0.649D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=5.49D-05 DE=-1.02D-06 OVMax= 7.05D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.53D-07 CP: 1.00D+00 1.07D+00 6.08D-01 8.21D-01 + E= -3705.21567698763 Delta-E= -0.000000054093 Rises=F Damp=F + DIIS: error= 2.78D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21567698763 IErMin= 5 ErrMin= 2.78D-06 + ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 7.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-02 0.153D-01 0.864D-01 0.403D+00 0.497D+00 + Coeff: -0.171D-02 0.153D-01 0.864D-01 0.403D+00 0.497D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.48D-05 DE=-5.41D-08 OVMax= 2.83D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.36D-08 CP: 1.00D+00 1.07D+00 6.19D-01 8.72D-01 6.27D-01 + E= -3705.21567700291 Delta-E= -0.000000015287 Rises=F Damp=F + DIIS: error= 7.48D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21567700291 IErMin= 6 ErrMin= 7.48D-07 + ErrMax= 7.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-03-0.952D-02 0.232D-01 0.152D+00 0.286D+00 0.547D+00 + Coeff: 0.300D-03-0.952D-02 0.232D-01 0.152D+00 0.286D+00 0.547D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.80D-08 MaxDP=7.47D-06 DE=-1.53D-08 OVMax= 1.11D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.80D-08 CP: 1.00D+00 1.07D+00 6.22D-01 8.83D-01 6.41D-01 + CP: 5.56D-01 + E= -3705.21567700377 Delta-E= -0.000000000859 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21567700377 IErMin= 7 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-03-0.783D-02 0.482D-02 0.496D-01 0.121D+00 0.339D+00 + Coeff-Com: 0.493D+00 + Coeff: 0.376D-03-0.783D-02 0.482D-02 0.496D-01 0.121D+00 0.339D+00 + Coeff: 0.493D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.69D-08 MaxDP=1.98D-06 DE=-8.59D-10 OVMax= 4.12D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 9.81D-09 CP: 1.00D+00 1.07D+00 6.23D-01 8.81D-01 6.53D-01 + CP: 6.09D-01 5.65D-01 + E= -3705.21567700395 Delta-E= -0.000000000175 Rises=F Damp=F + DIIS: error= 6.38D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21567700395 IErMin= 8 ErrMin= 6.38D-08 + ErrMax= 6.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-03-0.308D-02 0.239D-03 0.107D-01 0.338D-01 0.120D+00 + Coeff-Com: 0.257D+00 0.581D+00 + Coeff: 0.163D-03-0.308D-02 0.239D-03 0.107D-01 0.338D-01 0.120D+00 + Coeff: 0.257D+00 0.581D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.23D-09 MaxDP=6.83D-07 DE=-1.75D-10 OVMax= 9.96D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21567700 A.U. after 8 cycles + NFock= 8 Conv=0.52D-08 -V/T= 2.0042 + KE= 3.689844999890D+03 PE=-3.518843665680D+04 EE= 1.452978859935D+04 + Leave Link 502 at Fri Oct 8 01:42:01 2021, MaxMem= 4294967296 cpu: 16415.3 elap: 1077.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 271 + Leave Link 701 at Fri Oct 8 01:42:26 2021, MaxMem= 4294967296 cpu: 346.4 elap: 22.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 01:42:26 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 01:47:11 2021, MaxMem= 4294967296 cpu: 4089.8 elap: 284.6 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54819461D+00 3.96127769D-02-1.50579988D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000002485 0.000000286 0.000003713 + 2 6 0.000012025 0.000002270 -0.000036343 + 3 6 0.000002674 0.000003726 -0.000003870 + 4 6 0.000048627 -0.000013418 0.000022634 + 5 6 -0.000028107 0.000017236 -0.000009385 + 6 6 0.000017598 -0.000020711 -0.000020335 + 7 1 0.000008256 0.000003570 0.000000672 + 8 1 0.000003810 -0.000005391 -0.000001773 + 9 1 -0.000038141 -0.000030655 -0.000031412 + 10 1 -0.000015290 0.000002808 -0.000009051 + 11 8 -0.000061587 0.000022352 -0.000018931 + 12 6 0.000043902 0.000047216 0.000065082 + 13 1 -0.000015098 -0.000006622 0.000028441 + 14 1 -0.000019204 0.000004173 -0.000005366 + 15 17 0.025978453 -0.003885779 0.005921594 + 16 6 0.000307428 0.000081053 0.000018651 + 17 7 -0.000191042 -0.000237752 -0.000201588 + 18 1 -0.000007664 0.000069269 0.000003285 + 19 7 -0.000139679 -0.000148165 0.000078333 + 20 1 -0.000027960 0.000042301 -0.000006467 + 21 6 -0.000001482 0.000041439 0.000056312 + 22 6 -0.000015935 0.000008149 -0.000017739 + 23 1 0.000001280 0.000002836 0.000008827 + 24 6 0.000002888 -0.000025824 -0.000023581 + 25 6 0.000018536 0.000003258 -0.000002447 + 26 1 -0.000000335 -0.000012104 0.000002399 + 27 1 -0.000001485 0.000003608 0.000000536 + 28 6 -0.000004795 -0.000005969 0.000016649 + 29 1 -0.000007716 -0.000003316 0.000004796 + 30 1 -0.000006019 -0.000003079 0.000026479 + 31 1 -0.000006644 0.000001199 -0.000001369 + 32 1 0.000000591 0.000003379 0.000003258 + 33 1 0.000005248 0.000006415 0.000005563 + 34 1 0.000001324 -0.000005787 -0.000002380 + 35 6 0.000049158 0.000216451 -0.000007883 + 36 1 -0.000022621 0.000014432 -0.000002247 + 37 6 0.000312130 -0.000041502 0.000075453 + 38 6 -0.000007286 0.000016735 0.000012022 + 39 6 -0.000013523 0.000003932 -0.000005370 + 40 1 0.000002126 -0.000008570 0.000003074 + 41 1 0.000004470 0.000002472 0.000004182 + 42 1 0.000006572 -0.000002405 -0.000007601 + 43 6 0.000013207 0.000002675 -0.000044147 + 44 1 0.000057891 0.000021304 -0.000042418 + 45 1 0.000003448 0.000014569 -0.000006871 + 46 1 0.000006738 0.000008776 0.000008951 + 47 6 0.000002480 -0.000020415 -0.000002869 + 48 1 -0.000000298 -0.000002086 -0.000002249 + 49 1 -0.000001556 0.000001834 0.000000168 + 50 1 -0.000005534 -0.000001236 0.000001919 + 51 8 -0.000212172 0.000089710 -0.000090473 + 52 6 0.000048714 0.000054410 -0.000000086 + 53 6 0.000022299 0.000002079 0.000036842 + 54 6 0.000012520 -0.000014286 0.000016169 + 55 6 0.000003985 -0.000001188 -0.000018771 + 56 1 -0.000023850 0.000003655 0.000004989 + 57 1 -0.000005368 0.000008592 -0.000018177 + 58 1 -0.000004821 0.000002436 -0.000003211 + 59 1 -0.000001728 0.000001768 -0.000001775 + 60 1 -0.000003483 -0.000002849 -0.000007201 + 61 1 -0.000004194 -0.000005497 0.000013779 + 62 7 -0.000083659 -0.000012830 0.000044894 + 63 6 -0.000011797 -0.000029743 0.000016360 + 64 1 -0.000010828 0.000002830 -0.000008938 + 65 1 -0.000002971 0.000003449 -0.000004127 + 66 1 0.000001631 0.000002583 -0.000003539 + 67 6 -0.000036946 -0.000016571 0.000006211 + 68 6 0.000045422 0.000014816 0.000011605 + 69 6 -0.000046366 -0.000001786 0.000009733 + 70 6 -0.000005134 -0.000018849 0.000023805 + 71 1 0.000006251 -0.000009926 0.000012094 + 72 6 0.000013021 0.000017315 0.000007099 + 73 1 0.000014670 -0.000009819 -0.000011380 + 74 6 -0.000020622 -0.000009269 -0.000005600 + 75 1 -0.000016301 -0.000001040 0.000001271 + 76 7 0.000022922 -0.000031656 0.000066929 + 77 6 0.000084129 -0.000040273 -0.000046297 + 78 6 -0.000014284 0.000038070 -0.000039475 + 79 6 -0.000036370 0.000020978 -0.000006722 + 80 6 0.000039739 -0.000047027 0.000021254 + 81 1 -0.000004289 0.000016766 0.000005994 + 82 6 0.000006350 0.000003434 0.000002633 + 83 1 -0.000000265 0.000001247 -0.000003025 + 84 1 -0.000002755 0.000002136 -0.000019655 + 85 1 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-0.000015106 -0.000023633 + 108 6 0.000004873 0.000007549 0.000002173 + 109 6 -0.000002197 -0.000003416 0.000004067 + 110 1 -0.000005164 -0.000004487 0.000002583 + 111 1 0.000000859 -0.000002029 -0.000000850 + 112 1 0.000005439 0.000002615 0.000004546 + 113 6 -0.000033779 0.000065496 0.000016082 + 114 1 -0.000008426 0.000006194 0.000008542 + 115 16 0.000042470 -0.000023793 0.000014541 + 116 6 0.004032078 0.010482951 0.005750627 + 117 1 -0.000010598 -0.000019822 0.000012292 + 118 8 -0.000200240 -0.000007804 0.000008938 + 119 6 -0.004024137 -0.010412106 -0.005879723 + 120 1 -0.000018020 -0.000067332 0.000091630 + 121 6 0.003219952 0.014862887 0.002171410 + 122 6 0.000033475 0.000023122 -0.000014229 + 123 1 -0.000013116 -0.000021683 -0.000003662 + 124 1 -0.000021548 -0.000013734 -0.000014169 + 125 1 -0.000003387 0.000001753 0.000005007 + 126 6 -0.000197909 -0.000204074 -0.000096803 + 127 1 0.000051890 0.000056279 0.000121071 + 128 1 -0.029044976 -0.010889809 -0.008041245 + 129 1 0.000074186 0.000072472 -0.000030059 + 130 1 0.000051362 -0.000124098 -0.000029779 + 131 6 0.000000029 0.000018424 0.000027928 + 132 6 0.000007783 0.000000800 0.000001989 + 133 1 -0.000025948 0.000004716 -0.000017876 + 134 1 -0.000004510 -0.000000689 0.000004668 + 135 6 0.000008250 0.000016485 0.000022755 + 136 6 -0.000014403 -0.000008631 0.000001320 + 137 1 0.000010378 0.000002356 0.000002117 + 138 1 -0.000000147 0.000001616 -0.000000670 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029044976 RMS 0.002360703 + Leave Link 716 at Fri Oct 8 01:47:11 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022538854 RMS 0.001088464 + Search for a local minimum. + Step number 59 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .93385D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 + DE= -6.64D-06 DEPred=-4.17D-06 R= 1.59D+00 + TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 4.7475D-01 9.9558D-02 + Trust test= 1.59D+00 RLast= 3.32D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 + ITU= 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 0 + ITU= -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00187 0.00210 0.00256 0.00272 0.00274 + Eigenvalues --- 0.00325 0.00335 0.00374 0.00406 0.00461 + Eigenvalues --- 0.00506 0.00552 0.00603 0.00660 0.00689 + Eigenvalues --- 0.00739 0.00865 0.00875 0.00906 0.01007 + Eigenvalues --- 0.01065 0.01236 0.01258 0.01365 0.01402 + Eigenvalues --- 0.01431 0.01492 0.01504 0.01526 0.01662 + Eigenvalues --- 0.01665 0.01758 0.01783 0.01789 0.01792 + Eigenvalues --- 0.01803 0.01830 0.01850 0.01856 0.01859 + Eigenvalues --- 0.01926 0.01959 0.01975 0.01999 0.02001 + Eigenvalues --- 0.02011 0.02015 0.02025 0.02044 0.02067 + Eigenvalues --- 0.02081 0.02090 0.02104 0.02108 0.02122 + Eigenvalues --- 0.02125 0.02134 0.02136 0.02139 0.02150 + Eigenvalues --- 0.02153 0.02158 0.02165 0.02171 0.02175 + Eigenvalues --- 0.02177 0.02184 0.02198 0.02205 0.02242 + Eigenvalues --- 0.02257 0.02281 0.02290 0.02389 0.02448 + Eigenvalues --- 0.02575 0.02756 0.02861 0.02917 0.03042 + Eigenvalues --- 0.03117 0.03259 0.03567 0.03602 0.03668 + Eigenvalues --- 0.03900 0.03962 0.04100 0.04198 0.04244 + Eigenvalues --- 0.04270 0.04481 0.04589 0.04619 0.04690 + Eigenvalues --- 0.04785 0.04826 0.04838 0.04878 0.05013 + Eigenvalues --- 0.05053 0.05097 0.05110 0.05162 0.05224 + Eigenvalues --- 0.05312 0.05319 0.05335 0.05371 0.05390 + Eigenvalues --- 0.05416 0.05458 0.05472 0.05534 0.05545 + Eigenvalues --- 0.05574 0.05597 0.05674 0.05686 0.05722 + Eigenvalues --- 0.05739 0.05751 0.05790 0.05799 0.05811 + Eigenvalues --- 0.05906 0.05997 0.06087 0.06313 0.06389 + Eigenvalues --- 0.06473 0.06575 0.06847 0.06888 0.07003 + Eigenvalues --- 0.07033 0.07126 0.07280 0.07586 0.07608 + Eigenvalues --- 0.07903 0.07951 0.07956 0.08084 0.08314 + Eigenvalues --- 0.08416 0.08486 0.08552 0.08828 0.08986 + Eigenvalues --- 0.09358 0.09469 0.09872 0.10397 0.10811 + Eigenvalues --- 0.11068 0.11242 0.11446 0.11736 0.11938 + Eigenvalues --- 0.12011 0.12453 0.13402 0.13649 0.13907 + Eigenvalues --- 0.14448 0.14917 0.15339 0.15662 0.15752 + Eigenvalues --- 0.15898 0.15911 0.15953 0.15969 0.15984 + Eigenvalues --- 0.15984 0.15988 0.15990 0.15993 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16010 + Eigenvalues --- 0.16016 0.16024 0.16031 0.16039 0.16050 + Eigenvalues --- 0.16057 0.16071 0.16083 0.16109 0.16150 + Eigenvalues --- 0.16415 0.16817 0.17586 0.18342 0.18696 + Eigenvalues --- 0.19061 0.19300 0.19998 0.20268 0.20544 + Eigenvalues --- 0.21167 0.21663 0.21939 0.21991 0.22006 + Eigenvalues --- 0.22011 0.22282 0.22317 0.22456 0.22643 + Eigenvalues --- 0.22699 0.22830 0.23229 0.23514 0.23561 + Eigenvalues --- 0.23702 0.23979 0.24039 0.24309 0.24396 + Eigenvalues --- 0.24666 0.24696 0.24731 0.24805 0.24906 + Eigenvalues --- 0.24924 0.25029 0.25234 0.25419 0.25565 + Eigenvalues --- 0.25971 0.26483 0.26528 0.26995 0.27427 + Eigenvalues --- 0.27842 0.28432 0.28545 0.28598 0.28678 + Eigenvalues --- 0.28822 0.28997 0.29070 0.29303 0.29368 + Eigenvalues --- 0.29447 0.29580 0.29875 0.30388 0.30710 + Eigenvalues --- 0.31134 0.31701 0.32482 0.32678 0.33157 + Eigenvalues --- 0.33521 0.33529 0.33601 0.33662 0.33700 + Eigenvalues --- 0.33767 0.33855 0.33876 0.33877 0.33887 + Eigenvalues --- 0.33904 0.33909 0.33926 0.33931 0.33942 + Eigenvalues --- 0.33949 0.33958 0.34008 0.34009 0.34012 + Eigenvalues --- 0.34022 0.34032 0.34055 0.34093 0.34100 + Eigenvalues --- 0.34110 0.34127 0.34132 0.34147 0.34159 + Eigenvalues --- 0.34176 0.34206 0.34212 0.34239 0.34249 + Eigenvalues --- 0.34291 0.34311 0.34345 0.34349 0.34403 + Eigenvalues --- 0.34516 0.34561 0.34609 0.34681 0.34747 + Eigenvalues --- 0.34798 0.34868 0.34887 0.34896 0.34900 + Eigenvalues --- 0.34926 0.34953 0.34982 0.34989 0.34995 + Eigenvalues --- 0.35010 0.35015 0.35034 0.35060 0.35098 + Eigenvalues --- 0.35118 0.35154 0.35176 0.35308 0.35447 + Eigenvalues --- 0.35522 0.35591 0.35599 0.35874 0.36114 + Eigenvalues --- 0.36456 0.36617 0.36745 0.36811 0.37169 + Eigenvalues --- 0.37570 0.38692 0.39082 0.39405 0.39573 + Eigenvalues --- 0.39870 0.40044 0.40276 0.40498 0.40691 + Eigenvalues --- 0.40895 0.41146 0.41852 0.41875 0.42012 + Eigenvalues --- 0.42159 0.42546 0.42738 0.42756 0.43030 + Eigenvalues --- 0.43278 0.44003 0.44280 0.44590 0.45151 + Eigenvalues --- 0.45985 0.46433 0.46788 0.47056 0.47678 + Eigenvalues --- 0.47841 0.47908 0.48270 0.48553 0.49025 + Eigenvalues --- 0.49097 0.49155 0.49659 0.50030 0.51653 + Eigenvalues --- 0.53723 0.54612 0.55524 0.57495 0.59004 + Eigenvalues --- 0.61203 0.76826 0.95137 0.95944 1.03403 + Eigenvalues --- 1.58961 2.87097 4.37248 6.24055 17.72620 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 + RFO step: Lambda=-7.00312366D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.64D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.9279886585D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 4.42D-07 Info= 0 Equed=N FErr= 4.55D-12 BErr= 8.11D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.37917 0.01880 -0.24208 -0.38202 0.08706 + RFO-DIIS coefs: 0.01272 0.27840 0.02136 -0.41503 0.24163 + Iteration 1 RMS(Cart)= 0.00467245 RMS(Int)= 0.00000283 + Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000116 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 + Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 + ITry= 1 IFail=0 DXMaxC= 2.30D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63166 -0.00001 0.00008 -0.00002 0.00006 2.63172 + R2 2.64306 0.00007 -0.00005 0.00001 -0.00004 2.64302 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64092 -0.00006 -0.00005 0.00001 -0.00004 2.64088 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64748 -0.00059 0.00001 -0.00002 -0.00001 2.64747 + R7 2.59169 -0.00080 -0.00006 0.00003 -0.00003 2.59166 + R8 2.64320 0.00006 -0.00002 0.00000 -0.00002 2.64319 + R9 2.86273 0.00023 0.00007 -0.00002 0.00005 2.86278 + R10 2.63183 0.00007 0.00004 0.00000 0.00004 2.63187 + R11 2.05117 0.00005 -0.00005 0.00001 -0.00004 2.05113 + R12 2.05684 0.00000 0.00002 0.00000 0.00001 2.05685 + R13 2.71668 -0.00043 0.00008 -0.00005 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0.08448 + D365 -2.69890 0.00049 -0.00144 -0.00012 -0.00157 -2.70047 + D366 2.08875 -0.00009 -0.00025 -0.00035 -0.00060 2.08815 + D367 -2.17631 -0.00075 -0.00060 -0.00028 -0.00088 -2.17719 + D368 2.12961 0.00012 0.00100 -0.00053 0.00047 2.13008 + D369 -0.65388 0.00071 -0.00094 -0.00005 -0.00100 -0.65487 + D370 -2.14941 0.00013 0.00025 -0.00028 -0.00003 -2.14944 + D371 -0.13129 -0.00052 -0.00010 -0.00020 -0.00031 -0.13160 + D372 -2.15430 0.00003 0.00102 -0.00049 0.00054 -2.15376 + D373 1.34540 0.00061 -0.00092 0.00000 -0.00093 1.34448 + D374 -0.15014 0.00004 0.00027 -0.00023 0.00004 -0.15010 + D375 1.86799 -0.00062 -0.00008 -0.00016 -0.00024 1.86775 + D376 -0.73292 -0.00057 -0.00065 -0.00049 -0.00114 -0.73406 + D377 3.06229 0.00135 -0.00111 -0.00036 -0.00146 3.06082 + D378 1.48485 0.00072 0.00002 -0.00042 -0.00040 1.48445 + D379 -1.00313 0.00264 -0.00044 -0.00029 -0.00073 -1.00385 + D380 -2.83616 -0.00008 -0.00016 -0.00033 -0.00049 -2.83664 + D381 0.95905 0.00184 -0.00062 -0.00020 -0.00081 0.95824 + D382 1.04109 0.00151 0.00136 -0.00017 0.00119 1.04228 + D383 3.09525 0.00149 0.00195 -0.00048 0.00147 3.09672 + D384 -1.12398 0.00150 0.00154 -0.00033 0.00121 -1.12278 + D385 3.06318 0.00014 0.00084 -0.00030 0.00054 3.06372 + D386 -1.16585 0.00012 0.00143 -0.00060 0.00082 -1.16503 + D387 0.89810 0.00013 0.00102 -0.00046 0.00056 0.89866 + D388 -0.71893 -0.00161 0.00112 -0.00033 0.00079 -0.71813 + D389 1.33523 -0.00163 0.00171 -0.00063 0.00107 1.33631 + D390 -2.88400 -0.00162 0.00130 -0.00049 0.00081 -2.88319 + D391 2.00920 -0.00117 0.00074 0.00045 0.00119 2.01039 + D392 -2.19011 -0.00249 0.00062 0.00057 0.00119 -2.18892 + D393 -0.15829 -0.00115 0.00061 0.00011 0.00072 -0.15757 + D394 -0.49747 0.00013 0.00037 0.00056 0.00093 -0.49655 + D395 1.58640 -0.00120 0.00025 0.00068 0.00093 1.58733 + D396 -2.66497 0.00014 0.00024 0.00022 0.00046 -2.66451 + D397 3.13237 0.00000 0.00004 0.00002 0.00005 3.13242 + D398 -0.00983 0.00000 0.00001 -0.00001 0.00000 -0.00983 + D399 -0.01707 0.00000 -0.00013 -0.00012 -0.00025 -0.01731 + D400 3.12392 0.00000 -0.00015 -0.00015 -0.00030 3.12362 + D401 -0.01553 0.00000 0.00008 -0.00002 0.00005 -0.01547 + D402 3.13545 0.00000 0.00010 -0.00006 0.00004 3.13549 + D403 3.12547 0.00000 0.00006 -0.00006 0.00000 3.12547 + D404 -0.00674 0.00000 0.00007 -0.00009 -0.00002 -0.00676 + D405 0.01763 0.00000 -0.00007 0.00003 -0.00004 0.01759 + D406 -3.13339 0.00000 -0.00009 0.00007 -0.00002 -3.13341 + D407 -3.12478 0.00000 -0.00001 0.00001 0.00000 -3.12478 + D408 0.00739 0.00000 -0.00003 0.00005 0.00001 0.00741 + Item Value Threshold Converged? + Maximum Force 0.000795 0.000450 NO + RMS Force 0.000093 0.000300 YES + Maximum Displacement 0.023006 0.001800 NO + RMS Displacement 0.004674 0.001200 NO + Predicted change in Energy=-2.902040D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 01:47:43 2021, MaxMem= 4294967296 cpu: 362.3 elap: 31.7 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.62D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.099710 -5.539445 -2.066607 + 2 6 0 -3.401725 -4.485468 -2.925317 + 3 6 0 -2.762949 -3.254091 -2.755989 + 4 6 0 -1.810619 -3.066832 -1.745669 + 5 6 0 -1.541057 -4.129987 -0.877661 + 6 6 0 -2.179739 -5.358370 -1.028809 + 7 1 0 -3.598110 -6.498485 -2.196658 + 8 1 0 -4.136459 -4.589427 -3.720886 + 9 1 0 -0.821110 -3.974671 -0.080374 + 10 1 0 -1.956988 -6.174760 -0.344273 + 11 8 0 -3.104766 -2.223305 -3.593551 + 12 6 0 -3.087261 -0.951198 -2.924081 + 13 1 0 -3.773654 -1.000592 -2.070140 + 14 1 0 -3.468277 -0.224285 -3.645915 + 15 17 0 -1.472319 1.957215 -3.765298 + 16 6 0 -1.075404 3.128539 0.291839 + 17 7 0 -2.220003 2.556791 -0.158534 + 18 1 0 -2.218492 2.180480 -1.101857 + 19 7 0 -0.053094 3.088469 -0.601705 + 20 1 0 -0.292793 2.673807 -1.499891 + 21 6 0 1.041040 4.055848 -0.690900 + 22 6 0 0.807469 4.901357 -1.957344 + 23 1 0 0.970668 4.695474 0.189464 + 24 6 0 3.563011 4.273912 -1.167377 + 25 6 0 1.965789 5.835261 -2.295918 + 26 1 0 0.643906 4.220924 -2.807918 + 27 1 0 -0.128755 5.458016 -1.821746 + 28 6 0 3.256130 5.033449 -2.454866 + 29 1 0 4.469087 3.664238 -1.271989 + 30 1 0 3.772780 4.997222 -0.370467 + 31 1 0 1.733558 6.391228 -3.213534 + 32 1 0 2.091707 6.582446 -1.497097 + 33 1 0 4.099136 5.690782 -2.704405 + 34 1 0 3.148242 4.326190 -3.292335 + 35 6 0 -3.373050 2.256120 0.668695 + 36 1 0 -3.311619 2.935255 1.518810 + 37 6 0 -3.250199 0.802496 1.142643 + 38 6 0 -4.709667 2.565713 -0.074402 + 39 6 0 -5.879236 2.270099 0.876645 + 40 1 0 -5.912231 1.212337 1.167246 + 41 1 0 -5.815369 2.876905 1.788865 + 42 1 0 -6.830034 2.508818 0.383759 + 43 6 0 -4.876487 1.733199 -1.352949 + 44 1 0 -4.066713 1.908706 -2.072754 + 45 1 0 -4.911161 0.662351 -1.132083 + 46 1 0 -5.813342 2.012615 -1.852401 + 47 6 0 -4.707350 4.061491 -0.427890 + 48 1 0 -4.586257 4.680651 0.470442 + 49 1 0 -3.892219 4.307020 -1.118452 + 50 1 0 -5.655355 4.336019 -0.908234 + 51 8 0 -2.964410 -0.078684 0.314431 + 52 6 0 -3.331345 -0.881564 2.943662 + 53 6 0 -3.652680 1.502407 3.529967 + 54 6 0 -3.682905 -0.707429 4.446665 + 55 6 0 -3.281622 0.724215 4.790090 + 56 1 0 -4.704974 1.813966 3.553172 + 57 1 0 -3.023655 2.384421 3.378194 + 58 1 0 -4.766925 -0.833114 4.572900 + 59 1 0 -3.182280 -1.464907 5.057282 + 60 1 0 -3.799828 1.111126 5.673986 + 61 1 0 -2.204289 0.794409 4.979038 + 62 7 0 -3.441414 0.522643 2.443149 + 63 6 0 -4.360350 -1.790145 2.261669 + 64 1 0 -4.084206 -2.011793 1.228624 + 65 1 0 -4.459398 -2.729292 2.817687 + 66 1 0 -5.338071 -1.294131 2.270878 + 67 6 0 -1.889316 -1.374149 2.793245 + 68 6 0 -1.609534 -2.713933 2.627197 + 69 6 0 -0.802801 -0.459914 2.898401 + 70 6 0 -0.276432 -3.197271 2.589008 + 71 1 0 -2.411552 -3.438884 2.516359 + 72 6 0 0.499671 -0.896361 2.892000 + 73 1 0 -0.994698 0.607525 2.966414 + 74 6 0 0.804163 -2.275636 2.751370 + 75 1 0 1.313006 -0.176754 2.977263 + 76 7 0 2.780102 2.686532 0.534659 + 77 6 0 3.253197 1.388370 0.595712 + 78 6 0 2.957936 3.305491 1.780430 + 79 6 0 3.719460 1.171859 1.893385 + 80 6 0 3.512711 2.376158 2.625707 + 81 1 0 3.781005 2.541215 3.662336 + 82 6 0 2.606469 4.718056 2.114855 + 83 1 0 2.990123 4.934431 3.117611 + 84 1 0 3.051565 5.447890 1.428528 + 85 1 0 1.521614 4.874644 2.130763 + 86 6 0 4.435507 0.012876 2.429025 + 87 8 0 4.867681 -0.826845 1.463779 + 88 6 0 5.592892 -2.009937 1.860300 + 89 1 0 6.609570 -1.711544 2.147426 + 90 1 0 5.116338 -2.449263 2.743289 + 91 6 0 5.585033 -2.947441 0.674170 + 92 1 0 6.147065 -3.858628 0.914229 + 93 1 0 4.559614 -3.225276 0.405975 + 94 1 0 6.046694 -2.472796 -0.200064 + 95 8 0 4.650329 -0.176220 3.616323 + 96 6 0 3.220204 0.406582 -0.504765 + 97 6 0 2.523789 -0.770820 -0.314745 + 98 6 0 4.005514 0.560895 -1.681148 + 99 6 0 2.614459 -1.839986 -1.235036 + 100 1 0 1.903309 -0.900107 0.564577 + 101 6 0 4.083160 -0.445978 -2.614461 + 102 1 0 4.576853 1.474862 -1.827089 + 103 6 0 1.955691 -3.077074 -1.003630 + 104 6 0 3.401107 -1.677255 -2.419052 + 105 1 0 4.690964 -0.316018 -3.508840 + 106 6 0 2.050147 -4.101005 -1.916716 + 107 1 0 1.372643 -3.188885 -0.094913 + 108 6 0 3.471541 -2.750997 -3.346221 + 109 6 0 2.808129 -3.933481 -3.102470 + 110 1 0 1.532300 -5.040704 -1.734650 + 111 1 0 4.062732 -2.626546 -4.252683 + 112 1 0 2.869460 -4.749338 -3.820727 + 113 6 0 2.413625 3.348175 -0.727624 + 114 1 0 2.326351 2.542353 -1.464048 + 115 16 0 -0.942957 3.821583 1.836459 + 116 6 0 -0.997081 -1.791377 -1.666002 + 117 1 0 -0.046030 -2.000960 -2.170472 + 118 8 0 -0.632924 -1.445679 -0.350840 + 119 6 0 -1.707431 -0.567932 -2.413388 + 120 1 0 -1.853141 0.167222 -1.621926 + 121 6 0 -0.760743 0.008966 -3.436691 + 122 6 0 -0.721879 -0.636541 -4.791604 + 123 1 0 -0.061426 -0.087769 -5.470108 + 124 1 0 -0.306964 -1.647004 -4.654423 + 125 1 0 -1.712320 -0.743094 -5.240249 + 126 6 0 0.579164 0.496914 -2.928372 + 127 1 0 1.417664 -0.082143 -3.324698 + 128 1 0 0.533386 1.516831 -3.325738 + 129 1 0 0.630193 0.509982 -1.837353 + 130 1 0 -1.436315 -1.130482 0.114250 + 131 6 0 2.135206 -2.766681 2.747601 + 132 6 0 2.391948 -4.104338 2.552701 + 133 1 0 2.947031 -2.064719 2.909454 + 134 1 0 3.417252 -4.468643 2.543231 + 135 6 0 0.020488 -4.573135 2.392286 + 136 6 0 1.324402 -5.015128 2.364104 + 137 1 0 -0.802223 -5.275396 2.262909 + 138 1 0 1.538854 -6.070371 2.205041 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374307 0.0355071 0.0301379 + Leave Link 202 at Fri Oct 8 01:47:43 2021, MaxMem= 4294967296 cpu: 5.8 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.9884497422 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034971343 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.5849526079 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7246 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.37D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 635 + GePol: Fraction of low-weight points (<1% of avg) = 8.76% + GePol: Cavity surface area = 895.578 Ang**2 + GePol: Cavity volume = 1287.623 Ang**3 + Leave Link 301 at Fri Oct 8 01:47:44 2021, MaxMem= 4294967296 cpu: 7.0 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 01:48:05 2021, MaxMem= 4294967296 cpu: 294.6 elap: 20.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 01:48:06 2021, MaxMem= 4294967296 cpu: 14.3 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000902 0.000016 -0.000017 Ang= -0.10 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 1.00D-01 ExpMax= 5.61D+04 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -3705.10225306847 + Leave Link 401 at Fri Oct 8 01:48:25 2021, MaxMem= 4294967296 cpu: 287.0 elap: 18.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 950000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157513548. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.93D-14 for 905. + Iteration 1 A*A^-1 deviation from orthogonality is 5.53D-15 for 4301 3853. + Iteration 1 A^-1*A deviation from unit magnitude is 1.93D-14 for 905. + Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 4520 453. + E= -3705.21557418445 + DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21557418445 IErMin= 1 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-05 BMatP= 6.11D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=1.01D-03 OVMax= 1.20D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.18D-05 CP: 1.00D+00 + E= -3705.21567917136 Delta-E= -0.000104986910 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21567917136 IErMin= 2 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.11D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.660D-01 0.107D+01 + Coeff: -0.660D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=1.22D-04 DE=-1.05D-04 OVMax= 2.48D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.70D-06 CP: 1.00D+00 1.06D+00 + E= -3705.21567990646 Delta-E= -0.000000735105 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21567990646 IErMin= 3 ErrMin= 1.44D-05 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-07 BMatP= 6.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-01 0.580D+00 0.460D+00 + Coeff: -0.402D-01 0.580D+00 0.460D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=9.63D-07 MaxDP=1.00D-04 DE=-7.35D-07 OVMax= 2.23D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.47D-07 CP: 1.00D+00 1.07D+00 5.89D-01 + E= -3705.21568040253 Delta-E= -0.000000496071 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568040253 IErMin= 4 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 5.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.974D-02 0.125D+00 0.256D+00 0.628D+00 + Coeff: -0.974D-02 0.125D+00 0.256D+00 0.628D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=3.18D-05 DE=-4.96D-07 OVMax= 8.65D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.35D-07 CP: 1.00D+00 1.07D+00 6.68D-01 7.42D-01 + E= -3705.21568045504 Delta-E= -0.000000052511 Rises=F Damp=F + DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568045504 IErMin= 5 ErrMin= 2.35D-06 + ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02 0.133D-01 0.107D+00 0.383D+00 0.498D+00 + Coeff: -0.162D-02 0.133D-01 0.107D+00 0.383D+00 0.498D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=1.50D-05 DE=-5.25D-08 OVMax= 2.72D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 7.19D-08 CP: 1.00D+00 1.07D+00 6.77D-01 8.15D-01 5.73D-01 + E= -3705.21568046567 Delta-E= -0.000000010630 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568046567 IErMin= 6 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-03-0.115D-01 0.287D-01 0.145D+00 0.304D+00 0.533D+00 + Coeff: 0.428D-03-0.115D-01 0.287D-01 0.145D+00 0.304D+00 0.533D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.18D-08 MaxDP=5.26D-06 DE=-1.06D-08 OVMax= 7.58D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.23D-08 CP: 1.00D+00 1.07D+00 6.81D-01 8.19D-01 6.23D-01 + CP: 5.51D-01 + E= -3705.21568046579 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 3.55D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21568046579 IErMin= 7 ErrMin= 3.55D-07 + ErrMax= 3.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.429D-03-0.859D-02 0.614D-02 0.476D-01 0.133D+00 0.322D+00 + Coeff-Com: 0.499D+00 + Coeff: 0.429D-03-0.859D-02 0.614D-02 0.476D-01 0.133D+00 0.322D+00 + Coeff: 0.499D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=1.67D-06 DE=-1.16D-10 OVMax= 2.50D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.24D-09 CP: 1.00D+00 1.07D+00 6.82D-01 8.18D-01 6.25D-01 + CP: 5.94D-01 5.77D-01 + E= -3705.21568046658 Delta-E= -0.000000000789 Rises=F Damp=F + DIIS: error= 7.85D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -3705.21568046658 IErMin= 8 ErrMin= 7.85D-08 + ErrMax= 7.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03-0.332D-02 0.462D-03 0.106D-01 0.388D-01 0.113D+00 + Coeff-Com: 0.265D+00 0.575D+00 + Coeff: 0.180D-03-0.332D-02 0.462D-03 0.106D-01 0.388D-01 0.113D+00 + Coeff: 0.265D+00 0.575D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.49D-09 MaxDP=4.09D-07 DE=-7.89D-10 OVMax= 9.25D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568047 A.U. after 8 cycles + NFock= 8 Conv=0.45D-08 -V/T= 2.0042 + KE= 3.689845551766D+03 PE=-3.519042750708D+04 EE= 1.453078132224D+04 + Leave Link 502 at Fri Oct 8 02:04:57 2021, MaxMem= 4294967296 cpu: 15479.4 elap: 991.6 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Fri Oct 8 02:05:25 2021, MaxMem= 4294967296 cpu: 399.8 elap: 28.4 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 02:05:25 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 02:09:52 2021, MaxMem= 4294967296 cpu: 3971.0 elap: 266.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54798787D+00 2.82329245D-02-1.50102998D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000010639 0.000007887 0.000022225 + 2 6 0.000014492 -0.000020957 -0.000028329 + 3 6 -0.000029645 0.000010908 -0.000027399 + 4 6 0.000020734 -0.000000420 0.000022175 + 5 6 -0.000004768 -0.000005486 0.000001279 + 6 6 -0.000001741 -0.000005215 -0.000017715 + 7 1 0.000006988 0.000002807 -0.000000828 + 8 1 0.000003095 -0.000000209 -0.000001243 + 9 1 -0.000016595 -0.000019239 -0.000025395 + 10 1 -0.000011585 0.000003860 -0.000003427 + 11 8 -0.000031565 0.000020028 -0.000006626 + 12 6 0.000015551 0.000034930 0.000070427 + 13 1 0.000010550 -0.000001326 0.000029421 + 14 1 -0.000012966 0.000010432 -0.000009216 + 15 17 0.025945405 -0.003882633 0.005933153 + 16 6 0.000274718 0.000062794 0.000013219 + 17 7 -0.000181828 -0.000140763 -0.000172218 + 18 1 0.000024923 0.000059693 0.000006147 + 19 7 -0.000123525 -0.000133352 0.000087816 + 20 1 -0.000030451 0.000038520 -0.000031806 + 21 6 0.000024860 0.000057500 0.000048467 + 22 6 -0.000024450 -0.000000796 -0.000016449 + 23 1 0.000003829 -0.000002842 -0.000000144 + 24 6 0.000010073 -0.000019475 -0.000015463 + 25 6 0.000006239 0.000004491 0.000000265 + 26 1 -0.000004308 -0.000000538 -0.000006520 + 27 1 -0.000005878 0.000004914 0.000003504 + 28 6 -0.000001307 0.000000664 0.000014146 + 29 1 -0.000004049 -0.000004515 0.000004668 + 30 1 -0.000001069 0.000002207 0.000008729 + 31 1 -0.000002863 0.000001281 0.000001534 + 32 1 0.000000726 0.000002852 0.000004325 + 33 1 0.000004842 0.000005522 0.000004047 + 34 1 0.000001242 -0.000005410 -0.000001147 + 35 6 0.000056549 0.000174943 0.000016417 + 36 1 -0.000042049 0.000007293 0.000006256 + 37 6 0.000191727 -0.000051243 0.000088190 + 38 6 -0.000034831 0.000009462 0.000017303 + 39 6 0.000000641 0.000008289 -0.000031678 + 40 1 0.000003502 0.000000841 0.000005620 + 41 1 0.000009401 0.000001214 0.000002407 + 42 1 0.000002247 0.000001820 -0.000005208 + 43 6 0.000026597 -0.000005050 -0.000024251 + 44 1 0.000023114 0.000018111 -0.000034176 + 45 1 -0.000003294 0.000008189 -0.000004340 + 46 1 0.000002732 0.000004792 -0.000000289 + 47 6 0.000004450 -0.000028176 -0.000007368 + 48 1 0.000000485 -0.000001188 -0.000000868 + 49 1 -0.000008296 0.000001538 0.000002417 + 50 1 -0.000005369 0.000000137 0.000003623 + 51 8 -0.000115013 0.000067881 -0.000079276 + 52 6 0.000021964 0.000022637 0.000011918 + 53 6 -0.000018076 -0.000018697 0.000032691 + 54 6 -0.000003882 -0.000014133 -0.000000283 + 55 6 0.000016123 0.000008621 -0.000033397 + 56 1 -0.000007223 -0.000006906 -0.000003397 + 57 1 0.000008457 0.000007098 -0.000016255 + 58 1 0.000002279 0.000006311 -0.000002819 + 59 1 0.000002984 0.000000301 -0.000000984 + 60 1 -0.000008353 -0.000002706 -0.000004124 + 61 1 -0.000001888 -0.000006123 0.000013654 + 62 7 0.000004155 0.000028359 0.000026540 + 63 6 -0.000022375 -0.000006808 0.000002695 + 64 1 -0.000011091 0.000005058 -0.000002853 + 65 1 -0.000004602 0.000000129 -0.000003217 + 66 1 -0.000000338 0.000003371 -0.000004865 + 67 6 -0.000028004 -0.000009504 0.000002677 + 68 6 0.000041203 0.000023839 0.000006302 + 69 6 -0.000051475 -0.000008916 -0.000001420 + 70 6 -0.000012307 -0.000019763 0.000015393 + 71 1 0.000009725 -0.000005275 0.000007761 + 72 6 0.000020832 0.000014444 -0.000000212 + 73 1 0.000001862 -0.000016627 -0.000006446 + 74 6 -0.000017763 -0.000005119 -0.000007724 + 75 1 -0.000007648 -0.000006547 -0.000000069 + 76 7 0.000009081 -0.000006471 0.000067179 + 77 6 0.000067018 -0.000036534 -0.000031536 + 78 6 -0.000023708 0.000039237 -0.000003522 + 79 6 -0.000005796 0.000003443 0.000029740 + 80 6 0.000037832 -0.000029000 -0.000008423 + 81 1 -0.000010334 0.000007489 0.000006392 + 82 6 0.000005950 0.000000775 0.000006386 + 83 1 0.000004969 -0.000004124 -0.000002762 + 84 1 -0.000011687 0.000005095 -0.000008900 + 85 1 -0.000015310 -0.000015119 0.000003705 + 86 6 -0.000107147 0.000059695 -0.000017745 + 87 8 0.000033770 -0.000038603 -0.000003066 + 88 6 0.000012421 0.000012513 0.000007002 + 89 1 -0.000002040 -0.000005775 0.000002597 + 90 1 0.000007932 -0.000000521 -0.000002706 + 91 6 0.000004147 0.000001042 -0.000006919 + 92 1 -0.000003554 0.000000371 0.000001833 + 93 1 0.000004719 -0.000004645 0.000004540 + 94 1 0.000000431 -0.000000233 0.000001460 + 95 8 0.000040817 -0.000021163 0.000001523 + 96 6 0.000000514 0.000033811 -0.000047096 + 97 6 -0.000001299 -0.000014516 0.000036332 + 98 6 0.000022589 0.000000706 0.000030378 + 99 6 -0.000006970 -0.000031447 -0.000017148 + 100 1 0.000001861 -0.000003772 -0.000008682 + 101 6 -0.000013228 0.000019460 -0.000008445 + 102 1 -0.000016980 -0.000002742 -0.000006799 + 103 6 -0.000001374 0.000038708 0.000017338 + 104 6 -0.000010335 -0.000034783 -0.000004403 + 105 1 -0.000001018 -0.000003335 -0.000001035 + 106 6 0.000004126 -0.000011455 0.000004452 + 107 1 0.000012464 -0.000011243 -0.000006656 + 108 6 0.000010164 0.000014423 0.000003008 + 109 6 -0.000002062 -0.000007042 0.000000294 + 110 1 -0.000001786 0.000001073 0.000004085 + 111 1 -0.000002431 -0.000004804 -0.000002657 + 112 1 0.000007077 0.000004316 0.000005695 + 113 6 -0.000036693 0.000016554 -0.000023172 + 114 1 -0.000007106 0.000001130 0.000007365 + 115 16 0.000042906 -0.000030176 0.000024653 + 116 6 0.003995937 0.010448020 0.005756521 + 117 1 0.000002439 -0.000022809 0.000005527 + 118 8 -0.000168373 0.000021218 0.000027243 + 119 6 -0.003851804 -0.010457863 -0.005993582 + 120 1 -0.000015342 -0.000063915 0.000039591 + 121 6 0.003127638 0.014898381 0.002276552 + 122 6 0.000080763 0.000016462 -0.000026856 + 123 1 -0.000024436 -0.000019462 -0.000007423 + 124 1 -0.000040759 -0.000011955 0.000001766 + 125 1 -0.000011921 -0.000003598 -0.000008015 + 126 6 -0.000137908 -0.000127130 -0.000084625 + 127 1 0.000043315 0.000047098 0.000098006 + 128 1 -0.029048406 -0.010925634 -0.008028498 + 129 1 0.000047844 0.000040154 -0.000013751 + 130 1 0.000022854 -0.000102113 0.000002802 + 131 6 0.000007543 0.000016772 0.000005008 + 132 6 0.000008932 -0.000009597 -0.000009273 + 133 1 -0.000022056 0.000000790 -0.000014685 + 134 1 -0.000003230 0.000001999 0.000002730 + 135 6 0.000008365 0.000013798 0.000017533 + 136 6 -0.000015898 -0.000008259 -0.000000289 + 137 1 0.000009070 0.000003513 0.000000440 + 138 1 -0.000001963 0.000001781 0.000001023 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029048406 RMS 0.002360576 + Leave Link 716 at Fri Oct 8 02:09:52 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022540470 RMS 0.001085653 + Search for a local minimum. + Step number 60 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .45957D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 + DE= -3.46D-06 DEPred=-2.90D-06 R= 1.19D+00 + TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 4.7475D-01 7.8124D-02 + Trust test= 1.19D+00 RLast= 2.60D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 0 + ITU= 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00183 0.00189 0.00256 0.00273 0.00274 + Eigenvalues --- 0.00324 0.00330 0.00393 0.00397 0.00467 + Eigenvalues --- 0.00506 0.00553 0.00598 0.00646 0.00689 + Eigenvalues --- 0.00755 0.00852 0.00881 0.00926 0.00996 + Eigenvalues --- 0.01040 0.01222 0.01285 0.01358 0.01403 + Eigenvalues --- 0.01429 0.01491 0.01507 0.01539 0.01629 + Eigenvalues --- 0.01665 0.01755 0.01783 0.01788 0.01793 + Eigenvalues --- 0.01802 0.01820 0.01851 0.01855 0.01857 + Eigenvalues --- 0.01923 0.01955 0.01969 0.01997 0.02001 + Eigenvalues --- 0.02008 0.02012 0.02021 0.02037 0.02063 + Eigenvalues --- 0.02079 0.02090 0.02104 0.02108 0.02122 + Eigenvalues --- 0.02125 0.02133 0.02137 0.02139 0.02150 + Eigenvalues --- 0.02154 0.02159 0.02165 0.02171 0.02174 + Eigenvalues --- 0.02178 0.02182 0.02197 0.02205 0.02245 + Eigenvalues --- 0.02252 0.02282 0.02294 0.02337 0.02413 + Eigenvalues --- 0.02578 0.02746 0.02859 0.02920 0.03029 + Eigenvalues --- 0.03116 0.03288 0.03572 0.03606 0.03669 + Eigenvalues --- 0.03889 0.03961 0.04073 0.04200 0.04233 + Eigenvalues --- 0.04263 0.04498 0.04583 0.04639 0.04707 + Eigenvalues --- 0.04790 0.04802 0.04852 0.04880 0.05028 + Eigenvalues --- 0.05055 0.05098 0.05114 0.05170 0.05228 + Eigenvalues --- 0.05313 0.05328 0.05337 0.05377 0.05384 + Eigenvalues --- 0.05417 0.05453 0.05469 0.05543 0.05546 + Eigenvalues --- 0.05574 0.05593 0.05666 0.05679 0.05699 + Eigenvalues --- 0.05741 0.05752 0.05785 0.05801 0.05813 + Eigenvalues --- 0.05908 0.05995 0.06087 0.06322 0.06398 + Eigenvalues --- 0.06493 0.06567 0.06849 0.06890 0.07003 + Eigenvalues --- 0.07016 0.07122 0.07273 0.07542 0.07591 + Eigenvalues --- 0.07906 0.07952 0.07956 0.08082 0.08314 + Eigenvalues --- 0.08416 0.08485 0.08561 0.08802 0.08901 + Eigenvalues --- 0.09309 0.09460 0.09855 0.10303 0.10812 + Eigenvalues --- 0.11125 0.11246 0.11464 0.11764 0.11892 + Eigenvalues --- 0.12009 0.12363 0.13406 0.13639 0.13789 + Eigenvalues --- 0.14426 0.14908 0.15362 0.15693 0.15771 + Eigenvalues --- 0.15882 0.15932 0.15956 0.15965 0.15983 + Eigenvalues --- 0.15984 0.15988 0.15990 0.15991 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16012 + Eigenvalues --- 0.16018 0.16023 0.16032 0.16039 0.16052 + Eigenvalues --- 0.16055 0.16070 0.16084 0.16110 0.16142 + Eigenvalues --- 0.16427 0.16799 0.17548 0.18316 0.18811 + Eigenvalues --- 0.18991 0.19159 0.19975 0.20268 0.20532 + Eigenvalues --- 0.21221 0.21630 0.21942 0.21975 0.22000 + Eigenvalues --- 0.22010 0.22159 0.22310 0.22332 0.22649 + Eigenvalues --- 0.22696 0.22783 0.23272 0.23510 0.23554 + Eigenvalues --- 0.23738 0.24003 0.24055 0.24312 0.24409 + Eigenvalues --- 0.24660 0.24705 0.24736 0.24810 0.24919 + Eigenvalues --- 0.24927 0.25034 0.25230 0.25431 0.25556 + Eigenvalues --- 0.26025 0.26475 0.26561 0.26995 0.27430 + Eigenvalues --- 0.27821 0.28346 0.28547 0.28628 0.28673 + Eigenvalues --- 0.28821 0.28975 0.29076 0.29314 0.29370 + Eigenvalues --- 0.29446 0.29580 0.29988 0.30510 0.30994 + Eigenvalues --- 0.31147 0.31702 0.32556 0.32653 0.33160 + Eigenvalues --- 0.33521 0.33529 0.33603 0.33655 0.33705 + Eigenvalues --- 0.33766 0.33849 0.33876 0.33881 0.33888 + Eigenvalues --- 0.33907 0.33909 0.33926 0.33931 0.33941 + Eigenvalues --- 0.33949 0.33958 0.34008 0.34010 0.34012 + Eigenvalues --- 0.34023 0.34041 0.34055 0.34094 0.34103 + Eigenvalues --- 0.34110 0.34128 0.34132 0.34150 0.34158 + Eigenvalues --- 0.34177 0.34206 0.34212 0.34241 0.34254 + Eigenvalues --- 0.34297 0.34319 0.34346 0.34351 0.34404 + Eigenvalues --- 0.34517 0.34563 0.34626 0.34680 0.34760 + Eigenvalues --- 0.34806 0.34886 0.34894 0.34896 0.34901 + Eigenvalues --- 0.34926 0.34959 0.34982 0.34989 0.35000 + Eigenvalues --- 0.35011 0.35015 0.35037 0.35061 0.35108 + Eigenvalues --- 0.35118 0.35169 0.35192 0.35313 0.35465 + Eigenvalues --- 0.35524 0.35591 0.35602 0.35965 0.36117 + Eigenvalues --- 0.36535 0.36611 0.36745 0.36827 0.37177 + Eigenvalues --- 0.37553 0.38682 0.39096 0.39443 0.39620 + Eigenvalues --- 0.39873 0.40071 0.40255 0.40488 0.40756 + Eigenvalues --- 0.40922 0.41130 0.41859 0.41895 0.42022 + Eigenvalues --- 0.42157 0.42549 0.42732 0.42762 0.43092 + Eigenvalues --- 0.43344 0.44016 0.44318 0.44649 0.45242 + Eigenvalues --- 0.45952 0.46435 0.46920 0.47276 0.47673 + Eigenvalues --- 0.47844 0.47908 0.48262 0.48681 0.49029 + Eigenvalues --- 0.49105 0.49154 0.49671 0.50016 0.52186 + Eigenvalues --- 0.53783 0.54710 0.55693 0.57486 0.57705 + Eigenvalues --- 0.61313 0.77286 0.92840 0.95333 1.02208 + Eigenvalues --- 1.59698 2.71719 4.56843 5.92736 17.69303 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 + RFO step: Lambda=-4.68583154D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.46D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.7277475215D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 4.75D-07 Info= 0 Equed=N FErr= 6.29D-12 BErr= 3.97D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.60283 0.16695 -1.28475 -0.05522 0.66331 + RFO-DIIS coefs: 0.20347 -0.42402 0.09331 0.11643 -0.08232 + Iteration 1 RMS(Cart)= 0.00342861 RMS(Int)= 0.00000190 + Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000111 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 + Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 + ITry= 1 IFail=0 DXMaxC= 1.84D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63172 -0.00003 0.00003 -0.00003 0.00001 2.63173 + R2 2.64302 0.00007 0.00000 0.00000 0.00001 2.64303 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64088 -0.00005 0.00001 0.00001 0.00001 2.64090 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64747 -0.00059 -0.00005 0.00001 -0.00004 2.64743 + R7 2.59166 -0.00080 -0.00001 0.00004 0.00003 2.59169 + R8 2.64319 0.00005 0.00001 0.00000 0.00001 2.64320 + R9 2.86278 0.00025 0.00002 -0.00003 -0.00001 2.86277 + R10 2.63187 0.00006 0.00001 -0.00001 0.00000 2.63187 + R11 2.05113 0.00003 -0.00003 0.00001 -0.00002 2.05111 + R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 + R13 2.71671 -0.00043 -0.00004 0.00000 -0.00004 2.71667 + R14 2.07250 -0.00002 -0.00005 0.00002 -0.00003 2.07247 + R15 2.06545 0.00000 -0.00002 0.00001 -0.00001 2.06544 + R16 2.87315 0.00042 0.00014 -0.00001 0.00013 2.87328 + R17 5.43089 -0.00522 -0.00109 0.00040 -0.00068 5.43021 + R18 3.96843 -0.00691 0.00000 0.00000 0.00000 3.96842 + R19 5.01455 0.00426 0.00060 0.00017 0.00076 5.01531 + R20 3.96843 0.02254 0.00000 0.00000 0.00000 3.96843 + R21 2.56324 -0.00022 -0.00018 -0.00015 -0.00032 2.56291 + R22 2.56693 0.00017 0.00026 0.00008 0.00034 2.56727 + R23 3.20903 -0.00004 -0.00005 -0.00002 -0.00007 3.20896 + R24 1.91923 -0.00001 -0.00005 0.00001 -0.00005 1.91918 + R25 2.74123 -0.00005 -0.00001 -0.00006 -0.00006 2.74117 + R26 1.92357 -0.00005 0.00000 -0.00002 -0.00002 1.92355 + R27 2.76502 0.00001 0.00002 0.00004 0.00006 2.76508 + R28 2.91123 -0.00001 -0.00003 -0.00005 -0.00008 2.91115 + R29 2.06068 0.00000 0.00002 0.00000 0.00001 2.06069 + R30 2.91908 -0.00004 -0.00015 0.00009 -0.00006 2.91902 + R31 2.88362 0.00000 0.00000 0.00001 0.00001 2.88363 + R32 2.08146 -0.00001 -0.00002 0.00001 -0.00001 2.08145 + R33 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 + R34 2.88374 0.00002 0.00006 0.00001 0.00007 2.88380 + R35 2.07321 0.00001 0.00001 0.00000 0.00001 2.07323 + R36 2.07203 0.00000 -0.00003 0.00002 -0.00001 2.07202 + R37 2.91009 -0.00001 -0.00008 -0.00001 -0.00009 2.91000 + R38 2.88649 0.00005 0.00006 -0.00001 0.00005 2.88654 + R39 2.07444 0.00000 -0.00001 0.00000 0.00000 2.07444 + R40 2.08064 0.00000 0.00001 0.00000 0.00000 2.08064 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 + R43 2.05945 0.00000 0.00003 0.00002 0.00005 2.05950 + R44 2.89858 0.00006 0.00012 0.00003 0.00014 2.89873 + R45 2.94857 -0.00001 0.00009 -0.00019 -0.00010 2.94847 + R46 2.34820 0.00002 -0.00002 -0.00005 -0.00007 2.34813 + R47 2.53969 -0.00006 -0.00017 0.00006 -0.00011 2.53958 + R48 2.90291 0.00003 -0.00006 0.00006 0.00000 2.90291 + R49 2.90034 -0.00006 -0.00005 0.00003 -0.00002 2.90032 + R50 2.90447 -0.00003 -0.00006 -0.00003 -0.00008 2.90439 + R51 2.07388 0.00000 0.00002 0.00000 0.00002 2.07390 + R52 2.07392 0.00000 -0.00001 0.00000 -0.00002 2.07390 + R53 2.07349 0.00000 0.00000 0.00000 0.00001 2.07349 + R54 2.07410 -0.00004 -0.00002 0.00000 -0.00002 2.07409 + R55 2.06724 -0.00001 0.00001 0.00003 0.00004 2.06728 + R56 2.07459 0.00000 0.00003 -0.00002 0.00001 2.07460 + R57 2.07442 0.00000 -0.00001 0.00000 -0.00001 2.07441 + R58 2.07147 0.00001 -0.00001 0.00001 0.00001 2.07148 + R59 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 + R60 3.52596 0.00012 0.00073 0.00059 0.00132 3.52728 + R61 2.93543 0.00000 -0.00015 0.00002 -0.00013 2.93530 + R62 2.82476 -0.00003 -0.00011 0.00000 -0.00010 2.82466 + R63 2.89658 -0.00003 0.00007 -0.00003 0.00005 2.89662 + R64 2.89363 0.00005 0.00013 0.00004 0.00016 2.89380 + R65 2.88527 0.00004 0.00012 0.00000 0.00012 2.88539 + R66 2.07434 -0.00001 -0.00008 0.00000 -0.00008 2.07426 + R67 2.06721 0.00000 0.00007 -0.00002 0.00005 2.06726 + R68 2.79382 -0.00002 0.00004 -0.00002 0.00002 2.79384 + R69 2.88366 0.00002 0.00001 -0.00002 -0.00001 2.88365 + R70 2.07598 0.00000 -0.00001 0.00002 0.00000 2.07598 + R71 2.06772 0.00000 0.00001 -0.00001 0.00000 2.06772 + R72 2.06967 0.00000 0.00000 -0.00001 0.00000 2.06967 + R73 2.07119 0.00000 0.00000 -0.00001 -0.00001 2.07118 + R74 2.06367 0.00000 -0.00001 0.00000 -0.00002 2.06365 + R75 2.07092 0.00000 -0.00001 0.00000 -0.00001 2.07091 + R76 2.07186 0.00000 0.00000 0.00000 0.00001 2.07187 + R77 2.60541 -0.00001 -0.00001 0.00002 0.00001 2.60541 + R78 2.69072 0.00003 0.00003 -0.00001 0.00002 2.69074 + R79 2.68064 0.00003 0.00001 0.00001 0.00002 2.68066 + R80 2.05370 0.00001 0.00001 -0.00001 0.00000 2.05370 + R81 2.59585 -0.00001 0.00002 -0.00001 0.00000 2.59586 + R82 2.05353 -0.00002 0.00001 -0.00001 -0.00001 2.05352 + R83 2.70136 0.00002 0.00002 -0.00001 0.00001 2.70137 + R84 2.68571 -0.00001 -0.00001 0.00000 0.00000 2.68571 + R85 2.68241 0.00000 0.00003 -0.00002 0.00002 2.68242 + R86 2.05852 0.00000 0.00002 -0.00001 0.00001 2.05852 + R87 2.68102 0.00000 0.00000 -0.00001 -0.00001 2.68102 + R88 2.61355 0.00003 -0.00003 0.00004 0.00001 2.61356 + R89 2.65012 0.00002 0.00004 -0.00001 0.00003 2.65016 + R90 2.78081 -0.00001 0.00005 -0.00008 -0.00004 2.78077 + R91 2.63766 -0.00001 -0.00003 -0.00001 -0.00004 2.63763 + R92 2.78761 0.00000 0.00008 -0.00006 0.00002 2.78763 + R93 2.59514 0.00000 0.00002 0.00000 0.00002 2.59516 + R94 2.82241 -0.00001 -0.00001 -0.00004 -0.00004 2.82237 + R95 2.69203 -0.00001 -0.00006 0.00002 -0.00004 2.69200 + R96 2.76629 0.00000 -0.00002 0.00002 0.00000 2.76629 + R97 2.04739 0.00000 0.00001 0.00000 0.00000 2.04739 + R98 2.06968 0.00000 0.00001 0.00000 0.00000 2.06969 + R99 2.07166 0.00000 -0.00002 0.00003 0.00001 2.07167 + R100 2.07154 -0.00002 -0.00001 -0.00003 -0.00004 2.07150 + R101 2.55191 0.00000 0.00000 0.00001 0.00001 2.55191 + R102 2.30793 0.00000 0.00001 0.00001 0.00001 2.30794 + R103 2.72728 -0.00001 0.00002 -0.00001 0.00002 2.72730 + R104 2.07450 0.00000 0.00000 0.00001 0.00001 2.07451 + R105 2.06990 0.00001 -0.00004 0.00000 -0.00004 2.06987 + R106 2.85710 0.00000 0.00004 -0.00003 0.00001 2.85711 + R107 2.07334 0.00000 0.00000 0.00000 0.00000 2.07335 + R108 2.07061 0.00001 -0.00002 0.00001 -0.00001 2.07060 + R109 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 + R110 2.60986 0.00003 -0.00003 0.00003 0.00001 2.60987 + R111 2.68873 0.00001 0.00003 0.00001 0.00004 2.68878 + R112 2.67132 0.00002 0.00013 -0.00003 0.00010 2.67142 + R113 2.04834 0.00001 0.00002 0.00001 0.00003 2.04837 + R114 2.59856 -0.00002 -0.00006 0.00000 -0.00006 2.59850 + R115 2.05543 0.00001 0.00002 0.00000 0.00002 2.05545 + R116 2.68442 0.00000 0.00000 -0.00001 -0.00002 2.68440 + R117 2.70382 0.00001 -0.00007 0.00003 -0.00004 2.70378 + R118 2.68542 0.00001 0.00007 -0.00002 0.00005 2.68547 + R119 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 02:12:00 2021, MaxMem= 4294967296 cpu: 1587.1 elap: 127.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.78D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.111848 -5.529640 -2.067885 + 2 6 0 -3.411943 -4.474683 -2.926070 + 3 6 0 -2.769141 -3.245262 -2.757722 + 4 6 0 -1.815054 -3.060864 -1.748562 + 5 6 0 -1.547093 -4.125014 -0.881268 + 6 6 0 -2.189596 -5.351503 -1.031600 + 7 1 0 -3.613443 -6.487111 -2.197222 + 8 1 0 -4.148115 -4.576435 -3.720594 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0 -3.441319 0.521208 2.442502 + 63 6 0 -4.361388 -1.790535 2.251447 + 64 1 0 -4.082880 -2.009861 1.218549 + 65 1 0 -4.462684 -2.730966 2.804868 + 66 1 0 -5.338661 -1.293614 2.259512 + 67 6 0 -1.891147 -1.377916 2.788850 + 68 6 0 -1.612259 -2.717598 2.620461 + 69 6 0 -0.804006 -0.464770 2.897101 + 70 6 0 -0.279492 -3.201934 2.582879 + 71 1 0 -2.414705 -3.441681 2.507089 + 72 6 0 0.498124 -0.902252 2.891403 + 73 1 0 -0.995202 0.602662 2.967112 + 74 6 0 0.801659 -2.281503 2.748401 + 75 1 0 1.312011 -0.183557 2.979110 + 76 7 0 2.784212 2.682877 0.537447 + 77 6 0 3.254866 1.383787 0.597725 + 78 6 0 2.963083 3.300711 1.783649 + 79 6 0 3.720834 1.165654 1.895211 + 80 6 0 3.515806 2.369683 2.628423 + 81 1 0 3.784192 2.533665 3.665200 + 82 6 0 2.614265 4.713688 2.118998 + 83 1 0 2.997280 4.928305 3.122378 + 84 1 0 3.061659 5.443256 1.433872 + 85 1 0 1.529740 4.872488 2.133914 + 86 6 0 4.434347 0.004763 2.430099 + 87 8 0 4.867391 -0.833608 1.464063 + 88 6 0 5.589732 -2.018811 1.859546 + 89 1 0 6.607124 -1.722988 2.146832 + 90 1 0 5.112230 -2.457716 2.742210 + 91 6 0 5.579810 -2.955363 0.672676 + 92 1 0 6.140678 -3.867535 0.911724 + 93 1 0 4.553874 -3.231529 0.404766 + 94 1 0 6.041714 -2.480684 -0.201412 + 95 8 0 4.645958 -0.187209 3.617519 + 96 6 0 3.220348 0.402889 -0.503511 + 97 6 0 2.522112 -0.773623 -0.314630 + 98 6 0 4.006108 0.557043 -1.679643 + 99 6 0 2.611402 -1.842190 -1.235832 + 100 1 0 1.901214 -0.902718 0.564443 + 101 6 0 4.082421 -0.449118 -2.613787 + 102 1 0 4.579010 1.470208 -1.824539 + 103 6 0 1.950925 -3.078574 -1.005596 + 104 6 0 3.398459 -1.679552 -2.419563 + 105 1 0 4.690570 -0.319350 -3.507960 + 106 6 0 2.044036 -4.101811 -1.919613 + 107 1 0 1.367676 -3.190484 -0.097029 + 108 6 0 3.467418 -2.752500 -3.347757 + 109 6 0 2.802287 -3.934259 -3.105187 + 110 1 0 1.524971 -5.041004 -1.738405 + 111 1 0 4.058874 -2.628043 -4.254045 + 112 1 0 2.862436 -4.749501 -3.824243 + 113 6 0 2.418736 3.345890 -0.724385 + 114 1 0 2.330377 2.540641 -1.461317 + 115 16 0 -0.937781 3.825107 1.840534 + 116 6 0 -0.998592 -1.787289 -1.668886 + 117 1 0 -0.048304 -1.998535 -2.174119 + 118 8 0 -0.632843 -1.443256 -0.353724 + 119 6 0 -1.706951 -0.561859 -2.414909 + 120 1 0 -1.850866 0.172914 -1.622847 + 121 6 0 -0.759889 0.014408 -3.438183 + 122 6 0 -0.722140 -0.630573 -4.793356 + 123 1 0 -0.060840 -0.082640 -5.471713 + 124 1 0 -0.308573 -1.641660 -4.656453 + 125 1 0 -1.712726 -0.735622 -5.242032 + 126 6 0 0.580868 0.500456 -2.929910 + 127 1 0 1.418554 -0.078683 -3.327674 + 128 1 0 0.535442 1.521088 -3.325699 + 129 1 0 0.631994 0.512315 -1.838851 + 130 1 0 -1.435982 -1.129021 0.112468 + 131 6 0 2.132314 -2.773593 2.745217 + 132 6 0 2.388174 -4.111052 2.547785 + 133 1 0 2.944490 -2.072660 2.909875 + 134 1 0 3.413179 -4.476204 2.538777 + 135 6 0 0.016538 -4.577625 2.383646 + 136 6 0 1.320137 -5.020594 2.356014 + 137 1 0 -0.806609 -5.278948 2.251934 + 138 1 0 1.533943 -6.075665 2.194972 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374335 0.0355131 0.0301361 + Leave Link 202 at Fri Oct 8 02:12:01 2021, MaxMem= 4294967296 cpu: 4.1 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13265.2150183234 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4035171808 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.8115011426 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7247 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.13D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 636 + GePol: Fraction of low-weight points (<1% of avg) = 8.78% + GePol: Cavity surface area = 895.524 Ang**2 + GePol: Cavity volume = 1287.591 Ang**3 + Leave Link 301 at Fri Oct 8 02:12:02 2021, MaxMem= 4294967296 cpu: 8.5 elap: 1.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 02:12:58 2021, MaxMem= 4294967296 cpu: 719.4 elap: 56.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 02:12:59 2021, MaxMem= 4294967296 cpu: 9.4 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000639 0.000007 0.000713 Ang= -0.11 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Fri Oct 8 02:13:13 2021, MaxMem= 4294967296 cpu: 183.0 elap: 14.6 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157557027. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.49D-14 for 3946. + Iteration 1 A*A^-1 deviation from orthogonality is 8.24D-15 for 4315 3425. + Iteration 1 A^-1*A deviation from unit magnitude is 2.49D-14 for 3946. + Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 7239 7094. + E= -3705.21562489165 + DIIS: error= 1.50D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21562489165 IErMin= 1 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.32D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=8.54D-06 MaxDP=7.47D-04 OVMax= 8.84D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.54D-06 CP: 1.00D+00 + E= -3705.21568308200 Delta-E= -0.000058190348 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568308200 IErMin= 2 ErrMin= 2.09D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-07 BMatP= 3.32D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.688D-01 0.107D+01 + Coeff: -0.688D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=7.65D-05 DE=-5.82D-05 OVMax= 1.41D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.15D-06 CP: 1.00D+00 1.07D+00 + E= -3705.21568356109 Delta-E= -0.000000479089 Rises=F Damp=F + DIIS: error= 9.85D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568356109 IErMin= 3 ErrMin= 9.85D-06 + ErrMax= 9.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 3.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-01 0.548D+00 0.490D+00 + Coeff: -0.388D-01 0.548D+00 0.490D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.20D-07 MaxDP=6.40D-05 DE=-4.79D-07 OVMax= 1.35D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.63D-07 CP: 1.00D+00 1.08D+00 6.50D-01 + E= -3705.21568374169 Delta-E= -0.000000180600 Rises=F Damp=F + DIIS: error= 4.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568374169 IErMin= 4 ErrMin= 4.96D-06 + ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 2.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-01 0.131D+00 0.302D+00 0.577D+00 + Coeff: -0.102D-01 0.131D+00 0.302D+00 0.577D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.46D-07 MaxDP=2.46D-05 DE=-1.81D-07 OVMax= 5.59D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.76D-07 CP: 1.00D+00 1.08D+00 7.27D-01 6.86D-01 + E= -3705.21568377675 Delta-E= -0.000000035059 Rises=F Damp=F + DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568377675 IErMin= 5 ErrMin= 1.77D-06 + ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 4.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-02 0.138D-01 0.127D+00 0.355D+00 0.506D+00 + Coeff: -0.165D-02 0.138D-01 0.127D+00 0.355D+00 0.506D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.26D-08 MaxDP=9.67D-06 DE=-3.51D-08 OVMax= 1.65D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.16D-08 CP: 1.00D+00 1.08D+00 7.39D-01 7.54D-01 6.10D-01 + E= -3705.21568378229 Delta-E= -0.000000005537 Rises=F Damp=F + DIIS: error= 5.25D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568378229 IErMin= 6 ErrMin= 5.25D-07 + ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 6.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.453D-03-0.115D-01 0.345D-01 0.134D+00 0.300D+00 0.542D+00 + Coeff: 0.453D-03-0.115D-01 0.345D-01 0.134D+00 0.300D+00 0.542D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.90D-08 MaxDP=3.03D-06 DE=-5.54D-09 OVMax= 5.07D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.58D-08 CP: 1.00D+00 1.08D+00 7.43D-01 7.64D-01 6.43D-01 + CP: 5.59D-01 + E= -3705.21568378218 Delta-E= 0.000000000109 Rises=F Damp=F + DIIS: error= 1.66D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -3705.21568378229 IErMin= 7 ErrMin= 1.66D-07 + ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-11 BMatP= 6.66D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.436D-03-0.852D-02 0.812D-02 0.450D-01 0.131D+00 0.326D+00 + Coeff-Com: 0.497D+00 + Coeff: 0.436D-03-0.852D-02 0.812D-02 0.450D-01 0.131D+00 0.326D+00 + Coeff: 0.497D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.49D-09 MaxDP=9.19D-07 DE= 1.09D-10 OVMax= 1.89D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568378 A.U. after 7 cycles + NFock= 7 Conv=0.95D-08 -V/T= 2.0042 + KE= 3.689845354591D+03 PE=-3.519087756187D+04 EE= 1.453100502235D+04 + Leave Link 502 at Fri Oct 8 02:29:14 2021, MaxMem= 4294967296 cpu: 14524.4 elap: 960.7 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Fri Oct 8 02:29:39 2021, MaxMem= 4294967296 cpu: 383.1 elap: 24.7 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 02:29:39 2021, MaxMem= 4294967296 cpu: 2.8 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 02:34:16 2021, MaxMem= 4294967296 cpu: 4020.0 elap: 276.3 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54727935D+00 2.33479771D-02-1.49665329D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000009664 0.000007149 0.000018513 + 2 6 0.000008316 -0.000022152 -0.000012994 + 3 6 -0.000028950 0.000009927 -0.000024145 + 4 6 0.000002362 0.000003840 0.000002949 + 5 6 0.000007626 -0.000011707 0.000008143 + 6 6 -0.000007749 0.000003685 -0.000009626 + 7 1 0.000003197 0.000000767 -0.000001453 + 8 1 0.000002337 0.000002348 -0.000000633 + 9 1 0.000003793 -0.000006867 -0.000013208 + 10 1 -0.000004201 0.000001688 0.000000243 + 11 8 0.000001900 0.000002733 -0.000001136 + 12 6 -0.000013679 0.000023121 0.000026833 + 13 1 0.000017631 -0.000000515 0.000017263 + 14 1 -0.000007000 0.000004215 -0.000004336 + 15 17 0.025892078 -0.003929549 0.005906887 + 16 6 0.000131048 0.000023024 0.000018891 + 17 7 -0.000120092 -0.000057081 -0.000078845 + 18 1 0.000038189 0.000038132 0.000000712 + 19 7 -0.000075118 -0.000059469 0.000077932 + 20 1 -0.000007834 0.000022170 -0.000040583 + 21 6 0.000035226 0.000051300 0.000010324 + 22 6 -0.000010003 -0.000008870 -0.000013584 + 23 1 -0.000002551 -0.000004644 -0.000003159 + 24 6 0.000009849 -0.000005760 -0.000003370 + 25 6 -0.000004083 0.000001004 -0.000000105 + 26 1 0.000000106 0.000004288 -0.000001946 + 27 1 -0.000003954 0.000004350 0.000005114 + 28 6 0.000001570 0.000003522 0.000006599 + 29 1 -0.000000400 0.000000047 0.000002833 + 30 1 0.000001718 0.000001000 0.000001633 + 31 1 -0.000001104 0.000000231 0.000003157 + 32 1 0.000001850 0.000000631 0.000002849 + 33 1 0.000002921 0.000002714 0.000002823 + 34 1 -0.000000007 -0.000003989 0.000000325 + 35 6 0.000040947 0.000066913 0.000028268 + 36 1 -0.000025200 -0.000002352 0.000007864 + 37 6 0.000057082 -0.000030988 0.000061378 + 38 6 -0.000020907 -0.000001628 0.000004153 + 39 6 0.000008814 0.000007845 -0.000023736 + 40 1 0.000001117 0.000005493 0.000004471 + 41 1 0.000004086 0.000001102 0.000001089 + 42 1 0.000000150 0.000002617 -0.000001040 + 43 6 0.000021299 -0.000001471 -0.000011318 + 44 1 0.000011002 0.000011171 -0.000020160 + 45 1 -0.000003831 -0.000000269 -0.000001626 + 46 1 -0.000000757 -0.000000355 -0.000004274 + 47 6 0.000008797 -0.000014673 -0.000004367 + 48 1 -0.000000941 -0.000001323 0.000000405 + 49 1 -0.000005091 0.000001944 0.000002650 + 50 1 -0.000002345 0.000002546 0.000002753 + 51 8 -0.000023834 0.000069198 -0.000023588 + 52 6 -0.000000104 0.000001854 0.000005883 + 53 6 -0.000030501 -0.000021385 0.000016959 + 54 6 -0.000012820 -0.000010265 -0.000007682 + 55 6 0.000012102 0.000008223 -0.000019256 + 56 1 0.000003533 -0.000005756 -0.000006569 + 57 1 0.000011961 0.000005280 -0.000007965 + 58 1 0.000004946 0.000004381 0.000000223 + 59 1 0.000004276 -0.000001001 -0.000001279 + 60 1 -0.000007157 -0.000001753 0.000000269 + 61 1 -0.000002514 -0.000002699 0.000006164 + 62 7 0.000052988 0.000040073 -0.000012612 + 63 6 -0.000018115 0.000001123 -0.000008756 + 64 1 -0.000004327 0.000004272 -0.000002731 + 65 1 -0.000002333 -0.000004103 -0.000002270 + 66 1 -0.000001986 0.000002100 -0.000003963 + 67 6 -0.000006312 -0.000000112 0.000001043 + 68 6 0.000017499 0.000016124 0.000006579 + 69 6 -0.000026372 -0.000011584 -0.000012502 + 70 6 -0.000006615 -0.000010816 0.000008279 + 71 1 0.000010671 -0.000002136 0.000002136 + 72 6 0.000013353 0.000003925 -0.000003032 + 73 1 -0.000004843 -0.000011578 -0.000002956 + 74 6 -0.000008511 0.000002460 -0.000002769 + 75 1 0.000000446 -0.000003273 -0.000001216 + 76 7 -0.000020385 0.000009783 0.000048139 + 77 6 0.000019236 -0.000024408 -0.000001019 + 78 6 0.000006521 0.000002124 0.000012339 + 79 6 0.000045753 -0.000016967 0.000025816 + 80 6 -0.000013480 -0.000001042 -0.000012725 + 81 1 -0.000012122 -0.000001236 0.000005050 + 82 6 0.000006999 0.000002250 0.000007099 + 83 1 0.000006649 -0.000004794 -0.000001215 + 84 1 -0.000010727 -0.000000002 -0.000001696 + 85 1 -0.000005957 -0.000001020 -0.000002960 + 86 6 -0.000012590 0.000014651 -0.000017229 + 87 8 0.000024484 -0.000021309 0.000002129 + 88 6 0.000000034 0.000011489 0.000003672 + 89 1 -0.000001149 -0.000003913 0.000001572 + 90 1 0.000006663 -0.000001584 -0.000002022 + 91 6 0.000001450 0.000008289 -0.000002474 + 92 1 -0.000000034 -0.000001918 0.000001550 + 93 1 0.000004972 0.000000609 0.000005061 + 94 1 -0.000003025 -0.000002907 0.000000992 + 95 8 -0.000006478 -0.000004376 0.000002116 + 96 6 -0.000012763 0.000028261 -0.000046690 + 97 6 -0.000006217 -0.000023251 0.000030577 + 98 6 0.000008995 0.000000875 0.000010586 + 99 6 -0.000005060 -0.000004727 -0.000031446 + 100 1 -0.000010617 -0.000003403 -0.000000309 + 101 6 0.000000802 0.000002932 0.000001538 + 102 1 -0.000007951 -0.000004825 0.000000298 + 103 6 -0.000005164 0.000022974 0.000016354 + 104 6 -0.000016977 -0.000018837 0.000013904 + 105 1 -0.000003793 -0.000000649 -0.000002833 + 106 6 -0.000000874 -0.000010192 0.000000622 + 107 1 0.000003631 -0.000002980 0.000003075 + 108 6 0.000009386 0.000010679 0.000002008 + 109 6 0.000000647 -0.000005092 0.000000157 + 110 1 0.000001724 0.000003848 0.000002957 + 111 1 -0.000002618 -0.000003654 -0.000002384 + 112 1 0.000004508 0.000002722 0.000003174 + 113 6 -0.000020536 -0.000005325 -0.000038556 + 114 1 0.000004457 0.000008598 0.000007362 + 115 16 0.000007433 -0.000008723 0.000012255 + 116 6 0.003982098 0.010427107 0.005801699 + 117 1 0.000004944 -0.000014238 0.000010099 + 118 8 -0.000092169 0.000028980 0.000021375 + 119 6 -0.003821346 -0.010427713 -0.005958862 + 120 1 -0.000016908 -0.000064285 0.000000826 + 121 6 0.003090050 0.014901726 0.002285717 + 122 6 0.000056631 -0.000015939 -0.000031677 + 123 1 -0.000014619 -0.000005410 -0.000004635 + 124 1 -0.000031088 -0.000002822 0.000013129 + 125 1 -0.000007050 -0.000002327 -0.000014724 + 126 6 0.000013796 0.000001306 -0.000090035 + 127 1 0.000004759 0.000032087 0.000064258 + 128 1 -0.029068445 -0.010947859 -0.008010707 + 129 1 -0.000005707 -0.000023563 0.000001009 + 130 1 -0.000028159 -0.000068075 -0.000001324 + 131 6 0.000007737 0.000007629 -0.000011293 + 132 6 0.000003627 -0.000011051 -0.000013607 + 133 1 -0.000015292 0.000002053 -0.000004283 + 134 1 -0.000002120 0.000002919 -0.000000367 + 135 6 0.000005225 0.000005418 0.000007654 + 136 6 -0.000007424 -0.000003212 -0.000002211 + 137 1 0.000002952 0.000002948 -0.000000043 + 138 1 -0.000001631 0.000000965 0.000001360 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029068445 RMS 0.002358983 + Leave Link 716 at Fri Oct 8 02:34:16 2021, MaxMem= 4294967296 cpu: 3.1 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022540326 RMS 0.001086061 + Search for a local minimum. + Step number 61 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .27341D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 + DE= -3.32D-06 DEPred=-1.77D-06 R= 1.87D+00 + TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 4.7475D-01 6.0324D-02 + Trust test= 1.87D+00 RLast= 2.01D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 1 + ITU= 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 -1 + ITU= 0 + Eigenvalues --- 0.00170 0.00212 0.00255 0.00270 0.00274 + Eigenvalues --- 0.00327 0.00330 0.00371 0.00403 0.00476 + Eigenvalues --- 0.00505 0.00554 0.00599 0.00659 0.00690 + Eigenvalues --- 0.00751 0.00804 0.00882 0.00918 0.00966 + Eigenvalues --- 0.01041 0.01203 0.01278 0.01349 0.01403 + Eigenvalues --- 0.01418 0.01466 0.01506 0.01525 0.01603 + Eigenvalues --- 0.01664 0.01746 0.01783 0.01786 0.01793 + Eigenvalues --- 0.01803 0.01827 0.01846 0.01854 0.01862 + Eigenvalues --- 0.01913 0.01936 0.01963 0.01986 0.02001 + Eigenvalues --- 0.02002 0.02012 0.02019 0.02038 0.02057 + Eigenvalues --- 0.02080 0.02091 0.02103 0.02108 0.02121 + Eigenvalues --- 0.02125 0.02128 0.02137 0.02140 0.02150 + Eigenvalues --- 0.02153 0.02159 0.02164 0.02169 0.02171 + Eigenvalues --- 0.02177 0.02179 0.02191 0.02205 0.02245 + Eigenvalues --- 0.02249 0.02270 0.02288 0.02321 0.02404 + Eigenvalues --- 0.02575 0.02733 0.02843 0.02932 0.03041 + Eigenvalues --- 0.03117 0.03265 0.03569 0.03607 0.03678 + Eigenvalues --- 0.03866 0.03958 0.04024 0.04188 0.04235 + Eigenvalues --- 0.04268 0.04509 0.04579 0.04635 0.04703 + Eigenvalues --- 0.04783 0.04797 0.04846 0.04879 0.05025 + Eigenvalues --- 0.05053 0.05103 0.05116 0.05170 0.05236 + Eigenvalues --- 0.05303 0.05332 0.05339 0.05370 0.05390 + Eigenvalues --- 0.05417 0.05445 0.05468 0.05542 0.05552 + Eigenvalues --- 0.05573 0.05587 0.05622 0.05680 0.05699 + Eigenvalues --- 0.05747 0.05761 0.05796 0.05801 0.05815 + Eigenvalues --- 0.05908 0.05994 0.06090 0.06293 0.06435 + Eigenvalues --- 0.06497 0.06569 0.06847 0.06888 0.06993 + Eigenvalues --- 0.07034 0.07117 0.07266 0.07502 0.07593 + Eigenvalues --- 0.07912 0.07952 0.07957 0.08071 0.08314 + Eigenvalues --- 0.08407 0.08481 0.08575 0.08672 0.08845 + Eigenvalues --- 0.09318 0.09456 0.09781 0.10267 0.10819 + Eigenvalues --- 0.11024 0.11244 0.11422 0.11768 0.12006 + Eigenvalues --- 0.12058 0.12194 0.13393 0.13561 0.13730 + Eigenvalues --- 0.14448 0.14898 0.15402 0.15661 0.15768 + Eigenvalues --- 0.15879 0.15921 0.15956 0.15974 0.15981 + Eigenvalues --- 0.15984 0.15988 0.15989 0.15992 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16004 0.16005 0.16006 0.16007 0.16012 + Eigenvalues --- 0.16018 0.16020 0.16032 0.16038 0.16045 + Eigenvalues --- 0.16059 0.16070 0.16082 0.16101 0.16150 + Eigenvalues --- 0.16452 0.16784 0.17124 0.18337 0.18692 + Eigenvalues --- 0.19053 0.19113 0.19969 0.20258 0.20520 + Eigenvalues --- 0.21171 0.21662 0.21937 0.21978 0.21998 + Eigenvalues --- 0.22011 0.22241 0.22313 0.22413 0.22661 + Eigenvalues --- 0.22706 0.22813 0.23253 0.23493 0.23552 + Eigenvalues --- 0.23746 0.23912 0.24006 0.24310 0.24382 + Eigenvalues --- 0.24639 0.24697 0.24744 0.24813 0.24919 + Eigenvalues --- 0.24937 0.25041 0.25228 0.25437 0.25546 + Eigenvalues --- 0.25994 0.26478 0.26528 0.27013 0.27429 + Eigenvalues --- 0.27781 0.28379 0.28550 0.28639 0.28685 + Eigenvalues --- 0.28826 0.28955 0.29071 0.29311 0.29370 + Eigenvalues --- 0.29450 0.29647 0.29948 0.30491 0.30931 + Eigenvalues --- 0.31141 0.31713 0.32596 0.32689 0.33159 + Eigenvalues --- 0.33521 0.33529 0.33599 0.33646 0.33701 + Eigenvalues --- 0.33769 0.33865 0.33876 0.33885 0.33890 + Eigenvalues --- 0.33906 0.33909 0.33926 0.33931 0.33940 + Eigenvalues --- 0.33949 0.33958 0.34007 0.34010 0.34012 + Eigenvalues --- 0.34023 0.34039 0.34055 0.34093 0.34105 + Eigenvalues --- 0.34111 0.34128 0.34132 0.34149 0.34160 + Eigenvalues --- 0.34178 0.34207 0.34212 0.34243 0.34258 + Eigenvalues --- 0.34299 0.34327 0.34347 0.34354 0.34407 + Eigenvalues --- 0.34515 0.34563 0.34622 0.34652 0.34755 + Eigenvalues --- 0.34784 0.34876 0.34888 0.34897 0.34900 + Eigenvalues --- 0.34926 0.34959 0.34983 0.34989 0.35004 + Eigenvalues --- 0.35012 0.35015 0.35041 0.35064 0.35101 + Eigenvalues --- 0.35118 0.35167 0.35237 0.35318 0.35457 + Eigenvalues --- 0.35524 0.35591 0.35598 0.35892 0.36136 + Eigenvalues --- 0.36521 0.36627 0.36735 0.36824 0.37190 + Eigenvalues --- 0.37566 0.38701 0.39103 0.39427 0.39588 + Eigenvalues --- 0.39871 0.40063 0.40267 0.40492 0.40802 + Eigenvalues --- 0.40923 0.41194 0.41847 0.41909 0.42020 + Eigenvalues --- 0.42178 0.42557 0.42741 0.42792 0.43065 + Eigenvalues --- 0.43288 0.43873 0.44343 0.44619 0.45190 + Eigenvalues --- 0.45888 0.46430 0.46915 0.47217 0.47651 + Eigenvalues --- 0.47844 0.47919 0.48301 0.48686 0.49030 + Eigenvalues --- 0.49085 0.49149 0.49697 0.49982 0.51947 + Eigenvalues --- 0.53653 0.54661 0.55024 0.56270 0.57639 + Eigenvalues --- 0.62986 0.77201 0.87627 0.95325 1.04322 + Eigenvalues --- 1.60517 2.60910 4.53354 6.23530 17.90078 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 + RFO step: Lambda=-2.79904311D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.32D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.4864915841D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 3.30D-07 Info= 0 Equed=N FErr= 5.45D-12 BErr= 4.87D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.26091 0.37290 -0.53128 -0.54937 0.14582 + RFO-DIIS coefs: 0.47806 0.05349 -0.38280 0.16288 -0.01060 + Iteration 1 RMS(Cart)= 0.00205376 RMS(Int)= 0.00000100 + Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000082 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 + Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000033 + ITry= 1 IFail=0 DXMaxC= 1.01D-02 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63173 -0.00003 -0.00001 -0.00002 -0.00002 2.63171 + R2 2.64303 0.00006 0.00002 0.00000 0.00001 2.64304 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64090 -0.00005 0.00002 0.00001 0.00003 2.64092 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64743 -0.00058 -0.00004 0.00001 -0.00004 2.64739 + R7 2.59169 -0.00081 0.00004 -0.00002 0.00003 2.59172 + R8 2.64320 0.00003 0.00000 0.00000 0.00000 2.64320 + R9 2.86277 0.00025 -0.00002 -0.00002 -0.00004 2.86272 + R10 2.63187 0.00006 -0.00001 0.00000 0.00000 2.63187 + R11 2.05111 0.00001 -0.00001 0.00001 0.00000 2.05111 + R12 2.05685 0.00000 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-0.00069 -0.00018 -0.00087 2.08671 + D367 -2.17787 -0.00074 -0.00071 -0.00023 -0.00094 -2.17881 + D368 2.12977 0.00013 -0.00079 -0.00013 -0.00092 2.12886 + D369 -0.65489 0.00072 -0.00041 0.00007 -0.00033 -0.65523 + D370 -2.14971 0.00015 -0.00058 -0.00013 -0.00071 -2.15042 + D371 -0.13197 -0.00052 -0.00059 -0.00019 -0.00078 -0.13275 + D372 -2.15404 0.00001 -0.00074 -0.00016 -0.00090 -2.15494 + D373 1.34448 0.00060 -0.00036 0.00004 -0.00032 1.34416 + D374 -0.15034 0.00003 -0.00053 -0.00017 -0.00070 -0.15103 + D375 1.86740 -0.00063 -0.00054 -0.00022 -0.00076 1.86664 + D376 -0.73537 -0.00054 -0.00082 -0.00014 -0.00096 -0.73633 + D377 3.05966 0.00137 -0.00060 -0.00019 -0.00079 3.05887 + D378 1.48361 0.00076 -0.00057 -0.00013 -0.00070 1.48291 + D379 -1.00454 0.00267 -0.00035 -0.00018 -0.00053 -1.00508 + D380 -2.83740 -0.00008 -0.00045 -0.00035 -0.00080 -2.83821 + D381 0.95763 0.00183 -0.00023 -0.00040 -0.00063 0.95699 + D382 1.04309 0.00150 0.00008 -0.00027 -0.00019 1.04290 + D383 3.09726 0.00148 -0.00027 -0.00028 -0.00055 3.09671 + D384 -1.12222 0.00149 -0.00016 -0.00023 -0.00039 -1.12261 + D385 3.06426 0.00013 -0.00008 -0.00025 -0.00033 3.06392 + D386 -1.16476 0.00012 -0.00043 -0.00026 -0.00069 -1.16545 + D387 0.89895 0.00013 -0.00032 -0.00021 -0.00053 0.89842 + D388 -0.71775 -0.00163 -0.00023 -0.00023 -0.00046 -0.71821 + D389 1.33642 -0.00164 -0.00058 -0.00024 -0.00082 1.33560 + D390 -2.88306 -0.00163 -0.00047 -0.00019 -0.00066 -2.88372 + D391 2.01154 -0.00118 0.00109 0.00024 0.00133 2.01287 + D392 -2.18769 -0.00251 0.00111 0.00007 0.00118 -2.18651 + D393 -0.15714 -0.00111 0.00051 0.00038 0.00089 -0.15624 + D394 -0.49525 0.00011 0.00128 0.00023 0.00151 -0.49374 + D395 1.58871 -0.00122 0.00130 0.00006 0.00136 1.59007 + D396 -2.66392 0.00019 0.00070 0.00037 0.00107 -2.66285 + D397 3.13241 0.00000 0.00004 -0.00002 0.00002 3.13243 + D398 -0.00988 0.00000 -0.00002 0.00002 0.00000 -0.00988 + D399 -0.01767 0.00000 -0.00021 0.00000 -0.00021 -0.01788 + D400 3.12322 0.00000 -0.00027 0.00004 -0.00023 3.12299 + D401 -0.01550 -0.00001 0.00001 -0.00005 -0.00004 -0.01554 + D402 3.13549 0.00000 -0.00003 0.00000 -0.00003 3.13546 + D403 3.12539 0.00000 -0.00005 -0.00001 -0.00006 3.12533 + D404 -0.00680 0.00000 -0.00009 0.00004 -0.00005 -0.00685 + D405 0.01767 0.00000 0.00003 0.00000 0.00003 0.01770 + D406 -3.13337 0.00000 0.00007 -0.00004 0.00002 -3.13334 + D407 -3.12466 0.00001 0.00001 0.00007 0.00008 -3.12459 + D408 0.00749 0.00000 0.00005 0.00002 0.00007 0.00756 + Item Value Threshold Converged? + Maximum Force 0.000256 0.000450 YES + RMS Force 0.000027 0.000300 YES + Maximum Displacement 0.010100 0.001800 NO + RMS Displacement 0.002054 0.001200 NO + Predicted change in Energy=-9.287979D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 02:34:27 2021, MaxMem= 4294967296 cpu: 159.0 elap: 11.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.25D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.122138 -5.522300 -2.069473 + 2 6 0 -3.420017 -4.466566 -2.927456 + 3 6 0 -2.774024 -3.238755 -2.759457 + 4 6 0 -1.819166 -3.056698 -1.750628 + 5 6 0 -1.553255 -4.121615 -0.883643 + 6 6 0 -2.198817 -5.346524 -1.033729 + 7 1 0 -3.626244 -6.478486 -2.198560 + 8 1 0 -4.156808 -4.566464 -3.721642 + 9 1 0 -0.830581 -3.970624 -0.088007 + 10 1 0 -1.978717 -6.164302 -0.349991 + 11 8 0 -3.111067 -2.206287 -3.596929 + 12 6 0 -3.087988 -0.934390 -2.927302 + 13 1 0 -3.775232 -0.980603 -2.073891 + 14 1 0 -3.464919 -0.205407 -3.649179 + 15 17 0 -1.466406 1.968066 -3.764730 + 16 6 0 -1.066006 3.132767 0.298848 + 17 7 0 -2.211035 2.562195 -0.150979 + 18 1 0 -2.210480 2.186439 -1.094473 + 19 7 0 -0.043114 3.089373 -0.594337 + 20 1 0 -0.283544 2.675022 -1.492422 + 21 6 0 1.052806 4.054701 -0.684469 + 22 6 0 0.820779 4.901000 -1.950574 + 23 1 0 0.984414 4.694373 0.196029 + 24 6 0 3.575173 4.266887 -1.161039 + 25 6 0 1.981294 5.832189 -2.289155 + 26 1 0 0.655328 4.221166 -2.801248 + 27 1 0 -0.114027 5.459950 -1.814612 + 28 6 0 3.269817 5.027446 -2.448360 + 29 1 0 4.479888 3.655223 -1.265929 + 30 1 0 3.786504 4.989525 -0.363944 + 31 1 0 1.750321 6.388824 -3.206683 + 32 1 0 2.109033 6.579012 -1.490282 + 33 1 0 4.114207 5.682983 -2.697930 + 34 1 0 3.160229 4.320541 -3.285906 + 35 6 0 -3.365145 2.264452 0.675741 + 36 1 0 -3.298963 2.939650 1.528669 + 37 6 0 -3.247774 0.807978 1.142827 + 38 6 0 -4.700697 2.583650 -0.065031 + 39 6 0 -5.871128 2.291663 0.886101 + 40 1 0 -5.909454 1.233304 1.173913 + 41 1 0 -5.803563 2.895778 1.799817 + 42 1 0 -6.821037 2.536591 0.394531 + 43 6 0 -4.872943 1.755730 -1.345827 + 44 1 0 -4.062867 1.929428 -2.065723 + 45 1 0 -4.912722 0.684353 -1.128244 + 46 1 0 -5.808819 2.041296 -1.843642 + 47 6 0 -4.690356 4.080348 -0.414133 + 48 1 0 -4.565666 4.696170 0.485989 + 49 1 0 -3.874008 4.323443 -1.104132 + 50 1 0 -5.636933 4.361454 -0.893479 + 51 8 0 -2.961239 -0.069622 0.311175 + 52 6 0 -3.335536 -0.885052 2.934730 + 53 6 0 -3.651638 1.496607 3.533203 + 54 6 0 -3.691594 -0.718256 4.437401 + 55 6 0 -3.286444 0.710058 4.789969 + 56 1 0 -4.702633 1.812352 3.555868 + 57 1 0 -3.018903 2.377080 3.387801 + 58 1 0 -4.776481 -0.840840 4.559252 + 59 1 0 -3.195622 -1.480833 5.045460 + 60 1 0 -3.805448 1.093792 5.674772 + 61 1 0 -2.209330 0.775339 4.981870 + 62 7 0 -3.441891 0.521950 2.441498 + 63 6 0 -4.363467 -1.788767 2.244667 + 64 1 0 -4.083443 -2.006707 1.211890 + 65 1 0 -4.466523 -2.729979 2.796432 + 66 1 0 -5.340296 -1.290960 2.251927 + 67 6 0 -1.893714 -1.379260 2.786203 + 68 6 0 -1.616007 -2.718987 2.616221 + 69 6 0 -0.805745 -0.467381 2.896923 + 70 6 0 -0.283674 -3.204622 2.579314 + 71 1 0 -2.419063 -3.442090 2.500911 + 72 6 0 0.495941 -0.906168 2.891956 + 73 1 0 -0.995954 0.600129 2.968273 + 74 6 0 0.798232 -2.285519 2.747294 + 75 1 0 1.310510 -0.188477 2.981532 + 76 7 0 2.787904 2.679437 0.539493 + 77 6 0 3.256285 1.379481 0.599388 + 78 6 0 2.967138 3.296295 1.786142 + 79 6 0 3.721243 1.159907 1.896975 + 80 6 0 3.517964 2.363914 2.630676 + 81 1 0 3.786320 2.527030 3.667597 + 82 6 0 2.620452 4.709619 2.122201 + 83 1 0 3.002500 4.922627 3.126292 + 84 1 0 3.070133 5.438983 1.438347 + 85 1 0 1.536213 4.870371 2.135903 + 86 6 0 4.432589 -0.002456 2.431568 + 87 8 0 4.865915 -0.840249 1.465159 + 88 6 0 5.586147 -2.026880 1.860172 + 89 1 0 6.603760 -1.732812 2.148489 + 90 1 0 5.107317 -2.465833 2.742083 + 91 6 0 5.575881 -2.962381 0.672479 + 92 1 0 6.135530 -3.875415 0.911110 + 93 1 0 4.549817 -3.237112 0.403588 + 94 1 0 6.038973 -2.487479 -0.200861 + 95 8 0 4.642126 -0.196169 3.619078 + 96 6 0 3.220961 0.399258 -0.502380 + 97 6 0 2.521440 -0.776645 -0.314395 + 98 6 0 4.007260 0.553218 -1.678202 + 99 6 0 2.609749 -1.844738 -1.236255 + 100 1 0 1.900208 -0.905622 0.564477 + 101 6 0 4.082753 -0.452461 -2.612910 + 102 1 0 4.581394 1.465744 -1.822284 + 103 6 0 1.947676 -3.080456 -1.007087 + 104 6 0 3.397276 -1.682225 -2.419694 + 105 1 0 4.691366 -0.322860 -3.506791 + 106 6 0 2.039640 -4.103105 -1.921895 + 107 1 0 1.364128 -3.192391 -0.098702 + 108 6 0 3.465032 -2.754525 -3.348711 + 109 6 0 2.798294 -3.935602 -3.107216 + 110 1 0 1.519348 -5.041779 -1.741522 + 111 1 0 4.056847 -2.630137 -4.254773 + 112 1 0 2.857434 -4.750314 -3.826957 + 113 6 0 2.423598 3.343665 -0.722018 + 114 1 0 2.334339 2.538960 -1.459444 + 115 16 0 -0.932933 3.827240 1.842705 + 116 6 0 -1.000074 -1.784846 -1.670863 + 117 1 0 -0.050418 -1.997758 -2.176607 + 118 8 0 -0.633119 -1.441910 -0.355753 + 119 6 0 -1.706487 -0.557688 -2.415890 + 120 1 0 -1.849218 0.176558 -1.623203 + 121 6 0 -0.758424 0.018079 -3.438694 + 122 6 0 -0.721005 -0.626437 -4.794071 + 123 1 0 -0.059191 -0.078745 -5.472137 + 124 1 0 -0.307869 -1.637765 -4.657476 + 125 1 0 -1.711565 -0.730801 -5.242926 + 126 6 0 0.582887 0.502364 -2.929849 + 127 1 0 1.420015 -0.076708 -3.328797 + 128 1 0 0.538175 1.523701 -3.324044 + 129 1 0 0.633900 0.512680 -1.838758 + 130 1 0 -1.435903 -1.127690 0.111106 + 131 6 0 2.128399 -2.778919 2.744789 + 132 6 0 2.383104 -4.116348 2.545632 + 133 1 0 2.941103 -2.079071 2.911566 + 134 1 0 3.407746 -4.482531 2.537177 + 135 6 0 0.011176 -4.580310 2.378333 + 136 6 0 1.314368 -5.024536 2.351374 + 137 1 0 -0.812550 -5.280606 2.244779 + 138 1 0 1.527302 -6.079571 2.188957 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374339 0.0355152 0.0301340 + Leave Link 202 at Fri Oct 8 02:34:28 2021, MaxMem= 4294967296 cpu: 5.3 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13265.1514338949 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4035078501 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.7479260448 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7244 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.29D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 631 + GePol: Fraction of low-weight points (<1% of avg) = 8.71% + GePol: Cavity surface area = 895.533 Ang**2 + GePol: Cavity volume = 1287.574 Ang**3 + Leave Link 301 at Fri Oct 8 02:34:29 2021, MaxMem= 4294967296 cpu: 7.0 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 02:34:48 2021, MaxMem= 4294967296 cpu: 287.5 elap: 19.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 02:34:49 2021, MaxMem= 4294967296 cpu: 14.8 elap: 1.3 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000399 0.000115 0.000665 Ang= -0.09 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Fri Oct 8 02:35:08 2021, MaxMem= 4294967296 cpu: 229.1 elap: 18.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157426608. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.27D-14 for 7235. + Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1259 862. + Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 7235. + Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1259 862. + E= -3705.21566256753 + DIIS: error= 8.53D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21566256753 IErMin= 1 ErrMin= 8.53D-05 + ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=5.25D-06 MaxDP=3.99D-04 OVMax= 5.54D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.25D-06 CP: 1.00D+00 + E= -3705.21568500885 Delta-E= -0.000022441327 Rises=F Damp=F + DIIS: error= 1.19D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568500885 IErMin= 2 ErrMin= 1.19D-05 + ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.25D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.694D-01 0.107D+01 + Coeff: -0.694D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=8.43D-07 MaxDP=5.09D-05 DE=-2.24D-05 OVMax= 1.10D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.68D-07 CP: 1.00D+00 1.07D+00 + E= -3705.21568517984 Delta-E= -0.000000170989 Rises=F Damp=F + DIIS: error= 7.83D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568517984 IErMin= 3 ErrMin= 7.83D-06 + ErrMax= 7.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-01 0.584D+00 0.458D+00 + Coeff: -0.419D-01 0.584D+00 0.458D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.32D-07 MaxDP=4.47D-05 DE=-1.71D-07 OVMax= 8.53D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.09D-07 CP: 1.00D+00 1.08D+00 6.15D-01 + E= -3705.21568527567 Delta-E= -0.000000095832 Rises=F Damp=F + DIIS: error= 3.27D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568527567 IErMin= 4 ErrMin= 3.27D-06 + ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 1.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-01 0.140D+00 0.277D+00 0.594D+00 + Coeff: -0.111D-01 0.140D+00 0.277D+00 0.594D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=1.72D-05 DE=-9.58D-08 OVMax= 3.01D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.14D-07 CP: 1.00D+00 1.08D+00 6.93D-01 7.09D-01 + E= -3705.21568529019 Delta-E= -0.000000014516 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568529019 IErMin= 5 ErrMin= 1.30D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 1.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-02 0.124D-01 0.114D+00 0.366D+00 0.509D+00 + Coeff: -0.161D-02 0.124D-01 0.114D+00 0.366D+00 0.509D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.83D-08 MaxDP=6.22D-06 DE=-1.45D-08 OVMax= 9.22D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.40D-08 CP: 1.00D+00 1.08D+00 7.02D-01 7.78D-01 6.34D-01 + E= -3705.21568529247 Delta-E= -0.000000002281 Rises=F Damp=F + DIIS: error= 4.14D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568529247 IErMin= 6 ErrMin= 4.14D-07 + ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 2.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-03-0.123D-01 0.317D-01 0.141D+00 0.301D+00 0.538D+00 + Coeff: 0.491D-03-0.123D-01 0.317D-01 0.141D+00 0.301D+00 0.538D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.95D-08 MaxDP=1.83D-06 DE=-2.28D-09 OVMax= 4.41D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.04D-08 CP: 1.00D+00 1.08D+00 7.07D-01 7.88D-01 6.53D-01 + CP: 5.45D-01 + E= -3705.21568529278 Delta-E= -0.000000000306 Rises=F Damp=F + DIIS: error= 9.45D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21568529278 IErMin= 7 ErrMin= 9.45D-08 + ErrMax= 9.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 2.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-03-0.882D-02 0.724D-02 0.461D-01 0.128D+00 0.323D+00 + Coeff-Com: 0.504D+00 + Coeff: 0.458D-03-0.882D-02 0.724D-02 0.461D-01 0.128D+00 0.323D+00 + Coeff: 0.504D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.19D-09 MaxDP=6.35D-07 DE=-3.06D-10 OVMax= 1.34D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568529 A.U. after 7 cycles + NFock= 7 Conv=0.62D-08 -V/T= 2.0042 + KE= 3.689844802349D+03 PE=-3.519075005610D+04 EE= 1.453094164242D+04 + Leave Link 502 at Fri Oct 8 02:49:52 2021, MaxMem= 4294967296 cpu: 13643.3 elap: 883.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Fri Oct 8 02:50:31 2021, MaxMem= 4294967296 cpu: 573.8 elap: 38.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 02:50:31 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 02:54:45 2021, MaxMem= 4294967296 cpu: 3997.6 elap: 254.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54702883D+00 2.24656967D-02-1.49502775D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000005133 0.000003688 0.000008076 + 2 6 0.000002653 -0.000011257 -0.000002290 + 3 6 -0.000012146 0.000001815 -0.000009923 + 4 6 -0.000006412 0.000000624 -0.000010157 + 5 6 0.000009104 -0.000008955 0.000005384 + 6 6 -0.000007932 0.000004867 -0.000002582 + 7 1 0.000000239 -0.000000270 -0.000001649 + 8 1 0.000001274 0.000002331 -0.000000490 + 9 1 0.000007257 -0.000000024 -0.000003904 + 10 1 0.000000231 -0.000000186 0.000000412 + 11 8 0.000010074 -0.000006545 0.000003925 + 12 6 -0.000024734 0.000016334 -0.000008757 + 13 1 0.000009986 0.000001089 0.000003845 + 14 1 -0.000001287 -0.000000461 0.000000538 + 15 17 0.025868191 -0.003959456 0.005911833 + 16 6 0.000011313 0.000013033 0.000025559 + 17 7 -0.000058273 -0.000005028 -0.000016779 + 18 1 0.000038781 0.000012145 0.000002833 + 19 7 -0.000023421 -0.000000258 0.000046660 + 20 1 0.000006748 0.000004844 -0.000026649 + 21 6 0.000033015 0.000023695 -0.000021536 + 22 6 -0.000000850 -0.000009408 -0.000005093 + 23 1 -0.000005294 -0.000004243 0.000000179 + 24 6 0.000004545 -0.000000693 -0.000000919 + 25 6 -0.000005505 -0.000001346 0.000001920 + 26 1 0.000001886 0.000005182 0.000000617 + 27 1 -0.000000455 0.000001251 0.000002469 + 28 6 0.000002428 0.000003309 -0.000001910 + 29 1 0.000000244 0.000002672 0.000001004 + 30 1 0.000002136 0.000002152 -0.000007178 + 31 1 0.000000478 -0.000000053 0.000002723 + 32 1 0.000000914 -0.000001149 0.000001296 + 33 1 -0.000000104 -0.000001083 0.000001445 + 34 1 -0.000000510 -0.000001777 0.000001172 + 35 6 0.000012019 -0.000009783 0.000016571 + 36 1 0.000000044 0.000000724 -0.000004211 + 37 6 0.000013903 -0.000003982 0.000051556 + 38 6 -0.000005911 -0.000009851 -0.000003061 + 39 6 0.000005664 0.000001063 -0.000010771 + 40 1 -0.000001471 0.000003739 0.000000459 + 41 1 -0.000000646 0.000001129 -0.000000658 + 42 1 -0.000002578 0.000001810 0.000001388 + 43 6 0.000005399 -0.000000541 -0.000008705 + 44 1 0.000009207 0.000004485 -0.000012676 + 45 1 -0.000000338 -0.000006417 -0.000002366 + 46 1 -0.000001350 -0.000002371 -0.000004136 + 47 6 0.000002397 -0.000000270 -0.000003289 + 48 1 -0.000001762 0.000000097 0.000000596 + 49 1 -0.000001787 0.000002109 0.000001224 + 50 1 -0.000000298 0.000001420 0.000000966 + 51 8 0.000023932 0.000068918 -0.000003157 + 52 6 -0.000013465 -0.000012455 0.000001359 + 53 6 -0.000021877 -0.000015933 0.000006357 + 54 6 -0.000012574 -0.000001239 -0.000006428 + 55 6 0.000001889 0.000004233 -0.000003851 + 56 1 0.000005574 -0.000001819 -0.000004771 + 57 1 0.000007129 0.000004969 0.000003026 + 58 1 0.000002981 0.000002293 -0.000000067 + 59 1 0.000002194 -0.000000404 -0.000001068 + 60 1 -0.000003627 0.000000516 0.000001828 + 61 1 -0.000002114 0.000000078 -0.000001476 + 62 7 0.000047102 0.000033738 -0.000029688 + 63 6 -0.000006255 0.000003342 -0.000009580 + 64 1 0.000000237 0.000001856 -0.000003022 + 65 1 0.000000413 -0.000003767 -0.000000876 + 66 1 -0.000001634 0.000001037 -0.000002452 + 67 6 0.000009248 0.000006216 -0.000000035 + 68 6 -0.000004301 0.000004003 0.000009361 + 69 6 -0.000002468 -0.000007706 -0.000007863 + 70 6 0.000001250 -0.000001966 0.000003051 + 71 1 0.000006291 -0.000000913 -0.000000060 + 72 6 0.000001545 -0.000001298 -0.000000705 + 73 1 -0.000004811 -0.000002704 -0.000001015 + 74 6 -0.000002299 0.000003686 0.000003073 + 75 1 0.000004105 -0.000000240 -0.000001718 + 76 7 -0.000024506 0.000010343 0.000014835 + 77 6 0.000008404 -0.000005228 0.000019830 + 78 6 -0.000004801 -0.000009625 0.000020981 + 79 6 0.000023339 -0.000011614 0.000017224 + 80 6 0.000002328 0.000006650 -0.000016311 + 81 1 -0.000002608 -0.000005246 0.000001502 + 82 6 -0.000003901 0.000003155 0.000006209 + 83 1 0.000003381 -0.000003304 -0.000000950 + 84 1 -0.000009128 -0.000000802 0.000006699 + 85 1 -0.000004223 0.000003223 -0.000003001 + 86 6 0.000024030 -0.000009535 -0.000005319 + 87 8 0.000015457 -0.000012378 0.000000732 + 88 6 -0.000008240 0.000009181 0.000000474 + 89 1 0.000000832 -0.000001230 -0.000001223 + 90 1 0.000003737 -0.000003652 0.000000613 + 91 6 -0.000000296 0.000005376 0.000000038 + 92 1 0.000002926 -0.000002054 0.000001347 + 93 1 0.000005119 0.000001605 0.000001537 + 94 1 -0.000003167 -0.000003650 0.000000708 + 95 8 -0.000023637 0.000005975 0.000000733 + 96 6 -0.000016337 0.000011924 -0.000028668 + 97 6 -0.000003729 -0.000020390 0.000019197 + 98 6 -0.000000633 0.000003581 -0.000006632 + 99 6 0.000000407 0.000013168 -0.000023624 + 100 1 -0.000011938 -0.000002134 0.000004042 + 101 6 0.000007320 -0.000007698 0.000005637 + 102 1 0.000000530 -0.000002718 0.000004400 + 103 6 -0.000000266 0.000004561 0.000010545 + 104 6 -0.000010296 -0.000002053 0.000017914 + 105 1 -0.000003684 0.000000558 -0.000002047 + 106 6 -0.000001707 -0.000003468 -0.000001083 + 107 1 -0.000000435 0.000003022 0.000011835 + 108 6 0.000005680 0.000004135 0.000000904 + 109 6 0.000001299 -0.000002903 0.000000203 + 110 1 0.000003488 0.000002608 0.000000588 + 111 1 -0.000001188 -0.000001791 -0.000000997 + 112 1 0.000001792 0.000000338 0.000000763 + 113 6 -0.000011187 -0.000014162 -0.000024483 + 114 1 0.000007013 0.000006715 0.000003814 + 115 16 0.000002785 -0.000001157 -0.000006242 + 116 6 0.003983431 0.010443055 0.005824702 + 117 1 0.000002845 -0.000003386 0.000010106 + 118 8 -0.000036826 0.000012583 -0.000004401 + 119 6 -0.003873927 -0.010407667 -0.005870252 + 120 1 -0.000009800 -0.000041626 -0.000017363 + 121 6 0.003086511 0.014886948 0.002237623 + 122 6 0.000021907 -0.000022110 -0.000022127 + 123 1 -0.000001763 0.000002982 -0.000000543 + 124 1 -0.000012129 0.000002627 0.000009517 + 125 1 0.000001675 -0.000000487 -0.000009690 + 126 6 0.000108632 0.000066629 -0.000089717 + 127 1 -0.000014270 0.000017494 0.000036829 + 128 1 -0.029057935 -0.010966461 -0.008008581 + 129 1 -0.000036755 -0.000056327 0.000008283 + 130 1 -0.000069399 -0.000057684 0.000002393 + 131 6 0.000003466 0.000000232 -0.000018445 + 132 6 0.000000388 -0.000008274 -0.000011868 + 133 1 -0.000007704 0.000002012 0.000000651 + 134 1 -0.000002348 0.000002470 -0.000000806 + 135 6 0.000001642 0.000000538 -0.000001854 + 136 6 -0.000001337 0.000000899 -0.000002088 + 137 1 -0.000000489 0.000001229 -0.000001277 + 138 1 -0.000000438 0.000000358 0.000001000 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029057935 RMS 0.002357758 + Leave Link 716 at Fri Oct 8 02:54:46 2021, MaxMem= 4294967296 cpu: 3.8 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022532316 RMS 0.001085941 + Search for a local minimum. + Step number 62 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .28871D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 + DE= -1.51D-06 DEPred=-9.29D-07 R= 1.63D+00 + TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 4.7475D-01 3.8750D-02 + Trust test= 1.63D+00 RLast= 1.29D-02 DXMaxT set to 2.82D-01 + ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 -1 + ITU= 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 0 + ITU= -1 0 + Eigenvalues --- 0.00173 0.00186 0.00255 0.00272 0.00275 + Eigenvalues --- 0.00321 0.00332 0.00391 0.00403 0.00471 + Eigenvalues --- 0.00504 0.00554 0.00598 0.00668 0.00690 + Eigenvalues --- 0.00711 0.00756 0.00877 0.00906 0.00954 + Eigenvalues --- 0.01036 0.01168 0.01263 0.01310 0.01392 + Eigenvalues --- 0.01408 0.01448 0.01510 0.01526 0.01603 + Eigenvalues --- 0.01680 0.01739 0.01780 0.01785 0.01794 + Eigenvalues --- 0.01802 0.01812 0.01849 0.01856 0.01864 + Eigenvalues --- 0.01914 0.01946 0.01962 0.01988 0.02001 + Eigenvalues --- 0.02003 0.02012 0.02026 0.02036 0.02055 + Eigenvalues --- 0.02078 0.02091 0.02103 0.02108 0.02120 + Eigenvalues --- 0.02124 0.02126 0.02135 0.02138 0.02149 + Eigenvalues --- 0.02153 0.02159 0.02163 0.02168 0.02171 + Eigenvalues --- 0.02177 0.02180 0.02198 0.02206 0.02242 + Eigenvalues --- 0.02249 0.02279 0.02291 0.02304 0.02410 + Eigenvalues --- 0.02587 0.02724 0.02845 0.02953 0.03044 + Eigenvalues --- 0.03116 0.03276 0.03570 0.03607 0.03676 + Eigenvalues --- 0.03850 0.03961 0.04048 0.04166 0.04244 + Eigenvalues --- 0.04278 0.04535 0.04582 0.04620 0.04705 + Eigenvalues --- 0.04779 0.04804 0.04848 0.04877 0.05016 + Eigenvalues --- 0.05049 0.05105 0.05115 0.05158 0.05232 + Eigenvalues --- 0.05294 0.05327 0.05340 0.05367 0.05394 + Eigenvalues --- 0.05416 0.05452 0.05471 0.05541 0.05549 + Eigenvalues --- 0.05572 0.05594 0.05618 0.05681 0.05707 + Eigenvalues --- 0.05743 0.05754 0.05786 0.05800 0.05814 + Eigenvalues --- 0.05905 0.05997 0.06088 0.06285 0.06419 + Eigenvalues --- 0.06482 0.06567 0.06845 0.06888 0.06989 + Eigenvalues --- 0.07022 0.07117 0.07302 0.07514 0.07592 + Eigenvalues --- 0.07894 0.07953 0.07959 0.08028 0.08307 + Eigenvalues --- 0.08347 0.08435 0.08514 0.08612 0.08855 + Eigenvalues --- 0.09363 0.09446 0.09781 0.10130 0.10667 + Eigenvalues --- 0.10890 0.11243 0.11378 0.11728 0.11997 + Eigenvalues --- 0.12037 0.12220 0.13414 0.13563 0.13724 + Eigenvalues --- 0.14451 0.14897 0.15377 0.15649 0.15757 + Eigenvalues --- 0.15885 0.15909 0.15954 0.15971 0.15983 + Eigenvalues --- 0.15984 0.15988 0.15990 0.15992 0.15994 + Eigenvalues --- 0.15996 0.15996 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16004 0.16004 0.16006 0.16010 0.16012 + Eigenvalues --- 0.16016 0.16020 0.16033 0.16035 0.16051 + Eigenvalues --- 0.16059 0.16070 0.16078 0.16102 0.16158 + Eigenvalues --- 0.16436 0.16788 0.17178 0.18334 0.18675 + Eigenvalues --- 0.19093 0.19412 0.19988 0.20263 0.20531 + Eigenvalues --- 0.21137 0.21685 0.21926 0.21990 0.22003 + Eigenvalues --- 0.22011 0.22253 0.22314 0.22439 0.22657 + Eigenvalues --- 0.22706 0.22834 0.23225 0.23448 0.23541 + Eigenvalues --- 0.23667 0.23835 0.24016 0.24308 0.24369 + Eigenvalues --- 0.24638 0.24696 0.24735 0.24808 0.24912 + Eigenvalues --- 0.24932 0.25040 0.25235 0.25398 0.25553 + Eigenvalues --- 0.25931 0.26475 0.26520 0.27029 0.27426 + Eigenvalues --- 0.27777 0.28519 0.28571 0.28646 0.28700 + Eigenvalues --- 0.28854 0.28984 0.29059 0.29302 0.29372 + Eigenvalues --- 0.29447 0.29637 0.29939 0.30430 0.30741 + Eigenvalues --- 0.31136 0.31724 0.32629 0.32727 0.33159 + Eigenvalues --- 0.33521 0.33529 0.33597 0.33650 0.33698 + Eigenvalues --- 0.33771 0.33862 0.33876 0.33885 0.33891 + Eigenvalues --- 0.33909 0.33911 0.33926 0.33931 0.33941 + Eigenvalues --- 0.33950 0.33958 0.34008 0.34010 0.34013 + Eigenvalues --- 0.34022 0.34039 0.34055 0.34090 0.34099 + Eigenvalues --- 0.34110 0.34124 0.34132 0.34147 0.34160 + Eigenvalues --- 0.34179 0.34207 0.34211 0.34248 0.34268 + Eigenvalues --- 0.34300 0.34320 0.34346 0.34359 0.34406 + Eigenvalues --- 0.34518 0.34560 0.34622 0.34679 0.34746 + Eigenvalues --- 0.34807 0.34868 0.34888 0.34898 0.34900 + Eigenvalues --- 0.34926 0.34961 0.34983 0.34989 0.35001 + Eigenvalues --- 0.35010 0.35015 0.35040 0.35060 0.35097 + Eigenvalues --- 0.35118 0.35165 0.35202 0.35313 0.35467 + Eigenvalues --- 0.35525 0.35591 0.35611 0.35837 0.36126 + Eigenvalues --- 0.36491 0.36631 0.36747 0.36821 0.37184 + Eigenvalues --- 0.37602 0.38711 0.39092 0.39428 0.39547 + Eigenvalues --- 0.39869 0.40074 0.40275 0.40509 0.40758 + Eigenvalues --- 0.40896 0.41195 0.41857 0.41895 0.42020 + Eigenvalues --- 0.42171 0.42552 0.42747 0.42784 0.43035 + Eigenvalues --- 0.43292 0.44020 0.44333 0.44626 0.45202 + Eigenvalues --- 0.45907 0.46432 0.46844 0.47080 0.47663 + Eigenvalues --- 0.47840 0.47910 0.48276 0.48564 0.49024 + Eigenvalues --- 0.49084 0.49149 0.49665 0.49985 0.52279 + Eigenvalues --- 0.53704 0.54692 0.54921 0.56257 0.57690 + Eigenvalues --- 0.61731 0.77099 0.91494 0.95343 1.05527 + Eigenvalues --- 1.64326 2.57377 4.42106 6.21799 17.94332 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 + RFO step: Lambda=-1.94577986D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.51D-06 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3294301072D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 3.42D-07 Info= 0 Equed=N FErr= 3.77D-12 BErr= 5.87D-17 + DidBck=F Rises=F RFO-DIIS coefs: 1.13892 0.28988 -0.31313 -0.30067 -0.01325 + RFO-DIIS coefs: 0.21409 0.11651 -0.06456 -0.15201 0.08423 + Iteration 1 RMS(Cart)= 0.00087283 RMS(Int)= 0.00000083 + Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000081 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 + Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000039 + ITry= 1 IFail=0 DXMaxC= 4.47D-03 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63171 -0.00002 -0.00002 0.00000 -0.00002 2.63169 + R2 2.64304 0.00005 0.00002 -0.00001 0.00000 2.64305 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64092 -0.00005 0.00002 0.00000 0.00001 2.64094 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64739 -0.00057 -0.00002 0.00002 -0.00001 2.64739 + R7 2.59172 -0.00081 0.00005 -0.00002 0.00003 2.59174 + R8 2.64320 0.00002 0.00000 0.00000 0.00000 2.64320 + R9 2.86272 0.00025 -0.00004 -0.00001 -0.00005 2.86267 + R10 2.63187 0.00006 -0.00001 0.00001 -0.00001 2.63186 + R11 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 + R12 2.05685 0.00000 -0.00001 0.00000 -0.00001 2.05685 + R13 2.71664 -0.00037 -0.00004 0.00005 0.00001 2.71666 + R14 2.07246 0.00000 0.00001 -0.00002 0.00000 2.07246 + R15 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 + R16 2.87337 0.00040 0.00009 -0.00004 0.00005 2.87342 + R17 5.42994 -0.00523 0.00006 -0.00007 0.00000 5.42994 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01576 0.00421 0.00038 -0.00001 0.00036 5.01612 + R20 3.96843 0.02253 0.00000 0.00000 0.00000 3.96843 + R21 2.56264 -0.00001 -0.00018 0.00003 -0.00015 2.56249 + R22 2.56750 0.00002 0.00017 -0.00006 0.00011 2.56761 + R23 3.20892 0.00001 -0.00005 0.00005 0.00000 3.20892 + R24 1.91914 0.00000 -0.00001 -0.00001 -0.00002 1.91913 + R25 2.74114 0.00003 -0.00003 0.00004 0.00001 2.74114 + R26 1.92349 -0.00002 -0.00009 0.00003 -0.00005 1.92344 + R27 2.76509 0.00000 0.00004 -0.00005 -0.00001 2.76508 + R28 2.91109 0.00000 -0.00004 -0.00001 -0.00004 2.91104 + R29 2.06070 0.00000 0.00001 -0.00001 0.00000 2.06069 + R30 2.91903 0.00004 -0.00002 0.00008 0.00006 2.91910 + R31 2.88364 0.00000 0.00002 0.00000 0.00001 2.88365 + R32 2.08144 0.00000 -0.00001 0.00001 -0.00001 2.08143 + R33 2.07420 0.00000 -0.00001 0.00001 0.00000 2.07420 + R34 2.88385 -0.00001 0.00003 -0.00001 0.00002 2.88387 + R35 2.07323 0.00000 0.00001 -0.00001 0.00000 2.07323 + R36 2.07201 0.00001 0.00000 0.00000 0.00000 2.07201 + R37 2.90993 0.00000 -0.00004 0.00000 -0.00004 2.90989 + R38 2.88655 -0.00001 0.00003 -0.00003 0.00000 2.88655 + R39 2.07444 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08064 0.00000 0.00000 0.00000 0.00000 2.08064 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 + R43 2.05951 0.00000 0.00002 -0.00001 0.00001 2.05951 + R44 2.89890 0.00001 0.00013 -0.00005 0.00008 2.89899 + R45 2.94842 -0.00001 -0.00010 0.00003 -0.00007 2.94835 + R46 2.34808 0.00002 -0.00001 -0.00002 -0.00003 2.34805 + R47 2.53958 0.00007 -0.00001 0.00006 0.00005 2.53963 + R48 2.90294 0.00001 0.00005 -0.00002 0.00003 2.90297 + R49 2.90032 -0.00002 -0.00001 -0.00001 -0.00002 2.90030 + R50 2.90433 0.00000 -0.00005 0.00003 -0.00002 2.90431 + R51 2.07391 0.00000 0.00000 -0.00001 -0.00001 2.07390 + R52 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 + R53 2.07350 0.00000 0.00000 0.00000 0.00000 2.07351 + R54 2.07409 -0.00001 0.00000 0.00000 0.00000 2.07410 + R55 2.06731 0.00001 0.00001 0.00001 0.00002 2.06733 + R56 2.07460 0.00000 0.00000 -0.00001 -0.00001 2.07459 + R57 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 + R58 2.07149 0.00000 0.00001 0.00000 0.00001 2.07150 + R59 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 + R60 3.52837 0.00010 -0.00015 0.00103 0.00087 3.52924 + R61 2.93524 0.00000 -0.00002 -0.00001 -0.00003 2.93521 + R62 2.82465 0.00004 0.00004 -0.00001 0.00003 2.82468 + R63 2.89661 -0.00001 -0.00004 0.00000 -0.00003 2.89657 + R64 2.89391 0.00000 0.00008 -0.00005 0.00003 2.89394 + R65 2.88546 -0.00001 0.00005 -0.00002 0.00003 2.88549 + R66 2.07423 0.00000 -0.00002 0.00001 -0.00001 2.07422 + R67 2.06727 0.00000 -0.00001 0.00000 -0.00001 2.06726 + R68 2.79384 0.00000 -0.00003 0.00001 -0.00002 2.79382 + R69 2.88363 -0.00001 -0.00001 0.00000 -0.00001 2.88363 + R70 2.07600 0.00000 0.00001 0.00000 0.00002 2.07601 + R71 2.06772 0.00000 0.00000 0.00000 0.00000 2.06771 + R72 2.06965 0.00000 -0.00001 0.00000 -0.00001 2.06964 + R73 2.07118 0.00000 -0.00001 0.00001 0.00000 2.07118 + R74 2.06365 0.00000 -0.00001 0.00000 -0.00001 2.06364 + R75 2.07091 0.00000 0.00000 0.00001 0.00000 2.07091 + R76 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 + R77 2.60541 0.00000 -0.00001 0.00001 0.00000 2.60541 + R78 2.69076 0.00000 0.00002 -0.00002 0.00000 2.69076 + R79 2.68069 0.00001 0.00004 -0.00002 0.00002 2.68071 + R80 2.05370 0.00001 0.00001 0.00000 0.00001 2.05371 + R81 2.59584 -0.00001 -0.00002 0.00001 -0.00001 2.59583 + R82 2.05350 0.00000 -0.00002 0.00001 -0.00001 2.05349 + R83 2.70138 0.00001 0.00000 0.00000 0.00000 2.70138 + R84 2.68570 0.00000 -0.00001 0.00000 0.00000 2.68570 + R85 2.68242 -0.00001 0.00000 0.00000 -0.00001 2.68241 + R86 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 + R87 2.68101 0.00000 -0.00001 0.00000 -0.00001 2.68100 + R88 2.61360 -0.00001 0.00005 0.00000 0.00005 2.61365 + R89 2.65018 -0.00002 0.00001 -0.00001 0.00000 2.65018 + R90 2.78074 -0.00004 -0.00005 0.00002 -0.00004 2.78070 + R91 2.63759 -0.00001 -0.00002 0.00003 0.00000 2.63760 + R92 2.78757 0.00000 -0.00005 -0.00002 -0.00007 2.78750 + R93 2.59518 0.00002 0.00000 0.00000 0.00000 2.59518 + R94 2.82235 0.00000 -0.00004 0.00004 -0.00001 2.82234 + R95 2.69196 0.00002 -0.00001 -0.00001 -0.00002 2.69195 + R96 2.76630 0.00000 0.00001 0.00001 0.00002 2.76632 + R97 2.04739 0.00000 0.00000 0.00000 0.00000 2.04739 + R98 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 + R99 2.07168 0.00001 0.00002 -0.00001 0.00001 2.07169 + R100 2.07147 0.00000 -0.00003 0.00002 -0.00002 2.07146 + R101 2.55191 0.00000 0.00001 -0.00001 -0.00001 2.55191 + R102 2.30795 0.00000 0.00000 0.00001 0.00000 2.30795 + R103 2.72728 -0.00001 -0.00002 0.00000 -0.00002 2.72726 + R104 2.07452 0.00000 0.00001 0.00000 0.00000 2.07452 + R105 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 + R106 2.85710 0.00000 -0.00001 0.00000 -0.00001 2.85709 + R107 2.07335 0.00000 0.00000 0.00001 0.00000 2.07335 + R108 2.07060 0.00000 0.00000 0.00000 0.00001 2.07060 + R109 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 + R110 2.60989 0.00000 0.00003 -0.00001 0.00002 2.60991 + R111 2.68881 0.00001 0.00001 0.00001 0.00002 2.68883 + R112 2.67144 0.00001 -0.00001 -0.00002 -0.00003 2.67141 + R113 2.04840 -0.00001 0.00002 -0.00001 0.00001 2.04841 + R114 2.59847 -0.00001 -0.00001 0.00001 0.00000 2.59847 + R115 2.05546 0.00000 0.00001 -0.00001 0.00000 2.05546 + R116 2.68438 -0.00001 -0.00002 0.00001 -0.00001 2.68437 + R117 2.70379 0.00001 0.00001 0.00001 0.00002 2.70381 + R118 2.68549 -0.00002 0.00001 -0.00001 0.00000 2.68550 + R119 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 + R120 2.59873 0.00000 0.00002 -0.00001 0.00002 2.59875 + R121 2.05122 -0.00001 0.00002 0.00000 0.00003 2.05124 + R122 2.68414 0.00000 -0.00001 0.00000 -0.00001 2.68412 + R123 2.67822 0.00000 0.00000 0.00000 0.00000 2.67822 + R124 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 + R125 2.60330 0.00000 0.00000 0.00000 0.00001 2.60331 + R126 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 + R127 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 + R128 2.06950 0.00000 0.00000 0.00000 0.00001 2.06951 + R129 2.07264 0.00000 0.00000 0.00000 0.00001 2.07265 + R130 2.66027 0.00002 -0.00005 0.00003 -0.00002 2.66025 + R131 3.02356 -0.01174 0.00000 0.00000 0.00000 3.02356 + R132 1.85266 0.00002 0.00007 -0.00003 0.00003 1.85269 + R133 2.05958 -0.00002 -0.00002 0.00000 -0.00002 2.05955 + R134 2.85121 0.00299 0.00028 -0.00010 0.00018 2.85139 + R135 2.83701 -0.00001 -0.00002 -0.00002 -0.00004 2.83697 + R136 2.86128 0.00323 0.00018 -0.00007 0.00010 2.86138 + R137 2.06814 0.00000 0.00002 0.00000 0.00001 2.06815 + R138 2.08052 0.00000 0.00004 -0.00002 0.00002 2.08055 + R139 2.06454 0.00000 -0.00003 0.00001 -0.00002 2.06452 + R140 2.06600 0.00001 -0.00008 0.00003 -0.00005 2.06595 + R141 2.07054 -0.00297 0.00005 -0.00003 0.00002 2.07056 + R142 2.06421 -0.00001 0.00003 -0.00004 0.00000 2.06420 + R143 2.60018 0.00000 0.00001 0.00000 0.00001 2.60019 + R144 2.05111 0.00001 0.00003 -0.00001 0.00002 2.05112 + R145 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 + R146 2.67564 0.00000 0.00000 0.00000 0.00000 2.67564 + R147 2.60232 0.00001 0.00001 -0.00001 0.00001 2.60233 + R148 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 + R149 2.05696 0.00000 0.00000 0.00000 0.00000 2.05695 + A1 2.09690 -0.00007 -0.00002 0.00000 -0.00002 2.09688 + A2 2.08720 0.00003 0.00000 0.00001 0.00001 2.08722 + A3 2.09891 0.00003 0.00002 -0.00001 0.00001 2.09891 + A4 2.08644 -0.00017 0.00002 0.00000 0.00002 2.08646 + A5 2.12350 0.00009 0.00001 0.00000 0.00001 2.12351 + A6 2.07314 0.00008 -0.00003 0.00000 -0.00002 2.07312 + A7 2.11273 0.00037 -0.00001 0.00000 0.00000 2.11273 + A8 2.06507 0.00070 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Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 02:54:55 2021, MaxMem= 4294967296 cpu: 101.9 elap: 9.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.13D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.126438 -5.519202 -2.069926 + 2 6 0 -3.423163 -4.463178 -2.927936 + 3 6 0 -2.775794 -3.236071 -2.760034 + 4 6 0 -1.820833 -3.054967 -1.751135 + 5 6 0 -1.556012 -4.120169 -0.884170 + 6 6 0 -2.202866 -5.344395 -1.034238 + 7 1 0 -3.631595 -6.474840 -2.198960 + 8 1 0 -4.160032 -4.562304 -3.722147 + 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-0.931041 3.828400 1.842950 + 116 6 0 -1.000536 -1.783919 -1.671436 + 117 1 0 -0.051201 -1.997721 -2.177416 + 118 8 0 -0.632934 -1.441191 -0.356465 + 119 6 0 -1.705958 -0.556051 -2.416231 + 120 1 0 -1.848214 0.178051 -1.623342 + 121 6 0 -0.757114 0.019153 -3.438768 + 122 6 0 -0.719470 -0.625580 -4.794013 + 123 1 0 -0.057394 -0.078058 -5.471973 + 124 1 0 -0.306293 -1.636879 -4.657225 + 125 1 0 -1.709912 -0.729962 -5.243096 + 126 6 0 0.584275 0.502659 -2.929222 + 127 1 0 1.421267 -0.076100 -3.328832 + 128 1 0 0.539938 1.524397 -3.322451 + 129 1 0 0.635135 0.511804 -1.838115 + 130 1 0 -1.435537 -1.127009 0.110768 + 131 6 0 2.125659 -2.781773 2.744908 + 132 6 0 2.379464 -4.119313 2.545315 + 133 1 0 2.938806 -2.082619 2.912506 + 134 1 0 3.403837 -4.486258 2.537249 + 135 6 0 0.007276 -4.581452 2.376654 + 136 6 0 1.310156 -5.026629 2.350135 + 137 1 0 -0.816908 -5.281085 2.242454 + 138 1 0 1.522399 -6.081748 2.187367 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374319 0.0355176 0.0301339 + Leave Link 202 at Fri Oct 8 02:54:56 2021, MaxMem= 4294967296 cpu: 3.4 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13265.1345464099 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4035020076 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.7310444024 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7241 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.11D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.76% + GePol: Cavity surface area = 895.560 Ang**2 + GePol: Cavity volume = 1287.566 Ang**3 + Leave Link 301 at Fri Oct 8 02:54:57 2021, MaxMem= 4294967296 cpu: 7.6 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 02:55:25 2021, MaxMem= 4294967296 cpu: 386.9 elap: 28.3 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 02:55:28 2021, MaxMem= 4294967296 cpu: 32.5 elap: 2.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000140 0.000131 0.000341 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Fri Oct 8 02:55:39 2021, MaxMem= 4294967296 cpu: 152.8 elap: 10.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157296243. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.39D-14 for 3943. + Iteration 1 A*A^-1 deviation from orthogonality is 9.66D-15 for 4311 3424. + Iteration 1 A^-1*A deviation from unit magnitude is 2.39D-14 for 3943. + Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 7213 7084. + E= -3705.21568079149 + DIIS: error= 3.09D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21568079149 IErMin= 1 ErrMin= 3.09D-05 + ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 2.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=2.73D-06 MaxDP=1.83D-04 OVMax= 2.30D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.73D-06 CP: 1.00D+00 + E= -3705.21568592583 Delta-E= -0.000005134341 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568592583 IErMin= 2 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 2.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.681D-01 0.107D+01 + Coeff: -0.681D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.09D-07 MaxDP=2.69D-05 DE=-5.13D-06 OVMax= 5.10D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.79D-07 CP: 1.00D+00 1.06D+00 + E= -3705.21568595889 Delta-E= -0.000000033062 Rises=F Damp=F + DIIS: error= 2.67D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568595889 IErMin= 3 ErrMin= 2.67D-06 + ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 3.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-01 0.609D+00 0.434D+00 + Coeff: -0.434D-01 0.609D+00 0.434D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.18D-07 MaxDP=2.59D-05 DE=-3.31D-08 OVMax= 4.19D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.50D-07 CP: 1.00D+00 1.07D+00 5.87D-01 + E= -3705.21568598751 Delta-E= -0.000000028620 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568598751 IErMin= 4 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-09 BMatP= 3.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-01 0.159D+00 0.251D+00 0.603D+00 + Coeff: -0.123D-01 0.159D+00 0.251D+00 0.603D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.08D-08 MaxDP=1.04D-05 DE=-2.86D-08 OVMax= 1.68D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.61D-08 CP: 1.00D+00 1.07D+00 6.54D-01 7.68D-01 + E= -3705.21568599048 Delta-E= -0.000000002976 Rises=F Damp=F + DIIS: error= 6.33D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568599048 IErMin= 5 ErrMin= 6.33D-07 + ErrMax= 6.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 3.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-02 0.144D-01 0.100D+00 0.390D+00 0.498D+00 + Coeff: -0.172D-02 0.144D-01 0.100D+00 0.390D+00 0.498D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.83D-08 MaxDP=3.56D-06 DE=-2.98D-09 OVMax= 5.68D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.67D-08 CP: 1.00D+00 1.07D+00 6.65D-01 8.22D-01 6.28D-01 + E= -3705.21568599081 Delta-E= -0.000000000320 Rises=F Damp=F + DIIS: error= 1.59D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568599081 IErMin= 6 ErrMin= 1.59D-07 + ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 7.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D-03-0.108D-01 0.273D-01 0.148D+00 0.273D+00 0.562D+00 + Coeff: 0.397D-03-0.108D-01 0.273D-01 0.148D+00 0.273D+00 0.562D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.12D-09 MaxDP=8.99D-07 DE=-3.20D-10 OVMax= 1.99D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568599 A.U. after 6 cycles + NFock= 6 Conv=0.91D-08 -V/T= 2.0042 + KE= 3.689844498873D+03 PE=-3.519071656473D+04 EE= 1.453092533546D+04 + Leave Link 502 at Fri Oct 8 03:08:25 2021, MaxMem= 4294967296 cpu: 11892.9 elap: 766.4 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Fri Oct 8 03:08:54 2021, MaxMem= 4294967296 cpu: 441.5 elap: 29.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 03:08:54 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 03:13:00 2021, MaxMem= 4294967296 cpu: 3795.9 elap: 245.4 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54552610D+00 2.32632094D-02-1.49387152D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001612 0.000000786 0.000000628 + 2 6 -0.000001305 -0.000002660 0.000004316 + 3 6 -0.000000399 0.000002813 0.000001491 + 4 6 -0.000003543 0.000001387 -0.000011627 + 5 6 0.000005103 -0.000002247 0.000002747 + 6 6 -0.000005174 0.000002143 -0.000001338 + 7 1 -0.000000733 -0.000000524 -0.000001621 + 8 1 0.000000938 0.000001656 -0.000000819 + 9 1 0.000007743 0.000001798 0.000001170 + 10 1 0.000001885 -0.000001387 -0.000001771 + 11 8 0.000015053 -0.000011997 -0.000000524 + 12 6 -0.000027356 0.000003112 -0.000033647 + 13 1 -0.000000543 -0.000002214 -0.000004095 + 14 1 -0.000000334 -0.000004417 0.000003896 + 15 17 0.025853241 -0.003975422 0.005918329 + 16 6 -0.000059859 -0.000017080 0.000015146 + 17 7 -0.000026471 0.000030336 0.000013423 + 18 1 0.000033654 -0.000003742 0.000001941 + 19 7 0.000015406 0.000033048 0.000021499 + 20 1 0.000013738 -0.000004690 -0.000011509 + 21 6 0.000023659 -0.000000035 -0.000027935 + 22 6 0.000002081 -0.000002998 0.000000863 + 23 1 -0.000003863 -0.000003920 0.000002604 + 24 6 -0.000000288 0.000002356 0.000001756 + 25 6 -0.000002789 -0.000001755 0.000003899 + 26 1 0.000001737 0.000000487 0.000003531 + 27 1 0.000001614 -0.000000875 -0.000000526 + 28 6 0.000002080 0.000001079 -0.000005245 + 29 1 -0.000000016 0.000001909 0.000000099 + 30 1 0.000000665 -0.000000228 -0.000003046 + 31 1 0.000000765 -0.000000080 0.000001461 + 32 1 -0.000000209 -0.000001788 0.000000458 + 33 1 -0.000001750 -0.000003115 0.000000576 + 34 1 -0.000000478 0.000000087 0.000001739 + 35 6 -0.000001907 -0.000043433 0.000005411 + 36 1 0.000014682 0.000002174 -0.000007733 + 37 6 0.000000410 0.000009890 0.000036492 + 38 6 0.000005033 -0.000011771 -0.000002416 + 39 6 0.000000172 -0.000003523 -0.000001001 + 40 1 -0.000002630 0.000000818 -0.000002852 + 41 1 -0.000004279 0.000000326 -0.000004089 + 42 1 -0.000003044 0.000000608 0.000001305 + 43 6 -0.000001140 0.000000991 -0.000004237 + 44 1 0.000009389 -0.000000429 -0.000007084 + 45 1 0.000002406 -0.000001704 -0.000001778 + 46 1 -0.000000569 -0.000000843 -0.000001342 + 47 6 -0.000002153 0.000006857 -0.000000826 + 48 1 -0.000001809 0.000000699 -0.000000265 + 49 1 0.000001980 0.000001876 0.000000269 + 50 1 0.000000749 0.000000186 -0.000000823 + 51 8 0.000046862 0.000061547 -0.000007515 + 52 6 -0.000020447 -0.000013649 0.000001409 + 53 6 -0.000007593 -0.000006079 -0.000000266 + 54 6 -0.000007439 0.000005706 -0.000004752 + 55 6 -0.000003181 0.000001857 0.000004618 + 56 1 0.000006712 0.000001306 -0.000002501 + 57 1 0.000000790 0.000002836 0.000009453 + 58 1 -0.000000607 0.000000577 -0.000001662 + 59 1 -0.000000785 0.000000582 -0.000000967 + 60 1 -0.000000604 0.000002014 0.000000584 + 61 1 -0.000000046 0.000002512 -0.000005430 + 62 7 0.000023093 0.000015999 -0.000026085 + 63 6 0.000004527 0.000007825 -0.000007716 + 64 1 0.000000521 0.000000329 0.000001373 + 65 1 0.000001687 -0.000000964 0.000001321 + 66 1 -0.000000797 0.000000521 -0.000001687 + 67 6 0.000018503 0.000002278 -0.000005570 + 68 6 -0.000015446 -0.000006424 0.000008250 + 69 6 0.000008655 -0.000001777 -0.000002245 + 70 6 0.000004349 0.000003389 -0.000000160 + 71 1 -0.000000879 0.000000301 0.000000496 + 72 6 -0.000004739 -0.000002919 -0.000003468 + 73 1 -0.000002044 0.000004176 0.000002825 + 74 6 0.000001080 0.000001532 0.000002909 + 75 1 0.000006264 0.000002140 -0.000000642 + 76 7 -0.000025520 0.000002611 -0.000006358 + 77 6 -0.000007457 0.000011952 0.000028684 + 78 6 0.000005073 -0.000013164 0.000014608 + 79 6 0.000025338 -0.000015140 0.000002887 + 80 6 -0.000013618 0.000011412 -0.000008685 + 81 1 0.000001893 -0.000005310 -0.000000225 + 82 6 -0.000004044 0.000002365 0.000000648 + 83 1 0.000000834 -0.000001237 0.000000056 + 84 1 -0.000002766 -0.000003164 0.000005487 + 85 1 -0.000001504 0.000006872 -0.000002309 + 86 6 0.000025151 -0.000011659 0.000001475 + 87 8 0.000011979 -0.000005787 0.000003128 + 88 6 -0.000011153 0.000004223 -0.000001392 + 89 1 0.000002374 0.000001477 -0.000002530 + 90 1 -0.000000215 -0.000005053 0.000002340 + 91 6 -0.000001717 0.000000621 0.000002046 + 92 1 0.000004201 -0.000001259 0.000001144 + 93 1 0.000004563 0.000001522 -0.000001204 + 94 1 -0.000001531 -0.000003042 0.000000833 + 95 8 -0.000020694 0.000009980 -0.000002084 + 96 6 -0.000016978 0.000000142 -0.000010105 + 97 6 -0.000006038 -0.000015040 -0.000001258 + 98 6 -0.000005546 0.000004769 -0.000011269 + 99 6 0.000000526 0.000016622 -0.000011015 + 100 1 -0.000007920 0.000000516 0.000009220 + 101 6 0.000004883 -0.000010665 0.000004192 + 102 1 0.000003771 -0.000001294 0.000005586 + 103 6 0.000004404 -0.000007436 0.000006857 + 104 6 -0.000003131 0.000004746 0.000011647 + 105 1 -0.000001539 0.000001048 -0.000000197 + 106 6 -0.000000163 0.000002631 -0.000001231 + 107 1 -0.000004299 0.000005784 0.000014529 + 108 6 0.000001190 -0.000001822 -0.000000016 + 109 6 0.000001113 -0.000000112 -0.000000090 + 110 1 0.000003503 0.000000780 -0.000001097 + 111 1 0.000000972 -0.000000286 0.000000651 + 112 1 0.000000166 -0.000001296 -0.000000659 + 113 6 0.000002933 -0.000011988 -0.000007787 + 114 1 0.000003658 0.000002607 0.000000001 + 115 16 -0.000008702 0.000013410 -0.000018849 + 116 6 0.003985191 0.010460375 0.005842790 + 117 1 0.000000234 0.000000407 0.000007807 + 118 8 0.000001656 -0.000008902 -0.000029683 + 119 6 -0.003911352 -0.010393840 -0.005803645 + 120 1 -0.000002436 -0.000032079 -0.000011259 + 121 6 0.003100113 0.014880568 0.002185159 + 122 6 -0.000007174 -0.000021998 -0.000012350 + 123 1 0.000006381 0.000006555 0.000001508 + 124 1 0.000001677 0.000006042 0.000003800 + 125 1 0.000005758 0.000000534 -0.000004931 + 126 6 0.000140063 0.000091378 -0.000070061 + 127 1 -0.000026184 0.000006160 0.000026002 + 128 1 -0.029041659 -0.010959209 -0.008027157 + 129 1 -0.000043112 -0.000058232 0.000013432 + 130 1 -0.000092068 -0.000055220 0.000013801 + 131 6 0.000000865 -0.000003519 -0.000018878 + 132 6 -0.000001826 -0.000003883 -0.000008805 + 133 1 0.000001785 -0.000000396 0.000003720 + 134 1 -0.000002987 0.000001850 -0.000000177 + 135 6 -0.000000567 -0.000000714 -0.000006733 + 136 6 0.000000791 0.000002709 -0.000000725 + 137 1 -0.000001354 0.000000214 -0.000000673 + 138 1 0.000000619 -0.000000296 -0.000000072 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029041659 RMS 0.002356786 + Leave Link 716 at Fri Oct 8 03:13:00 2021, MaxMem= 4294967296 cpu: 3.9 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022522660 RMS 0.001085241 + Search for a local minimum. + Step number 63 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .25816D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + DE= -6.98D-07 DEPred=-4.92D-07 R= 1.42D+00 + Trust test= 1.42D+00 RLast= 8.59D-03 DXMaxT set to 2.82D-01 + ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 0 + ITU= -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 0 + ITU= 0 -1 0 + Eigenvalues --- 0.00179 0.00199 0.00254 0.00272 0.00275 + Eigenvalues --- 0.00324 0.00340 0.00363 0.00380 0.00464 + Eigenvalues --- 0.00499 0.00555 0.00601 0.00618 0.00654 + Eigenvalues --- 0.00689 0.00763 0.00872 0.00915 0.00938 + Eigenvalues --- 0.01028 0.01109 0.01248 0.01304 0.01375 + Eigenvalues --- 0.01417 0.01449 0.01507 0.01529 0.01597 + Eigenvalues --- 0.01679 0.01729 0.01772 0.01785 0.01794 + Eigenvalues --- 0.01800 0.01810 0.01849 0.01855 0.01862 + Eigenvalues --- 0.01897 0.01942 0.01961 0.01985 0.02002 + Eigenvalues --- 0.02002 0.02012 0.02022 0.02036 0.02051 + Eigenvalues --- 0.02079 0.02086 0.02105 0.02110 0.02123 + Eigenvalues --- 0.02123 0.02126 0.02135 0.02139 0.02150 + Eigenvalues --- 0.02153 0.02159 0.02164 0.02169 0.02171 + Eigenvalues --- 0.02177 0.02180 0.02195 0.02204 0.02244 + Eigenvalues --- 0.02253 0.02274 0.02296 0.02303 0.02409 + Eigenvalues --- 0.02606 0.02729 0.02856 0.02960 0.03052 + Eigenvalues --- 0.03121 0.03285 0.03587 0.03611 0.03676 + Eigenvalues --- 0.03894 0.03951 0.04035 0.04150 0.04240 + Eigenvalues --- 0.04268 0.04527 0.04575 0.04623 0.04711 + Eigenvalues --- 0.04792 0.04800 0.04862 0.04876 0.05002 + Eigenvalues --- 0.05053 0.05105 0.05112 0.05154 0.05240 + Eigenvalues --- 0.05314 0.05330 0.05334 0.05389 0.05408 + Eigenvalues --- 0.05418 0.05470 0.05478 0.05539 0.05553 + Eigenvalues --- 0.05574 0.05595 0.05638 0.05681 0.05715 + Eigenvalues --- 0.05745 0.05754 0.05792 0.05799 0.05818 + Eigenvalues --- 0.05903 0.05987 0.06090 0.06304 0.06408 + Eigenvalues --- 0.06483 0.06586 0.06852 0.06892 0.06969 + Eigenvalues --- 0.07024 0.07123 0.07298 0.07498 0.07590 + Eigenvalues --- 0.07724 0.07953 0.07958 0.07987 0.08228 + Eigenvalues --- 0.08319 0.08431 0.08504 0.08638 0.08875 + Eigenvalues --- 0.09365 0.09424 0.09739 0.09994 0.10485 + Eigenvalues --- 0.10876 0.11242 0.11358 0.11688 0.11910 + Eigenvalues --- 0.12010 0.12285 0.13423 0.13652 0.13750 + Eigenvalues --- 0.14455 0.14904 0.15349 0.15624 0.15766 + Eigenvalues --- 0.15887 0.15906 0.15953 0.15971 0.15982 + Eigenvalues --- 0.15984 0.15987 0.15990 0.15992 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16005 0.16006 0.16009 0.16014 + Eigenvalues --- 0.16019 0.16020 0.16031 0.16037 0.16055 + Eigenvalues --- 0.16058 0.16073 0.16087 0.16096 0.16150 + Eigenvalues --- 0.16432 0.16808 0.17502 0.18341 0.18733 + Eigenvalues --- 0.19048 0.19386 0.20027 0.20284 0.20574 + Eigenvalues --- 0.21166 0.21653 0.21921 0.21980 0.22002 + Eigenvalues --- 0.22012 0.22223 0.22310 0.22372 0.22644 + Eigenvalues --- 0.22699 0.22804 0.23279 0.23372 0.23528 + Eigenvalues --- 0.23579 0.23816 0.24013 0.24310 0.24360 + Eigenvalues --- 0.24636 0.24702 0.24730 0.24810 0.24914 + Eigenvalues --- 0.24938 0.25061 0.25248 0.25320 0.25579 + Eigenvalues --- 0.26030 0.26488 0.26536 0.27036 0.27428 + Eigenvalues --- 0.27800 0.28508 0.28571 0.28600 0.28672 + Eigenvalues --- 0.28831 0.28959 0.29064 0.29291 0.29375 + Eigenvalues --- 0.29447 0.29573 0.29993 0.30499 0.30852 + Eigenvalues --- 0.31143 0.31731 0.32593 0.32766 0.33161 + Eigenvalues --- 0.33521 0.33529 0.33599 0.33655 0.33703 + Eigenvalues --- 0.33771 0.33853 0.33876 0.33885 0.33891 + Eigenvalues --- 0.33907 0.33909 0.33926 0.33931 0.33944 + Eigenvalues --- 0.33950 0.33958 0.34009 0.34011 0.34013 + Eigenvalues --- 0.34023 0.34039 0.34055 0.34091 0.34107 + Eigenvalues --- 0.34110 0.34124 0.34132 0.34150 0.34160 + Eigenvalues --- 0.34179 0.34207 0.34212 0.34245 0.34275 + Eigenvalues --- 0.34303 0.34317 0.34346 0.34355 0.34404 + Eigenvalues --- 0.34522 0.34561 0.34621 0.34699 0.34755 + Eigenvalues --- 0.34826 0.34881 0.34888 0.34897 0.34900 + Eigenvalues --- 0.34926 0.34962 0.34983 0.34989 0.35004 + Eigenvalues --- 0.35012 0.35016 0.35044 0.35068 0.35106 + Eigenvalues --- 0.35118 0.35147 0.35178 0.35317 0.35469 + Eigenvalues --- 0.35527 0.35591 0.35632 0.35930 0.36152 + Eigenvalues --- 0.36523 0.36619 0.36765 0.36839 0.37191 + Eigenvalues --- 0.37588 0.38713 0.39115 0.39434 0.39701 + Eigenvalues --- 0.39873 0.40130 0.40276 0.40565 0.40756 + Eigenvalues --- 0.40907 0.41189 0.41847 0.41887 0.42026 + Eigenvalues --- 0.42172 0.42548 0.42734 0.42769 0.43071 + Eigenvalues --- 0.43352 0.44099 0.44455 0.44657 0.45196 + Eigenvalues --- 0.45947 0.46438 0.46905 0.47217 0.47658 + Eigenvalues --- 0.47849 0.47914 0.48268 0.48762 0.49024 + Eigenvalues --- 0.49122 0.49148 0.49677 0.50017 0.52256 + Eigenvalues --- 0.53791 0.54716 0.55647 0.56843 0.57857 + Eigenvalues --- 0.61031 0.77560 0.95243 0.96230 1.02798 + Eigenvalues --- 1.61547 2.60304 4.25746 6.00801 17.83140 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 + RFO step: Lambda=-1.66914744D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.98D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2781699533D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 1.54D-07 Info= 0 Equed=N FErr= 2.66D-12 BErr= 1.09D-16 + DidBck=F Rises=F RFO-DIIS coefs: 1.12965 0.15517 0.06395 -0.57784 -0.04254 + RFO-DIIS coefs: 0.38931 0.05086 -0.16898 -0.02913 0.02955 + Iteration 1 RMS(Cart)= 0.00066857 RMS(Int)= 0.00000073 + Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 + Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000039 + ITry= 1 IFail=0 DXMaxC= 3.11D-03 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63169 -0.00001 -0.00003 0.00001 -0.00002 2.63167 + R2 2.64305 0.00004 0.00001 -0.00001 0.00001 2.64305 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64094 -0.00006 0.00002 -0.00001 0.00001 2.64095 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64739 -0.00057 -0.00001 0.00001 0.00000 2.64739 + R7 2.59174 -0.00083 0.00003 -0.00003 0.00000 2.59175 + R8 2.64320 0.00001 0.00000 -0.00001 0.00000 2.64319 + R9 2.86267 0.00025 -0.00004 -0.00001 -0.00005 2.86263 + R10 2.63186 0.00006 -0.00001 0.00001 -0.00001 2.63185 + R11 2.05111 -0.00001 0.00001 0.00000 0.00001 2.05111 + R12 2.05685 0.00000 -0.00001 0.00000 0.00000 2.05684 + R13 2.71666 -0.00037 -0.00002 0.00004 0.00003 2.71668 + R14 2.07246 0.00000 0.00002 -0.00002 0.00000 2.07246 + R15 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 + R16 2.87342 0.00039 0.00003 -0.00002 0.00000 2.87342 + R17 5.42994 -0.00524 0.00022 -0.00010 0.00013 5.43007 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01612 0.00420 0.00026 -0.00008 0.00017 5.01629 + R20 3.96843 0.02252 0.00000 0.00000 0.00000 3.96843 + R21 2.56249 0.00004 -0.00013 0.00005 -0.00008 2.56241 + R22 2.56761 -0.00003 0.00010 -0.00007 0.00003 2.56765 + R23 3.20892 0.00002 -0.00003 0.00006 0.00004 3.20896 + R24 1.91913 0.00000 0.00000 0.00000 0.00000 1.91912 + R25 2.74114 0.00004 -0.00002 0.00003 0.00001 2.74115 + R26 1.92344 -0.00001 -0.00006 0.00003 -0.00003 1.92341 + R27 2.76508 0.00000 0.00003 -0.00005 -0.00003 2.76505 + R28 2.91104 0.00000 -0.00004 0.00002 -0.00002 2.91102 + R29 2.06069 0.00000 0.00000 -0.00001 -0.00001 2.06069 + R30 2.91910 0.00004 0.00004 0.00002 0.00007 2.91916 + R31 2.88365 0.00000 0.00001 0.00000 0.00001 2.88366 + R32 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 + R33 2.07420 0.00000 0.00000 0.00000 0.00000 2.07421 + R34 2.88387 -0.00001 0.00002 -0.00001 0.00000 2.88388 + R35 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 + R36 2.07201 0.00000 0.00001 -0.00001 0.00000 2.07201 + R37 2.90989 0.00000 -0.00002 0.00001 -0.00002 2.90988 + R38 2.88655 -0.00002 0.00000 -0.00001 -0.00001 2.88654 + R39 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08064 0.00000 0.00000 0.00000 0.00000 2.08063 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08145 0.00000 0.00000 0.00000 0.00000 2.08146 + R43 2.05951 0.00001 0.00001 0.00000 0.00000 2.05952 + R44 2.89899 -0.00001 0.00009 -0.00005 0.00004 2.89903 + R45 2.94835 -0.00001 -0.00010 0.00006 -0.00004 2.94830 + R46 2.34805 0.00002 -0.00002 -0.00001 -0.00003 2.34802 + R47 2.53963 0.00005 0.00004 0.00003 0.00007 2.53970 + R48 2.90297 0.00000 0.00005 -0.00003 0.00002 2.90299 + R49 2.90030 -0.00001 0.00001 -0.00001 0.00000 2.90030 + R50 2.90431 0.00001 -0.00003 0.00002 0.00000 2.90431 + R51 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-0.00692 + D405 0.01773 0.00000 0.00005 -0.00004 0.00002 0.01775 + D406 -3.13332 0.00000 0.00003 -0.00002 0.00002 -3.13330 + D407 -3.12452 0.00000 0.00007 -0.00004 0.00003 -3.12449 + D408 0.00762 0.00000 0.00005 -0.00002 0.00003 0.00765 + Item Value Threshold Converged? + Maximum Force 0.000253 0.000450 YES + RMS Force 0.000026 0.000300 YES + Maximum Displacement 0.003113 0.001800 NO + RMS Displacement 0.000669 0.001200 YES + Predicted change in Energy=-3.122145D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 03:13:11 2021, MaxMem= 4294967296 cpu: 138.5 elap: 10.6 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.06D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.130818 -5.516885 -2.070259 + 2 6 0 -3.426663 -4.460518 -2.928135 + 3 6 0 -2.778149 -3.234011 -2.760203 + 4 6 0 -1.822946 -3.053848 -1.751367 + 5 6 0 -1.559018 -4.119370 -0.884524 + 6 6 0 -2.206982 -5.342997 -1.034647 + 7 1 0 -3.636851 -6.472056 -2.199320 + 8 1 0 -4.163689 -4.558885 -3.722294 + 9 1 0 -0.835942 -3.969895 -0.088963 + 10 1 0 -1.988325 -6.161284 -0.351063 + 11 8 0 -3.112990 -2.201028 -3.597949 + 12 6 0 -3.087906 -0.929001 -2.928598 + 13 1 0 -3.776155 -0.973587 -2.075911 + 14 1 0 -3.462663 -0.199397 -3.650980 + 15 17 0 -1.462195 1.970122 -3.765760 + 16 6 0 -1.061398 3.134659 0.298919 + 17 7 0 -2.206492 2.564625 -0.151052 + 18 1 0 -2.206631 2.190021 -1.094995 + 19 7 0 -0.037902 3.090097 -0.593631 + 20 1 0 -0.278063 2.675803 -1.491767 + 21 6 0 1.059082 4.054257 -0.682950 + 22 6 0 0.828778 4.901429 -1.948745 + 23 1 0 0.991094 4.693578 0.197826 + 24 6 0 3.581966 4.263516 -1.157856 + 25 6 0 1.990693 5.831243 -2.286349 + 26 1 0 0.662739 4.222265 -2.799832 + 27 1 0 -0.105310 5.461629 -1.812976 + 28 6 0 3.278314 5.024973 -2.445064 + 29 1 0 4.486085 3.650915 -1.262420 + 30 1 0 3.793512 4.985575 -0.360296 + 31 1 0 1.760968 6.388463 -3.203841 + 32 1 0 2.118876 6.577655 -1.487167 + 33 1 0 4.123632 5.679600 -2.693878 + 34 1 0 3.168396 4.318503 -3.282937 + 35 6 0 -3.361398 2.268910 0.675298 + 36 1 0 -3.293736 2.943611 1.528510 + 37 6 0 -3.246590 0.811965 1.141761 + 38 6 0 -4.696210 2.590951 -0.065452 + 39 6 0 -5.867335 2.302471 0.885936 + 40 1 0 -5.908208 1.244418 1.174496 + 41 1 0 -5.798341 2.907123 1.799179 + 42 1 0 -6.816631 2.549325 0.394141 + 43 6 0 -4.870447 1.762606 -1.345694 + 44 1 0 -4.060124 1.934367 -2.065788 + 45 1 0 -4.912184 0.691404 -1.127541 + 46 1 0 -5.805862 2.049688 -1.843483 + 47 6 0 -4.682333 4.087391 -0.415483 + 48 1 0 -4.555922 4.703442 0.484238 + 49 1 0 -3.865581 4.328160 -1.105830 + 50 1 0 -5.628339 4.370500 -0.894783 + 51 8 0 -2.959995 -0.065457 0.309987 + 52 6 0 -3.338364 -0.882055 2.932520 + 53 6 0 -3.651715 1.499551 3.532354 + 54 6 0 -3.695145 -0.715762 4.435059 + 55 6 0 -3.288012 0.711703 4.788757 + 56 1 0 -4.702362 1.816462 3.554910 + 57 1 0 -3.018032 2.379486 3.387879 + 58 1 0 -4.780331 -0.836663 4.556059 + 59 1 0 -3.200840 -1.479556 5.042945 + 60 1 0 -3.806678 1.095636 5.673661 + 61 1 0 -2.210847 0.775237 4.980963 + 62 7 0 -3.442761 0.525406 2.440071 + 63 6 0 -4.366907 -1.784082 2.241243 + 64 1 0 -4.086456 -2.001666 1.208509 + 65 1 0 -4.471452 -2.725544 2.792308 + 66 1 0 -5.343136 -1.285100 2.248193 + 67 6 0 -1.897092 -1.378112 2.784619 + 68 6 0 -1.621285 -2.718153 2.613983 + 69 6 0 -0.807811 -0.467974 2.896762 + 70 6 0 -0.289647 -3.205803 2.577794 + 71 1 0 -2.425369 -3.439964 2.497673 + 72 6 0 0.493202 -0.908721 2.892386 + 73 1 0 -0.996431 0.599765 2.968735 + 74 6 0 0.793520 -2.288425 2.747096 + 75 1 0 1.308807 -0.192348 2.983011 + 76 7 0 2.791588 2.675827 0.541130 + 77 6 0 3.257213 1.374834 0.600971 + 78 6 0 2.970570 3.291670 1.788310 + 79 6 0 3.720183 1.153703 1.899014 + 80 6 0 3.518455 2.357751 2.633058 + 81 1 0 3.786220 2.519892 3.670281 + 82 6 0 2.626586 4.705563 2.124761 + 83 1 0 3.006843 4.916657 3.129936 + 84 1 0 3.079722 5.434411 1.442622 + 85 1 0 1.542744 4.869042 2.136297 + 86 6 0 4.429360 -0.009869 2.433909 + 87 8 0 4.862279 -0.848138 1.467740 + 88 6 0 5.580900 -2.035567 1.863214 + 89 1 0 6.598369 -1.742609 2.153167 + 90 1 0 5.100384 -2.474548 2.744197 + 91 6 0 5.571508 -2.970448 0.675042 + 92 1 0 6.129587 -3.884312 0.914182 + 93 1 0 4.545563 -3.243744 0.404211 + 94 1 0 6.036765 -2.495714 -0.197241 + 95 8 0 4.637742 -0.204099 3.621540 + 96 6 0 3.221777 0.395339 -0.501330 + 97 6 0 2.521504 -0.780302 -0.314350 + 98 6 0 4.008542 0.549487 -1.676836 + 99 6 0 2.609091 -1.847707 -1.237013 + 100 1 0 1.900144 -0.909550 0.564401 + 101 6 0 4.083571 -0.455598 -2.612227 + 102 1 0 4.583531 1.461602 -1.820111 + 103 6 0 1.945608 -3.082902 -1.009145 + 104 6 0 3.396961 -1.684916 -2.420215 + 105 1 0 4.692656 -0.325822 -3.505761 + 106 6 0 2.036504 -4.104746 -1.924978 + 107 1 0 1.361784 -3.195124 -0.100944 + 108 6 0 3.463655 -2.756383 -3.350249 + 109 6 0 2.795504 -3.936930 -3.110036 + 110 1 0 1.515030 -5.042964 -1.745661 + 111 1 0 4.055791 -2.631804 -4.256075 + 112 1 0 2.853726 -4.750948 -3.830634 + 113 6 0 2.429032 3.341430 -0.720120 + 114 1 0 2.339083 2.537433 -1.458240 + 115 16 0 -0.928432 3.829374 1.842699 + 116 6 0 -1.001482 -1.783577 -1.671772 + 117 1 0 -0.052481 -1.998236 -2.178019 + 118 8 0 -0.633189 -1.441135 -0.356921 + 119 6 0 -1.705990 -0.554992 -2.416251 + 120 1 0 -1.847484 0.179051 -1.623182 + 121 6 0 -0.756578 0.019428 -3.438831 + 122 6 0 -0.719162 -0.625667 -4.793891 + 123 1 0 -0.056904 -0.078497 -5.471967 + 124 1 0 -0.306168 -1.637021 -4.656922 + 125 1 0 -1.709634 -0.729883 -5.242924 + 126 6 0 0.585050 0.502100 -2.929035 + 127 1 0 1.421768 -0.076608 -3.329282 + 128 1 0 0.541258 1.524102 -3.321629 + 129 1 0 0.636113 0.510349 -1.837938 + 130 1 0 -1.435482 -1.126630 0.110627 + 131 6 0 2.122943 -2.783815 2.745414 + 132 6 0 2.375779 -4.121532 2.545751 + 133 1 0 2.936580 -2.085314 2.913378 + 134 1 0 3.399875 -4.489259 2.537969 + 135 6 0 0.003283 -4.581829 2.376335 + 136 6 0 1.305831 -5.028002 2.350151 + 137 1 0 -0.821398 -5.280817 2.241840 + 138 1 0 1.517316 -6.083265 2.187323 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374289 0.0355167 0.0301330 + Leave Link 202 at Fri Oct 8 03:13:12 2021, MaxMem= 4294967296 cpu: 7.1 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.8756658558 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034789969 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.4721868589 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7242 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.21D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.74% + GePol: Cavity surface area = 895.616 Ang**2 + GePol: Cavity volume = 1287.571 Ang**3 + Leave Link 301 at Fri Oct 8 03:13:13 2021, MaxMem= 4294967296 cpu: 7.6 elap: 1.0 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.46D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 03:13:27 2021, MaxMem= 4294967296 cpu: 213.1 elap: 14.6 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 03:13:28 2021, MaxMem= 4294967296 cpu: 10.4 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000035 0.000088 0.000361 Ang= -0.04 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Fri Oct 8 03:13:47 2021, MaxMem= 4294967296 cpu: 255.4 elap: 19.0 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157339692. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.02D-14 for 4301. + Iteration 1 A*A^-1 deviation from orthogonality is 9.94D-15 for 4310 3423. + Iteration 1 A^-1*A deviation from unit magnitude is 2.02D-14 for 4301. + Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 6751 4076. + E= -3705.21568382749 + DIIS: error= 2.48D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21568382749 IErMin= 1 ErrMin= 2.48D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=1.49D-04 OVMax= 2.09D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.16D-06 CP: 1.00D+00 + E= -3705.21568658412 Delta-E= -0.000002756628 Rises=F Damp=F + DIIS: error= 3.05D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568658412 IErMin= 2 ErrMin= 3.05D-06 + ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.618D-01 0.106D+01 + Coeff: -0.618D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.47D-07 MaxDP=2.83D-05 DE=-2.76D-06 OVMax= 5.27D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.32D-07 CP: 1.00D+00 1.05D+00 + E= -3705.21568659530 Delta-E= -0.000000011187 Rises=F Damp=F + DIIS: error= 2.56D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568659530 IErMin= 3 ErrMin= 2.56D-06 + ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.627D+00 0.416D+00 + Coeff: -0.424D-01 0.627D+00 0.416D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=2.63D-05 DE=-1.12D-08 OVMax= 4.40D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.11D-07 CP: 1.00D+00 1.06D+00 5.72D-01 + E= -3705.21568661890 Delta-E= -0.000000023600 Rises=F Damp=F + DIIS: error= 9.17D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568661890 IErMin= 4 ErrMin= 9.17D-07 + ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.89D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D-01 0.193D+00 0.228D+00 0.593D+00 + Coeff: -0.143D-01 0.193D+00 0.228D+00 0.593D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.06D-08 MaxDP=9.98D-06 DE=-2.36D-08 OVMax= 1.56D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.52D-08 CP: 1.00D+00 1.06D+00 5.98D-01 8.17D-01 + E= -3705.21568661999 Delta-E= -0.000000001091 Rises=F Damp=F + DIIS: error= 4.27D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568661999 IErMin= 5 ErrMin= 4.27D-07 + ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 1.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-02 0.125D-01 0.747D-01 0.389D+00 0.525D+00 + Coeff: -0.165D-02 0.125D-01 0.747D-01 0.389D+00 0.525D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.24D-08 MaxDP=3.68D-06 DE=-1.09D-09 OVMax= 5.52D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.36D-08 CP: 1.00D+00 1.06D+00 6.16D-01 8.70D-01 6.53D-01 + E= -3705.21568662056 Delta-E= -0.000000000568 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568662056 IErMin= 6 ErrMin= 1.01D-07 + ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 4.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.384D-03-0.116D-01 0.212D-01 0.162D+00 0.296D+00 0.532D+00 + Coeff: 0.384D-03-0.116D-01 0.212D-01 0.162D+00 0.296D+00 0.532D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.36D-09 MaxDP=8.52D-07 DE=-5.68D-10 OVMax= 1.86D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568662 A.U. after 6 cycles + NFock= 6 Conv=0.74D-08 -V/T= 2.0042 + KE= 3.689844158017D+03 PE=-3.519019908788D+04 EE= 1.453066705639D+04 + Leave Link 502 at Fri Oct 8 03:27:41 2021, MaxMem= 4294967296 cpu: 12286.6 elap: 834.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Fri Oct 8 03:28:08 2021, MaxMem= 4294967296 cpu: 410.9 elap: 27.0 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 03:28:09 2021, MaxMem= 4294967296 cpu: 4.5 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Fri Oct 8 03:32:27 2021, MaxMem= 4294967296 cpu: 3972.0 elap: 257.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54492038D+00 2.45113066D-02-1.49337153D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000734 -0.000000790 -0.000005229 + 2 6 -0.000003057 0.000004405 0.000006666 + 3 6 0.000010059 0.000001018 0.000008947 + 4 6 0.000001977 -0.000001257 -0.000009136 + 5 6 -0.000001118 0.000001613 -0.000001412 + 6 6 -0.000001716 -0.000001272 -0.000000514 + 7 1 -0.000000852 -0.000000694 -0.000001058 + 8 1 0.000000903 0.000000206 -0.000000877 + 9 1 0.000002614 0.000001650 0.000002054 + 10 1 0.000002323 -0.000001471 -0.000003684 + 11 8 0.000011315 -0.000009907 -0.000004211 + 12 6 -0.000022703 -0.000004233 -0.000040190 + 13 1 -0.000008986 -0.000004124 -0.000009232 + 14 1 -0.000000501 -0.000006262 0.000004879 + 15 17 0.025849840 -0.003983673 0.005919464 + 16 6 -0.000092044 -0.000019488 0.000007819 + 17 7 -0.000002843 0.000047645 0.000022632 + 18 1 0.000024708 -0.000014547 -0.000002792 + 19 7 0.000034414 0.000042395 0.000007841 + 20 1 0.000012731 -0.000008931 -0.000001331 + 21 6 0.000010455 -0.000016070 -0.000029895 + 22 6 0.000005351 0.000001895 0.000005844 + 23 1 -0.000002930 -0.000000931 0.000004009 + 24 6 -0.000002857 0.000003031 0.000002405 + 25 6 -0.000000161 -0.000002615 0.000003654 + 26 1 0.000002136 -0.000004377 0.000005496 + 27 1 0.000002462 -0.000002083 -0.000002344 + 28 6 0.000001294 -0.000000942 -0.000005776 + 29 1 0.000000061 0.000001357 -0.000000310 + 30 1 -0.000000603 -0.000000824 -0.000002090 + 31 1 0.000001245 -0.000000636 0.000000152 + 32 1 -0.000001188 -0.000001824 -0.000000075 + 33 1 -0.000002319 -0.000003916 0.000000253 + 34 1 -0.000000267 0.000001256 0.000001899 + 35 6 -0.000015242 -0.000056547 -0.000001351 + 36 1 0.000023705 0.000005156 -0.000008936 + 37 6 0.000009343 0.000023256 0.000030715 + 38 6 0.000013563 -0.000011569 -0.000002776 + 39 6 -0.000002625 -0.000006190 0.000008513 + 40 1 -0.000002440 -0.000000970 -0.000004606 + 41 1 -0.000005195 0.000000286 -0.000004519 + 42 1 -0.000002397 -0.000000026 0.000000182 + 43 6 -0.000008271 0.000001902 -0.000004424 + 44 1 0.000013383 -0.000001886 -0.000004723 + 45 1 0.000004756 0.000000579 -0.000003071 + 46 1 0.000000315 0.000000220 0.000000619 + 47 6 -0.000006390 0.000010049 0.000000410 + 48 1 -0.000001015 0.000001089 -0.000000528 + 49 1 0.000002381 0.000000662 -0.000000606 + 50 1 0.000000822 -0.000000788 -0.000001727 + 51 8 0.000059226 0.000046532 -0.000024239 + 52 6 -0.000022215 -0.000010347 0.000002555 + 53 6 0.000006468 0.000001287 -0.000003134 + 54 6 0.000000198 0.000010384 -0.000000694 + 55 6 -0.000009755 -0.000000300 0.000009429 + 56 1 0.000003477 0.000003515 -0.000000745 + 57 1 -0.000003981 0.000001009 0.000011057 + 58 1 -0.000003614 -0.000001255 -0.000003071 + 59 1 -0.000003664 0.000002079 -0.000000615 + 60 1 0.000001733 0.000002741 -0.000000751 + 61 1 -0.000000035 0.000003483 -0.000006456 + 62 7 -0.000004548 -0.000002078 -0.000013221 + 63 6 0.000011587 0.000008706 -0.000003177 + 64 1 -0.000000019 -0.000000790 0.000002931 + 65 1 0.000001992 0.000001383 0.000002430 + 66 1 0.000000289 0.000000101 -0.000001122 + 67 6 0.000018898 -0.000001806 -0.000006091 + 68 6 -0.000019585 -0.000010647 0.000005967 + 69 6 0.000013585 0.000002813 0.000002139 + 70 6 0.000006170 0.000005798 -0.000001311 + 71 1 -0.000005111 0.000000435 0.000000555 + 72 6 -0.000008592 -0.000002244 -0.000001775 + 73 1 0.000000705 0.000007076 0.000002467 + 74 6 0.000001813 -0.000001512 0.000002870 + 75 1 0.000005006 0.000003677 -0.000000408 + 76 7 -0.000021574 -0.000003816 -0.000017970 + 77 6 -0.000006614 0.000020387 0.000024626 + 78 6 0.000005718 -0.000010306 0.000004541 + 79 6 0.000002524 -0.000008492 -0.000007688 + 80 6 -0.000007175 0.000009153 -0.000001774 + 81 1 0.000006000 -0.000003901 -0.000001380 + 82 6 -0.000006960 0.000000712 -0.000002005 + 83 1 -0.000002129 0.000000604 0.000000933 + 84 1 0.000000227 -0.000002844 0.000005501 + 85 1 -0.000001918 0.000005016 -0.000000840 + 86 6 0.000020448 -0.000008921 0.000005481 + 87 8 0.000005512 -0.000002584 0.000003405 + 88 6 -0.000010172 -0.000000637 -0.000001634 + 89 1 0.000002961 0.000003043 -0.000002598 + 90 1 -0.000003248 -0.000004567 0.000002447 + 91 6 -0.000003055 -0.000003807 0.000003667 + 92 1 0.000004317 -0.000000541 0.000000956 + 93 1 0.000001371 0.000000469 -0.000002752 + 94 1 0.000000692 -0.000002244 0.000001261 + 95 8 -0.000014409 0.000011043 -0.000002694 + 96 6 -0.000009320 -0.000011316 0.000006882 + 97 6 -0.000001079 -0.000003265 -0.000009553 + 98 6 -0.000007050 0.000005120 -0.000011982 + 99 6 0.000002899 0.000014482 0.000004368 + 100 1 -0.000002933 0.000001440 0.000008909 + 101 6 0.000003417 -0.000009841 0.000003487 + 102 1 0.000005119 -0.000000554 0.000004539 + 103 6 0.000009973 -0.000013353 0.000004206 + 104 6 0.000003954 0.000008711 0.000002938 + 105 1 0.000000622 0.000000733 0.000001490 + 106 6 0.000001648 0.000006836 -0.000000651 + 107 1 -0.000003385 0.000006837 0.000014160 + 108 6 -0.000002074 -0.000006251 -0.000000433 + 109 6 0.000000827 0.000001919 0.000000842 + 110 1 0.000002550 -0.000001446 -0.000002103 + 111 1 0.000002511 0.000000730 0.000001906 + 112 1 -0.000000854 -0.000002418 -0.000001427 + 113 6 0.000010280 -0.000003981 0.000007892 + 114 1 -0.000000178 -0.000001399 -0.000001776 + 115 16 -0.000008960 0.000012678 -0.000020565 + 116 6 0.003985923 0.010476458 0.005839042 + 117 1 -0.000004268 0.000002651 0.000006141 + 118 8 0.000021798 -0.000025255 -0.000047327 + 119 6 -0.003957885 -0.010393426 -0.005748453 + 120 1 0.000003775 -0.000019614 -0.000001606 + 121 6 0.003121147 0.014880713 0.002138853 + 122 6 -0.000027047 -0.000017177 -0.000001470 + 123 1 0.000012051 0.000007570 0.000003441 + 124 1 0.000010770 0.000006782 -0.000001436 + 125 1 0.000008719 0.000000644 -0.000000080 + 126 6 0.000126610 0.000084148 -0.000049049 + 127 1 -0.000027408 -0.000004442 0.000017707 + 128 1 -0.029019870 -0.010947704 -0.008043559 + 129 1 -0.000040268 -0.000050816 0.000009714 + 130 1 -0.000102414 -0.000050295 0.000015727 + 131 6 -0.000000636 -0.000004526 -0.000016763 + 132 6 -0.000002285 -0.000000596 -0.000006423 + 133 1 0.000009017 -0.000002582 0.000004529 + 134 1 -0.000002163 0.000000753 0.000000198 + 135 6 -0.000001799 -0.000000097 -0.000006364 + 136 6 0.000001728 0.000003754 0.000001119 + 137 1 -0.000000970 -0.000000546 0.000000070 + 138 1 0.000001259 -0.000000692 -0.000001245 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029019870 RMS 0.002356071 + Leave Link 716 at Fri Oct 8 03:32:27 2021, MaxMem= 4294967296 cpu: 1.0 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022514090 RMS 0.001084651 + Search for a local minimum. + Step number 64 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .19815D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 + DE= -6.30D-07 DEPred=-3.12D-07 R= 2.02D+00 + Trust test= 2.02D+00 RLast= 6.74D-03 DXMaxT set to 2.82D-01 + ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 0 + ITU= 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 1 + ITU= 0 0 -1 0 + Eigenvalues --- 0.00181 0.00198 0.00251 0.00270 0.00274 + Eigenvalues --- 0.00308 0.00328 0.00362 0.00398 0.00462 + Eigenvalues --- 0.00500 0.00555 0.00596 0.00615 0.00675 + Eigenvalues --- 0.00690 0.00757 0.00871 0.00908 0.00942 + Eigenvalues --- 0.01019 0.01087 0.01242 0.01304 0.01363 + Eigenvalues --- 0.01418 0.01444 0.01506 0.01531 0.01606 + Eigenvalues --- 0.01652 0.01728 0.01766 0.01785 0.01794 + Eigenvalues --- 0.01800 0.01813 0.01851 0.01859 0.01866 + Eigenvalues --- 0.01897 0.01941 0.01961 0.01987 0.02001 + Eigenvalues --- 0.02002 0.02012 0.02028 0.02036 0.02049 + Eigenvalues --- 0.02078 0.02081 0.02105 0.02109 0.02122 + Eigenvalues --- 0.02123 0.02128 0.02136 0.02139 0.02150 + Eigenvalues --- 0.02153 0.02159 0.02164 0.02168 0.02171 + Eigenvalues --- 0.02178 0.02180 0.02196 0.02201 0.02243 + Eigenvalues --- 0.02250 0.02274 0.02289 0.02304 0.02417 + Eigenvalues --- 0.02620 0.02732 0.02877 0.02979 0.03054 + Eigenvalues --- 0.03125 0.03290 0.03599 0.03616 0.03677 + Eigenvalues --- 0.03857 0.03922 0.03996 0.04124 0.04239 + Eigenvalues --- 0.04266 0.04488 0.04588 0.04620 0.04708 + Eigenvalues --- 0.04790 0.04802 0.04857 0.04874 0.04981 + Eigenvalues --- 0.05064 0.05079 0.05110 0.05159 0.05238 + Eigenvalues --- 0.05311 0.05338 0.05343 0.05378 0.05416 + Eigenvalues --- 0.05421 0.05460 0.05477 0.05531 0.05545 + Eigenvalues --- 0.05573 0.05589 0.05632 0.05677 0.05688 + Eigenvalues --- 0.05727 0.05751 0.05791 0.05799 0.05819 + Eigenvalues --- 0.05901 0.05985 0.06092 0.06307 0.06422 + Eigenvalues --- 0.06454 0.06584 0.06796 0.06873 0.06912 + Eigenvalues --- 0.07015 0.07122 0.07183 0.07497 0.07556 + Eigenvalues --- 0.07603 0.07953 0.07959 0.07965 0.08207 + Eigenvalues --- 0.08320 0.08429 0.08501 0.08683 0.08903 + Eigenvalues --- 0.09328 0.09402 0.09763 0.09968 0.10422 + Eigenvalues --- 0.10886 0.11241 0.11359 0.11664 0.11859 + Eigenvalues --- 0.12008 0.12229 0.13417 0.13610 0.13733 + Eigenvalues --- 0.14476 0.14884 0.15383 0.15673 0.15776 + Eigenvalues --- 0.15889 0.15919 0.15952 0.15965 0.15982 + Eigenvalues --- 0.15984 0.15985 0.15990 0.15992 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16002 + Eigenvalues --- 0.16003 0.16005 0.16007 0.16009 0.16014 + Eigenvalues --- 0.16018 0.16020 0.16033 0.16048 0.16050 + Eigenvalues --- 0.16059 0.16068 0.16096 0.16101 0.16135 + Eigenvalues --- 0.16439 0.16855 0.17392 0.18345 0.18808 + Eigenvalues --- 0.18953 0.19297 0.20008 0.20290 0.20548 + Eigenvalues --- 0.21169 0.21655 0.21923 0.21984 0.22000 + Eigenvalues --- 0.22013 0.22204 0.22314 0.22372 0.22666 + Eigenvalues --- 0.22707 0.22792 0.23275 0.23525 0.23530 + Eigenvalues --- 0.23579 0.23817 0.24044 0.24312 0.24364 + Eigenvalues --- 0.24640 0.24707 0.24740 0.24818 0.24917 + Eigenvalues --- 0.24940 0.25062 0.25238 0.25335 0.25577 + Eigenvalues --- 0.26150 0.26491 0.26559 0.27080 0.27436 + Eigenvalues --- 0.27793 0.28489 0.28549 0.28622 0.28675 + Eigenvalues --- 0.28826 0.28955 0.29089 0.29294 0.29374 + Eigenvalues --- 0.29453 0.29610 0.30044 0.30546 0.31097 + Eigenvalues --- 0.31211 0.31745 0.32687 0.32835 0.33162 + Eigenvalues --- 0.33521 0.33529 0.33602 0.33650 0.33706 + Eigenvalues --- 0.33771 0.33851 0.33876 0.33885 0.33893 + Eigenvalues --- 0.33909 0.33911 0.33926 0.33931 0.33943 + Eigenvalues --- 0.33950 0.33957 0.34009 0.34010 0.34012 + Eigenvalues --- 0.34023 0.34040 0.34055 0.34091 0.34109 + Eigenvalues --- 0.34113 0.34126 0.34132 0.34152 0.34160 + Eigenvalues --- 0.34181 0.34207 0.34213 0.34247 0.34287 + Eigenvalues --- 0.34306 0.34324 0.34347 0.34357 0.34404 + Eigenvalues --- 0.34522 0.34564 0.34621 0.34689 0.34764 + Eigenvalues --- 0.34815 0.34887 0.34894 0.34895 0.34900 + Eigenvalues --- 0.34926 0.34964 0.34983 0.34989 0.35005 + Eigenvalues --- 0.35014 0.35016 0.35045 0.35072 0.35112 + Eigenvalues --- 0.35118 0.35172 0.35223 0.35330 0.35463 + Eigenvalues --- 0.35527 0.35591 0.35652 0.35997 0.36187 + Eigenvalues --- 0.36589 0.36633 0.36757 0.36879 0.37217 + Eigenvalues --- 0.37638 0.38738 0.39115 0.39443 0.39717 + Eigenvalues --- 0.39875 0.40137 0.40270 0.40557 0.40827 + Eigenvalues --- 0.40943 0.41228 0.41842 0.41923 0.42031 + Eigenvalues --- 0.42190 0.42553 0.42732 0.42769 0.43097 + Eigenvalues --- 0.43359 0.44093 0.44432 0.44679 0.45309 + Eigenvalues --- 0.45909 0.46438 0.46946 0.47454 0.47664 + Eigenvalues --- 0.47854 0.47929 0.48234 0.48897 0.49028 + Eigenvalues --- 0.49146 0.49174 0.49742 0.49995 0.52300 + Eigenvalues --- 0.53795 0.54716 0.55779 0.56234 0.57898 + Eigenvalues --- 0.64215 0.78671 0.92247 0.95324 1.03880 + Eigenvalues --- 1.58115 2.55980 4.15419 5.81375 17.75950 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 + RFO step: Lambda=-1.48272107D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.30D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2321111425D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 6.91D-08 Info= 0 Equed=N FErr= 1.48D-12 BErr= 1.06D-16 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 9.40D-08 Info= 0 Equed=N FErr= 9.82D-13 BErr= 1.23D-16 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 1.07D-07 Info= 0 Equed=N FErr= 7.46D-13 BErr= 7.34D-17 + RFO-DIIS uses 8 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 2.10359 -0.89408 -0.62506 0.49074 -0.15462 + RFO-DIIS coefs: 0.14729 -0.06668 -0.00119 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00062830 RMS(Int)= 0.00000049 + Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000048 + Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000031 + ITry= 1 IFail=0 DXMaxC= 3.24D-03 DCOld= 1.00D+10 DXMaxT= 2.82D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 0.00000 -0.00001 0.00001 0.00000 2.63166 + R2 2.64305 0.00005 0.00000 0.00000 0.00000 2.64306 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64095 -0.00006 0.00001 0.00000 0.00001 2.64096 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64739 -0.00057 0.00001 -0.00001 0.00000 2.64739 + R7 2.59175 -0.00083 0.00000 -0.00002 -0.00003 2.59172 + R8 2.64319 0.00001 -0.00001 0.00001 0.00000 2.64319 + R9 2.86263 0.00024 -0.00004 0.00001 -0.00003 2.86259 + R10 2.63185 0.00006 -0.00001 0.00000 0.00000 2.63185 + R11 2.05111 0.00000 0.00000 0.00000 0.00001 2.05112 + R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 + R13 2.71668 -0.00037 0.00004 0.00001 0.00005 2.71673 + R14 2.07246 0.00000 0.00000 -0.00001 -0.00001 2.07246 + R15 2.06543 0.00000 0.00000 -0.00001 0.00000 2.06542 + R16 2.87342 0.00039 -0.00002 -0.00005 -0.00007 2.87335 + R17 5.43007 -0.00525 0.00021 0.00001 0.00023 5.43029 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01629 0.00421 0.00012 0.00008 0.00020 5.01650 + R20 3.96843 0.02251 0.00000 0.00000 0.00000 3.96843 + R21 2.56241 0.00005 -0.00001 0.00003 0.00001 2.56242 + R22 2.56765 -0.00005 -0.00004 -0.00001 -0.00005 2.56760 + R23 3.20896 0.00002 0.00006 0.00001 0.00007 3.20902 + R24 1.91912 0.00000 0.00001 -0.00001 0.00000 1.91913 + R25 2.74115 0.00003 0.00002 0.00000 0.00002 2.74117 + R26 1.92341 0.00000 -0.00001 0.00000 -0.00001 1.92339 + R27 2.76505 -0.00001 -0.00004 -0.00003 -0.00007 2.76498 + R28 2.91102 0.00000 0.00000 0.00001 0.00001 2.91103 + R29 2.06069 0.00000 -0.00001 0.00000 -0.00001 2.06067 + R30 2.91916 0.00002 0.00008 0.00000 0.00007 2.91924 + R31 2.88366 0.00000 0.00001 -0.00001 0.00000 2.88366 + R32 2.08143 0.00001 0.00000 0.00001 0.00001 2.08144 + R33 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 + R34 2.88388 -0.00001 -0.00001 -0.00001 -0.00002 2.88386 + R35 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 + R36 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 + R37 2.90988 0.00000 0.00000 0.00000 0.00000 2.90988 + R38 2.88654 -0.00001 -0.00001 0.00000 -0.00001 2.88653 + R39 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 + R43 2.05952 0.00001 0.00000 0.00000 0.00000 2.05952 + R44 2.89903 -0.00002 -0.00001 -0.00004 -0.00005 2.89898 + R45 2.94830 0.00000 -0.00003 0.00001 -0.00002 2.94828 + R46 2.34802 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0.00000 -0.00002 2.68547 + R119 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 + R120 2.59875 -0.00001 0.00000 0.00000 0.00000 2.59875 + R121 2.05127 -0.00001 0.00002 -0.00001 0.00001 2.05127 + R122 2.68411 0.00000 -0.00001 0.00000 0.00000 2.68411 + R123 2.67822 0.00000 0.00000 0.00000 0.00000 2.67822 + R124 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 + R125 2.60331 0.00000 0.00001 -0.00001 0.00000 2.60331 + R126 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 + R127 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 + R128 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 + R129 2.07265 0.00001 0.00000 0.00001 0.00001 2.07266 + R130 2.66025 0.00004 0.00000 0.00006 0.00005 2.66030 + R131 3.02356 -0.01172 0.00000 0.00000 0.00000 3.02356 + R132 1.85269 -0.00002 -0.00001 -0.00006 -0.00007 1.85262 + R133 2.05954 -0.00001 0.00002 -0.00004 -0.00001 2.05953 + R134 2.85155 0.00293 0.00012 -0.00004 0.00007 2.85162 + R135 2.83694 0.00000 -0.00003 0.00002 -0.00001 2.83693 + R136 2.86144 0.00321 0.00000 -0.00001 -0.00002 2.86143 + R137 2.06817 0.00000 0.00001 -0.00001 0.00000 2.06817 + R138 2.08055 -0.00001 0.00000 -0.00001 -0.00001 2.08054 + R139 2.06450 0.00001 -0.00001 0.00001 0.00000 2.06450 + R140 2.06594 0.00003 0.00001 0.00004 0.00005 2.06599 + R141 2.07055 -0.00299 -0.00004 0.00000 -0.00004 2.07051 + R142 2.06419 -0.00001 -0.00002 0.00000 -0.00003 2.06416 + R143 2.60020 0.00000 0.00000 0.00000 0.00000 2.60020 + R144 2.05114 -0.00001 0.00000 -0.00001 -0.00001 2.05112 + R145 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 + R146 2.67564 0.00000 0.00000 0.00000 0.00000 2.67564 + R147 2.60233 0.00000 0.00000 0.00000 0.00000 2.60233 + R148 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 + R149 2.05695 0.00000 0.00000 0.00000 0.00000 2.05696 + A1 2.09686 -0.00006 -0.00001 0.00001 0.00000 2.09686 + A2 2.08723 0.00003 0.00002 -0.00001 0.00001 2.08724 + A3 2.09891 0.00003 -0.00001 0.00000 -0.00001 2.09891 + A4 2.08647 -0.00018 0.00000 -0.00001 0.00000 2.08646 + A5 2.12353 0.00009 0.00002 -0.00001 0.00001 2.12354 + A6 2.07309 0.00009 -0.00002 0.00001 -0.00001 2.07308 + A7 2.11273 0.00037 0.00001 0.00000 0.00000 2.11274 + A8 2.06499 0.00072 -0.00005 0.00004 -0.00001 2.06497 + A9 2.10537 -0.00109 0.00005 -0.00004 0.00001 2.10538 + A10 2.06801 -0.00012 -0.00002 0.00001 0.00000 2.06800 + A11 2.11229 -0.00002 -0.00007 0.00002 -0.00004 2.11225 + A12 2.09892 0.00015 0.00006 -0.00003 0.00003 2.09895 + A13 2.11146 -0.00002 0.00000 0.00000 0.00000 2.11146 + A14 2.06581 0.00001 -0.00002 0.00001 -0.00001 2.06580 + A15 2.10592 0.00001 0.00001 -0.00001 0.00000 2.10592 + A16 2.09019 0.00001 0.00001 -0.00001 0.00000 2.09019 + A17 2.09931 -0.00001 -0.00002 0.00001 -0.00001 2.09930 + A18 2.09366 0.00000 0.00001 0.00000 0.00001 2.09367 + A19 1.95818 -0.00110 0.00006 -0.00002 0.00004 1.95823 + A20 1.89134 0.00011 -0.00001 -0.00002 -0.00003 1.89131 + A21 1.85141 -0.00018 -0.00004 -0.00003 -0.00007 1.85134 + A22 1.97184 0.00010 -0.00001 0.00006 0.00005 1.97189 + A23 1.90269 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0.00376 + D349 -0.01376 0.00000 0.00006 0.00001 0.00008 -0.01369 + D350 3.13239 0.00000 0.00006 -0.00002 0.00005 3.13244 + D351 3.12479 0.00000 0.00012 0.00002 0.00014 3.12493 + D352 -0.01224 0.00000 0.00012 -0.00002 0.00011 -0.01213 + D353 0.01419 0.00000 -0.00004 -0.00002 -0.00005 0.01414 + D354 -3.13389 0.00000 -0.00001 -0.00003 -0.00004 -3.13394 + D355 -3.13917 0.00000 -0.00008 0.00002 -0.00006 -3.13922 + D356 -0.00407 0.00000 -0.00006 0.00001 -0.00005 -0.00412 + D357 -0.00709 0.00000 -0.00001 0.00001 -0.00001 -0.00710 + D358 3.14102 0.00000 -0.00004 0.00002 -0.00002 3.14100 + D359 3.12987 0.00000 -0.00002 0.00004 0.00002 3.12990 + D360 -0.00520 0.00000 -0.00004 0.00006 0.00002 -0.00519 + D361 -1.25433 -0.00038 0.00003 -0.00001 0.00003 -1.25431 + D362 3.01576 0.00009 0.00006 0.00006 0.00013 3.01588 + D363 0.97525 0.00038 0.00012 0.00006 0.00017 0.97542 + D364 0.08172 -0.00008 -0.00009 0.00016 0.00006 0.08178 + D365 -2.70059 0.00048 0.00086 -0.00005 0.00081 -2.69978 + D366 2.08612 -0.00009 0.00010 -0.00003 0.00007 2.08619 + D367 -2.17939 -0.00076 0.00013 -0.00001 0.00011 -2.17928 + D368 2.12771 0.00016 -0.00016 0.00018 0.00002 2.12773 + D369 -0.65460 0.00072 0.00079 -0.00002 0.00077 -0.65383 + D370 -2.15107 0.00015 0.00003 -0.00001 0.00002 -2.15105 + D371 -0.13340 -0.00052 0.00006 0.00001 0.00007 -0.13334 + D372 -2.15620 0.00004 -0.00023 0.00015 -0.00008 -2.15628 + D373 1.34468 0.00060 0.00072 -0.00005 0.00067 1.34534 + D374 -0.15179 0.00003 -0.00004 -0.00004 -0.00008 -0.15187 + D375 1.86587 -0.00064 -0.00002 -0.00002 -0.00003 1.86584 + D376 -0.73726 -0.00051 -0.00026 -0.00004 -0.00030 -0.73756 + D377 3.05813 0.00140 -0.00023 -0.00005 -0.00028 3.05785 + D378 1.48187 0.00076 -0.00045 0.00001 -0.00044 1.48143 + D379 -1.00593 0.00268 -0.00042 0.00000 -0.00042 -1.00635 + D380 -2.83946 -0.00007 -0.00055 0.00001 -0.00054 -2.84000 + D381 0.95593 0.00185 -0.00051 0.00000 -0.00052 0.95541 + D382 1.04219 0.00149 -0.00030 0.00003 -0.00028 1.04191 + D383 3.09562 0.00149 -0.00036 0.00011 -0.00025 3.09536 + D384 -1.12343 0.00149 -0.00028 0.00006 -0.00022 -1.12365 + D385 3.06320 0.00013 -0.00025 -0.00001 -0.00026 3.06294 + D386 -1.16656 0.00014 -0.00031 0.00007 -0.00024 -1.16680 + D387 0.89757 0.00013 -0.00022 0.00002 -0.00020 0.89737 + D388 -0.71927 -0.00163 -0.00040 0.00002 -0.00039 -0.71966 + D389 1.33416 -0.00162 -0.00046 0.00010 -0.00036 1.33379 + D390 -2.88489 -0.00163 -0.00038 0.00005 -0.00033 -2.88522 + D391 2.01533 -0.00121 0.00110 0.00016 0.00126 2.01659 + D392 -2.18466 -0.00252 0.00071 0.00015 0.00087 -2.18380 + D393 -0.15395 -0.00110 0.00121 0.00022 0.00143 -0.15252 + D394 -0.49101 0.00008 0.00118 0.00016 0.00134 -0.48967 + D395 1.59218 -0.00122 0.00080 0.00015 0.00095 1.59313 + D396 -2.66030 0.00019 0.00129 0.00022 0.00151 -2.65879 + D397 3.13246 0.00000 0.00001 0.00000 0.00001 3.13247 + D398 -0.00989 0.00000 -0.00001 0.00003 0.00002 -0.00988 + D399 -0.01802 0.00000 0.00002 0.00003 0.00005 -0.01797 + D400 3.12281 0.00000 0.00000 0.00006 0.00005 3.12287 + D401 -0.01558 0.00000 0.00001 -0.00004 -0.00004 -0.01562 + D402 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 + D403 3.12525 0.00000 -0.00001 -0.00001 -0.00003 3.12523 + D404 -0.00692 0.00000 -0.00002 0.00003 0.00001 -0.00691 + D405 0.01775 0.00000 0.00001 0.00000 0.00001 0.01775 + D406 -3.13330 0.00000 0.00002 -0.00005 -0.00003 -3.13333 + D407 -3.12449 0.00000 0.00002 0.00000 0.00002 -3.12447 + D408 0.00765 0.00000 0.00002 -0.00004 -0.00002 0.00763 + Item Value Threshold Converged? + Maximum Force 0.000182 0.000450 YES + RMS Force 0.000020 0.000300 YES + Maximum Displacement 0.003244 0.001800 NO + RMS Displacement 0.000628 0.001200 YES + Predicted change in Energy=-1.893755D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 03:32:51 2021, MaxMem= 4294967296 cpu: 359.0 elap: 24.1 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 3.82D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.131594 -5.516812 -2.070689 + 2 6 0 -3.427310 -4.460182 -2.928282 + 3 6 0 -2.778612 -3.233810 -2.760041 + 4 6 0 -1.823307 -3.054067 -1.751225 + 5 6 0 -1.559546 -4.119839 -0.884640 + 6 6 0 -2.207718 -5.343319 -1.035043 + 7 1 0 -3.637754 -6.471883 -2.199983 + 8 1 0 -4.164375 -4.558219 -3.722446 + 9 1 0 -0.836441 -3.970664 -0.089043 + 10 1 0 -1.989201 -6.161807 -0.351655 + 11 8 0 -3.113332 -2.200579 -3.597509 + 12 6 0 -3.087651 -0.928625 -2.927984 + 13 1 0 -3.775767 -0.973095 -2.075187 + 14 1 0 -3.462286 -0.198842 -3.650244 + 15 17 0 -1.461129 1.969613 -3.766202 + 16 6 0 -1.060819 3.135012 0.298193 + 17 7 0 -2.205954 2.565072 -0.151812 + 18 1 0 -2.206271 2.190719 -1.095856 + 19 7 0 -0.037237 3.090226 -0.594209 + 20 1 0 -0.277229 2.675716 -1.492281 + 21 6 0 1.060007 4.054066 -0.683232 + 22 6 0 0.830150 4.901292 -1.949077 + 23 1 0 0.991958 4.693382 0.197535 + 24 6 0 3.583017 4.262905 -1.157559 + 25 6 0 1.992305 5.830889 -2.286455 + 26 1 0 0.664106 4.222175 -2.800207 + 27 1 0 -0.103850 5.461680 -1.813469 + 28 6 0 3.279819 5.024397 -2.444843 + 29 1 0 4.487104 3.650216 -1.261870 + 30 1 0 3.794423 4.984938 -0.359938 + 31 1 0 1.762879 6.388121 -3.204016 + 32 1 0 2.120432 6.577300 -1.487263 + 33 1 0 4.125323 5.678864 -2.693448 + 34 1 0 3.169994 4.317940 -3.282739 + 35 6 0 -3.361011 2.269652 0.674452 + 36 1 0 -3.293441 2.944529 1.527532 + 37 6 0 -3.246496 0.812817 1.141246 + 38 6 0 -4.695684 2.591670 -0.066535 + 39 6 0 -5.866946 2.304112 0.884971 + 40 1 0 -5.908097 1.246268 1.174245 + 41 1 0 -5.797854 2.909367 1.797807 + 42 1 0 -6.816135 2.550874 0.392924 + 43 6 0 -4.870098 1.762605 -1.346274 + 44 1 0 -4.059618 1.933599 -2.066371 + 45 1 0 -4.912273 0.691550 -1.127467 + 46 1 0 -5.805341 2.049727 -1.844357 + 47 6 0 -4.681360 4.087910 -0.417444 + 48 1 0 -4.554541 4.704443 0.481889 + 49 1 0 -3.864687 4.328024 -1.108115 + 50 1 0 -5.627377 4.371051 -0.896705 + 51 8 0 -2.959736 -0.064783 0.309750 + 52 6 0 -3.339304 -0.880852 2.932259 + 53 6 0 -3.652454 1.500889 3.531608 + 54 6 0 -3.696095 -0.714205 4.434775 + 55 6 0 -3.288882 0.713308 4.788209 + 56 1 0 -4.703130 1.817741 3.554027 + 57 1 0 -3.018832 2.380844 3.387006 + 58 1 0 -4.781294 -0.834990 4.555784 + 59 1 0 -3.201876 -1.477915 5.042835 + 60 1 0 -3.807612 1.097467 5.672978 + 61 1 0 -2.211736 0.776833 4.980514 + 62 7 0 -3.443367 0.526542 2.439547 + 63 6 0 -4.368071 -1.782636 2.241025 + 64 1 0 -4.087712 -2.000207 1.208256 + 65 1 0 -4.472801 -2.724122 2.792013 + 66 1 0 -5.344191 -1.283441 2.248053 + 67 6 0 -1.898161 -1.377285 2.784537 + 68 6 0 -1.622608 -2.717393 2.613949 + 69 6 0 -0.808698 -0.467394 2.896861 + 70 6 0 -0.291074 -3.205350 2.578161 + 71 1 0 -2.426828 -3.439023 2.497470 + 72 6 0 0.492216 -0.908432 2.892808 + 73 1 0 -0.997081 0.600394 2.968734 + 74 6 0 0.792253 -2.288214 2.747728 + 75 1 0 1.307941 -0.192220 2.983573 + 76 7 0 2.792105 2.675307 0.541220 + 77 6 0 3.257244 1.374144 0.601254 + 78 6 0 2.970678 3.291061 1.788494 + 79 6 0 3.719540 1.152847 1.899524 + 80 6 0 3.517906 2.356970 2.633475 + 81 1 0 3.785355 2.519003 3.670794 + 82 6 0 2.627296 4.705143 2.124792 + 83 1 0 3.007009 4.915917 3.130239 + 84 1 0 3.081376 5.433731 1.442998 + 85 1 0 1.543563 4.869357 2.135668 + 86 6 0 4.428618 -0.010640 2.434734 + 87 8 0 4.861145 -0.849462 1.468870 + 88 6 0 5.580108 -2.036540 1.864763 + 89 1 0 6.597352 -1.743160 2.155064 + 90 1 0 5.099445 -2.475625 2.745620 + 91 6 0 5.571448 -2.971560 0.676696 + 92 1 0 6.129311 -3.885435 0.916290 + 93 1 0 4.545643 -3.244823 0.405285 + 94 1 0 6.037272 -2.496976 -0.195367 + 95 8 0 4.637469 -0.204218 3.622393 + 96 6 0 3.222162 0.394722 -0.501084 + 97 6 0 2.522029 -0.781046 -0.314293 + 98 6 0 4.008978 0.549071 -1.676531 + 99 6 0 2.609643 -1.848257 -1.237148 + 100 1 0 1.900678 -0.910491 0.564437 + 101 6 0 4.084138 -0.455889 -2.612056 + 102 1 0 4.583887 1.461247 -1.819709 + 103 6 0 1.946019 -3.083441 -1.009608 + 104 6 0 3.397552 -1.685251 -2.420307 + 105 1 0 4.693292 -0.325925 -3.505516 + 106 6 0 2.036844 -4.105075 -1.925683 + 107 1 0 1.362113 -3.195793 -0.101471 + 108 6 0 3.464225 -2.756529 -3.350558 + 109 6 0 2.795951 -3.937068 -3.110648 + 110 1 0 1.515225 -5.043264 -1.746629 + 111 1 0 4.056422 -2.631803 -4.256324 + 112 1 0 2.854150 -4.750931 -3.831423 + 113 6 0 2.429865 3.340962 -0.720089 + 114 1 0 2.339911 2.536993 -1.458239 + 115 16 0 -0.927903 3.829830 1.841970 + 116 6 0 -1.001446 -1.784075 -1.671601 + 117 1 0 -0.052590 -1.999058 -2.177996 + 118 8 0 -0.632733 -1.441863 -0.356778 + 119 6 0 -1.705559 -0.555126 -2.415852 + 120 1 0 -1.846593 0.178825 -1.622627 + 121 6 0 -0.755956 0.018880 -3.438542 + 122 6 0 -0.718637 -0.626567 -4.793432 + 123 1 0 -0.056441 -0.079545 -5.471689 + 124 1 0 -0.305644 -1.637892 -4.656314 + 125 1 0 -1.709166 -0.730840 -5.242325 + 126 6 0 0.585687 0.501310 -2.928579 + 127 1 0 1.422399 -0.076911 -3.329609 + 128 1 0 0.541961 1.523563 -3.320470 + 129 1 0 0.637219 0.508427 -1.837510 + 130 1 0 -1.434784 -1.127193 0.110990 + 131 6 0 2.121553 -2.783926 2.746596 + 132 6 0 2.374154 -4.121723 2.547174 + 133 1 0 2.935292 -2.085597 2.914752 + 134 1 0 3.398169 -4.489685 2.539824 + 135 6 0 0.001604 -4.581461 2.376928 + 136 6 0 1.304055 -5.027948 2.351255 + 137 1 0 -0.823190 -5.280270 2.242204 + 138 1 0 1.515342 -6.083281 2.188622 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374275 0.0355146 0.0301321 + Leave Link 202 at Fri Oct 8 03:32:52 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.6576703838 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034591655 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.2542112183 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7245 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.15D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.75% + GePol: Cavity surface area = 895.686 Ang**2 + GePol: Cavity volume = 1287.590 Ang**3 + Leave Link 301 at Fri Oct 8 03:32:52 2021, MaxMem= 4294967296 cpu: 7.5 elap: 0.8 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Fri Oct 8 03:33:12 2021, MaxMem= 4294967296 cpu: 287.9 elap: 19.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Oct 8 03:33:13 2021, MaxMem= 4294967296 cpu: 7.4 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-62295.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000052 0.000085 0.000092 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Fri Oct 8 03:33:30 2021, MaxMem= 4294967296 cpu: 236.0 elap: 17.2 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157470075. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.49D-14 for 1811. + Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 5983 5119. + Iteration 1 A^-1*A deviation from unit magnitude is 1.47D-14 for 1811. + Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 3493 959. + E= -3705.21568392307 + DIIS: error= 2.97D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21568392307 IErMin= 1 ErrMin= 2.97D-05 + ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=2.20D-06 MaxDP=1.89D-04 OVMax= 1.73D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.20D-06 CP: 1.00D+00 + E= -3705.21568696416 Delta-E= -0.000003041092 Rises=F Damp=F + DIIS: error= 5.58D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568696416 IErMin= 2 ErrMin= 5.58D-06 + ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.649D-01 0.106D+01 + Coeff: -0.649D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.35D-07 MaxDP=3.08D-05 DE=-3.04D-06 OVMax= 4.64D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.13D-07 CP: 1.00D+00 1.05D+00 + E= -3705.21568697974 Delta-E= -0.000000015585 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568697974 IErMin= 3 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-01 0.616D+00 0.426D+00 + Coeff: -0.426D-01 0.616D+00 0.426D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=3.02D-05 DE=-1.56D-08 OVMax= 4.31D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.15D-07 CP: 1.00D+00 1.06D+00 6.02D-01 + E= -3705.21568699938 Delta-E= -0.000000019634 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568699938 IErMin= 4 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-01 0.163D+00 0.247D+00 0.603D+00 + Coeff: -0.124D-01 0.163D+00 0.247D+00 0.603D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.09D-08 MaxDP=1.17D-05 DE=-1.96D-08 OVMax= 1.72D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.20D-08 CP: 1.00D+00 1.07D+00 6.47D-01 7.83D-01 + E= -3705.21568700238 Delta-E= -0.000000003005 Rises=F Damp=F + DIIS: error= 4.25D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568700238 IErMin= 5 ErrMin= 4.25D-07 + ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-10 BMatP= 2.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-02 0.229D-01 0.101D+00 0.379D+00 0.499D+00 + Coeff: -0.231D-02 0.229D-01 0.101D+00 0.379D+00 0.499D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.22D-08 MaxDP=3.77D-06 DE=-3.00D-09 OVMax= 6.05D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.41D-08 CP: 1.00D+00 1.07D+00 6.66D-01 8.19D-01 6.30D-01 + E= -3705.21568700235 Delta-E= 0.000000000029 Rises=F Damp=F + DIIS: error= 8.92D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -3705.21568700238 IErMin= 6 ErrMin= 8.92D-08 + ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 4.52D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D-03-0.908D-02 0.250D-01 0.132D+00 0.275D+00 0.576D+00 + Coeff: 0.284D-03-0.908D-02 0.250D-01 0.132D+00 0.275D+00 0.576D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.68D-09 MaxDP=7.62D-07 DE= 2.91D-11 OVMax= 2.10D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568700 A.U. after 6 cycles + NFock= 6 Conv=0.77D-08 -V/T= 2.0042 + KE= 3.689844028296D+03 PE=-3.518976267365D+04 EE= 1.453044874714D+04 + Leave Link 502 at Fri Oct 8 03:48:53 2021, MaxMem= 4294967296 cpu: 13547.3 elap: 923.2 + Internal input file was deleted! + Error termination via Lnk1e at Fri Oct 8 03:48:53 2021. +rrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.85D-04 OVMax= 1.72D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.24D-06 CP: 1.00D+00 + E= -3705.21568700689 Delta-E= -0.000003142595 Rises=F Damp=F + DIIS: error= 5.51D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568700689 IErMin= 2 ErrMin= 5.51D-06 + ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 1.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.644D-01 0.106D+01 + Coeff: -0.644D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=3.20D-05 DE=-3.14D-06 OVMax= 4.89D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.22D-07 CP: 1.00D+00 1.05D+00 + E= -3705.21568702246 Delta-E= -0.000000015574 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568702246 IErMin= 3 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.617D+00 0.425D+00 + Coeff: -0.424D-01 0.617D+00 0.425D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=3.10D-05 DE=-1.56D-08 OVMax= 4.48D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 1.00D+00 1.06D+00 5.99D-01 + E= -3705.21568704369 Delta-E= -0.000000021228 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568704369 IErMin= 4 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-01 0.168D+00 0.246D+00 0.599D+00 + Coeff: -0.126D-01 0.168D+00 0.246D+00 0.599D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.31D-08 MaxDP=1.18D-05 DE=-2.12D-08 OVMax= 1.74D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.41D-08 CP: 1.00D+00 1.07D+00 6.41D-01 7.76D-01 + E= -3705.21568704608 Delta-E= -0.000000002394 Rises=F Damp=F + DIIS: error= 4.25D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568704608 IErMin= 5 ErrMin= 4.25D-07 + ErrMax= 4.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 2.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D-02 0.237D-01 0.996D-01 0.377D+00 0.502D+00 + Coeff: -0.234D-02 0.237D-01 0.996D-01 0.377D+00 0.502D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.33D-08 MaxDP=3.72D-06 DE=-2.39D-09 OVMax= 5.98D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.42D-08 CP: 1.00D+00 1.07D+00 6.61D-01 8.18D-01 6.22D-01 + E= -3705.21568704623 Delta-E= -0.000000000153 Rises=F Damp=F + DIIS: error= 8.43D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568704623 IErMin= 6 ErrMin= 8.43D-08 + ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 4.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-03-0.858D-02 0.247D-01 0.132D+00 0.274D+00 0.577D+00 + Coeff: 0.249D-03-0.858D-02 0.247D-01 0.132D+00 0.274D+00 0.577D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.69D-09 MaxDP=8.06D-07 DE=-1.53D-10 OVMax= 2.13D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568705 A.U. after 6 cycles + NFock= 6 Conv=0.77D-08 -V/T= 2.0042 + KE= 3.689844020451D+03 PE=-3.518964485879D+04 EE= 1.453038955000D+04 + Leave Link 502 at Thu Oct 7 18:54:51 2021, MaxMem= 4294967296 cpu: 8910.8 elap: 577.2 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Thu Oct 7 18:55:17 2021, MaxMem= 4294967296 cpu: 386.3 elap: 25.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 18:55:17 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 18:58:27 2021, MaxMem= 4294967296 cpu: 3017.1 elap: 189.5 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54427390D+00 2.45019548D-02-1.49355110D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000871 0.000000196 -0.000005706 + 2 6 -0.000002141 0.000006370 0.000003564 + 3 6 0.000010853 0.000002098 0.000010347 + 4 6 0.000007619 -0.000001302 -0.000003544 + 5 6 -0.000005162 0.000003020 -0.000004155 + 6 6 0.000000959 -0.000003590 -0.000002301 + 7 1 0.000000076 -0.000000279 -0.000000584 + 8 1 0.000001023 -0.000000928 -0.000001069 + 9 1 -0.000002650 -0.000000532 0.000001172 + 10 1 0.000001153 -0.000000548 -0.000003985 + 11 8 0.000003351 -0.000001639 -0.000007899 + 12 6 -0.000005221 -0.000009376 -0.000020221 + 13 1 -0.000012761 -0.000004353 -0.000008185 + 14 1 -0.000000073 -0.000004277 0.000003469 + 15 17 0.025849249 -0.003988118 0.005914970 + 16 6 -0.000067700 -0.000019939 -0.000010097 + 17 7 0.000005623 0.000051456 0.000019265 + 18 1 0.000011248 -0.000019441 -0.000005952 + 19 7 0.000031743 0.000025014 -0.000006421 + 20 1 0.000006099 -0.000006134 0.000003470 + 21 6 -0.000008377 -0.000019710 -0.000014489 + 22 6 0.000003075 0.000006757 0.000007920 + 23 1 -0.000002033 0.000002363 0.000001989 + 24 6 -0.000003051 0.000001607 0.000000641 + 25 6 0.000002970 -0.000001745 0.000002741 + 26 1 -0.000000391 -0.000005088 0.000002587 + 27 1 0.000001530 -0.000002113 -0.000001958 + 28 6 -0.000000600 -0.000002630 -0.000002020 + 29 1 0.000000335 -0.000000433 -0.000000344 + 30 1 -0.000001876 -0.000000031 -0.000000305 + 31 1 0.000000958 -0.000000732 -0.000000318 + 32 1 -0.000001416 -0.000001055 0.000000341 + 33 1 -0.000001410 -0.000002683 0.000000462 + 34 1 0.000000056 0.000001007 0.000001460 + 35 6 -0.000026878 -0.000036410 -0.000008916 + 36 1 0.000016386 0.000007060 -0.000005288 + 37 6 0.000031674 0.000030808 0.000017389 + 38 6 0.000014016 -0.000007142 0.000000644 + 39 6 -0.000004780 -0.000004003 0.000011321 + 40 1 -0.000001478 -0.000001481 -0.000003521 + 41 1 -0.000003798 0.000000589 -0.000003505 + 42 1 -0.000000301 -0.000000109 -0.000001503 + 43 6 -0.000004107 0.000002576 -0.000001804 + 44 1 0.000014333 -0.000001164 -0.000003923 + 45 1 0.000004414 0.000006975 -0.000002610 + 46 1 0.000001095 0.000002452 0.000001783 + 47 6 -0.000004672 0.000006155 0.000002479 + 48 1 -0.000000037 0.000000646 -0.000001392 + 49 1 0.000002603 -0.000000763 -0.000001374 + 50 1 0.000000643 -0.000000431 -0.000002138 + 51 8 0.000045183 0.000017655 -0.000036368 + 52 6 -0.000013320 0.000001840 0.000001335 + 53 6 0.000014555 0.000008088 0.000000280 + 54 6 0.000007390 0.000006113 0.000001677 + 55 6 -0.000012121 -0.000001651 0.000009490 + 56 1 -0.000001177 0.000003416 0.000001320 + 57 1 -0.000006466 -0.000000577 0.000007036 + 58 1 -0.000004726 -0.000002143 -0.000002943 + 59 1 -0.000004763 0.000002190 -0.000000905 + 60 1 0.000002237 0.000001585 -0.000001489 + 61 1 -0.000001187 0.000002321 -0.000003663 + 62 7 -0.000028177 -0.000011925 0.000005052 + 63 6 0.000010971 0.000000726 -0.000000882 + 64 1 -0.000000678 -0.000000730 0.000000386 + 65 1 0.000001132 0.000000870 0.000001046 + 66 1 0.000000363 0.000000262 -0.000001395 + 67 6 0.000011051 -0.000006988 -0.000000618 + 68 6 -0.000010746 -0.000005606 0.000001654 + 69 6 0.000007237 0.000004921 0.000000585 + 70 6 0.000003260 0.000003690 -0.000000942 + 71 1 -0.000003449 -0.000000220 0.000000339 + 72 6 -0.000005550 0.000000408 -0.000000297 + 73 1 0.000001941 0.000005373 0.000000828 + 74 6 -0.000000147 -0.000003843 0.000000975 + 75 1 -0.000000084 0.000003113 0.000000755 + 76 7 -0.000002703 -0.000008882 -0.000014910 + 77 6 -0.000001860 0.000017032 0.000006804 + 78 6 -0.000004876 -0.000002133 -0.000005619 + 79 6 -0.000016042 0.000000587 -0.000010401 + 80 6 0.000006290 0.000001220 0.000005092 + 81 1 0.000006091 -0.000000975 -0.000001053 + 82 6 -0.000005227 -0.000000988 -0.000002185 + 83 1 -0.000004549 0.000001757 0.000002081 + 84 1 0.000002454 -0.000000893 0.000003793 + 85 1 -0.000000523 0.000000678 0.000002675 + 86 6 -0.000008213 0.000004422 0.000005055 + 87 8 0.000005770 -0.000005218 0.000000196 + 88 6 -0.000004260 -0.000001462 -0.000000817 + 89 1 0.000001381 0.000001528 -0.000001414 + 90 1 -0.000001021 -0.000002168 0.000001753 + 91 6 -0.000001696 -0.000005134 0.000002323 + 92 1 0.000002346 0.000000072 0.000000359 + 93 1 -0.000000069 -0.000001288 -0.000001673 + 94 1 0.000002794 -0.000000254 0.000001092 + 95 8 0.000001351 0.000000741 0.000001247 + 96 6 0.000000842 -0.000017445 0.000017648 + 97 6 0.000001256 0.000008538 -0.000012743 + 98 6 -0.000004653 0.000002447 -0.000007881 + 99 6 0.000000877 0.000004460 0.000013928 + 100 1 0.000002070 0.000000964 0.000005114 + 101 6 -0.000000740 -0.000004401 0.000001755 + 102 1 0.000003228 0.000000223 0.000001589 + 103 6 0.000008026 -0.000011019 0.000001708 + 104 6 0.000009230 0.000007097 -0.000005596 + 105 1 0.000002468 -0.000000247 0.000002535 + 106 6 0.000002240 0.000005808 -0.000000753 + 107 1 -0.000001179 0.000004183 0.000007783 + 108 6 -0.000002318 -0.000006832 0.000000244 + 109 6 0.000000312 0.000002068 0.000001329 + 110 1 0.000001105 -0.000002321 -0.000001597 + 111 1 0.000002866 0.000000623 0.000002090 + 112 1 -0.000000168 -0.000002135 -0.000001097 + 113 6 0.000014295 0.000006047 0.000017420 + 114 1 -0.000003175 -0.000002369 -0.000001698 + 115 16 -0.000003124 0.000003041 -0.000008037 + 116 6 0.003963671 0.010483499 0.005824670 + 117 1 -0.000002791 0.000004691 0.000004035 + 118 8 0.000022555 -0.000034779 -0.000041877 + 119 6 -0.003978833 -0.010416803 -0.005737425 + 120 1 0.000007337 -0.000002024 0.000008141 + 121 6 0.003145433 0.014879434 0.002125486 + 122 6 -0.000024859 -0.000008573 0.000005418 + 123 1 0.000010205 0.000004452 0.000002866 + 124 1 0.000009596 0.000002952 -0.000005453 + 125 1 0.000007379 -0.000000265 0.000002252 + 126 6 0.000062711 0.000041379 -0.000019464 + 127 1 -0.000013349 -0.000004643 0.000014905 + 128 1 -0.028993646 -0.010925754 -0.008067025 + 129 1 -0.000021247 -0.000021647 0.000003099 + 130 1 -0.000080237 -0.000035058 0.000008677 + 131 6 -0.000001960 -0.000002832 -0.000007225 + 132 6 -0.000001247 0.000001354 -0.000001997 + 133 1 0.000004906 -0.000001904 0.000001876 + 134 1 -0.000000908 -0.000000236 0.000000398 + 135 6 -0.000001498 0.000000622 -0.000004150 + 136 6 0.000000749 0.000001693 0.000000550 + 137 1 -0.000000011 -0.000000452 -0.000000597 + 138 1 0.000001122 -0.000000337 -0.000001040 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028993646 RMS 0.002355389 + Leave Link 716 at Thu Oct 7 18:58:27 2021, MaxMem= 4294967296 cpu: 3.5 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022504378 RMS 0.001083870 + Search for a local minimum. + Step number 65 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .11256D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 + DE= -3.69D-07 DEPred=-1.89D-07 R= 1.95D+00 + Trust test= 1.95D+00 RLast= 7.14D-03 DXMaxT set to 2.86D-01 + ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 1 + ITU= 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 0 + ITU= 1 0 0 -1 0 + Eigenvalues --- 0.00178 0.00191 0.00249 0.00272 0.00273 + Eigenvalues --- 0.00318 0.00338 0.00366 0.00394 0.00450 + Eigenvalues --- 0.00503 0.00546 0.00597 0.00607 0.00665 + Eigenvalues --- 0.00689 0.00758 0.00882 0.00912 0.00938 + Eigenvalues --- 0.00994 0.01056 0.01218 0.01284 0.01343 + Eigenvalues --- 0.01415 0.01438 0.01509 0.01532 0.01599 + Eigenvalues --- 0.01621 0.01723 0.01760 0.01785 0.01794 + Eigenvalues --- 0.01799 0.01813 0.01849 0.01866 0.01868 + Eigenvalues --- 0.01900 0.01932 0.01959 0.01985 0.02001 + Eigenvalues --- 0.02002 0.02012 0.02026 0.02035 0.02049 + Eigenvalues --- 0.02072 0.02081 0.02105 0.02111 0.02122 + Eigenvalues --- 0.02125 0.02131 0.02136 0.02139 0.02150 + Eigenvalues --- 0.02153 0.02159 0.02164 0.02168 0.02171 + Eigenvalues --- 0.02177 0.02178 0.02186 0.02198 0.02242 + Eigenvalues --- 0.02253 0.02266 0.02279 0.02300 0.02429 + Eigenvalues --- 0.02656 0.02720 0.02866 0.02962 0.03014 + Eigenvalues --- 0.03125 0.03275 0.03535 0.03606 0.03679 + Eigenvalues --- 0.03729 0.03863 0.03986 0.04137 0.04249 + Eigenvalues --- 0.04284 0.04389 0.04587 0.04635 0.04726 + Eigenvalues --- 0.04781 0.04802 0.04861 0.04871 0.04921 + Eigenvalues --- 0.05043 0.05076 0.05112 0.05167 0.05228 + Eigenvalues --- 0.05302 0.05333 0.05345 0.05381 0.05405 + Eigenvalues --- 0.05416 0.05447 0.05472 0.05508 0.05542 + Eigenvalues --- 0.05573 0.05587 0.05615 0.05637 0.05685 + Eigenvalues --- 0.05728 0.05751 0.05783 0.05799 0.05815 + Eigenvalues --- 0.05888 0.05949 0.06077 0.06285 0.06314 + Eigenvalues --- 0.06474 0.06574 0.06697 0.06858 0.06895 + Eigenvalues --- 0.06998 0.07061 0.07137 0.07415 0.07545 + Eigenvalues --- 0.07596 0.07953 0.07959 0.07974 0.08195 + Eigenvalues --- 0.08320 0.08428 0.08500 0.08696 0.08853 + Eigenvalues --- 0.09350 0.09393 0.09736 0.09971 0.10417 + Eigenvalues --- 0.10896 0.11198 0.11247 0.11700 0.11832 + Eigenvalues --- 0.12008 0.12185 0.13413 0.13602 0.13748 + Eigenvalues --- 0.14483 0.14906 0.15437 0.15661 0.15764 + Eigenvalues --- 0.15858 0.15919 0.15957 0.15964 0.15980 + Eigenvalues --- 0.15983 0.15985 0.15988 0.15990 0.15994 + Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16002 + Eigenvalues --- 0.16003 0.16006 0.16007 0.16008 0.16013 + Eigenvalues --- 0.16018 0.16021 0.16032 0.16036 0.16057 + Eigenvalues --- 0.16061 0.16069 0.16082 0.16105 0.16136 + Eigenvalues --- 0.16440 0.16826 0.17035 0.18338 0.18709 + Eigenvalues --- 0.19002 0.19308 0.19974 0.20333 0.20535 + Eigenvalues --- 0.21119 0.21720 0.21915 0.21988 0.22000 + Eigenvalues --- 0.22012 0.22254 0.22315 0.22442 0.22677 + Eigenvalues --- 0.22727 0.22827 0.23237 0.23513 0.23553 + Eigenvalues --- 0.23751 0.23885 0.24040 0.24308 0.24385 + Eigenvalues --- 0.24641 0.24705 0.24749 0.24825 0.24924 + Eigenvalues --- 0.24947 0.25047 0.25228 0.25422 0.25550 + Eigenvalues --- 0.26017 0.26472 0.26695 0.27091 0.27443 + Eigenvalues --- 0.27793 0.28461 0.28551 0.28654 0.28737 + Eigenvalues --- 0.28831 0.28994 0.29127 0.29302 0.29377 + Eigenvalues --- 0.29456 0.29682 0.29987 0.30515 0.30950 + Eigenvalues --- 0.31143 0.31761 0.32742 0.32801 0.33162 + Eigenvalues --- 0.33521 0.33529 0.33599 0.33641 0.33702 + Eigenvalues --- 0.33775 0.33861 0.33876 0.33886 0.33897 + Eigenvalues --- 0.33909 0.33909 0.33926 0.33931 0.33944 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34011 0.34013 + Eigenvalues --- 0.34022 0.34042 0.34055 0.34094 0.34109 + Eigenvalues --- 0.34111 0.34127 0.34132 0.34152 0.34162 + Eigenvalues --- 0.34183 0.34207 0.34213 0.34252 0.34272 + Eigenvalues --- 0.34303 0.34331 0.34348 0.34359 0.34409 + Eigenvalues --- 0.34523 0.34565 0.34621 0.34646 0.34756 + Eigenvalues --- 0.34782 0.34882 0.34888 0.34899 0.34901 + Eigenvalues --- 0.34927 0.34968 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35014 0.35017 0.35045 0.35072 0.35098 + Eigenvalues --- 0.35118 0.35170 0.35283 0.35353 0.35466 + Eigenvalues --- 0.35527 0.35591 0.35649 0.35955 0.36166 + Eigenvalues --- 0.36491 0.36678 0.36740 0.36835 0.37245 + Eigenvalues --- 0.37655 0.38746 0.39119 0.39429 0.39741 + Eigenvalues --- 0.39873 0.40122 0.40284 0.40539 0.40833 + Eigenvalues --- 0.40931 0.41337 0.41834 0.41970 0.42021 + Eigenvalues --- 0.42236 0.42564 0.42732 0.42821 0.43065 + Eigenvalues --- 0.43273 0.44052 0.44440 0.44613 0.45173 + Eigenvalues --- 0.45917 0.46441 0.46935 0.47324 0.47670 + Eigenvalues --- 0.47847 0.47942 0.48231 0.48818 0.49033 + Eigenvalues --- 0.49103 0.49152 0.49720 0.50014 0.51755 + Eigenvalues --- 0.53679 0.54653 0.55286 0.56347 0.57967 + Eigenvalues --- 0.65475 0.76802 0.85206 0.95322 1.07876 + Eigenvalues --- 1.62173 2.56320 4.15362 6.16558 17.53768 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 + RFO step: Lambda=-1.41074946D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.69D-07 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2605451275D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 4.84D-08 Info= 0 Equed=N FErr= 1.69D-12 BErr= 4.08D-17 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 5.60D-08 Info= 0 Equed=N FErr= 1.89D-12 BErr= 7.70D-17 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 6.49D-08 Info= 0 Equed=N FErr= 1.60D-12 BErr= 6.53D-17 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 7.53D-08 Info= 0 Equed=N FErr= 1.38D-12 BErr= 8.15D-17 + DIIS inversion failure, remove point 7. + InvSVX: RCond= 8.80D-08 Info= 0 Equed=N FErr= 1.32D-12 BErr= 5.12D-17 + DIIS inversion failure, remove point 6. + InvSVX: RCond= 1.05D-07 Info= 0 Equed=N FErr= 1.03D-12 BErr= 2.19D-17 + RFO-DIIS uses 5 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.25343 0.93859 -1.79230 0.68966 -0.08938 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00059932 RMS(Int)= 0.00000049 + Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000048 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 + Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000026 + ITry= 1 IFail=0 DXMaxC= 3.13D-03 DCOld= 1.00D+10 DXMaxT= 2.86D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63166 0.00000 -0.00001 0.00001 0.00000 2.63167 + R2 2.64305 0.00005 0.00000 0.00000 0.00000 2.64306 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64096 -0.00006 0.00001 -0.00001 0.00000 2.64096 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64739 -0.00057 0.00000 0.00001 0.00001 2.64740 + R7 2.59171 -0.00083 -0.00002 -0.00001 -0.00003 2.59168 + R8 2.64319 0.00002 0.00000 0.00001 0.00000 2.64319 + R9 2.86259 0.00024 -0.00003 0.00001 -0.00002 2.86257 + R10 2.63185 0.00006 -0.00001 0.00000 -0.00001 2.63184 + R11 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 + R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 + R13 2.71674 -0.00038 0.00004 0.00000 0.00004 2.71678 + R14 2.07246 0.00000 0.00000 -0.00001 -0.00001 2.07244 + R15 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 + R16 2.87336 0.00040 -0.00004 0.00001 -0.00004 2.87332 + R17 5.43027 -0.00526 0.00023 -0.00026 -0.00002 5.43025 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01651 0.00421 0.00009 0.00003 0.00011 5.01662 + R20 3.96843 0.02250 0.00000 0.00000 0.00000 3.96843 + R21 2.56242 0.00003 -0.00001 0.00006 0.00006 2.56248 + R22 2.56759 -0.00004 -0.00004 -0.00004 -0.00008 2.56751 + R23 3.20903 0.00001 0.00006 -0.00001 0.00005 3.20908 + R24 1.91913 0.00000 0.00001 -0.00001 0.00000 1.91913 + R25 2.74117 0.00000 0.00001 0.00001 0.00002 2.74120 + R26 1.92340 0.00001 -0.00001 0.00001 0.00000 1.92340 + R27 2.76498 -0.00001 -0.00005 0.00000 -0.00004 2.76494 + R28 2.91103 0.00000 0.00000 0.00002 0.00002 2.91105 + R29 2.06067 0.00000 -0.00001 0.00000 -0.00001 2.06066 + R30 2.91924 -0.00002 0.00006 -0.00004 0.00002 2.91926 + R31 2.88366 0.00000 0.00000 -0.00001 0.00000 2.88366 + R32 2.08144 0.00000 0.00000 0.00000 0.00001 2.08145 + R33 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 + R34 2.88386 0.00000 -0.00001 0.00000 -0.00001 2.88385 + R35 2.07323 0.00000 0.00000 0.00000 -0.00001 2.07322 + R36 2.07201 0.00000 0.00000 0.00001 0.00001 2.07202 + R37 2.90988 0.00000 0.00000 0.00000 0.00000 2.90988 + R38 2.88653 0.00001 -0.00001 0.00001 0.00000 2.88652 + R39 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 + R43 2.05952 0.00001 0.00000 0.00000 0.00000 2.05952 + R44 2.89896 -0.00001 -0.00002 -0.00003 -0.00006 2.89891 + R45 2.94828 0.00002 -0.00002 0.00006 0.00004 2.94832 + R46 2.34798 0.00000 -0.00003 0.00000 -0.00003 2.34794 + R47 2.53977 -0.00002 0.00007 -0.00003 0.00004 2.53981 + R48 2.90299 -0.00001 0.00001 -0.00002 -0.00001 2.90299 + R49 2.90029 -0.00001 0.00000 -0.00003 -0.00002 2.90026 + R50 2.90433 0.00000 0.00001 0.00000 0.00002 2.90435 + R51 2.07389 0.00000 -0.00001 0.00000 0.00000 2.07388 + R52 2.07386 0.00000 0.00000 0.00000 0.00000 2.07386 + R53 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 + R54 2.07410 -0.00001 0.00001 -0.00002 -0.00002 2.07409 + R55 2.06734 -0.00001 0.00000 0.00000 0.00000 2.06735 + R56 2.07458 0.00000 0.00000 0.00001 0.00000 2.07458 + R57 2.07440 0.00000 0.00000 0.00000 0.00000 2.07439 + R58 2.07150 0.00000 0.00000 0.00000 0.00000 2.07150 + R59 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 + R60 3.53244 0.00007 0.00132 0.00080 0.00212 3.53456 + R61 2.93524 0.00000 0.00002 -0.00001 0.00001 2.93525 + R62 2.82471 0.00000 0.00002 -0.00002 0.00000 2.82471 + R63 2.89652 0.00001 -0.00002 0.00002 0.00000 2.89651 + R64 2.89390 -0.00001 -0.00003 0.00000 -0.00003 2.89387 + R65 2.88548 -0.00001 -0.00001 0.00000 -0.00001 2.88546 + R66 2.07424 0.00000 0.00001 -0.00001 0.00001 2.07425 + R67 2.06725 0.00000 -0.00001 0.00001 0.00000 2.06725 + R68 2.79377 -0.00001 -0.00002 0.00000 -0.00002 2.79375 + R69 2.88363 0.00000 0.00000 0.00000 0.00001 2.88364 + R70 2.07602 0.00000 0.00001 -0.00001 0.00000 2.07602 + R71 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 + R72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 + R73 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 + R74 2.06366 0.00000 0.00001 0.00000 0.00001 2.06366 + R75 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 + R76 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 + R77 2.60544 0.00001 0.00001 0.00000 0.00001 2.60545 + R78 2.69075 0.00000 -0.00001 0.00001 0.00000 2.69075 + R79 2.68072 0.00000 0.00000 -0.00001 -0.00001 2.68072 + R80 2.05371 0.00000 0.00000 0.00000 0.00000 2.05372 + R81 2.59582 0.00000 0.00000 0.00001 0.00000 2.59582 + R82 2.05349 0.00001 0.00000 0.00000 0.00000 2.05349 + R83 2.70138 0.00000 0.00000 0.00000 0.00000 2.70137 + R84 2.68570 0.00000 0.00000 0.00000 0.00000 2.68570 + R85 2.68239 0.00000 -0.00001 0.00001 0.00000 2.68239 + R86 2.05850 0.00000 -0.00001 0.00001 0.00000 2.05850 + R87 2.68099 0.00000 0.00000 0.00000 0.00000 2.68099 + R88 2.61369 -0.00002 0.00001 -0.00001 0.00000 2.61369 + R89 2.65015 -0.00001 -0.00002 0.00000 -0.00002 2.65013 + R90 2.78067 0.00000 -0.00002 0.00003 0.00001 2.78068 + R91 2.63764 0.00002 0.00003 0.00001 0.00004 2.63768 + R92 2.78735 0.00002 -0.00006 0.00004 -0.00002 2.78733 + R93 2.59518 0.00000 0.00000 0.00000 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change in Energy=-1.709650D-07 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 18:58:54 2021, MaxMem= 4294967296 cpu: 384.5 elap: 26.4 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 5.95D-04 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.129341 -5.518276 -2.070635 + 2 6 0 -3.425798 -4.461527 -2.927827 + 3 6 0 -2.777520 -3.234945 -2.759494 + 4 6 0 -1.821843 -3.055140 -1.751031 + 5 6 0 -1.557354 -4.121042 -0.884826 + 6 6 0 -2.205134 -5.344719 -1.035296 + 7 1 0 -3.635161 -6.473516 -2.200006 + 8 1 0 -4.163130 -4.559630 -3.721734 + 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0 -3.443815 0.525913 2.439150 + 63 6 0 -4.367982 -1.783474 2.241152 + 64 1 0 -4.087791 -2.000946 1.208311 + 65 1 0 -4.472301 -2.725013 2.792129 + 66 1 0 -5.344252 -1.284579 2.248409 + 67 6 0 -1.898104 -1.377485 2.784348 + 68 6 0 -1.622205 -2.717550 2.613929 + 69 6 0 -0.808870 -0.467313 2.896596 + 70 6 0 -0.290555 -3.205193 2.578378 + 71 1 0 -2.426245 -3.439394 2.497510 + 72 6 0 0.492157 -0.908028 2.892655 + 73 1 0 -0.997512 0.600442 2.968309 + 74 6 0 0.792536 -2.287766 2.747869 + 75 1 0 1.307679 -0.191578 2.983327 + 76 7 0 2.791104 2.676199 0.541314 + 77 6 0 3.256569 1.375160 0.601459 + 78 6 0 2.969037 3.291954 1.788662 + 79 6 0 3.718311 1.153894 1.899955 + 80 6 0 3.516096 2.357956 2.633852 + 81 1 0 3.783078 2.519991 3.671290 + 82 6 0 2.625553 4.706059 2.124780 + 83 1 0 3.004795 4.916809 3.130410 + 84 1 0 3.080052 5.434573 1.443181 + 85 1 0 1.541837 4.870406 2.135155 + 86 6 0 4.427732 -0.009239 2.435489 + 87 8 0 4.860404 -0.848357 1.469950 + 88 6 0 5.580052 -2.034856 1.866339 + 89 1 0 6.597034 -1.740748 2.156816 + 90 1 0 5.099458 -2.474024 2.747195 + 91 6 0 5.572206 -2.970207 0.678527 + 92 1 0 6.130237 -3.883850 0.918609 + 93 1 0 4.546585 -3.243856 0.406800 + 94 1 0 6.038231 -2.495738 -0.193490 + 95 8 0 4.636905 -0.202203 3.623193 + 96 6 0 3.222265 0.395834 -0.500968 + 97 6 0 2.522825 -0.780382 -0.314368 + 98 6 0 4.008983 0.550823 -1.676394 + 99 6 0 2.610981 -1.847347 -1.237431 + 100 1 0 1.901577 -0.910341 0.564353 + 101 6 0 4.084682 -0.453931 -2.612108 + 102 1 0 4.583331 1.463362 -1.819479 + 103 6 0 1.947993 -3.082924 -1.010122 + 104 6 0 3.398764 -1.683694 -2.420588 + 105 1 0 4.693758 -0.323453 -3.505547 + 106 6 0 2.039326 -4.104327 -1.926398 + 107 1 0 1.364136 -3.195719 -0.102007 + 108 6 0 3.465993 -2.754769 -3.351035 + 109 6 0 2.798344 -3.935704 -3.111335 + 110 1 0 1.518180 -5.042816 -1.747520 + 111 1 0 4.058114 -2.629562 -4.256785 + 112 1 0 2.856992 -4.749415 -3.832245 + 113 6 0 2.428827 3.341744 -0.720048 + 114 1 0 2.339299 2.537780 -1.458253 + 115 16 0 -0.929569 3.830389 1.841217 + 116 6 0 -1.000286 -1.784957 -1.671522 + 117 1 0 -0.051508 -1.999678 -2.178177 + 118 8 0 -0.631235 -1.442826 -0.356743 + 119 6 0 -1.704757 -0.556041 -2.415487 + 120 1 0 -1.845425 0.177907 -1.622178 + 121 6 0 -0.755576 0.017814 -3.438602 + 122 6 0 -0.718426 -0.628139 -4.793259 + 123 1 0 -0.056745 -0.081051 -5.471964 + 124 1 0 -0.304982 -1.639247 -4.655953 + 125 1 0 -1.709098 -0.732964 -5.241721 + 126 6 0 0.585946 0.500760 -2.928900 + 127 1 0 1.422824 -0.076652 -3.330803 + 128 1 0 0.541702 1.523145 -3.320310 + 129 1 0 0.638257 0.507013 -1.837870 + 130 1 0 -1.433161 -1.128619 0.111458 + 131 6 0 2.121949 -2.783174 2.747070 + 132 6 0 2.374897 -4.120964 2.548044 + 133 1 0 2.935494 -2.084607 2.915148 + 134 1 0 3.398999 -4.488690 2.540975 + 135 6 0 0.002474 -4.581288 2.377547 + 136 6 0 1.305030 -5.027483 2.352198 + 137 1 0 -0.822131 -5.280330 2.242886 + 138 1 0 1.516576 -6.082815 2.189897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374256 0.0355142 0.0301318 + Leave Link 202 at Thu Oct 7 18:58:54 2021, MaxMem= 4294967296 cpu: 4.8 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.5137753807 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034470577 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.1103283230 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7249 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.22D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.73% + GePol: Cavity surface area = 895.746 Ang**2 + GePol: Cavity volume = 1287.619 Ang**3 + Leave Link 301 at Thu Oct 7 18:58:55 2021, MaxMem= 4294967296 cpu: 6.4 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 18:59:18 2021, MaxMem= 4294967296 cpu: 347.9 elap: 23.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 18:59:21 2021, MaxMem= 4294967296 cpu: 27.9 elap: 2.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000041 0.000029 -0.000204 Ang= 0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 18:59:27 2021, MaxMem= 4294967296 cpu: 97.9 elap: 6.8 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157644003. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.58D-14 for 3942. + Iteration 1 A*A^-1 deviation from orthogonality is 5.29D-15 for 3953 2700. + Iteration 1 A^-1*A deviation from unit magnitude is 1.58D-14 for 3942. + Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 7246 160. + E= -3705.21568402631 + DIIS: error= 2.17D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21568402631 IErMin= 1 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.44D-04 OVMax= 1.79D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.00D-06 CP: 1.00D+00 + E= -3705.21568692570 Delta-E= -0.000002899389 Rises=F Damp=F + DIIS: error= 3.31D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568692570 IErMin= 2 ErrMin= 3.31D-06 + ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.656D-01 0.107D+01 + Coeff: -0.656D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=3.64D-05 DE=-2.90D-06 OVMax= 4.22D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.01D-07 CP: 1.00D+00 1.06D+00 + E= -3705.21568693933 Delta-E= -0.000000013632 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568693933 IErMin= 2 ErrMin= 3.31D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.449D-01 0.644D+00 0.401D+00 + Coeff: -0.449D-01 0.644D+00 0.401D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.64D-07 MaxDP=3.38D-05 DE=-1.36D-08 OVMax= 4.33D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.08D-07 CP: 1.00D+00 1.07D+00 5.97D-01 + E= -3705.21568696146 Delta-E= -0.000000022123 Rises=F Damp=F + DIIS: error= 1.06D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568696146 IErMin= 4 ErrMin= 1.06D-06 + ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-01 0.165D+00 0.218D+00 0.629D+00 + Coeff: -0.128D-01 0.165D+00 0.218D+00 0.629D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.70D-08 MaxDP=1.07D-05 DE=-2.21D-08 OVMax= 1.57D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.10D-08 CP: 1.00D+00 1.07D+00 6.37D-01 8.23D-01 + E= -3705.21568696255 Delta-E= -0.000000001095 Rises=F Damp=F + DIIS: error= 4.13D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568696255 IErMin= 5 ErrMin= 4.13D-07 + ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-10 BMatP= 1.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-02 0.114D-01 0.819D-01 0.404D+00 0.505D+00 + Coeff: -0.163D-02 0.114D-01 0.819D-01 0.404D+00 0.505D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.20D-08 MaxDP=3.97D-06 DE=-1.10D-09 OVMax= 6.06D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.26D-08 CP: 1.00D+00 1.07D+00 6.56D-01 8.73D-01 6.04D-01 + E= -3705.21568696171 Delta-E= 0.000000000844 Rises=F Damp=F + DIIS: error= 7.07D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -3705.21568696255 IErMin= 6 ErrMin= 7.07D-08 + ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 4.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.430D-03-0.115D-01 0.215D-01 0.147D+00 0.266D+00 0.576D+00 + Coeff: 0.430D-03-0.115D-01 0.215D-01 0.147D+00 0.266D+00 0.576D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=6.79D-09 MaxDP=6.74D-07 DE= 8.44D-10 OVMax= 1.73D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568696 A.U. after 6 cycles + NFock= 6 Conv=0.68D-08 -V/T= 2.0042 + KE= 3.689844000350D+03 PE=-3.518947350365D+04 EE= 1.453030348801D+04 + Leave Link 502 at Thu Oct 7 19:08:48 2021, MaxMem= 4294967296 cpu: 8741.9 elap: 560.1 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Thu Oct 7 19:09:09 2021, MaxMem= 4294967296 cpu: 336.0 elap: 21.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:09:10 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:12:11 2021, MaxMem= 4294967296 cpu: 2871.1 elap: 181.0 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54337352D+00 2.31791138D-02-1.49324081D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000451 0.000000825 -0.000002536 + 2 6 0.000000117 0.000004534 0.000000630 + 3 6 0.000005451 0.000005159 0.000005773 + 4 6 0.000010341 0.000000182 0.000004302 + 5 6 -0.000006041 0.000003999 -0.000004380 + 6 6 0.000002588 -0.000003953 -0.000004236 + 7 1 0.000001411 0.000000153 -0.000000526 + 8 1 0.000001560 -0.000001251 -0.000001133 + 9 1 -0.000003773 -0.000001564 -0.000001122 + 10 1 0.000000422 0.000000213 -0.000003425 + 11 8 0.000000211 0.000003415 -0.000009757 + 12 6 0.000002429 -0.000015011 -0.000006482 + 13 1 -0.000011263 -0.000002664 -0.000006522 + 14 1 -0.000001504 -0.000002950 0.000001631 + 15 17 0.025850468 -0.003985613 0.005912244 + 16 6 -0.000031022 -0.000021769 -0.000024123 + 17 7 0.000005320 0.000042622 0.000012791 + 18 1 0.000002524 -0.000017798 -0.000004190 + 19 7 0.000019278 0.000004937 -0.000007861 + 20 1 0.000001552 -0.000002298 0.000004667 + 21 6 -0.000016231 -0.000014420 -0.000000537 + 22 6 0.000000945 0.000006518 0.000006399 + 23 1 0.000000588 0.000002921 -0.000000924 + 24 6 -0.000003600 0.000001365 0.000003546 + 25 6 0.000003224 -0.000001083 0.000000985 + 26 1 -0.000001755 -0.000005520 0.000000924 + 27 1 -0.000000193 -0.000001158 -0.000001175 + 28 6 -0.000001766 -0.000002801 0.000001879 + 29 1 -0.000000552 -0.000002343 0.000000858 + 30 1 -0.000002726 -0.000002545 0.000008230 + 31 1 0.000000108 -0.000000709 -0.000000170 + 32 1 -0.000001312 -0.000000526 0.000000908 + 33 1 -0.000000264 -0.000000949 0.000001010 + 34 1 0.000000256 0.000000407 0.000001134 + 35 6 -0.000018226 -0.000010397 -0.000009750 + 36 1 0.000010646 0.000006064 -0.000002743 + 37 6 0.000022156 0.000024462 0.000005040 + 38 6 0.000006075 -0.000000080 0.000004808 + 39 6 -0.000008752 -0.000003260 0.000005755 + 40 1 -0.000001139 -0.000003163 -0.000003314 + 41 1 -0.000002394 0.000000413 -0.000003956 + 42 1 0.000000388 -0.000000439 -0.000002149 + 43 6 -0.000001299 0.000001610 0.000001068 + 44 1 0.000008608 -0.000001013 -0.000003041 + 45 1 0.000002444 0.000007919 -0.000000797 + 46 1 0.000001582 0.000003489 0.000001276 + 47 6 -0.000003762 0.000003233 0.000003097 + 48 1 -0.000000124 0.000000952 -0.000001960 + 49 1 0.000003034 -0.000000222 -0.000001523 + 50 1 0.000000232 -0.000000370 -0.000002646 + 51 8 0.000043305 -0.000001503 -0.000039137 + 52 6 -0.000006567 0.000007752 0.000003286 + 53 6 0.000016415 0.000009903 0.000001017 + 54 6 0.000007404 0.000003329 0.000000267 + 55 6 -0.000006706 0.000000469 0.000003455 + 56 1 -0.000001779 0.000002051 0.000001318 + 57 1 -0.000006515 -0.000002007 0.000002477 + 58 1 -0.000004851 -0.000001315 -0.000003021 + 59 1 -0.000004373 0.000001830 -0.000000888 + 60 1 0.000001068 0.000001128 -0.000002555 + 61 1 -0.000000468 0.000001399 -0.000000873 + 62 7 -0.000033718 -0.000016235 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0.000002905 0.000001551 + 130 1 -0.000055080 -0.000021725 0.000014707 + 131 6 -0.000000874 -0.000000376 -0.000001896 + 132 6 0.000000310 0.000002025 0.000000325 + 133 1 0.000004795 -0.000002584 0.000000184 + 134 1 -0.000000943 -0.000000529 0.000001091 + 135 6 0.000000071 0.000002238 -0.000000573 + 136 6 -0.000001189 -0.000000015 0.000000478 + 137 1 0.000000769 0.000000301 -0.000000155 + 138 1 0.000000758 -0.000000164 -0.000001025 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028972994 RMS 0.002355037 + Leave Link 716 at Thu Oct 7 19:12:11 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022496863 RMS 0.001083313 + Search for a local minimum. + Step number 66 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .89574D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 + DE= 8.45D-08 DEPred=-1.71D-07 R=-4.94D-01 + Trust test=-4.94D-01 RLast= 6.33D-03 DXMaxT set to 1.43D-01 + ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 -1 + ITU= 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 1 + ITU= 0 1 0 0 -1 0 + Eigenvalues --- 0.00177 0.00201 0.00248 0.00270 0.00272 + Eigenvalues --- 0.00308 0.00335 0.00347 0.00409 0.00450 + Eigenvalues --- 0.00500 0.00535 0.00596 0.00602 0.00663 + Eigenvalues --- 0.00689 0.00756 0.00883 0.00925 0.00932 + Eigenvalues --- 0.00977 0.01062 0.01198 0.01258 0.01349 + Eigenvalues --- 0.01417 0.01435 0.01511 0.01517 0.01592 + Eigenvalues --- 0.01630 0.01720 0.01759 0.01785 0.01794 + Eigenvalues --- 0.01800 0.01818 0.01848 0.01866 0.01875 + Eigenvalues --- 0.01898 0.01916 0.01960 0.01986 0.02002 + Eigenvalues --- 0.02002 0.02011 0.02024 0.02033 0.02050 + Eigenvalues --- 0.02070 0.02080 0.02106 0.02114 0.02118 + Eigenvalues --- 0.02124 0.02127 0.02135 0.02139 0.02149 + Eigenvalues --- 0.02153 0.02160 0.02164 0.02168 0.02171 + Eigenvalues --- 0.02176 0.02179 0.02191 0.02196 0.02241 + Eigenvalues --- 0.02252 0.02261 0.02278 0.02311 0.02421 + Eigenvalues --- 0.02658 0.02719 0.02807 0.02977 0.03033 + Eigenvalues --- 0.03136 0.03293 0.03353 0.03609 0.03660 + Eigenvalues --- 0.03723 0.03922 0.03976 0.04144 0.04249 + Eigenvalues --- 0.04306 0.04365 0.04593 0.04672 0.04720 + Eigenvalues --- 0.04783 0.04818 0.04860 0.04879 0.04931 + Eigenvalues --- 0.05035 0.05071 0.05122 0.05160 0.05224 + Eigenvalues --- 0.05284 0.05324 0.05351 0.05375 0.05405 + Eigenvalues --- 0.05418 0.05446 0.05476 0.05519 0.05542 + Eigenvalues --- 0.05573 0.05601 0.05619 0.05646 0.05687 + Eigenvalues --- 0.05740 0.05752 0.05787 0.05799 0.05821 + Eigenvalues --- 0.05884 0.05945 0.06066 0.06222 0.06306 + Eigenvalues --- 0.06472 0.06581 0.06626 0.06864 0.06908 + Eigenvalues --- 0.06988 0.07064 0.07144 0.07419 0.07586 + Eigenvalues --- 0.07610 0.07953 0.07959 0.07986 0.08220 + Eigenvalues --- 0.08329 0.08433 0.08501 0.08679 0.08856 + Eigenvalues --- 0.09339 0.09443 0.09747 0.09887 0.10463 + Eigenvalues --- 0.10879 0.11084 0.11243 0.11700 0.11857 + Eigenvalues --- 0.12011 0.12178 0.13416 0.13603 0.13751 + Eigenvalues --- 0.14479 0.14944 0.15382 0.15632 0.15747 + Eigenvalues --- 0.15865 0.15920 0.15955 0.15964 0.15980 + Eigenvalues --- 0.15984 0.15985 0.15988 0.15990 0.15994 + Eigenvalues --- 0.15996 0.15996 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16005 0.16008 0.16010 0.16012 + Eigenvalues --- 0.16020 0.16021 0.16029 0.16039 0.16056 + Eigenvalues --- 0.16061 0.16072 0.16082 0.16102 0.16184 + Eigenvalues --- 0.16437 0.16798 0.17103 0.18342 0.18659 + Eigenvalues --- 0.19005 0.19846 0.19983 0.20454 0.20557 + Eigenvalues --- 0.21080 0.21749 0.21924 0.21991 0.22006 + Eigenvalues --- 0.22013 0.22272 0.22309 0.22512 0.22679 + Eigenvalues --- 0.22728 0.22891 0.23186 0.23525 0.23543 + Eigenvalues --- 0.23720 0.23836 0.23993 0.24308 0.24375 + Eigenvalues --- 0.24660 0.24691 0.24740 0.24810 0.24919 + Eigenvalues --- 0.24946 0.25049 0.25234 0.25421 0.25544 + Eigenvalues --- 0.25964 0.26505 0.26607 0.27108 0.27426 + Eigenvalues --- 0.27769 0.28501 0.28545 0.28668 0.28756 + Eigenvalues --- 0.28858 0.29028 0.29098 0.29294 0.29387 + Eigenvalues --- 0.29449 0.29671 0.30003 0.30377 0.30756 + Eigenvalues --- 0.31138 0.31771 0.32672 0.32830 0.33162 + Eigenvalues --- 0.33521 0.33529 0.33597 0.33645 0.33701 + Eigenvalues --- 0.33779 0.33861 0.33876 0.33886 0.33897 + Eigenvalues --- 0.33908 0.33909 0.33926 0.33931 0.33945 + Eigenvalues --- 0.33949 0.33957 0.34008 0.34011 0.34016 + Eigenvalues --- 0.34022 0.34042 0.34055 0.34095 0.34101 + Eigenvalues --- 0.34110 0.34126 0.34133 0.34151 0.34164 + Eigenvalues --- 0.34182 0.34207 0.34212 0.34253 0.34280 + Eigenvalues --- 0.34303 0.34340 0.34353 0.34376 0.34408 + Eigenvalues --- 0.34522 0.34552 0.34588 0.34627 0.34733 + Eigenvalues --- 0.34806 0.34868 0.34888 0.34897 0.34900 + Eigenvalues --- 0.34927 0.34969 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35014 0.35016 0.35044 0.35065 0.35094 + Eigenvalues --- 0.35118 0.35168 0.35223 0.35320 0.35484 + Eigenvalues --- 0.35535 0.35590 0.35604 0.35884 0.36175 + Eigenvalues --- 0.36435 0.36679 0.36770 0.36823 0.37224 + Eigenvalues --- 0.37637 0.38727 0.39126 0.39430 0.39713 + Eigenvalues --- 0.39879 0.40130 0.40295 0.40569 0.40815 + Eigenvalues --- 0.40917 0.41332 0.41828 0.41919 0.42016 + Eigenvalues --- 0.42209 0.42555 0.42740 0.42820 0.43008 + Eigenvalues --- 0.43255 0.43949 0.44465 0.44560 0.45000 + Eigenvalues --- 0.45944 0.46449 0.46865 0.47092 0.47660 + Eigenvalues --- 0.47847 0.47933 0.48238 0.48717 0.49025 + Eigenvalues --- 0.49092 0.49152 0.49666 0.50071 0.51630 + Eigenvalues --- 0.53716 0.54589 0.55055 0.56524 0.58003 + Eigenvalues --- 0.62793 0.75697 0.87832 0.95327 1.06287 + Eigenvalues --- 1.62831 2.59268 4.08550 6.13973 17.60793 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 + RFO step: Lambda=-1.23464655D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= 8.45D-08 SmlDif= 1.00D-05 + NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1698890844D-03 NUsed=10 OKEnD=F EnDIS=F + InvSVX: RCond= 1.33D-08 Info= 0 Equed=N FErr= 1.40D-11 BErr= 3.85D-17 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 3.26D-08 Info= 0 Equed=N FErr= 4.90D-12 BErr= 4.25D-17 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 4.56D-08 Info= 0 Equed=N FErr= 3.23D-12 BErr= 8.80D-17 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 5.47D-08 Info= 0 Equed=N FErr= 2.65D-12 BErr= 9.41D-17 + DIIS inversion failure, remove point 7. + InvSVX: RCond= 1.01D-07 Info= 0 Equed=N FErr= 1.57D-12 BErr= 4.37D-17 + RFO-DIIS uses 6 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.26234 -0.10661 0.27119 -1.25739 1.10269 + RFO-DIIS coefs: -0.27222 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00046026 RMS(Int)= 0.00000047 + Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000046 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 + Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 + ITry= 1 IFail=0 DXMaxC= 2.63D-03 DCOld= 1.00D+10 DXMaxT= 1.43D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 -0.00001 0.00001 0.00000 0.00001 2.63167 + R2 2.64306 0.00005 0.00000 0.00000 0.00000 2.64306 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64096 -0.00006 0.00000 0.00000 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-2.84053 -0.00006 -0.00009 0.00008 -0.00001 -2.84054 + D381 0.95483 0.00186 -0.00012 0.00008 -0.00004 0.95479 + D382 1.04169 0.00149 0.00010 -0.00012 -0.00003 1.04166 + D383 3.09523 0.00149 0.00019 -0.00010 0.00009 3.09532 + D384 -1.12380 0.00149 0.00013 -0.00012 0.00002 -1.12378 + D385 3.06267 0.00013 0.00012 -0.00020 -0.00009 3.06259 + D386 -1.16696 0.00013 0.00021 -0.00018 0.00003 -1.16693 + D387 0.89719 0.00013 0.00016 -0.00020 -0.00004 0.89715 + D388 -0.72000 -0.00162 0.00013 -0.00018 -0.00005 -0.72005 + D389 1.33354 -0.00162 0.00021 -0.00015 0.00007 1.33361 + D390 -2.88548 -0.00162 0.00016 -0.00017 0.00000 -2.88549 + D391 2.01782 -0.00122 0.00006 0.00025 0.00031 2.01814 + D392 -2.18299 -0.00249 -0.00003 0.00023 0.00021 -2.18278 + D393 -0.15113 -0.00113 0.00014 0.00024 0.00038 -0.15075 + D394 -0.48842 0.00008 0.00005 0.00024 0.00029 -0.48813 + D395 1.59395 -0.00120 -0.00004 0.00023 0.00019 1.59414 + D396 -2.65737 0.00017 0.00012 0.00024 0.00036 -2.65701 + D397 3.13250 0.00000 0.00000 0.00001 0.00001 3.13251 + D398 -0.00987 0.00000 0.00000 0.00002 0.00001 -0.00986 + D399 -0.01792 0.00000 0.00004 0.00000 0.00004 -0.01789 + D400 3.12289 0.00000 0.00003 0.00001 0.00004 3.12293 + D401 -0.01562 0.00000 0.00001 -0.00001 0.00000 -0.01562 + D402 3.13545 0.00000 0.00001 0.00000 0.00001 3.13547 + D403 3.12520 0.00000 0.00001 -0.00001 0.00000 3.12520 + D404 -0.00691 0.00000 0.00001 0.00000 0.00001 -0.00690 + D405 0.01775 0.00000 -0.00001 -0.00001 -0.00002 0.01773 + D406 -3.13336 0.00000 -0.00001 -0.00002 -0.00003 -3.13339 + D407 -3.12446 0.00000 -0.00002 0.00000 -0.00002 -3.12447 + D408 0.00762 0.00000 -0.00002 -0.00001 -0.00003 0.00759 + Item Value Threshold Converged? + Maximum Force 0.000066 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.002628 0.001800 NO + RMS Displacement 0.000460 0.001200 YES + Predicted change in Energy=-1.046112D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 19:12:35 2021, MaxMem= 4294967296 cpu: 357.9 elap: 24.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 1.31D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.124020 -5.521019 -2.070777 + 2 6 0 -3.421606 -4.464406 -2.927754 + 3 6 0 -2.774412 -3.237261 -2.759352 + 4 6 0 -1.818651 -3.056779 -1.751091 + 5 6 0 -1.553035 -4.122571 -0.885088 + 6 6 0 -2.199770 -5.346796 -1.035587 + 7 1 0 -3.629009 -6.476692 -2.200198 + 8 1 0 -4.159021 -4.563062 -3.721515 + 9 1 0 -0.829648 -3.972817 -0.089856 + 10 1 0 -1.979864 -6.165277 -0.352631 + 11 8 0 -3.111010 -2.204075 -3.596056 + 12 6 0 -3.085782 -0.932261 -2.926183 + 13 1 0 -3.772783 -0.977640 -2.072551 + 14 1 0 -3.461972 -0.202744 -3.647896 + 15 17 0 -1.462686 1.966796 -3.767091 + 16 6 0 -1.065103 3.134139 0.297517 + 17 7 0 -2.209692 2.563113 -0.152683 + 18 1 0 -2.209228 2.187904 -1.096394 + 19 7 0 -0.041370 3.090182 -0.594645 + 20 1 0 -0.280621 2.674891 -1.492568 + 21 6 0 1.054958 4.055037 -0.683565 + 22 6 0 0.824436 4.901685 -1.949708 + 23 1 0 0.986016 4.694530 0.197003 + 24 6 0 3.577759 4.266970 -1.157193 + 25 6 0 1.985481 5.832712 -2.286938 + 26 1 0 0.659530 4.222133 -2.800721 + 27 1 0 -0.110341 5.460870 -1.814494 + 28 6 0 3.274089 5.027854 -2.444709 + 29 1 0 4.482710 3.655482 -1.261018 + 30 1 0 3.787883 4.989410 -0.359599 + 31 1 0 1.755623 6.389441 -3.204695 + 32 1 0 2.112380 6.579459 -1.487864 + 33 1 0 4.118866 5.683347 -2.693083 + 34 1 0 3.165499 4.321130 -3.282541 + 35 6 0 -3.364348 2.265910 0.673525 + 36 1 0 -3.298154 2.941039 1.526521 + 37 6 0 -3.247692 0.809379 1.140531 + 38 6 0 -4.699518 2.585663 -0.067623 + 39 6 0 -5.870347 2.296402 0.883876 + 40 1 0 -5.909666 1.238597 1.173546 + 41 1 0 -5.802358 2.902101 1.796504 + 42 1 0 -6.819918 2.541335 0.391659 + 43 6 0 -4.872629 1.756075 -1.347183 + 44 1 0 -4.062192 1.927764 -2.067141 + 45 1 0 -4.913689 0.685033 -1.128102 + 46 1 0 -5.808079 2.041991 -1.845577 + 47 6 0 -4.687589 4.081877 -0.418812 + 48 1 0 -4.561393 4.698770 0.480362 + 49 1 0 -3.871536 4.323106 -1.109817 + 50 1 0 -5.634217 4.363473 -0.897779 + 51 8 0 -2.959213 -0.067850 0.309282 + 52 6 0 -3.338966 -0.884178 2.931735 + 53 6 0 -3.655317 1.497271 3.530623 + 54 6 0 -3.695852 -0.717714 4.434265 + 55 6 0 -3.290720 0.710475 4.787403 + 56 1 0 -4.706442 1.812654 3.552869 + 57 1 0 -3.022917 2.378081 3.385850 + 58 1 0 -4.780845 -0.840119 4.555441 + 59 1 0 -3.200408 -1.480539 5.042440 + 60 1 0 -3.810147 1.094051 5.672021 + 61 1 0 -2.213699 0.775637 4.979872 + 62 7 0 -3.444665 0.523002 2.438816 + 63 6 0 -4.366776 -1.787171 2.240632 + 64 1 0 -4.086333 -2.004278 1.207779 + 65 1 0 -4.470263 -2.728867 2.791494 + 66 1 0 -5.343503 -1.289171 2.247895 + 67 6 0 -1.897289 -1.378967 2.784081 + 68 6 0 -1.620047 -2.718772 2.613796 + 69 6 0 -0.808971 -0.467692 2.896294 + 70 6 0 -0.287916 -3.205096 2.578449 + 71 1 0 -2.423352 -3.441427 2.497347 + 72 6 0 0.492495 -0.907117 2.892529 + 73 1 0 -0.998697 0.599887 2.967832 + 74 6 0 0.794249 -2.286585 2.747971 + 75 1 0 1.307291 -0.189833 2.983153 + 76 7 0 2.788586 2.678508 0.541485 + 77 6 0 3.255462 1.377985 0.601686 + 78 6 0 2.965802 3.294512 1.788815 + 79 6 0 3.717425 1.157278 1.900206 + 80 6 0 3.513903 2.361159 2.634040 + 81 1 0 3.780614 2.523504 3.671499 + 82 6 0 2.620773 4.708265 2.124834 + 83 1 0 2.999949 4.919586 3.130369 + 84 1 0 3.074328 5.437198 1.443062 + 85 1 0 1.536873 4.871396 2.135335 + 86 6 0 4.428034 -0.005088 2.435810 + 87 8 0 4.861205 -0.844039 1.470347 + 88 6 0 5.582037 -2.029795 1.866820 + 89 1 0 6.598792 -1.734677 2.157065 + 90 1 0 5.102015 -2.469262 2.747839 + 91 6 0 5.574822 -2.965365 0.679174 + 92 1 0 6.133714 -3.878464 0.919315 + 93 1 0 4.549392 -3.239985 0.407703 + 94 1 0 6.040237 -2.490630 -0.193022 + 95 8 0 4.637560 -0.197659 3.623516 + 96 6 0 3.222194 0.398582 -0.500726 + 97 6 0 2.523700 -0.778210 -0.314233 + 98 6 0 4.008991 0.554232 -1.676010 + 99 6 0 2.612944 -1.845117 -1.237273 + 100 1 0 1.902352 -0.908669 0.564341 + 101 6 0 4.085704 -0.450465 -2.611703 + 102 1 0 4.582574 1.467263 -1.819005 + 103 6 0 1.951025 -3.081284 -1.010037 + 104 6 0 3.400815 -1.680812 -2.420273 + 105 1 0 4.694801 -0.319473 -3.505052 + 106 6 0 2.043494 -4.102660 -1.926226 + 107 1 0 1.367080 -3.194531 -0.102039 + 108 6 0 3.469217 -2.751881 -3.350648 + 109 6 0 2.802612 -3.933416 -3.111011 + 110 1 0 1.523202 -5.041630 -1.747383 + 111 1 0 4.061393 -2.626175 -4.256292 + 112 1 0 2.862187 -4.747133 -3.831838 + 113 6 0 2.425671 3.343564 -0.719970 + 114 1 0 2.336904 2.539404 -1.458049 + 115 16 0 -0.933303 3.829548 1.841158 + 116 6 0 -0.998159 -1.785902 -1.671506 + 117 1 0 -0.049162 -1.999785 -2.178110 + 118 8 0 -0.629422 -1.443705 -0.356627 + 119 6 0 -1.703568 -0.557482 -2.415403 + 120 1 0 -1.844602 0.176395 -1.622101 + 121 6 0 -0.755130 0.017041 -3.438744 + 122 6 0 -0.717834 -0.628985 -4.793376 + 123 1 0 -0.056837 -0.081408 -5.472344 + 124 1 0 -0.303600 -1.639765 -4.656100 + 125 1 0 -1.708577 -0.734625 -5.241509 + 126 6 0 0.586116 0.501115 -2.929433 + 127 1 0 1.423377 -0.075482 -3.331770 + 128 1 0 0.540871 1.523499 -3.320711 + 129 1 0 0.638932 0.507181 -1.838427 + 130 1 0 -1.431560 -1.130205 0.111596 + 131 6 0 2.124145 -2.780696 2.747430 + 132 6 0 2.378434 -4.118263 2.548625 + 133 1 0 2.936974 -2.081303 2.915504 + 134 1 0 3.402897 -4.484989 2.541764 + 135 6 0 0.006489 -4.580926 2.377827 + 136 6 0 1.309482 -5.025852 2.352737 + 137 1 0 -0.817413 -5.280788 2.243118 + 138 1 0 1.522078 -6.081003 2.190622 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374276 0.0355125 0.0301315 + Leave Link 202 at Thu Oct 7 19:12:36 2021, MaxMem= 4294967296 cpu: 5.0 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.5106273081 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034471353 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.1071801728 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7248 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.18D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 633 + GePol: Fraction of low-weight points (<1% of avg) = 8.73% + GePol: Cavity surface area = 895.758 Ang**2 + GePol: Cavity volume = 1287.657 Ang**3 + Leave Link 301 at Thu Oct 7 19:12:36 2021, MaxMem= 4294967296 cpu: 3.6 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:12:52 2021, MaxMem= 4294967296 cpu: 232.0 elap: 15.7 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:12:54 2021, MaxMem= 4294967296 cpu: 23.3 elap: 2.0 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000022 0.000042 -0.000458 Ang= 0.05 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 19:13:02 2021, MaxMem= 4294967296 cpu: 111.8 elap: 7.9 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157600512. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.98D-14 for 3947. + Iteration 1 A*A^-1 deviation from orthogonality is 9.11D-15 for 4314 3427. + Iteration 1 A^-1*A deviation from unit magnitude is 1.98D-14 for 3947. + Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 6228 3683. + E= -3705.21568498056 + DIIS: error= 1.73D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21568498056 IErMin= 1 ErrMin= 1.73D-05 + ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 8.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=8.64D-05 OVMax= 1.29D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.45D-06 CP: 1.00D+00 + E= -3705.21568646681 Delta-E= -0.000001486249 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568646681 IErMin= 2 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 8.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.642D-01 0.106D+01 + Coeff: -0.642D-01 0.106D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.38D-07 MaxDP=3.33D-05 DE=-1.49D-06 OVMax= 3.17D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.26D-07 CP: 1.00D+00 1.05D+00 + E= -3705.21568646948 Delta-E= -0.000000002678 Rises=F Damp=F + DIIS: error= 3.67D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568646948 IErMin= 2 ErrMin= 2.52D-06 + ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.471D-01 0.662D+00 0.385D+00 + Coeff: -0.471D-01 0.662D+00 0.385D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.29D-07 MaxDP=2.94D-05 DE=-2.68D-09 OVMax= 3.29D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.90D-08 CP: 1.00D+00 1.07D+00 5.58D-01 + E= -3705.21568648513 Delta-E= -0.000000015643 Rises=F Damp=F + DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568648513 IErMin= 4 ErrMin= 7.52D-07 + ErrMax= 7.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-10 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D-01 0.196D+00 0.197D+00 0.622D+00 + Coeff: -0.150D-01 0.196D+00 0.197D+00 0.622D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.69D-08 MaxDP=7.79D-06 DE=-1.56D-08 OVMax= 1.20D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.27D-08 CP: 1.00D+00 1.07D+00 5.86D-01 8.06D-01 + E= -3705.21568648645 Delta-E= -0.000000001321 Rises=F Damp=F + DIIS: error= 3.21D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568648645 IErMin= 5 ErrMin= 3.21D-07 + ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 8.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-02 0.251D-01 0.679D-01 0.405D+00 0.505D+00 + Coeff: -0.244D-02 0.251D-01 0.679D-01 0.405D+00 0.505D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.65D-08 MaxDP=3.07D-06 DE=-1.32D-09 OVMax= 5.03D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.94D-09 CP: 1.00D+00 1.07D+00 6.04D-01 8.71D-01 6.28D-01 + E= -3705.21568648548 Delta-E= 0.000000000964 Rises=F Damp=F + DIIS: error= 5.09D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -3705.21568648645 IErMin= 6 ErrMin= 5.09D-08 + ErrMax= 5.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 2.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-03-0.764D-02 0.151D-01 0.144D+00 0.257D+00 0.591D+00 + Coeff: 0.223D-03-0.764D-02 0.151D-01 0.144D+00 0.257D+00 0.591D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.73D-09 MaxDP=7.19D-07 DE= 9.64D-10 OVMax= 8.77D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568649 A.U. after 6 cycles + NFock= 6 Conv=0.47D-08 -V/T= 2.0042 + KE= 3.689844116766D+03 PE=-3.518946636996D+04 EE= 1.453029938653D+04 + Leave Link 502 at Thu Oct 7 19:22:24 2021, MaxMem= 4294967296 cpu: 8697.4 elap: 562.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Thu Oct 7 19:22:43 2021, MaxMem= 4294967296 cpu: 303.4 elap: 19.6 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:22:44 2021, MaxMem= 4294967296 cpu: 3.3 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:25:38 2021, MaxMem= 4294967296 cpu: 2762.3 elap: 173.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54377602D+00 2.09238329D-02-1.49391972D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001593 0.000002255 0.000001066 + 2 6 0.000002030 0.000000157 -0.000002111 + 3 6 -0.000000657 0.000003249 -0.000000978 + 4 6 0.000006647 0.000001504 0.000003998 + 5 6 -0.000003046 0.000001184 -0.000002027 + 6 6 0.000001066 -0.000001780 -0.000004103 + 7 1 0.000001720 0.000000451 -0.000000895 + 8 1 0.000001498 -0.000000374 -0.000001133 + 9 1 -0.000002425 -0.000001742 -0.000001958 + 10 1 0.000000029 0.000000939 -0.000001377 + 11 8 -0.000002365 0.000007462 -0.000007078 + 12 6 0.000007428 -0.000009155 0.000009787 + 13 1 -0.000005276 -0.000001039 -0.000002123 + 14 1 -0.000000464 0.000000538 -0.000001034 + 15 17 0.025851476 -0.003984519 0.005903868 + 16 6 0.000003607 -0.000015033 -0.000023562 + 17 7 -0.000000056 0.000035378 0.000006108 + 18 1 0.000000213 -0.000010111 -0.000004107 + 19 7 -0.000000168 -0.000012424 -0.000007335 + 20 1 -0.000001336 0.000001477 0.000002151 + 21 6 -0.000012627 0.000001342 0.000009082 + 22 6 -0.000001772 0.000003592 0.000002983 + 23 1 0.000001349 0.000000725 -0.000000054 + 24 6 -0.000001798 -0.000001324 -0.000000143 + 25 6 0.000002026 0.000000178 0.000001169 + 26 1 -0.000003554 -0.000001534 -0.000002089 + 27 1 -0.000000819 -0.000000357 0.000000141 + 28 6 -0.000001102 -0.000001603 0.000003341 + 29 1 0.000000162 -0.000002336 0.000001028 + 30 1 -0.000001675 -0.000000199 0.000002908 + 31 1 -0.000000100 -0.000000345 0.000000603 + 32 1 -0.000001042 -0.000000051 0.000001400 + 33 1 0.000000336 -0.000000243 0.000001204 + 34 1 0.000000523 -0.000000261 0.000000883 + 35 6 -0.000011759 0.000006939 -0.000008547 + 36 1 -0.000001264 0.000003051 0.000000120 + 37 6 0.000019737 0.000017071 0.000006411 + 38 6 0.000000444 0.000000117 0.000003109 + 39 6 -0.000002806 0.000000182 0.000000915 + 40 1 0.000000387 0.000000344 -0.000000906 + 41 1 -0.000000256 0.000000542 -0.000001733 + 42 1 0.000000653 0.000000825 -0.000002496 + 43 6 0.000003337 -0.000000141 0.000000344 + 44 1 0.000005961 0.000001217 -0.000003079 + 45 1 0.000001209 0.000006698 -0.000001760 + 46 1 0.000000615 0.000002073 0.000000199 + 47 6 -0.000002082 -0.000002967 0.000001334 + 48 1 0.000000525 0.000000647 -0.000001497 + 49 1 -0.000000440 -0.000001342 -0.000000919 + 50 1 -0.000000537 0.000000193 -0.000001284 + 51 8 0.000029040 -0.000014714 -0.000024342 + 52 6 -0.000001088 0.000007368 0.000001766 + 53 6 0.000005568 0.000004066 0.000003244 + 54 6 0.000003463 0.000000063 -0.000000834 + 55 6 -0.000001654 0.000001807 -0.000001823 + 56 1 -0.000001929 -0.000000675 0.000000124 + 57 1 -0.000003350 -0.000000552 -0.000000763 + 58 1 -0.000002397 0.000000282 -0.000001928 + 59 1 -0.000002216 0.000001155 -0.000000796 + 60 1 -0.000001137 0.000000563 -0.000001981 + 61 1 -0.000001503 -0.000000046 0.000001618 + 62 7 -0.000018325 -0.000006215 0.000011906 + 63 6 0.000001422 -0.000000454 0.000001490 + 64 1 -0.000001573 0.000000401 0.000000435 + 65 1 -0.000000721 0.000001255 -0.000000984 + 66 1 -0.000000042 0.000001005 -0.000001781 + 67 6 -0.000003402 -0.000005647 -0.000000677 + 68 6 0.000003572 0.000002432 -0.000003586 + 69 6 -0.000005210 0.000002151 0.000000274 + 70 6 -0.000002251 -0.000001636 -0.000000096 + 71 1 -0.000001236 0.000000263 -0.000000227 + 72 6 0.000002407 0.000002487 -0.000002160 + 73 1 0.000000598 0.000000771 0.000000060 + 74 6 -0.000002398 -0.000003019 -0.000002397 + 75 1 -0.000003136 0.000000141 0.000001525 + 76 7 0.000018157 -0.000007555 0.000001634 + 77 6 -0.000001379 0.000002170 -0.000009791 + 78 6 -0.000012449 0.000005593 -0.000009508 + 79 6 -0.000016000 0.000005448 -0.000000387 + 80 6 0.000006829 -0.000002694 0.000005849 + 81 1 -0.000000960 0.000001420 0.000000984 + 82 6 0.000000000 -0.000000352 -0.000001076 + 83 1 -0.000004209 0.000000879 0.000002037 + 84 1 0.000002405 0.000000530 -0.000000600 + 85 1 0.000000814 -0.000003061 0.000003517 + 86 6 -0.000010437 0.000006557 0.000000902 + 87 8 0.000002747 -0.000004600 -0.000000655 + 88 6 0.000000048 0.000001205 0.000001567 + 89 1 -0.000000351 -0.000002262 0.000000376 + 90 1 0.000001588 0.000000550 0.000000912 + 91 6 0.000001746 -0.000002625 -0.000000518 + 92 1 -0.000000899 0.000000012 0.000000530 + 93 1 -0.000000015 -0.000002565 0.000000548 + 94 1 0.000002586 0.000001335 0.000000967 + 95 8 0.000004696 -0.000004276 0.000002874 + 96 6 0.000006168 -0.000009626 0.000010362 + 97 6 0.000000297 0.000008915 -0.000006550 + 98 6 -0.000000432 -0.000001639 0.000000335 + 99 6 -0.000002023 -0.000006334 0.000008874 + 100 1 0.000002429 -0.000000021 0.000002528 + 101 6 -0.000004022 0.000002352 -0.000001086 + 102 1 -0.000000539 0.000001177 -0.000000897 + 103 6 0.000000723 -0.000001083 0.000000290 + 104 6 0.000005685 -0.000001041 -0.000006606 + 105 1 0.000002290 -0.000001028 0.000001833 + 106 6 0.000002022 0.000000607 -0.000000409 + 107 1 -0.000000760 -0.000000979 0.000000658 + 108 6 0.000000276 -0.000002390 0.000000952 + 109 6 0.000000328 0.000000160 0.000000256 + 110 1 0.000000192 -0.000000998 -0.000000104 + 111 1 0.000001682 -0.000000685 0.000001245 + 112 1 0.000001752 -0.000000480 0.000000434 + 113 6 0.000002678 0.000006662 0.000008857 + 114 1 -0.000004825 -0.000003035 -0.000000917 + 115 16 0.000003425 -0.000005460 0.000006533 + 116 6 0.003932696 0.010476383 0.005794819 + 117 1 0.000001310 0.000001987 -0.000000536 + 118 8 0.000000402 -0.000022415 -0.000014857 + 119 6 -0.003939123 -0.010466944 -0.005786235 + 120 1 0.000003837 0.000007920 0.000011507 + 121 6 0.003151561 0.014890728 0.002157018 + 122 6 0.000001257 0.000005066 0.000005327 + 123 1 0.000000925 -0.000001787 0.000000149 + 124 1 -0.000000889 -0.000001411 -0.000004487 + 125 1 0.000000285 -0.000001774 0.000000839 + 126 6 -0.000029895 -0.000015859 0.000014023 + 127 1 0.000007305 -0.000001462 0.000009238 + 128 1 -0.028969574 -0.010900309 -0.008079127 + 129 1 0.000008739 0.000011781 0.000000549 + 130 1 -0.000027450 -0.000009567 0.000005791 + 131 6 -0.000000666 0.000001069 0.000000829 + 132 6 0.000001121 0.000000851 0.000000770 + 133 1 -0.000001029 -0.000001248 -0.000001032 + 134 1 -0.000000441 -0.000000265 0.000000904 + 135 6 0.000000510 0.000001910 0.000001009 + 136 6 -0.000001923 -0.000000825 0.000000060 + 137 1 0.000000963 0.000000589 -0.000000838 + 138 1 0.000000167 0.000000095 -0.000000364 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028969574 RMS 0.002354994 + Leave Link 716 at Thu Oct 7 19:25:38 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.1 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022495966 RMS 0.001083349 + Search for a local minimum. + Step number 67 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .10539D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 + DE= 4.76D-07 DEPred=-1.05D-07 R=-4.55D+00 + Trust test=-4.55D+00 RLast= 4.01D-03 DXMaxT set to 7.14D-02 + ITU= -1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 0 + ITU= -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 0 + ITU= 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00172 0.00187 0.00250 0.00270 0.00273 + Eigenvalues --- 0.00306 0.00329 0.00362 0.00423 0.00459 + Eigenvalues --- 0.00500 0.00536 0.00602 0.00612 0.00681 + Eigenvalues --- 0.00689 0.00731 0.00848 0.00916 0.00940 + Eigenvalues --- 0.00952 0.01044 0.01131 0.01237 0.01372 + Eigenvalues --- 0.01406 0.01433 0.01483 0.01516 0.01570 + Eigenvalues --- 0.01638 0.01722 0.01760 0.01785 0.01793 + Eigenvalues --- 0.01800 0.01815 0.01848 0.01870 0.01871 + Eigenvalues --- 0.01897 0.01913 0.01959 0.01990 0.02002 + Eigenvalues --- 0.02004 0.02011 0.02026 0.02038 0.02053 + Eigenvalues --- 0.02072 0.02080 0.02104 0.02108 0.02117 + Eigenvalues --- 0.02124 0.02127 0.02136 0.02139 0.02149 + Eigenvalues --- 0.02153 0.02160 0.02163 0.02168 0.02171 + Eigenvalues --- 0.02177 0.02179 0.02195 0.02198 0.02243 + Eigenvalues --- 0.02254 0.02270 0.02281 0.02310 0.02401 + Eigenvalues --- 0.02675 0.02700 0.02755 0.03011 0.03014 + Eigenvalues --- 0.03143 0.03187 0.03324 0.03611 0.03657 + Eigenvalues --- 0.03731 0.03877 0.03966 0.04135 0.04247 + Eigenvalues --- 0.04305 0.04358 0.04586 0.04679 0.04727 + Eigenvalues --- 0.04794 0.04816 0.04872 0.04885 0.04950 + Eigenvalues --- 0.05004 0.05089 0.05126 0.05158 0.05256 + Eigenvalues --- 0.05300 0.05340 0.05359 0.05396 0.05416 + Eigenvalues --- 0.05429 0.05445 0.05476 0.05517 0.05544 + Eigenvalues --- 0.05575 0.05596 0.05639 0.05654 0.05691 + Eigenvalues --- 0.05734 0.05753 0.05794 0.05801 0.05826 + Eigenvalues --- 0.05873 0.05947 0.06071 0.06216 0.06314 + Eigenvalues --- 0.06460 0.06581 0.06804 0.06861 0.06895 + Eigenvalues --- 0.06984 0.07067 0.07144 0.07460 0.07588 + Eigenvalues --- 0.07638 0.07953 0.07960 0.07987 0.08213 + Eigenvalues --- 0.08328 0.08430 0.08502 0.08606 0.08863 + Eigenvalues --- 0.09335 0.09394 0.09748 0.09782 0.10583 + Eigenvalues --- 0.10876 0.11039 0.11243 0.11685 0.11916 + Eigenvalues --- 0.12012 0.12202 0.13421 0.13636 0.13750 + Eigenvalues --- 0.14412 0.14956 0.15328 0.15665 0.15759 + Eigenvalues --- 0.15853 0.15915 0.15952 0.15965 0.15979 + Eigenvalues --- 0.15983 0.15985 0.15989 0.15990 0.15994 + Eigenvalues --- 0.15995 0.15997 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16006 0.16008 0.16011 0.16016 + Eigenvalues --- 0.16019 0.16023 0.16027 0.16042 0.16056 + Eigenvalues --- 0.16061 0.16071 0.16094 0.16103 0.16164 + Eigenvalues --- 0.16444 0.16727 0.17448 0.18333 0.18722 + Eigenvalues --- 0.19038 0.19851 0.19992 0.20166 0.20641 + Eigenvalues --- 0.21113 0.21623 0.21921 0.21983 0.22006 + Eigenvalues --- 0.22012 0.22214 0.22320 0.22354 0.22605 + Eigenvalues --- 0.22696 0.22811 0.23184 0.23320 0.23558 + Eigenvalues --- 0.23592 0.23812 0.23976 0.24312 0.24358 + Eigenvalues --- 0.24631 0.24693 0.24735 0.24804 0.24912 + Eigenvalues --- 0.24942 0.25063 0.25240 0.25345 0.25570 + Eigenvalues --- 0.26074 0.26463 0.26526 0.26987 0.27422 + Eigenvalues --- 0.27814 0.28485 0.28545 0.28631 0.28670 + Eigenvalues --- 0.28853 0.28874 0.29051 0.29298 0.29379 + Eigenvalues --- 0.29449 0.29581 0.30170 0.30646 0.30896 + Eigenvalues --- 0.31143 0.31777 0.32576 0.32877 0.33164 + Eigenvalues --- 0.33521 0.33529 0.33602 0.33655 0.33714 + Eigenvalues --- 0.33776 0.33855 0.33876 0.33886 0.33892 + Eigenvalues --- 0.33907 0.33909 0.33926 0.33931 0.33945 + Eigenvalues --- 0.33950 0.33957 0.34008 0.34011 0.34018 + Eigenvalues --- 0.34022 0.34044 0.34055 0.34083 0.34100 + Eigenvalues --- 0.34111 0.34122 0.34133 0.34150 0.34160 + Eigenvalues --- 0.34180 0.34207 0.34212 0.34263 0.34286 + Eigenvalues --- 0.34308 0.34343 0.34353 0.34361 0.34406 + Eigenvalues --- 0.34527 0.34559 0.34602 0.34655 0.34750 + Eigenvalues --- 0.34826 0.34863 0.34888 0.34898 0.34900 + Eigenvalues --- 0.34927 0.34970 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35012 0.35016 0.35043 0.35056 0.35103 + Eigenvalues --- 0.35119 0.35144 0.35181 0.35313 0.35491 + Eigenvalues --- 0.35534 0.35573 0.35591 0.35936 0.36187 + Eigenvalues --- 0.36529 0.36642 0.36788 0.36872 0.37186 + Eigenvalues --- 0.37620 0.38704 0.39122 0.39488 0.39666 + Eigenvalues --- 0.39874 0.40145 0.40281 0.40611 0.40766 + Eigenvalues --- 0.40928 0.41171 0.41811 0.41859 0.42026 + Eigenvalues --- 0.42155 0.42545 0.42723 0.42773 0.43086 + Eigenvalues --- 0.43352 0.44031 0.44476 0.44665 0.45063 + Eigenvalues --- 0.45928 0.46461 0.46903 0.47168 0.47657 + Eigenvalues --- 0.47854 0.47925 0.48262 0.48788 0.49022 + Eigenvalues --- 0.49138 0.49152 0.49655 0.50060 0.52276 + Eigenvalues --- 0.53826 0.54802 0.55172 0.56612 0.58027 + Eigenvalues --- 0.60577 0.75972 0.89972 0.95326 1.04477 + Eigenvalues --- 1.61316 2.57340 4.11047 5.88951 17.81249 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 + RFO step: Lambda=-1.18461192D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 4.76D-07 SmlDif= 1.00D-05 + NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.2092949028D-03 NUsed=10 OKEnD=T EnDIS=T + InvSVX: RCond= 1.16D-08 Info= 0 Equed=N FErr= 9.15D-12 BErr= 6.63D-17 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 2.89D-08 Info= 0 Equed=N FErr= 3.39D-12 BErr= 6.93D-17 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 5.23D-08 Info= 0 Equed=N FErr= 1.52D-12 BErr= 1.00D-16 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 7.05D-08 Info= 0 Equed=N FErr= 1.45D-12 BErr= 5.07D-17 + DIIS inversion failure, remove point 7. + InvSVX: RCond= 1.09D-07 Info= 0 Equed=N FErr= 6.92D-13 BErr= 6.45D-17 + RFO-DIIS uses 6 points instead of 10 + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21567092 -3705.21567716 -3705.21568066 -3705.21568387 -3705.21568538 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Point number 1 has energy -0.3705215671D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21567716 -3705.21568066 -3705.21568387 -3705.21568538 -3705.21568611 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Point number 1 has energy -0.3705215677D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568066 -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 + Energies = -3705.21568705 -3705.21568696 -3705.21568649 + Point number 1 has energy -0.3705215681D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 + Energies = -3705.21568696 -3705.21568649 + Point number 1 has energy -0.3705215684D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 + Energies = -3705.21568649 + Point number 1 has energy -0.3705215685D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Point number 1 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Point number 1 has energy -0.3705215687D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568705 -3705.21568696 -3705.21568649 + Point number 2 has energy -0.3705215687D+04 and has been removed + IWarn = 0 + DidBck=T Rises=T En-DIIS coefs: 0.01301 0.00000 0.98699 0.00000 0.00000 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00093826 RMS(Int)= 0.00000054 + Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000047 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 + Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 + ITry= 1 IFail=0 DXMaxC= 5.81D-03 DCOld= 1.00D+10 DXMaxT= 7.14D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 -0.00001 -0.00001 0.00001 0.00000 2.63167 + R2 2.64306 0.00005 0.00000 0.00001 0.00001 2.64307 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64096 -0.00006 0.00000 0.00002 0.00001 2.64097 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64740 -0.00057 -0.00001 0.00000 0.00000 2.64739 + R7 2.59165 -0.00083 0.00007 -0.00012 -0.00005 2.59160 + R8 2.64320 0.00002 -0.00001 0.00005 0.00004 2.64324 + R9 2.86259 0.00025 0.00000 0.00002 0.00002 2.86261 + R10 2.63184 0.00006 0.00001 -0.00002 -0.00001 2.63183 + R11 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 + R12 2.05685 0.00000 -0.00001 0.00001 0.00000 2.05685 + R13 2.71679 -0.00040 -0.00005 0.00002 -0.00003 2.71676 + R14 2.07243 0.00000 0.00002 -0.00004 -0.00002 2.07242 + R15 2.06541 0.00000 0.00001 -0.00002 -0.00001 2.06541 + R16 2.87330 0.00042 0.00006 -0.00002 0.00003 2.87333 + R17 5.43015 -0.00525 0.00012 -0.00045 -0.00033 5.42982 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01667 0.00422 -0.00016 0.00031 0.00015 5.01682 + R20 3.96843 0.02250 0.00000 0.00000 0.00000 3.96843 + R21 2.56254 0.00000 -0.00011 0.00017 0.00006 2.56259 + R22 2.56747 0.00001 0.00012 -0.00013 0.00000 2.56746 + R23 3.20908 -0.00001 -0.00005 0.00001 -0.00003 3.20905 + R24 1.91914 0.00000 -0.00001 0.00002 0.00001 1.91915 + R25 2.74120 -0.00001 -0.00002 0.00003 0.00001 2.74121 + R26 1.92342 0.00000 -0.00002 0.00005 0.00004 1.92345 + R27 2.76494 0.00001 0.00004 0.00002 0.00006 2.76500 + R28 2.91108 0.00000 -0.00005 0.00008 0.00003 2.91111 + R29 2.06067 0.00000 0.00000 0.00001 0.00001 2.06068 + R30 2.91923 -0.00001 0.00001 -0.00012 -0.00010 2.91912 + R31 2.88365 0.00000 0.00001 -0.00002 -0.00001 2.88364 + R32 2.08145 0.00000 -0.00001 0.00001 0.00000 2.08145 + R33 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 + R34 2.88383 0.00000 0.00003 -0.00002 0.00000 2.88384 + R35 2.07322 0.00000 0.00001 -0.00001 0.00000 2.07322 + R36 2.07201 0.00000 0.00000 0.00002 0.00001 2.07202 + R37 2.90990 0.00000 -0.00002 0.00003 0.00001 2.90991 + R38 2.88652 0.00001 0.00000 0.00001 0.00001 2.88653 + R39 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08146 0.00000 0.00000 0.00000 0.00000 2.08145 + R43 2.05952 0.00000 -0.00001 0.00001 0.00001 2.05953 + R44 2.89886 0.00000 0.00010 -0.00010 0.00001 2.89886 + R45 2.94835 0.00001 -0.00007 0.00016 0.00008 2.94843 + R46 2.34792 0.00001 0.00005 -0.00008 -0.00003 2.34790 + R47 2.53980 -0.00002 -0.00003 0.00000 -0.00003 2.53977 + R48 2.90297 0.00000 0.00003 -0.00004 -0.00001 2.90295 + R49 2.90026 0.00000 0.00003 -0.00004 -0.00001 2.90025 + R50 2.90436 0.00000 -0.00003 0.00001 -0.00002 2.90435 + R51 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 + R52 2.07387 0.00000 -0.00001 0.00001 0.00000 2.07387 + R53 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 + R54 2.07408 -0.00001 0.00003 -0.00005 -0.00002 2.07405 + R55 2.06734 -0.00001 0.00000 -0.00002 -0.00001 2.06733 + R56 2.07458 0.00000 -0.00001 0.00001 0.00001 2.07459 + R57 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 + R58 2.07149 0.00000 0.00001 -0.00002 -0.00001 2.07148 + R59 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 + R60 3.53606 0.00002 -0.00358 0.00630 0.00272 3.53879 + R61 2.93527 0.00000 -0.00003 0.00004 0.00001 2.93529 + R62 2.82468 -0.00001 0.00003 -0.00007 -0.00004 2.82464 + R63 2.89653 0.00000 -0.00002 0.00005 0.00003 2.89656 + R64 2.89384 0.00001 0.00006 -0.00006 0.00000 2.89384 + R65 2.88545 0.00000 0.00002 -0.00003 0.00000 2.88545 + R66 2.07425 0.00000 -0.00001 -0.00001 -0.00001 2.07424 + R67 2.06726 0.00000 -0.00001 0.00002 0.00001 2.06727 + R68 2.79374 0.00000 0.00003 -0.00005 -0.00003 2.79371 + R69 2.88365 0.00000 -0.00002 0.00003 0.00001 2.88366 + R70 2.07601 0.00000 0.00001 -0.00002 -0.00001 2.07600 + R71 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 + R72 2.06965 0.00000 -0.00001 0.00002 0.00001 2.06965 + R73 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 + R74 2.06367 0.00000 -0.00001 0.00002 0.00000 2.06368 + R75 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 + R76 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 + R77 2.60545 0.00000 -0.00001 0.00001 0.00000 2.60545 + R78 2.69075 0.00000 0.00000 0.00002 0.00002 2.69077 + R79 2.68070 0.00000 0.00002 -0.00003 -0.00001 2.68070 + R80 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 + R81 2.59583 0.00000 -0.00001 0.00002 0.00001 2.59584 + R82 2.05350 0.00000 -0.00001 0.00002 0.00001 2.05351 + R83 2.70137 0.00000 0.00000 -0.00001 0.00000 2.70137 + R84 2.68569 0.00000 0.00000 -0.00001 -0.00001 2.68568 + R85 2.68240 0.00000 -0.00001 0.00003 0.00002 2.68242 + R86 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 + R87 2.68099 0.00000 0.00000 0.00000 0.00000 2.68100 + R88 2.61367 0.00001 0.00002 -0.00007 -0.00005 2.61363 + R89 2.65013 0.00001 0.00002 -0.00003 -0.00001 2.65013 + R90 2.78071 0.00001 -0.00004 0.00004 0.00000 2.78071 + R91 2.63769 0.00001 -0.00005 0.00007 0.00002 2.63771 + R92 2.78736 0.00001 -0.00001 0.00005 0.00005 2.78741 + R93 2.59517 -0.00001 0.00001 -0.00001 0.00000 2.59517 + R94 2.82237 0.00000 -0.00001 0.00000 -0.00001 2.82236 + R95 2.69196 0.00000 -0.00001 0.00002 0.00002 2.69197 + R96 2.76632 0.00000 0.00001 -0.00002 -0.00001 2.76632 + R97 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 + R98 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 + R99 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 + R100 2.07144 0.00000 0.00000 0.00001 0.00001 2.07144 + R101 2.55190 0.00000 0.00000 0.00000 0.00000 2.55189 + R102 2.30797 0.00000 -0.00001 0.00001 0.00000 2.30797 + R103 2.72724 0.00000 -0.00001 0.00001 0.00000 2.72724 + R104 2.07451 0.00000 0.00000 -0.00001 0.00000 2.07451 + R105 2.06987 0.00000 -0.00001 0.00001 0.00000 2.06987 + R106 2.85708 0.00000 0.00000 0.00001 0.00000 2.85708 + R107 2.07335 0.00000 0.00001 -0.00001 0.00000 2.07335 + R108 2.07062 0.00000 0.00000 -0.00001 -0.00001 2.07062 + R109 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 + R110 2.60995 0.00000 0.00000 -0.00001 -0.00002 2.60993 + R111 2.68884 0.00000 0.00001 -0.00001 0.00000 2.68884 + R112 2.67131 0.00001 0.00001 0.00003 0.00003 2.67134 + R113 2.04840 0.00000 0.00001 -0.00002 -0.00001 2.04839 + R114 2.59851 0.00000 -0.00001 0.00000 -0.00001 2.59850 + R115 2.05544 0.00000 0.00001 -0.00001 0.00000 2.05544 + R116 2.68440 0.00000 -0.00002 0.00002 0.00001 2.68440 + R117 2.70384 0.00000 0.00001 -0.00004 -0.00003 2.70381 + R118 2.68545 0.00000 0.00002 -0.00002 0.00000 2.68545 + R119 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 + R120 2.59874 0.00000 0.00001 -0.00002 -0.00001 2.59873 + R121 2.05127 0.00000 0.00000 -0.00001 -0.00001 2.05126 + R122 2.68412 0.00000 -0.00001 0.00002 0.00001 2.68413 + R123 2.67823 0.00000 -0.00001 0.00001 0.00000 2.67823 + R124 2.05655 0.00000 -0.00001 0.00001 0.00000 2.05655 + R125 2.60331 0.00000 0.00001 -0.00001 -0.00001 2.60330 + R126 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 + R127 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 + R128 2.06950 0.00000 0.00001 -0.00001 0.00000 2.06950 + R129 2.07267 0.00000 -0.00001 -0.00001 -0.00002 2.07265 + R130 2.66040 0.00003 -0.00011 0.00017 0.00006 2.66047 + R131 3.02356 -0.01169 0.00000 0.00000 0.00000 3.02356 + R132 1.85245 0.00001 0.00016 -0.00026 -0.00011 1.85234 + R133 2.05954 0.00000 -0.00001 0.00004 0.00004 2.05957 + R134 2.85144 0.00295 0.00016 -0.00032 -0.00016 2.85128 + R135 2.83696 0.00000 -0.00003 0.00005 0.00003 2.83699 + R136 2.86134 0.00324 0.00008 -0.00009 -0.00001 2.86132 + R137 2.06815 0.00000 0.00001 -0.00002 -0.00001 2.06815 + R138 2.08051 0.00000 0.00003 -0.00002 0.00001 2.08052 + R139 2.06452 0.00000 -0.00002 0.00003 0.00001 2.06453 + R140 2.06607 0.00000 -0.00008 0.00009 0.00002 2.06609 + R141 2.07045 -0.00296 0.00006 -0.00006 0.00000 2.07045 + R142 2.06415 0.00000 0.00001 0.00001 0.00002 2.06417 + R143 2.60019 0.00000 0.00000 0.00000 0.00000 2.60020 + R144 2.05111 0.00000 0.00002 -0.00002 0.00000 2.05110 + R145 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 + R146 2.67565 0.00000 0.00000 0.00000 0.00000 2.67564 + R147 2.60233 0.00000 0.00001 -0.00001 0.00000 2.60232 + R148 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 + R149 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 + A1 2.09689 -0.00006 -0.00002 0.00004 0.00002 2.09690 + A2 2.08723 0.00003 0.00001 -0.00003 -0.00002 2.08722 + A3 2.09889 0.00003 0.00001 -0.00001 0.00000 2.09889 + A4 2.08645 -0.00018 0.00001 0.00000 0.00001 2.08646 + A5 2.12354 0.00009 0.00001 -0.00002 -0.00002 2.12352 + A6 2.07309 0.00009 -0.00001 0.00002 0.00001 2.07310 + A7 2.11272 0.00037 0.00002 -0.00004 -0.00003 2.11269 + A8 2.06500 0.00070 -0.00003 0.00002 -0.00001 2.06500 + A9 2.10537 -0.00107 0.00001 0.00002 0.00003 2.10540 + A10 2.06802 -0.00013 -0.00002 0.00003 0.00001 2.06803 + A11 2.11229 -0.00001 -0.00004 0.00016 0.00012 2.11241 + A12 2.09889 0.00014 0.00006 -0.00018 -0.00012 2.09876 + A13 2.11146 -0.00002 0.00000 0.00001 0.00001 2.11147 + A14 2.06581 0.00001 -0.00001 0.00004 0.00003 2.06585 + A15 2.10591 0.00001 0.00001 -0.00005 -0.00004 2.10587 + A16 2.09018 0.00001 0.00002 -0.00004 -0.00002 2.09015 + A17 2.09931 -0.00001 -0.00001 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--------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374278 0.0355118 0.0301317 + Leave Link 202 at Thu Oct 7 19:26:07 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.4635286550 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034446933 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.0600839618 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7242 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.26D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 627 + GePol: Fraction of low-weight points (<1% of avg) = 8.66% + GePol: Cavity surface area = 895.795 Ang**2 + GePol: Cavity volume = 1287.727 Ang**3 + Leave Link 301 at Thu Oct 7 19:26:08 2021, MaxMem= 4294967296 cpu: 2.5 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1217 1218 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:26:14 2021, MaxMem= 4294967296 cpu: 94.1 elap: 6.0 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:26:15 2021, MaxMem= 4294967296 cpu: 13.6 elap: 1.1 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000111 -0.000165 -0.000679 Ang= 0.08 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 19:26:25 2021, MaxMem= 4294967296 cpu: 152.1 elap: 10.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157339692. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.79D-14 for 4304. + Iteration 1 A*A^-1 deviation from orthogonality is 7.12D-15 for 4313 3427. + Iteration 1 A^-1*A deviation from unit magnitude is 1.79D-14 for 4304. + Iteration 1 A^-1*A deviation from orthogonality is 5.07D-15 for 5439 1357. + E= -3705.21567886654 + DIIS: error= 5.23D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21567886654 IErMin= 1 ErrMin= 5.23D-05 + ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-06 BMatP= 3.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=3.16D-06 MaxDP=2.34D-04 OVMax= 3.64D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.16D-06 CP: 1.00D+00 + E= -3705.21568596739 Delta-E= -0.000007100847 Rises=F Damp=F + DIIS: error= 7.41D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568596739 IErMin= 2 ErrMin= 7.41D-06 + ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 3.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.696D-01 0.107D+01 + Coeff: -0.696D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.70D-07 MaxDP=3.48D-05 DE=-7.10D-06 OVMax= 5.52D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.21D-07 CP: 1.00D+00 1.07D+00 + E= -3705.21568601985 Delta-E= -0.000000052463 Rises=F Damp=F + DIIS: error= 3.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568601985 IErMin= 3 ErrMin= 3.72D-06 + ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 4.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.436D-01 0.606D+00 0.438D+00 + Coeff: -0.436D-01 0.606D+00 0.438D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.27D-07 MaxDP=3.47D-05 DE=-5.25D-08 OVMax= 3.84D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.69D-07 CP: 1.00D+00 1.07D+00 6.44D-01 + E= -3705.21568605361 Delta-E= -0.000000033760 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568605361 IErMin= 4 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 3.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-01 0.127D+00 0.252D+00 0.631D+00 + Coeff: -0.103D-01 0.127D+00 0.252D+00 0.631D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.93D-08 MaxDP=1.38D-05 DE=-3.38D-08 OVMax= 1.82D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.08D-08 CP: 1.00D+00 1.08D+00 7.19D-01 7.66D-01 + E= -3705.21568605714 Delta-E= -0.000000003529 Rises=F Damp=F + DIIS: error= 5.59D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568605714 IErMin= 5 ErrMin= 5.59D-07 + ErrMax= 5.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 4.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-02 0.518D-02 0.106D+00 0.400D+00 0.490D+00 + Coeff: -0.114D-02 0.518D-02 0.106D+00 0.400D+00 0.490D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.26D-08 MaxDP=5.19D-06 DE=-3.53D-09 OVMax= 8.56D-06 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.80D-08 CP: 1.00D+00 1.08D+00 7.32D-01 8.29D-01 5.97D-01 + E= -3705.21568605712 Delta-E= 0.000000000025 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -3705.21568605714 IErMin= 6 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 9.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.560D-03-0.131D-01 0.282D-01 0.145D+00 0.271D+00 0.569D+00 + Coeff: 0.560D-03-0.131D-01 0.282D-01 0.145D+00 0.271D+00 0.569D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=1.62D-06 DE= 2.55D-11 OVMax= 1.93D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.01D-09 CP: 1.00D+00 1.08D+00 7.35D-01 8.36D-01 6.22D-01 + CP: 5.67D-01 + E= -3705.21568605756 Delta-E= -0.000000000440 Rises=F Damp=F + DIIS: error= 7.42D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -3705.21568605756 IErMin= 7 ErrMin= 7.42D-08 + ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-12 BMatP= 6.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D-03-0.845D-02 0.614D-02 0.455D-01 0.111D+00 0.341D+00 + Coeff-Com: 0.504D+00 + Coeff: 0.441D-03-0.845D-02 0.614D-02 0.455D-01 0.111D+00 0.341D+00 + Coeff: 0.504D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.45D-09 MaxDP=3.25D-07 DE=-4.40D-10 OVMax= 7.50D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568606 A.U. after 7 cycles + NFock= 7 Conv=0.34D-08 -V/T= 2.0042 + KE= 3.689844021087D+03 PE=-3.518937019106D+04 EE= 1.453025039995D+04 + Leave Link 502 at Thu Oct 7 19:36:47 2021, MaxMem= 4294967296 cpu: 9713.5 elap: 621.5 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Thu Oct 7 19:37:06 2021, MaxMem= 4294967296 cpu: 290.9 elap: 19.1 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:37:06 2021, MaxMem= 4294967296 cpu: 1.9 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:40:16 2021, MaxMem= 4294967296 cpu: 2886.6 elap: 189.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54379076D+00 1.72184095D-02-1.49315740D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000002597 0.000001148 0.000005608 + 2 6 0.000003577 -0.000005131 -0.000002657 + 3 6 -0.000007341 0.000002261 -0.000010465 + 4 6 -0.000000488 0.000003438 0.000004940 + 5 6 0.000004137 -0.000000863 0.000002948 + 6 6 0.000000381 0.000002332 -0.000002689 + 7 1 0.000002191 0.000000649 -0.000001757 + 8 1 0.000001735 0.000001314 -0.000001331 + 9 1 0.000004039 0.000001076 -0.000001828 + 10 1 0.000001097 0.000000617 0.000000495 + 11 8 0.000002542 0.000002638 0.000000275 + 12 6 -0.000006041 -0.000005776 0.000005298 + 13 1 0.000006004 0.000002225 0.000000970 + 14 1 -0.000003082 0.000000842 -0.000002348 + 15 17 0.025840972 -0.003989411 0.005876645 + 16 6 0.000033638 0.000012495 -0.000005707 + 17 7 0.000005452 -0.000025495 0.000001282 + 18 1 -0.000005956 0.000005437 0.000004515 + 19 7 -0.000025025 -0.000026168 0.000015123 + 20 1 -0.000004874 0.000006027 -0.000009550 + 21 6 -0.000001148 0.000016811 0.000007874 + 22 6 0.000005342 -0.000006257 -0.000005396 + 23 1 0.000000337 -0.000001731 -0.000005988 + 24 6 0.000000002 0.000001753 0.000008689 + 25 6 -0.000003050 -0.000000828 -0.000002834 + 26 1 0.000001230 -0.000000157 0.000001054 + 27 1 -0.000002253 0.000001576 0.000002548 + 28 6 -0.000002408 0.000000481 0.000004705 + 29 1 -0.000000881 -0.000000927 0.000002719 + 30 1 -0.000000703 -0.000004212 0.000011498 + 31 1 -0.000000219 -0.000001036 0.000001311 + 32 1 -0.000000141 -0.000000357 0.000001567 + 33 1 0.000000846 0.000000951 0.000002079 + 34 1 -0.000000018 -0.000001524 0.000000945 + 35 6 0.000018615 0.000022905 -0.000000208 + 36 1 -0.000003170 -0.000000243 0.000003798 + 37 6 -0.000040168 -0.000000497 -0.000004525 + 38 6 -0.000011514 0.000008178 0.000003412 + 39 6 -0.000006276 0.000000345 -0.000009990 + 40 1 -0.000001816 -0.000003444 -0.000001838 + 41 1 -0.000000267 0.000000743 -0.000001782 + 42 1 -0.000000329 -0.000000331 -0.000000419 + 43 6 0.000002383 -0.000000483 0.000000451 + 44 1 -0.000004810 0.000000646 -0.000005093 + 45 1 -0.000002685 -0.000002387 0.000002361 + 46 1 0.000000783 0.000001311 -0.000003354 + 47 6 0.000002373 0.000002460 0.000000614 + 48 1 -0.000002386 0.000001079 -0.000000964 + 49 1 0.000003160 0.000003173 -0.000000881 + 50 1 0.000000164 0.000000726 -0.000002202 + 51 8 0.000031514 -0.000010285 0.000005163 + 52 6 0.000002742 0.000001595 0.000003159 + 53 6 -0.000003564 -0.000001088 -0.000003164 + 54 6 -0.000005363 -0.000001652 -0.000003631 + 55 6 0.000005780 0.000002851 -0.000006509 + 56 1 0.000001071 -0.000000753 -0.000002131 + 57 1 0.000001682 -0.000000960 -0.000005892 + 58 1 0.000000668 0.000001778 -0.000000352 + 59 1 0.000000684 0.000000050 -0.000000831 + 60 1 -0.000003599 0.000000422 -0.000000442 + 61 1 -0.000001396 -0.000000012 0.000001582 + 62 7 0.000011691 0.000004715 -0.000003942 + 63 6 -0.000003623 0.000002359 -0.000001099 + 64 1 -0.000000125 0.000001562 0.000000928 + 65 1 -0.000000789 0.000001850 -0.000001777 + 66 1 -0.000001072 0.000001624 -0.000001004 + 67 6 -0.000004526 0.000000949 -0.000002789 + 68 6 0.000005032 0.000002139 -0.000003026 + 69 6 -0.000004152 -0.000001715 -0.000000464 + 70 6 -0.000003465 -0.000003188 -0.000001294 + 71 1 -0.000001679 0.000001358 -0.000002019 + 72 6 0.000004706 0.000001505 -0.000001200 + 73 1 -0.000000653 -0.000000671 0.000001023 + 74 6 -0.000000472 0.000000597 -0.000002091 + 75 1 0.000000580 -0.000001030 -0.000000715 + 76 7 0.000001221 0.000002057 0.000017118 + 77 6 0.000008324 -0.000018163 -0.000008999 + 78 6 0.000002069 -0.000001722 -0.000006032 + 79 6 0.000007286 -0.000002018 0.000010826 + 80 6 -0.000006855 0.000001509 0.000001639 + 81 1 -0.000006296 -0.000000096 0.000002172 + 82 6 0.000009505 -0.000001624 -0.000001270 + 83 1 -0.000000422 -0.000000435 0.000001509 + 84 1 0.000004223 -0.000000786 -0.000005972 + 85 1 0.000002461 0.000000516 0.000002472 + 86 6 -0.000030854 0.000015846 -0.000004196 + 87 8 0.000012453 -0.000003846 0.000007580 + 88 6 -0.000002527 0.000001197 0.000003367 + 89 1 -0.000000343 -0.000002970 0.000000864 + 90 1 -0.000002035 0.000000610 0.000000913 + 91 6 0.000002986 0.000001518 -0.000000322 + 92 1 -0.000001428 -0.000000042 0.000001500 + 93 1 0.000001610 -0.000000844 0.000002900 + 94 1 -0.000000589 0.000000430 0.000000810 + 95 8 0.000011408 -0.000004893 0.000000450 + 96 6 0.000007530 -0.000002101 -0.000011614 + 97 6 -0.000003065 -0.000002632 0.000002151 + 98 6 -0.000002833 -0.000003358 0.000007507 + 99 6 -0.000001326 -0.000007690 -0.000003128 + 100 1 -0.000002396 -0.000000350 0.000003110 + 101 6 -0.000003409 0.000001632 -0.000002395 + 102 1 -0.000002880 -0.000002777 0.000000056 + 103 6 -0.000002366 0.000008027 0.000001079 + 104 6 -0.000002276 -0.000007454 0.000000004 + 105 1 0.000000751 -0.000000604 0.000000980 + 106 6 0.000000002 -0.000003156 0.000000341 + 107 1 -0.000001066 -0.000001319 0.000001128 + 108 6 0.000001998 0.000002602 0.000001172 + 109 6 0.000001500 -0.000002035 -0.000000954 + 110 1 -0.000000027 0.000000792 0.000000982 + 111 1 0.000000648 -0.000001398 0.000000279 + 112 1 0.000002670 0.000000584 0.000001299 + 113 6 -0.000014514 0.000013082 -0.000009308 + 114 1 0.000000232 0.000004988 0.000000271 + 115 16 -0.000002669 -0.000010266 0.000011587 + 116 6 0.003934850 0.010467938 0.005779718 + 117 1 0.000000311 -0.000005124 -0.000004539 + 118 8 -0.000016526 -0.000001840 -0.000001320 + 119 6 -0.003889540 -0.010483977 -0.005822688 + 120 1 -0.000004510 -0.000006798 0.000008577 + 121 6 0.003143578 0.014910890 0.002193063 + 122 6 0.000013361 0.000000508 -0.000005053 + 123 1 -0.000003203 -0.000002325 -0.000001251 + 124 1 -0.000004866 0.000000568 0.000003372 + 125 1 -0.000002218 -0.000000711 -0.000003329 + 126 6 -0.000047301 -0.000017919 0.000018801 + 127 1 0.000005173 -0.000001450 -0.000000176 + 128 1 -0.028974456 -0.010888353 -0.008061906 + 129 1 0.000010981 0.000009747 0.000000062 + 130 1 0.000001497 0.000013493 0.000008292 + 131 6 0.000002567 0.000001244 -0.000000306 + 132 6 0.000000877 -0.000000067 -0.000001572 + 133 1 0.000002378 -0.000002026 -0.000000025 + 134 1 0.000000108 -0.000000084 0.000000133 + 135 6 0.000002046 0.000000839 0.000001899 + 136 6 -0.000001683 -0.000001414 -0.000000960 + 137 1 0.000000110 0.000001303 -0.000000208 + 138 1 -0.000000460 0.000000367 0.000000143 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028974456 RMS 0.002354835 + Leave Link 716 at Thu Oct 7 19:40:16 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + GSVD: received Info= 1 from GESDD. + Internal Forces: Max 0.022495201 RMS 0.001083881 + Search for a local minimum. + Step number 68 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .12145D-04 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 68 + DE= 4.28D-07 DEPred=-9.18D-08 R=-4.66D+00 + Trust test=-4.66D+00 RLast= 8.77D-03 DXMaxT set to 5.00D-02 + ITU= -1 -1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 1 + ITU= 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 -1 + ITU= 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00179 0.00186 0.00243 0.00269 0.00272 + Eigenvalues --- 0.00290 0.00329 0.00364 0.00453 0.00474 + Eigenvalues --- 0.00497 0.00536 0.00587 0.00597 0.00660 + Eigenvalues --- 0.00689 0.00704 0.00819 0.00916 0.00933 + Eigenvalues --- 0.00951 0.01058 0.01116 0.01236 0.01368 + Eigenvalues --- 0.01383 0.01432 0.01473 0.01520 0.01561 + Eigenvalues --- 0.01638 0.01720 0.01760 0.01784 0.01794 + Eigenvalues --- 0.01799 0.01817 0.01849 0.01870 0.01893 + Eigenvalues --- 0.01896 0.01919 0.01963 0.01990 0.02000 + Eigenvalues --- 0.02005 0.02011 0.02026 0.02036 0.02053 + Eigenvalues --- 0.02075 0.02082 0.02104 0.02110 0.02118 + Eigenvalues --- 0.02124 0.02127 0.02137 0.02139 0.02149 + Eigenvalues --- 0.02153 0.02161 0.02164 0.02168 0.02171 + Eigenvalues --- 0.02177 0.02181 0.02195 0.02202 0.02243 + Eigenvalues --- 0.02256 0.02266 0.02286 0.02312 0.02355 + Eigenvalues --- 0.02666 0.02718 0.02757 0.03003 0.03060 + Eigenvalues --- 0.03149 0.03180 0.03327 0.03610 0.03644 + Eigenvalues --- 0.03731 0.03902 0.03955 0.04155 0.04249 + Eigenvalues --- 0.04329 0.04390 0.04593 0.04704 0.04725 + Eigenvalues --- 0.04794 0.04811 0.04871 0.04902 0.04961 + Eigenvalues --- 0.05016 0.05084 0.05125 0.05172 0.05255 + Eigenvalues --- 0.05311 0.05354 0.05369 0.05391 0.05417 + Eigenvalues --- 0.05439 0.05455 0.05483 0.05512 0.05544 + Eigenvalues --- 0.05574 0.05594 0.05622 0.05669 0.05694 + Eigenvalues --- 0.05733 0.05755 0.05789 0.05805 0.05819 + Eigenvalues --- 0.05866 0.05943 0.06069 0.06192 0.06327 + Eigenvalues --- 0.06438 0.06591 0.06674 0.06859 0.06892 + Eigenvalues --- 0.06988 0.07071 0.07140 0.07419 0.07573 + Eigenvalues --- 0.07635 0.07942 0.07953 0.07961 0.08189 + Eigenvalues --- 0.08320 0.08425 0.08502 0.08618 0.08861 + Eigenvalues --- 0.09307 0.09344 0.09730 0.09824 0.10752 + Eigenvalues --- 0.10912 0.11060 0.11244 0.11667 0.11885 + Eigenvalues --- 0.12009 0.12259 0.13462 0.13641 0.13752 + Eigenvalues --- 0.14440 0.15008 0.15341 0.15697 0.15749 + Eigenvalues --- 0.15832 0.15909 0.15951 0.15966 0.15978 + Eigenvalues --- 0.15983 0.15985 0.15988 0.15990 0.15994 + Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 + Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16008 0.16009 0.16013 0.16016 + Eigenvalues --- 0.16018 0.16023 0.16026 0.16046 0.16049 + Eigenvalues --- 0.16062 0.16071 0.16095 0.16114 0.16211 + Eigenvalues --- 0.16464 0.16868 0.17309 0.18343 0.18787 + Eigenvalues --- 0.19000 0.19241 0.20025 0.20097 0.20639 + Eigenvalues --- 0.21103 0.21572 0.21928 0.21974 0.22000 + Eigenvalues --- 0.22011 0.22266 0.22317 0.22425 0.22612 + Eigenvalues --- 0.22700 0.22842 0.23213 0.23314 0.23568 + Eigenvalues --- 0.23614 0.23821 0.23966 0.24323 0.24355 + Eigenvalues --- 0.24631 0.24711 0.24739 0.24826 0.24938 + Eigenvalues --- 0.24947 0.25066 0.25263 0.25347 0.25564 + Eigenvalues --- 0.26074 0.26516 0.26638 0.26975 0.27452 + Eigenvalues --- 0.27819 0.28449 0.28541 0.28573 0.28680 + Eigenvalues --- 0.28843 0.28875 0.29052 0.29299 0.29378 + Eigenvalues --- 0.29459 0.29621 0.30174 0.30629 0.30863 + Eigenvalues --- 0.31142 0.31797 0.32597 0.32921 0.33164 + Eigenvalues --- 0.33521 0.33529 0.33602 0.33648 0.33712 + Eigenvalues --- 0.33775 0.33858 0.33876 0.33886 0.33897 + Eigenvalues --- 0.33909 0.33915 0.33926 0.33931 0.33946 + Eigenvalues --- 0.33950 0.33957 0.34009 0.34011 0.34020 + Eigenvalues --- 0.34022 0.34048 0.34056 0.34089 0.34105 + Eigenvalues --- 0.34114 0.34123 0.34133 0.34151 0.34161 + Eigenvalues --- 0.34181 0.34207 0.34213 0.34262 0.34307 + Eigenvalues --- 0.34317 0.34345 0.34352 0.34361 0.34415 + Eigenvalues --- 0.34529 0.34564 0.34624 0.34663 0.34760 + Eigenvalues --- 0.34804 0.34887 0.34888 0.34899 0.34902 + Eigenvalues --- 0.34927 0.34973 0.34983 0.34989 0.35007 + Eigenvalues --- 0.35014 0.35016 0.35046 0.35079 0.35110 + Eigenvalues --- 0.35119 0.35170 0.35232 0.35326 0.35481 + Eigenvalues --- 0.35527 0.35577 0.35591 0.35964 0.36182 + Eigenvalues --- 0.36534 0.36609 0.36761 0.36844 0.37181 + Eigenvalues --- 0.37635 0.38729 0.39129 0.39477 0.39754 + Eigenvalues --- 0.39876 0.40243 0.40300 0.40570 0.40797 + Eigenvalues --- 0.40940 0.41150 0.41821 0.41866 0.42026 + Eigenvalues --- 0.42184 0.42551 0.42737 0.42778 0.43088 + Eigenvalues --- 0.43314 0.44177 0.44623 0.44736 0.45039 + Eigenvalues --- 0.45930 0.46466 0.46919 0.47256 0.47658 + Eigenvalues --- 0.47855 0.47931 0.48271 0.48885 0.49025 + Eigenvalues --- 0.49142 0.49170 0.49668 0.50061 0.52062 + Eigenvalues --- 0.53782 0.54754 0.55507 0.56296 0.58147 + Eigenvalues --- 0.61801 0.77311 0.87515 0.95325 1.04830 + Eigenvalues --- 1.64498 2.55634 4.12783 6.08954 17.77994 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 + RFO step: Lambda=-1.18301943D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 4.28D-07 SmlDif= 1.00D-05 + NRisDI= 2 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.1352751730D-03 NUsed=10 OKEnD=T EnDIS=T + InvSVX: RCond= 1.67D-08 Info= 0 Equed=N FErr= 6.45D-12 BErr= 8.07D-17 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 2.09D-08 Info= 0 Equed=N FErr= 4.22D-12 BErr= 6.15D-17 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 2.41D-08 Info= 0 Equed=N FErr= 3.47D-12 BErr= 4.43D-17 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 6.39D-08 Info= 0 Equed=N FErr= 6.85D-13 BErr= 6.33D-17 + DIIS inversion failure, remove point 7. + InvSVX: RCond= 7.79D-08 Info= 0 Equed=N FErr= 5.66D-13 BErr= 4.04D-17 + DIIS inversion failure, remove point 6. + InvSVX: RCond= 9.99D-08 Info= 0 Equed=N FErr= 3.86D-13 BErr= 7.12D-17 + DIIS inversion failure, remove point 5. + InvSVX: RCond= 6.94D-07 Info= 0 Equed=N FErr= 4.37D-14 BErr= 6.26D-17 + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21567716 -3705.21568066 -3705.21568387 -3705.21568538 -3705.21568611 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 -3705.21568606 + Point number 1 has energy -0.3705215677D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568066 -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 + Energies = -3705.21568705 -3705.21568696 -3705.21568649 -3705.21568606 + Point number 1 has energy -0.3705215681D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 + Energies = -3705.21568696 -3705.21568649 -3705.21568606 + Point number 1 has energy -0.3705215684D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 + Energies = -3705.21568649 -3705.21568606 + Point number 1 has energy -0.3705215685D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Energies = -3705.21568606 + Point number 1 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 -3705.21568606 + Point number 4 has energy -0.3705215686D+04 and has been removed + EnCoef did 22 forward-backward iterations + IWarn = 0 + DidBck=T Rises=T En-DIIS coefs: 0.15043 0.00000 0.36955 0.13949 0.34053 + En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00129715 RMS(Int)= 0.00000060 + Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 + Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 + ITry= 1 IFail=0 DXMaxC= 8.95D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 -0.00002 0.00000 0.00000 0.00000 2.63167 + R2 2.64307 0.00005 -0.00001 0.00000 -0.00001 2.64305 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64097 -0.00006 -0.00002 0.00000 -0.00002 2.64096 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 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C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.95D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.128307 -5.518702 -2.070223 + 2 6 0 -3.425005 -4.462148 -2.927574 + 3 6 0 -2.776970 -3.235408 -2.759462 + 4 6 0 -1.821327 -3.055237 -1.751037 + 5 6 0 -1.556573 -4.120957 -0.884685 + 6 6 0 -2.204096 -5.344796 -1.034947 + 7 1 0 -3.633952 -6.474058 -2.199425 + 8 1 0 -4.162343 -4.560538 -3.721440 + 9 1 0 -0.833212 -3.971462 -0.089383 + 10 1 0 -1.984819 -6.163232 -0.351739 + 11 8 0 -3.112661 -2.202277 -3.596642 + 12 6 0 -3.087199 -0.930336 -2.927076 + 13 1 0 -3.774746 -0.975159 -2.073844 + 14 1 0 -3.462615 -0.200733 -3.649111 + 15 17 0 -1.462420 1.968290 -3.766679 + 16 6 0 -1.062691 3.134677 0.298072 + 17 7 0 -2.207608 2.564253 -0.151943 + 18 1 0 -2.207552 2.189310 -1.095756 + 19 7 0 -0.039071 3.090188 -0.594269 + 20 1 0 -0.278802 2.675311 -1.492252 + 21 6 0 1.057728 4.054524 -0.683430 + 22 6 0 0.827470 4.901430 -1.949427 + 23 1 0 0.989358 4.693970 0.197218 + 24 6 0 3.580604 4.264769 -1.157583 + 25 6 0 1.989085 5.831693 -2.286820 + 26 1 0 0.661937 4.222078 -2.800469 + 27 1 0 -0.106894 5.461248 -1.813980 + 28 6 0 3.277109 5.025966 -2.444970 + 29 1 0 4.485079 3.652627 -1.261715 + 30 1 0 3.791462 4.986998 -0.359990 + 31 1 0 1.759410 6.388666 -3.204475 + 32 1 0 2.116676 6.578284 -1.487710 + 33 1 0 4.122253 5.680917 -2.693523 + 34 1 0 3.167818 4.319372 -3.282820 + 35 6 0 -3.362411 2.268019 0.674393 + 36 1 0 -3.295316 2.942962 1.527462 + 37 6 0 -3.246908 0.811281 1.141186 + 38 6 0 -4.697382 2.589107 -0.066509 + 39 6 0 -5.868365 2.300949 0.885146 + 40 1 0 -5.908803 1.243129 1.174607 + 41 1 0 -5.799576 2.906401 1.797875 + 42 1 0 -6.817759 2.547014 0.393146 + 43 6 0 -4.871462 1.759773 -1.346114 + 44 1 0 -4.061098 1.930995 -2.066276 + 45 1 0 -4.913187 0.688735 -1.127140 + 46 1 0 -5.806851 2.046409 -1.844208 + 47 6 0 -4.684024 4.085314 -0.417614 + 48 1 0 -4.557419 4.702040 0.481618 + 49 1 0 -3.867616 4.325821 -1.108456 + 50 1 0 -5.630299 4.367818 -0.896740 + 51 8 0 -2.959479 -0.066123 0.309723 + 52 6 0 -3.338677 -0.882391 2.932273 + 53 6 0 -3.653080 1.499220 3.531512 + 54 6 0 -3.695368 -0.715852 4.434825 + 55 6 0 -3.288936 0.711920 4.788118 + 56 1 0 -4.703921 1.815515 3.554002 + 57 1 0 -3.019936 2.379501 3.386775 + 58 1 0 -4.780475 -0.837281 4.555995 + 59 1 0 -3.200605 -1.479224 5.042867 + 60 1 0 -3.807821 1.095828 5.672907 + 61 1 0 -2.211811 0.776083 4.980340 + 62 7 0 -3.443532 0.524918 2.439507 + 63 6 0 -4.367063 -1.784754 2.241210 + 64 1 0 -4.086744 -2.002175 1.208397 + 65 1 0 -4.471187 -2.726302 2.792207 + 66 1 0 -5.343457 -1.286101 2.248388 + 67 6 0 -1.897303 -1.378088 2.784431 + 68 6 0 -1.621051 -2.718071 2.613985 + 69 6 0 -0.808315 -0.467603 2.896573 + 70 6 0 -0.289266 -3.205332 2.578223 + 71 1 0 -2.424896 -3.440143 2.497637 + 72 6 0 0.492835 -0.907954 2.892492 + 73 1 0 -0.997266 0.600096 2.968318 + 74 6 0 0.793589 -2.287604 2.747605 + 75 1 0 1.308181 -0.191289 2.983089 + 76 7 0 2.790565 2.676774 0.541177 + 77 6 0 3.256504 1.375905 0.601232 + 78 6 0 2.968771 3.292676 1.788424 + 79 6 0 3.718850 1.154889 1.899544 + 80 6 0 3.516471 2.358912 2.633459 + 81 1 0 3.783723 2.521105 3.670803 + 82 6 0 2.624669 4.706610 2.124611 + 83 1 0 3.004334 4.917692 3.130012 + 84 1 0 3.078336 5.435350 1.442705 + 85 1 0 1.540851 4.870269 2.135518 + 86 6 0 4.428524 -0.008184 2.434864 + 87 8 0 4.861403 -0.846963 1.469122 + 88 6 0 5.581006 -2.033592 1.865208 + 89 1 0 6.598118 -1.739627 2.155381 + 90 1 0 5.100627 -2.472741 2.746188 + 91 6 0 5.572719 -2.968871 0.677341 + 92 1 0 6.131053 -3.882418 0.917088 + 93 1 0 4.547025 -3.242704 0.406086 + 94 1 0 6.038222 -2.494243 -0.194867 + 95 8 0 4.637550 -0.201474 3.622539 + 96 6 0 3.222009 0.396486 -0.501135 + 97 6 0 2.522564 -0.779691 -0.314375 + 98 6 0 4.008668 0.551375 -1.676615 + 99 6 0 2.610776 -1.846802 -1.237290 + 100 1 0 1.901318 -0.909545 0.564363 + 101 6 0 4.084342 -0.453474 -2.612219 + 102 1 0 4.583005 1.463910 -1.819785 + 103 6 0 1.947984 -3.082433 -1.009729 + 104 6 0 3.398505 -1.683256 -2.420489 + 105 1 0 4.693346 -0.323092 -3.505721 + 106 6 0 2.039427 -4.103988 -1.925825 + 107 1 0 1.364213 -3.195171 -0.101555 + 108 6 0 3.465816 -2.754470 -3.350772 + 109 6 0 2.798342 -3.935456 -3.110839 + 110 1 0 1.518460 -5.042535 -1.746742 + 111 1 0 4.057869 -2.629332 -4.256576 + 112 1 0 2.857055 -4.749279 -3.831617 + 113 6 0 2.427959 3.342161 -0.720175 + 114 1 0 2.338502 2.538110 -1.458293 + 115 16 0 -0.930208 3.829903 1.841709 + 116 6 0 -1.000159 -1.784784 -1.671555 + 117 1 0 -0.051254 -1.999205 -2.178093 + 118 8 0 -0.631422 -1.442477 -0.356748 + 119 6 0 -1.705005 -0.556184 -2.415687 + 120 1 0 -1.846003 0.177841 -1.622509 + 121 6 0 -0.756073 0.018016 -3.438809 + 122 6 0 -0.718896 -0.627732 -4.793567 + 123 1 0 -0.057260 -0.080515 -5.472210 + 124 1 0 -0.305361 -1.638820 -4.656351 + 125 1 0 -1.709550 -0.732616 -5.242054 + 126 6 0 0.585449 0.501251 -2.929346 + 127 1 0 1.422350 -0.076405 -3.330814 + 128 1 0 0.541000 1.523476 -3.321199 + 129 1 0 0.637535 0.508256 -1.838301 + 130 1 0 -1.433533 -1.128416 0.111273 + 131 6 0 2.123146 -2.782628 2.746526 + 132 6 0 2.376436 -4.120331 2.547344 + 133 1 0 2.936523 -2.083844 2.914534 + 134 1 0 3.400640 -4.487767 2.540051 + 135 6 0 0.004120 -4.581328 2.377237 + 136 6 0 1.306801 -5.027147 2.351623 + 137 1 0 -0.820313 -5.280591 2.242665 + 138 1 0 1.518625 -6.082403 2.189194 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374271 0.0355147 0.0301321 + Leave Link 202 at Thu Oct 7 19:40:19 2021, MaxMem= 4294967296 cpu: 5.1 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.6284161776 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034577520 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.2249584256 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7248 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.12D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 634 + GePol: Fraction of low-weight points (<1% of avg) = 8.75% + GePol: Cavity surface area = 895.705 Ang**2 + GePol: Cavity volume = 1287.616 Ang**3 + Leave Link 301 at Thu Oct 7 19:40:19 2021, MaxMem= 4294967296 cpu: 2.9 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1214 1217 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:40:26 2021, MaxMem= 4294967296 cpu: 114.1 elap: 7.2 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:40:28 2021, MaxMem= 4294967296 cpu: 19.5 elap: 1.5 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 -0.000151 0.000060 0.001028 Ang= -0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 19:40:31 2021, MaxMem= 4294967296 cpu: 51.0 elap: 3.3 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157600512. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 4313. + Iteration 1 A*A^-1 deviation from orthogonality is 8.69D-15 for 4313 3425. + Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 4313. + Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3475 969. + E= -3705.21567107566 + DIIS: error= 7.38D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21567107566 IErMin= 1 ErrMin= 7.38D-05 + ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-06 BMatP= 8.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=4.55D-06 MaxDP=3.40D-04 OVMax= 5.40D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.55D-06 CP: 1.00D+00 + E= -3705.21568662785 Delta-E= -0.000015552192 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568662785 IErMin= 2 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 8.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.675D-01 0.107D+01 + Coeff: -0.675D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=7.39D-07 MaxDP=8.41D-05 DE=-1.56D-05 OVMax= 9.68D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.77D-07 CP: 1.00D+00 1.07D+00 + E= -3705.21568670484 Delta-E= -0.000000076987 Rises=F Damp=F + DIIS: error= 8.77D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568670484 IErMin= 3 ErrMin= 8.77D-06 + ErrMax= 8.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-01 0.643D+00 0.403D+00 + Coeff: -0.461D-01 0.643D+00 0.403D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.76D-07 MaxDP=7.75D-05 DE=-7.70D-08 OVMax= 8.91D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.53D-07 CP: 1.00D+00 1.08D+00 5.96D-01 + E= -3705.21568682235 Delta-E= -0.000000117518 Rises=F Damp=F + DIIS: error= 2.35D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568682235 IErMin= 4 ErrMin= 2.35D-06 + ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.154D+00 0.217D+00 0.641D+00 + Coeff: -0.122D-01 0.154D+00 0.217D+00 0.641D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.14D-07 MaxDP=2.43D-05 DE=-1.18D-07 OVMax= 3.54D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.69D-08 CP: 1.00D+00 1.08D+00 6.48D-01 8.07D-01 + E= -3705.21568682713 Delta-E= -0.000000004780 Rises=F Damp=F + DIIS: error= 9.51D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568682713 IErMin= 5 ErrMin= 9.51D-07 + ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 9.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-02 0.137D-01 0.861D-01 0.412D+00 0.489D+00 + Coeff: -0.173D-02 0.137D-01 0.861D-01 0.412D+00 0.489D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.22D-08 MaxDP=9.43D-06 DE=-4.78D-09 OVMax= 1.49D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.79D-08 CP: 1.00D+00 1.08D+00 6.65D-01 8.66D-01 5.89D-01 + E= -3705.21568683031 Delta-E= -0.000000003176 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568683031 IErMin= 6 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.453D-03-0.114D-01 0.201D-01 0.140D+00 0.253D+00 0.598D+00 + Coeff: 0.453D-03-0.114D-01 0.201D-01 0.140D+00 0.253D+00 0.598D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.50D-08 MaxDP=2.23D-06 DE=-3.18D-09 OVMax= 3.69D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.80D-09 CP: 1.00D+00 1.08D+00 6.68D-01 8.75D-01 6.21D-01 + CP: 5.92D-01 + E= -3705.21568682994 Delta-E= 0.000000000371 Rises=F Damp=F + DIIS: error= 8.11D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -3705.21568683031 IErMin= 7 ErrMin= 8.11D-08 + ErrMax= 8.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.43D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.436D-03-0.833D-02 0.337D-02 0.418D-01 0.102D+00 0.355D+00 + Coeff-Com: 0.506D+00 + Coeff: 0.436D-03-0.833D-02 0.337D-02 0.418D-01 0.102D+00 0.355D+00 + Coeff: 0.506D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.21D-09 MaxDP=5.58D-07 DE= 3.71D-10 OVMax= 1.49D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568683 A.U. after 7 cycles + NFock= 7 Conv=0.52D-08 -V/T= 2.0042 + KE= 3.689844059206D+03 PE=-3.518970293868D+04 EE= 1.453041823422D+04 + Leave Link 502 at Thu Oct 7 19:50:44 2021, MaxMem= 4294967296 cpu: 9597.4 elap: 612.8 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 273 + Leave Link 701 at Thu Oct 7 19:51:02 2021, MaxMem= 4294967296 cpu: 274.0 elap: 17.5 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 19:51:02 2021, MaxMem= 4294967296 cpu: 1.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 19:54:08 2021, MaxMem= 4294967296 cpu: 2940.0 elap: 185.7 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54395982D+00 2.28309764D-02-1.49324427D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000000093 0.000000358 -0.000002409 + 2 6 -0.000000634 0.000003227 0.000002577 + 3 6 0.000005633 0.000003303 0.000004922 + 4 6 0.000005718 0.000000225 -0.000000936 + 5 6 -0.000002949 0.000002337 -0.000002306 + 6 6 0.000000454 -0.000002039 -0.000002725 + 7 1 0.000000662 -0.000000071 -0.000000872 + 8 1 0.000001365 -0.000000332 -0.000001046 + 9 1 -0.000000480 -0.000000060 -0.000000081 + 10 1 0.000001163 -0.000000364 -0.000003140 + 11 8 0.000004585 -0.000001710 -0.000006117 + 12 6 -0.000007399 -0.000009458 -0.000017571 + 13 1 -0.000008129 -0.000002811 -0.000006382 + 14 1 -0.000001172 -0.000003605 0.000002338 + 15 17 0.025848315 -0.003985879 0.005909597 + 16 6 -0.000046389 -0.000016330 -0.000010409 + 17 7 0.000002854 0.000036929 0.000015264 + 18 1 0.000009559 -0.000013689 -0.000002841 + 19 7 0.000019932 0.000014977 0.000000853 + 20 1 0.000004549 -0.000003528 0.000000279 + 21 6 -0.000004773 -0.000011664 -0.000010100 + 22 6 0.000002696 0.000003539 0.000005041 + 23 1 -0.000000517 0.000000959 0.000000129 + 24 6 -0.000002506 0.000002279 0.000003765 + 25 6 0.000001269 -0.000001512 0.000001635 + 26 1 0.000000115 -0.000004378 0.000002515 + 27 1 0.000000445 -0.000001153 -0.000001117 + 28 6 -0.000000677 -0.000001826 -0.000000619 + 29 1 -0.000000264 -0.000000930 0.000000623 + 30 1 -0.000001625 -0.000001894 0.000004257 + 31 1 0.000000560 -0.000000741 0.000000086 + 32 1 -0.000001087 -0.000000937 0.000000596 + 33 1 -0.000000898 -0.000001844 0.000000809 + 34 1 -0.000000003 0.000000468 0.000001393 + 35 6 -0.000012953 -0.000023567 -0.000005637 + 36 1 0.000012929 0.000004875 -0.000003660 + 37 6 0.000009809 0.000021251 0.000013823 + 38 6 0.000006693 -0.000003483 0.000002151 + 39 6 -0.000005704 -0.000003543 0.000004859 + 40 1 -0.000001606 -0.000002120 -0.000003531 + 41 1 -0.000003047 0.000000378 -0.000003807 + 42 1 -0.000000714 -0.000000198 -0.000001167 + 43 6 -0.000002881 0.000001384 -0.000000997 + 44 1 0.000008756 -0.000001068 -0.000003641 + 45 1 0.000002638 0.000004454 -0.000001350 + 46 1 0.000001050 0.000002062 0.000000600 + 47 6 -0.000003825 0.000005222 0.000001769 + 48 1 -0.000000637 0.000000907 -0.000001330 + 49 1 0.000002566 0.000000244 -0.000001030 + 50 1 0.000000423 -0.000000337 -0.000002165 + 51 8 0.000047182 0.000014632 -0.000028840 + 52 6 -0.000011224 0.000000449 0.000002894 + 53 6 0.000009924 0.000005642 -0.000000875 + 54 6 0.000003079 0.000005023 -0.000000635 + 55 6 -0.000006351 0.000000196 0.000004440 + 56 1 0.000000518 0.000002220 0.000000130 + 57 1 -0.000004500 -0.000000724 0.000004615 + 58 1 -0.000003634 -0.000000916 -0.000002658 + 59 1 -0.000003459 0.000001673 -0.000000858 + 60 1 0.000000764 0.000001573 -0.000001608 + 61 1 -0.000000377 0.000001977 -0.000002628 + 62 7 -0.000016589 -0.000008376 0.000002207 + 63 6 0.000007677 0.000003819 -0.000000708 + 64 1 -0.000000996 -0.000000331 0.000002251 + 65 1 0.000000599 0.000001732 0.000000897 + 66 1 0.000000014 0.000000638 -0.000001290 + 67 6 0.000008778 -0.000005541 -0.000003923 + 68 6 -0.000007960 -0.000004596 0.000000521 + 69 6 0.000004528 0.000003609 0.000001861 + 70 6 0.000001712 0.000002189 -0.000000559 + 71 1 -0.000004081 0.000000400 0.000000251 + 72 6 -0.000002937 0.000000744 -0.000001929 + 73 1 0.000001475 0.000004354 0.000001893 + 74 6 -0.000000083 -0.000003105 -0.000000221 + 75 1 0.000001007 0.000002165 0.000000446 + 76 7 -0.000003363 -0.000006524 -0.000008293 + 77 6 -0.000002794 0.000010079 0.000005989 + 78 6 0.000000612 -0.000002430 -0.000005644 + 79 6 -0.000004552 -0.000002705 -0.000006107 + 80 6 -0.000003522 0.000002729 0.000004398 + 81 1 0.000002625 -0.000000857 -0.000000128 + 82 6 -0.000001557 -0.000000534 -0.000002759 + 83 1 -0.000003442 0.000001225 0.000001884 + 84 1 0.000003636 -0.000001559 0.000000140 + 85 1 0.000000168 0.000001375 0.000002512 + 86 6 -0.000008657 0.000005360 0.000003331 + 87 8 0.000007930 -0.000003988 0.000003232 + 88 6 -0.000005536 -0.000000365 0.000000089 + 89 1 0.000001271 0.000000466 -0.000001176 + 90 1 -0.000001829 -0.000002048 0.000001853 + 91 6 -0.000000673 -0.000003587 0.000001573 + 92 1 0.000001723 0.000000161 0.000000664 + 93 1 0.000000987 -0.000001137 -0.000000918 + 94 1 0.000001723 -0.000000178 0.000000951 + 95 8 0.000001493 0.000001186 -0.000000249 + 96 6 0.000000238 -0.000011967 0.000009821 + 97 6 -0.000000716 0.000003763 -0.000010610 + 98 6 -0.000003739 0.000001371 -0.000003713 + 99 6 -0.000000101 0.000001735 0.000009053 + 100 1 0.000000673 0.000001049 0.000005996 + 101 6 -0.000001975 -0.000003455 0.000000287 + 102 1 0.000001427 -0.000000413 0.000001410 + 103 6 0.000006182 -0.000006829 0.000002320 + 104 6 0.000005613 0.000003234 -0.000004136 + 105 1 0.000002089 -0.000000167 0.000002107 + 106 6 0.000001915 0.000003998 -0.000000404 + 107 1 -0.000001653 0.000003150 0.000007158 + 108 6 -0.000001445 -0.000004722 0.000000397 + 109 6 0.000000604 0.000001247 0.000000647 + 110 1 0.000000804 -0.000001502 -0.000001026 + 111 1 0.000002403 0.000000166 0.000001751 + 112 1 0.000000492 -0.000001481 -0.000000515 + 113 6 0.000008101 0.000006825 0.000009628 + 114 1 -0.000003048 -0.000001393 -0.000002045 + 115 16 -0.000003609 0.000002442 -0.000005202 + 116 6 0.003960819 0.010480030 0.005815317 + 117 1 -0.000002678 0.000001302 0.000001010 + 118 8 0.000013317 -0.000027566 -0.000034848 + 119 6 -0.003954044 -0.010429899 -0.005759712 + 120 1 0.000004957 -0.000006094 0.000009179 + 121 6 0.003142833 0.014889403 0.002140716 + 122 6 -0.000016229 -0.000007038 0.000002728 + 123 1 0.000007319 0.000002957 0.000001961 + 124 1 0.000006021 0.000003169 -0.000003012 + 125 1 0.000005115 -0.000000631 0.000000647 + 126 6 0.000041448 0.000031179 -0.000012604 + 127 1 -0.000010295 -0.000004229 0.000013035 + 128 1 -0.028991104 -0.010918851 -0.008065785 + 129 1 -0.000014868 -0.000016012 0.000004058 + 130 1 -0.000065506 -0.000027925 0.000014494 + 131 6 -0.000000474 -0.000001849 -0.000007169 + 132 6 -0.000000744 0.000000893 -0.000002367 + 133 1 0.000005680 -0.000002450 0.000001816 + 134 1 -0.000001185 0.000000041 0.000000611 + 135 6 -0.000000492 0.000001112 -0.000002557 + 136 6 -0.000000176 0.000001174 0.000000576 + 137 1 0.000000156 0.000000066 -0.000000002 + 138 1 0.000000784 -0.000000252 -0.000000923 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028991104 RMS 0.002355391 + Leave Link 716 at Thu Oct 7 19:54:08 2021, MaxMem= 4294967296 cpu: 4.9 elap: 0.6 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022503160 RMS 0.001083837 + Search for a local minimum. + Step number 69 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .86916D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 68 + 69 + DE= -7.72D-07 DEPred=-3.37D-07 R= 2.29D+00 + Trust test= 2.29D+00 RLast= 1.34D-02 DXMaxT set to 5.00D-02 + ITU= 0 -1 -1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 1 + ITU= 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 0 + ITU= -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00176 0.00195 0.00252 0.00270 0.00273 + Eigenvalues --- 0.00312 0.00339 0.00352 0.00450 0.00470 + Eigenvalues --- 0.00499 0.00532 0.00565 0.00608 0.00658 + Eigenvalues --- 0.00689 0.00742 0.00809 0.00916 0.00947 + Eigenvalues --- 0.00964 0.01060 0.01095 0.01221 0.01350 + Eigenvalues --- 0.01377 0.01435 0.01470 0.01521 0.01570 + Eigenvalues --- 0.01622 0.01718 0.01759 0.01784 0.01794 + Eigenvalues --- 0.01799 0.01819 0.01848 0.01873 0.01895 + Eigenvalues --- 0.01902 0.01916 0.01962 0.01992 0.01999 + Eigenvalues --- 0.02006 0.02012 0.02027 0.02040 0.02054 + Eigenvalues --- 0.02072 0.02082 0.02101 0.02108 0.02120 + Eigenvalues --- 0.02124 0.02127 0.02137 0.02139 0.02149 + Eigenvalues --- 0.02153 0.02161 0.02164 0.02168 0.02171 + Eigenvalues --- 0.02177 0.02181 0.02192 0.02199 0.02244 + Eigenvalues --- 0.02258 0.02272 0.02280 0.02296 0.02327 + Eigenvalues --- 0.02668 0.02731 0.02741 0.03007 0.03061 + Eigenvalues --- 0.03150 0.03234 0.03308 0.03608 0.03658 + Eigenvalues --- 0.03754 0.03892 0.03957 0.04190 0.04247 + Eigenvalues --- 0.04333 0.04416 0.04603 0.04707 0.04713 + Eigenvalues --- 0.04786 0.04814 0.04872 0.04898 0.04926 + Eigenvalues --- 0.05030 0.05088 0.05136 0.05184 0.05265 + Eigenvalues --- 0.05304 0.05341 0.05368 0.05384 0.05413 + Eigenvalues --- 0.05437 0.05459 0.05478 0.05536 0.05547 + Eigenvalues --- 0.05572 0.05593 0.05625 0.05653 0.05696 + Eigenvalues --- 0.05704 0.05755 0.05791 0.05802 0.05830 + Eigenvalues --- 0.05869 0.05945 0.06072 0.06184 0.06287 + Eigenvalues --- 0.06445 0.06584 0.06752 0.06873 0.06904 + Eigenvalues --- 0.06989 0.07067 0.07144 0.07409 0.07559 + Eigenvalues --- 0.07605 0.07942 0.07953 0.07966 0.08192 + Eigenvalues --- 0.08317 0.08424 0.08501 0.08631 0.08860 + Eigenvalues --- 0.09266 0.09362 0.09731 0.09809 0.10772 + Eigenvalues --- 0.10945 0.11052 0.11244 0.11676 0.11872 + Eigenvalues --- 0.12007 0.12243 0.13435 0.13590 0.13751 + Eigenvalues --- 0.14450 0.15011 0.15333 0.15699 0.15726 + Eigenvalues --- 0.15799 0.15883 0.15949 0.15963 0.15977 + Eigenvalues --- 0.15981 0.15985 0.15987 0.15990 0.15994 + Eigenvalues --- 0.15995 0.15997 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16007 0.16010 0.16011 0.16014 + Eigenvalues --- 0.16017 0.16021 0.16030 0.16033 0.16049 + Eigenvalues --- 0.16065 0.16068 0.16099 0.16114 0.16170 + Eigenvalues --- 0.16482 0.16836 0.17041 0.18347 0.18716 + Eigenvalues --- 0.18790 0.19120 0.20003 0.20092 0.20681 + Eigenvalues --- 0.21086 0.21576 0.21924 0.21978 0.21999 + Eigenvalues --- 0.22012 0.22265 0.22322 0.22433 0.22608 + Eigenvalues --- 0.22700 0.22850 0.23192 0.23314 0.23563 + Eigenvalues --- 0.23642 0.23823 0.24004 0.24321 0.24357 + Eigenvalues --- 0.24627 0.24702 0.24741 0.24820 0.24935 + Eigenvalues --- 0.24947 0.25065 0.25233 0.25371 0.25574 + Eigenvalues --- 0.26064 0.26545 0.26689 0.26972 0.27449 + Eigenvalues --- 0.27805 0.28466 0.28537 0.28573 0.28683 + Eigenvalues --- 0.28839 0.28880 0.29049 0.29304 0.29378 + Eigenvalues --- 0.29456 0.29623 0.30145 0.30497 0.30789 + Eigenvalues --- 0.31141 0.31797 0.32623 0.32968 0.33165 + Eigenvalues --- 0.33521 0.33529 0.33599 0.33644 0.33707 + Eigenvalues --- 0.33777 0.33865 0.33877 0.33886 0.33898 + Eigenvalues --- 0.33909 0.33920 0.33926 0.33932 0.33948 + Eigenvalues --- 0.33951 0.33957 0.34009 0.34011 0.34021 + Eigenvalues --- 0.34022 0.34050 0.34056 0.34091 0.34105 + Eigenvalues --- 0.34111 0.34123 0.34134 0.34151 0.34161 + Eigenvalues --- 0.34181 0.34207 0.34213 0.34264 0.34307 + Eigenvalues --- 0.34314 0.34346 0.34352 0.34373 0.34418 + Eigenvalues --- 0.34535 0.34561 0.34605 0.34636 0.34765 + Eigenvalues --- 0.34800 0.34885 0.34889 0.34900 0.34904 + Eigenvalues --- 0.34927 0.34975 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35014 0.35016 0.35045 0.35074 0.35100 + Eigenvalues --- 0.35119 0.35173 0.35260 0.35328 0.35462 + Eigenvalues --- 0.35526 0.35572 0.35591 0.35931 0.36210 + Eigenvalues --- 0.36516 0.36559 0.36734 0.36830 0.37183 + Eigenvalues --- 0.37648 0.38733 0.39133 0.39485 0.39763 + Eigenvalues --- 0.39875 0.40226 0.40252 0.40542 0.40799 + Eigenvalues --- 0.40941 0.41182 0.41844 0.41873 0.42026 + Eigenvalues --- 0.42185 0.42554 0.42735 0.42787 0.43047 + Eigenvalues --- 0.43283 0.44126 0.44570 0.44718 0.45096 + Eigenvalues --- 0.45949 0.46462 0.46914 0.47190 0.47670 + Eigenvalues --- 0.47851 0.47935 0.48272 0.48871 0.49026 + Eigenvalues --- 0.49118 0.49157 0.49666 0.50162 0.52179 + Eigenvalues --- 0.53769 0.54701 0.55405 0.56274 0.58248 + Eigenvalues --- 0.61814 0.76348 0.85751 0.95331 1.07546 + Eigenvalues --- 1.70070 2.54518 4.13506 6.25655 17.68192 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 + RFO step: Lambda=-1.68569773D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= -7.72D-07 SmlDif= 1.00D-05 + NRisDI= 3 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.3807674231D-03 NUsed=10 OKEnD=T EnDIS=T + InvSVX: RCond= 1.29D-11 Info= 0 Equed=N FErr= 2.90D-09 BErr= 1.72D-16 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 1.44D-11 Info= 0 Equed=N FErr= 2.56D-09 BErr= 8.29D-17 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 1.73D-11 Info= 0 Equed=N FErr= 2.30D-09 BErr= 2.11D-16 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 2.01D-11 Info= 0 Equed=N FErr= 1.92D-09 BErr= 1.27D-16 + DIIS inversion failure, remove point 7. + InvSVX: RCond= 2.35D-11 Info= 0 Equed=N FErr= 1.69D-09 BErr= 8.26D-17 + DIIS inversion failure, remove point 6. + InvSVX: RCond= 4.43D-08 Info= 0 Equed=N FErr= 1.02D-12 BErr= 5.36D-17 + DIIS inversion failure, remove point 5. + InvSVX: RCond= 1.09D-06 Info= 0 Equed=N FErr= 2.44D-14 BErr= 5.49D-17 + RFO-DIIS uses 4 points instead of 10 + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568066 -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 + Energies = -3705.21568705 -3705.21568696 -3705.21568649 -3705.21568606 -3705.21568683 + Point number 1 has energy -0.3705215681D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 + Energies = -3705.21568696 -3705.21568649 -3705.21568606 -3705.21568683 + Point number 1 has energy -0.3705215684D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 + Energies = -3705.21568649 -3705.21568606 -3705.21568683 + Point number 1 has energy -0.3705215685D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Energies = -3705.21568606 -3705.21568683 + Point number 6 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Energies = -3705.21568683 + Point number 1 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 -3705.21568683 + Point number 4 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568683 + Point number 1 has energy -0.3705215687D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568705 -3705.21568696 -3705.21568683 + Point number 2 has energy -0.3705215687D+04 and has been removed + IWarn = 0 + DidBck=T Rises=T RFO-DIIS coefs: 0.31390 0.31996 1.49954 -1.13340 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00104432 RMS(Int)= 0.00000060 + Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000048 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 + Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 + ITry= 1 IFail=0 DXMaxC= 6.85D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 -0.00001 0.00001 -0.00001 0.00000 2.63167 + R2 2.64305 0.00005 0.00001 0.00001 0.00001 2.64307 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64096 -0.00006 0.00001 0.00001 0.00002 2.64097 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64739 -0.00057 0.00000 -0.00001 -0.00002 2.64738 + R7 2.59169 -0.00083 -0.00009 0.00001 -0.00008 2.59161 + R8 2.64320 0.00002 0.00003 0.00001 0.00003 2.64323 + R9 2.86260 0.00024 0.00002 0.00000 0.00002 2.86261 + R10 2.63184 0.00006 -0.00001 0.00000 -0.00001 2.63183 + R11 2.05112 0.00000 0.00000 0.00000 0.00001 2.05112 + R12 2.05685 0.00000 0.00001 0.00000 0.00001 2.05685 + R13 2.71674 -0.00038 0.00003 -0.00003 0.00000 2.71674 + R14 2.07245 0.00000 -0.00003 0.00000 -0.00002 2.07242 + R15 2.06542 0.00000 -0.00001 0.00000 -0.00001 2.06541 + R16 2.87336 0.00040 -0.00006 0.00002 -0.00004 2.87332 + R17 5.43013 -0.00525 -0.00020 0.00004 -0.00015 5.42997 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01654 0.00421 0.00020 0.00015 0.00035 5.01688 + R20 3.96843 0.02250 0.00000 0.00000 0.00000 3.96843 + R21 2.56247 0.00003 0.00013 -0.00004 0.00009 2.56256 + R22 2.56756 -0.00002 -0.00012 0.00006 -0.00006 2.56750 + R23 3.20903 0.00001 0.00002 -0.00003 -0.00001 3.20902 + R24 1.91913 0.00000 0.00002 0.00000 0.00002 1.91915 + R25 2.74118 0.00001 0.00001 0.00000 0.00001 2.74120 + R26 1.92341 0.00000 0.00003 -0.00001 0.00002 1.92343 + R27 2.76499 0.00000 -0.00001 0.00003 0.00002 2.76501 + R28 2.91105 0.00000 0.00007 -0.00001 0.00005 2.91110 + R29 2.06067 0.00000 0.00001 0.00000 0.00001 2.06069 + R30 2.91921 0.00000 -0.00006 -0.00002 -0.00008 2.91913 + R31 2.88366 0.00000 -0.00002 0.00000 -0.00002 2.88364 + R32 2.08144 0.00000 0.00001 -0.00001 0.00001 2.08145 + R33 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 + R34 2.88386 0.00000 -0.00003 0.00001 -0.00002 2.88384 + R35 2.07323 0.00000 -0.00001 0.00000 0.00000 2.07322 + R36 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 + R37 2.90988 0.00000 0.00004 0.00000 0.00003 2.90992 + R38 2.88653 0.00000 0.00000 0.00000 0.00000 2.88653 + R39 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08146 0.00000 0.00000 0.00000 0.00000 2.08145 + R43 2.05952 0.00000 0.00001 0.00000 0.00001 2.05953 + R44 2.89894 -0.00001 -0.00011 0.00005 -0.00006 2.89888 + R45 2.94832 0.00001 0.00008 -0.00002 0.00005 2.94838 + R46 2.34797 0.00000 -0.00006 0.00000 -0.00006 2.34791 + R47 2.53977 -0.00001 0.00000 0.00000 0.00000 2.53977 + R48 2.90298 -0.00001 -0.00004 0.00001 -0.00002 2.90296 + R49 2.90028 0.00000 -0.00003 0.00000 -0.00002 2.90025 + R50 2.90434 0.00000 0.00003 -0.00002 0.00001 2.90435 + R51 2.07389 0.00000 0.00001 0.00000 0.00000 2.07389 + R52 2.07386 0.00000 0.00001 0.00000 0.00001 2.07387 + R53 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 + R54 2.07409 -0.00001 -0.00003 0.00001 -0.00002 2.07407 + R55 2.06734 0.00000 -0.00001 -0.00001 -0.00001 2.06733 + R56 2.07458 0.00000 0.00001 0.00000 0.00001 2.07459 + R57 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 + R58 2.07150 0.00000 -0.00001 0.00000 -0.00001 2.07148 + R59 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 + R60 3.53352 0.00006 0.00432 -0.00009 0.00423 3.53775 + R61 2.93524 0.00000 0.00005 0.00001 0.00005 2.93529 + R62 2.82470 0.00000 -0.00007 0.00001 -0.00006 2.82464 + R63 2.89653 0.00001 0.00004 -0.00001 0.00003 2.89656 + R64 2.89389 -0.00001 -0.00006 0.00002 -0.00004 2.89385 + R65 2.88547 -0.00001 -0.00002 0.00000 -0.00002 2.88545 + R66 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 + R67 2.06725 0.00000 0.00001 -0.00001 0.00000 2.06726 + R68 2.79376 0.00000 -0.00003 -0.00001 -0.00004 2.79372 + R69 2.88364 0.00000 0.00003 0.00000 0.00002 2.88366 + R70 2.07602 0.00000 -0.00002 0.00000 -0.00002 2.07600 + R71 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 + R72 2.06964 0.00000 0.00001 0.00000 0.00001 2.06965 + R73 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 + R74 2.06366 0.00000 0.00002 0.00000 0.00002 2.06368 + R75 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 + R76 2.07186 0.00000 0.00000 0.00000 0.00000 2.07186 + R77 2.60544 0.00000 0.00001 0.00000 0.00000 2.60544 + R78 2.69076 0.00000 0.00001 0.00001 0.00002 2.69077 + R79 2.68072 0.00000 -0.00002 0.00001 -0.00002 2.68070 + R80 2.05372 0.00000 0.00000 0.00000 0.00000 2.05371 + R81 2.59582 0.00000 0.00001 0.00000 0.00001 2.59583 + R82 2.05349 0.00000 0.00002 0.00000 0.00001 2.05350 + R83 2.70138 0.00000 -0.00001 0.00000 -0.00001 2.70137 + R84 2.68570 0.00000 -0.00001 0.00000 -0.00001 2.68568 + R85 2.68240 0.00000 0.00002 0.00000 0.00002 2.68242 + R86 2.05851 0.00000 0.00000 0.00000 0.00001 2.05851 + R87 2.68100 0.00000 0.00000 0.00000 0.00000 2.68099 + R88 2.61368 -0.00001 -0.00003 0.00000 -0.00003 2.61365 + R89 2.65015 0.00000 -0.00001 0.00001 0.00000 2.65015 + R90 2.78068 0.00000 0.00005 -0.00002 0.00003 2.78071 + R91 2.63766 0.00001 0.00004 -0.00001 0.00004 2.63769 + R92 2.78737 0.00001 0.00004 0.00000 0.00004 2.78741 + R93 2.59518 0.00000 -0.00001 0.00000 -0.00001 2.59516 + R94 2.82237 0.00000 0.00001 0.00000 0.00000 2.82237 + R95 2.69195 0.00001 0.00001 0.00000 0.00001 2.69197 + R96 2.76633 0.00000 -0.00003 0.00000 -0.00003 2.76631 + R97 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 + R98 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 + R99 2.07170 0.00000 -0.00001 0.00000 -0.00001 2.07169 + R100 2.07144 0.00000 0.00001 0.00000 0.00001 2.07145 + R101 2.55189 0.00000 0.00000 0.00000 0.00000 2.55190 + R102 2.30796 0.00000 0.00001 0.00000 0.00000 2.30797 + R103 2.72724 0.00000 0.00001 -0.00001 0.00000 2.72723 + R104 2.07451 0.00000 -0.00001 0.00000 -0.00001 2.07451 + R105 2.06987 0.00000 0.00000 0.00001 0.00001 2.06988 + R106 2.85708 0.00000 0.00000 0.00000 0.00000 2.85708 + R107 2.07335 0.00000 -0.00001 0.00000 -0.00001 2.07335 + R108 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 + R109 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 + R110 2.60994 0.00000 0.00000 -0.00001 -0.00001 2.60993 + R111 2.68885 0.00000 -0.00001 0.00000 0.00000 2.68884 + R112 2.67133 0.00001 0.00002 0.00000 0.00002 2.67135 + R113 2.04841 0.00000 -0.00001 0.00000 -0.00001 2.04840 + R114 2.59850 0.00000 0.00000 -0.00001 0.00000 2.59850 + R115 2.05545 0.00000 -0.00001 0.00000 -0.00001 2.05544 + R116 2.68438 0.00000 0.00002 -0.00001 0.00001 2.68440 + R117 2.70384 0.00000 -0.00002 0.00000 -0.00003 2.70382 + R118 2.68547 0.00000 -0.00002 0.00000 -0.00001 2.68546 + R119 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 + R120 2.59875 0.00000 -0.00002 0.00000 -0.00001 2.59874 + R121 2.05127 -0.00001 -0.00001 0.00001 0.00000 2.05126 + R122 2.68411 0.00000 0.00002 0.00000 0.00002 2.68413 + R123 2.67822 0.00000 0.00000 0.00000 0.00000 2.67823 + R124 2.05655 0.00000 0.00001 0.00000 0.00000 2.05655 + R125 2.60331 0.00000 -0.00001 0.00000 -0.00001 2.60330 + R126 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 + R127 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 + R128 2.06950 0.00000 -0.00001 0.00000 -0.00001 2.06949 + R129 2.07266 0.00000 0.00001 -0.00001 0.00000 2.07266 + R130 2.66033 0.00003 0.00013 -0.00001 0.00012 2.66044 + R131 3.02356 -0.01170 0.00000 0.00000 0.00000 3.02356 + R132 1.85257 -0.00001 -0.00020 0.00001 -0.00019 1.85237 + R133 2.05955 -0.00001 0.00000 0.00000 -0.00001 2.05954 + R134 2.85152 0.00294 -0.00023 0.00009 -0.00014 2.85138 + R135 2.83695 0.00000 0.00005 -0.00001 0.00004 2.83699 + R136 2.86139 0.00323 -0.00007 0.00007 -0.00001 2.86138 + R137 2.06816 0.00000 -0.00002 0.00000 -0.00001 2.06815 + R138 2.08054 0.00000 -0.00003 0.00001 -0.00002 2.08052 + R139 2.06451 0.00000 0.00003 -0.00001 0.00002 2.06453 + R140 2.06600 0.00001 0.00010 -0.00001 0.00009 2.06609 + R141 2.07050 -0.00297 -0.00005 0.00002 -0.00003 2.07047 + R142 2.06417 0.00000 -0.00001 0.00001 0.00000 2.06417 + R143 2.60020 0.00000 0.00000 0.00000 0.00000 2.60020 + R144 2.05112 -0.00001 -0.00002 0.00000 -0.00002 2.05110 + R145 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 + R146 2.67564 0.00000 0.00000 0.00000 0.00000 2.67564 + R147 2.60233 0.00000 -0.00001 0.00000 0.00000 2.60233 + R148 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 + R149 2.05696 0.00000 0.00000 0.00000 0.00000 2.05696 + A1 2.09687 -0.00006 0.00003 -0.00001 0.00002 2.09690 + A2 2.08723 0.00003 -0.00002 0.00000 -0.00002 2.08722 + A3 2.09890 0.00003 -0.00001 0.00000 -0.00001 2.09889 + A4 2.08646 -0.00018 -0.00001 0.00000 0.00000 2.08646 + A5 2.12353 0.00009 -0.00002 0.00000 -0.00001 2.12352 + A6 2.07309 0.00009 0.00002 -0.00001 0.00001 2.07310 + A7 2.11272 0.00037 -0.00002 0.00000 -0.00002 2.11271 + A8 2.06498 0.00071 0.00004 -0.00002 0.00002 2.06500 + A9 2.10538 -0.00108 -0.00002 0.00002 0.00000 2.10538 + A10 2.06801 -0.00012 0.00002 -0.00001 0.00001 2.06802 + A11 2.11228 -0.00002 0.00010 0.00000 0.00011 2.11239 + A12 2.09891 0.00014 -0.00012 0.00000 -0.00012 2.09879 + A13 2.11146 -0.00002 0.00000 0.00000 0.00000 2.11146 + A14 2.06581 0.00001 0.00002 0.00001 0.00003 2.06584 + A15 2.10591 0.00001 -0.00002 -0.00001 -0.00003 2.10588 + A16 2.09019 0.00001 -0.00003 0.00000 -0.00003 2.09016 + A17 2.09931 0.00000 0.00002 0.00000 0.00002 2.09933 + A18 2.09367 -0.00001 0.00001 0.00000 0.00000 2.09367 + A19 1.95826 -0.00111 0.00005 0.00000 0.00006 1.95832 + A20 1.89134 0.00011 0.00004 0.00000 0.00004 1.89138 + A21 1.85130 -0.00018 -0.00014 0.00003 -0.00010 1.85120 + A22 1.97191 0.00010 0.00015 -0.00001 0.00014 1.97205 + A23 1.90277 0.00002 0.00017 -0.00002 0.00015 1.90292 + A24 1.89472 -0.00012 -0.00029 0.00003 -0.00026 1.89446 + A25 1.94997 0.00007 0.00008 -0.00003 0.00005 1.95002 + A26 0.96590 0.00119 -0.00007 0.00003 -0.00004 0.96585 + A27 1.98709 -0.00001 -0.00006 0.00003 -0.00002 1.98707 + A28 2.14096 0.00001 -0.00006 0.00000 -0.00006 2.14090 + A29 2.15512 0.00000 0.00012 -0.00003 0.00008 2.15520 + A30 2.05295 0.00000 -0.00005 0.00004 -0.00001 2.05294 + A31 2.17612 0.00001 0.00006 -0.00005 0.00000 2.17612 + A32 2.04212 -0.00002 -0.00038 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-0.00004 0.00758 + Item Value Threshold Converged? + Maximum Force 0.000069 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.006846 0.001800 NO + RMS Displacement 0.001044 0.001200 YES + Predicted change in Energy=-4.135720D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 19:54:51 2021, MaxMem= 4294967296 cpu: 495.4 elap: 43.0 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 2.99D-03 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.115953 -5.525640 -2.069466 + 2 6 0 -3.415776 -4.469409 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2.542560 + 135 6 0 0.013696 -4.580090 2.378403 + 136 6 0 1.317339 -5.023122 2.353456 + 137 1 0 -0.809187 -5.281161 2.243750 + 138 1 0 1.531486 -6.077986 2.191515 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374300 0.0355101 0.0301318 + Leave Link 202 at Thu Oct 7 19:54:52 2021, MaxMem= 4294967296 cpu: 4.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from rwf: (5D, 7F) + No pseudopotential information found on rwf file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.5004373992 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034453211 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.0969920781 Hartrees. + No density basis found on file 724. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7241 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 625 + GePol: Fraction of low-weight points (<1% of avg) = 8.63% + GePol: Cavity surface area = 895.778 Ang**2 + GePol: Cavity volume = 1287.731 Ang**3 + Leave Link 301 at Thu Oct 7 19:54:52 2021, MaxMem= 4294967296 cpu: 5.5 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1217 1218 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 19:55:16 2021, MaxMem= 4294967296 cpu: 346.6 elap: 23.4 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 19:55:18 2021, MaxMem= 4294967296 cpu: 22.8 elap: 1.8 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999999 0.000104 0.000010 -0.001049 Ang= 0.12 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 19:55:25 2021, MaxMem= 4294967296 cpu: 105.4 elap: 7.1 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157296243. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.97D-14 for 4304. + Iteration 1 A*A^-1 deviation from orthogonality is 7.15D-15 for 4313 3427. + Iteration 1 A^-1*A deviation from unit magnitude is 1.97D-14 for 4304. + Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 6767 1735. + E= -3705.21567611325 + DIIS: error= 5.30D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21567611325 IErMin= 1 ErrMin= 5.30D-05 + ErrMax= 5.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 5.52D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.516 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=3.06D-04 OVMax= 3.74D-04 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.68D-06 CP: 1.00D+00 + E= -3705.21568581544 Delta-E= -0.000009702191 Rises=F Damp=F + DIIS: error= 9.20D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -3705.21568581544 IErMin= 2 ErrMin= 9.20D-06 + ErrMax= 9.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 5.52D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.672D-01 0.107D+01 + Coeff: -0.672D-01 0.107D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=5.88D-07 MaxDP=8.12D-05 DE=-9.70D-06 OVMax= 7.77D-05 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.43D-07 CP: 1.00D+00 1.06D+00 + E= -3705.21568585551 Delta-E= -0.000000040076 Rises=F Damp=F + DIIS: error= 8.60D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -3705.21568585551 IErMin= 3 ErrMin= 8.60D-06 + ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 7.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.468D-01 0.648D+00 0.398D+00 + Coeff: -0.468D-01 0.648D+00 0.398D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=7.38D-05 DE=-4.01D-08 OVMax= 8.22D-05 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.04D-07 CP: 1.00D+00 1.07D+00 5.94D-01 + E= -3705.21568593624 Delta-E= -0.000000080723 Rises=F Damp=F + DIIS: error= 2.14D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -3705.21568593624 IErMin= 4 ErrMin= 2.14D-06 + ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 7.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.129D-01 0.165D+00 0.217D+00 0.631D+00 + Coeff: -0.129D-01 0.165D+00 0.217D+00 0.631D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=9.34D-08 MaxDP=2.11D-05 DE=-8.07D-08 OVMax= 3.08D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.99D-08 CP: 1.00D+00 1.08D+00 6.37D-01 7.98D-01 + E= -3705.21568594138 Delta-E= -0.000000005144 Rises=F Damp=F + DIIS: error= 7.59D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -3705.21568594138 IErMin= 5 ErrMin= 7.59D-07 + ErrMax= 7.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 6.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D-02 0.235D-01 0.873D-01 0.401D+00 0.490D+00 + Coeff: -0.234D-02 0.235D-01 0.873D-01 0.401D+00 0.490D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.19D-08 MaxDP=7.78D-06 DE=-5.14D-09 OVMax= 1.21D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.33D-08 CP: 1.00D+00 1.08D+00 6.56D-01 8.54D-01 6.08D-01 + E= -3705.21568594323 Delta-E= -0.000000001852 Rises=F Damp=F + DIIS: error= 1.42D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -3705.21568594323 IErMin= 6 ErrMin= 1.42D-07 + ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-11 BMatP= 1.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-03-0.996D-02 0.175D-01 0.125D+00 0.247D+00 0.621D+00 + Coeff: 0.383D-03-0.996D-02 0.175D-01 0.125D+00 0.247D+00 0.621D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=1.22D-08 MaxDP=1.60D-06 DE=-1.85D-09 OVMax= 2.85D-06 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.23D-09 CP: 1.00D+00 1.08D+00 6.59D-01 8.65D-01 6.42D-01 + CP: 6.15D-01 + E= -3705.21568594288 Delta-E= 0.000000000353 Rises=F Damp=F + DIIS: error= 6.53D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 6 EnMin= -3705.21568594323 IErMin= 7 ErrMin= 6.53D-08 + ErrMax= 6.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 8.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D-03-0.841D-02 0.237D-02 0.373D-01 0.102D+00 0.370D+00 + Coeff-Com: 0.496D+00 + Coeff: 0.443D-03-0.841D-02 0.237D-02 0.373D-01 0.102D+00 0.370D+00 + Coeff: 0.496D+00 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=4.42D-09 MaxDP=4.35D-07 DE= 3.53D-10 OVMax= 1.19D-06 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568594 A.U. after 7 cycles + NFock= 7 Conv=0.44D-08 -V/T= 2.0042 + KE= 3.689844024525D+03 PE=-3.518944511194D+04 EE= 1.453028840940D+04 + Leave Link 502 at Thu Oct 7 20:05:45 2021, MaxMem= 4294967296 cpu: 9660.4 elap: 620.0 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + GePol: Maximum number of non-zero 1st derivatives = 274 + Leave Link 701 at Thu Oct 7 20:06:02 2021, MaxMem= 4294967296 cpu: 265.8 elap: 16.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Oct 7 20:06:02 2021, MaxMem= 4294967296 cpu: 2.4 elap: 0.3 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Leave Link 703 at Thu Oct 7 20:09:01 2021, MaxMem= 4294967296 cpu: 2845.8 elap: 178.8 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54499140D+00 1.84946332D-02-1.49412796D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001687 0.000001520 0.000002061 + 2 6 0.000002157 -0.000001750 -0.000002349 + 3 6 -0.000001753 -0.000002322 -0.000004160 + 4 6 -0.000001554 0.000001023 -0.000002554 + 5 6 0.000003287 -0.000000407 0.000000006 + 6 6 0.000000370 0.000001420 -0.000000959 + 7 1 0.000001390 0.000000457 -0.000001641 + 8 1 0.000001234 0.000000979 -0.000001235 + 9 1 0.000002282 0.000000552 -0.000000409 + 10 1 0.000001011 0.000000867 0.000000421 + 11 8 -0.000001012 0.000002637 0.000000467 + 12 6 0.000002081 0.000002055 0.000005578 + 13 1 0.000002759 0.000001903 -0.000000010 + 14 1 0.000000952 0.000001348 -0.000001485 + 15 17 0.025840724 -0.003993766 0.005882350 + 16 6 0.000012745 0.000003069 -0.000003011 + 17 7 0.000004204 -0.000000056 0.000006610 + 18 1 -0.000003510 0.000002652 0.000000656 + 19 7 -0.000011493 -0.000015536 0.000003131 + 20 1 0.000000150 0.000002922 -0.000002435 + 21 6 -0.000000164 0.000013523 0.000004962 + 22 6 0.000001826 -0.000003149 -0.000002730 + 23 1 -0.000000889 -0.000001388 0.000000243 + 24 6 -0.000000383 -0.000001540 0.000000425 + 25 6 -0.000001332 0.000000221 0.000000012 + 26 1 -0.000000532 0.000001718 -0.000000069 + 27 1 -0.000000688 0.000000326 0.000001349 + 28 6 -0.000000212 -0.000000239 0.000002109 + 29 1 -0.000000125 -0.000000674 0.000001584 + 30 1 -0.000000187 -0.000000295 0.000000535 + 31 1 -0.000000143 -0.000000579 0.000001264 + 32 1 -0.000000451 -0.000000372 0.000001277 + 33 1 0.000000103 -0.000000383 0.000001409 + 34 1 0.000000281 -0.000000811 0.000001079 + 35 6 0.000005388 0.000008314 -0.000005465 + 36 1 -0.000003732 -0.000000844 -0.000000770 + 37 6 -0.000015363 0.000006109 0.000002712 + 38 6 -0.000003499 0.000001044 -0.000000790 + 39 6 -0.000000522 0.000001043 -0.000003672 + 40 1 -0.000000431 0.000000765 -0.000000702 + 41 1 -0.000000315 0.000000761 -0.000000715 + 42 1 -0.000000418 0.000000954 -0.000001038 + 43 6 0.000001365 -0.000001084 -0.000002496 + 44 1 0.000002101 0.000001189 -0.000004017 + 45 1 -0.000000270 -0.000001548 -0.000001032 + 46 1 -0.000000102 -0.000000164 -0.000001852 + 47 6 0.000000245 -0.000000201 -0.000000540 + 48 1 -0.000000706 0.000000595 -0.000000434 + 49 1 -0.000000668 0.000000331 -0.000000484 + 50 1 -0.000000381 0.000000802 -0.000000754 + 51 8 0.000019421 -0.000006246 0.000010260 + 52 6 0.000002853 -0.000000600 -0.000000363 + 53 6 -0.000003890 -0.000001282 -0.000000203 + 54 6 -0.000005255 -0.000000541 -0.000001820 + 55 6 0.000002490 0.000001223 -0.000002457 + 56 1 -0.000000386 -0.000000089 -0.000001348 + 57 1 -0.000000100 0.000000730 -0.000001054 + 58 1 0.000000365 0.000001689 -0.000000112 + 59 1 0.000000222 0.000000338 -0.000000938 + 60 1 -0.000002640 0.000000753 -0.000000301 + 61 1 -0.000001714 -0.000000210 0.000000554 + 62 7 0.000007667 0.000004888 -0.000003843 + 63 6 -0.000002439 -0.000001800 -0.000001078 + 64 1 0.000000465 0.000000564 -0.000002436 + 65 1 -0.000000097 0.000000743 -0.000002058 + 66 1 -0.000000437 0.000000940 -0.000001323 + 67 6 -0.000003802 0.000003083 -0.000001885 + 68 6 0.000002526 0.000001697 -0.000000980 + 69 6 -0.000001149 -0.000001705 -0.000000937 + 70 6 -0.000000704 -0.000000676 -0.000000442 + 71 1 0.000000453 0.000001017 -0.000001345 + 72 6 0.000000965 -0.000000419 0.000000013 + 73 1 -0.000001617 -0.000000135 -0.000000381 + 74 6 -0.000000737 0.000001741 -0.000000230 + 75 1 -0.000001205 -0.000000250 0.000000368 + 76 7 0.000012554 -0.000000709 0.000005467 + 77 6 -0.000007532 -0.000004214 -0.000002757 + 78 6 -0.000008124 0.000000904 0.000000804 + 79 6 -0.000001242 0.000000701 0.000004839 + 80 6 -0.000000352 0.000001605 0.000000703 + 81 1 -0.000003347 -0.000000407 0.000001273 + 82 6 0.000001368 -0.000000710 -0.000000071 + 83 1 -0.000001726 -0.000000516 0.000001158 + 84 1 -0.000000814 0.000000491 0.000001178 + 85 1 -0.000000473 -0.000001110 0.000000971 + 86 6 0.000013058 -0.000006665 0.000000493 + 87 8 -0.000001968 0.000000518 0.000000280 + 88 6 0.000000547 0.000001518 0.000001905 + 89 1 -0.000000680 -0.000002182 0.000000969 + 90 1 0.000000903 0.000000708 0.000000812 + 91 6 0.000002075 -0.000000397 -0.000000236 + 92 1 -0.000000610 -0.000000471 0.000001222 + 93 1 0.000001321 -0.000001216 0.000000973 + 94 1 0.000000301 -0.000000026 0.000001040 + 95 8 -0.000005565 0.000000265 0.000001234 + 96 6 0.000001692 -0.000001641 -0.000002267 + 97 6 -0.000001284 -0.000000160 0.000000771 + 98 6 -0.000002438 -0.000002355 0.000000719 + 99 6 0.000000031 -0.000001844 -0.000001735 + 100 1 -0.000002036 -0.000000691 0.000001144 + 101 6 -0.000001464 -0.000000884 -0.000000884 + 102 1 -0.000000068 -0.000000580 0.000000803 + 103 6 -0.000002331 0.000002066 -0.000000957 + 104 6 -0.000000805 -0.000003028 0.000001398 + 105 1 0.000000389 -0.000000778 0.000000959 + 106 6 -0.000000015 -0.000001941 -0.000000207 + 107 1 -0.000000686 -0.000001145 0.000000181 + 108 6 0.000001824 0.000001253 0.000000624 + 109 6 0.000001690 -0.000001184 -0.000000386 + 110 1 0.000001026 0.000000411 0.000000352 + 111 1 0.000000743 -0.000001151 0.000000453 + 112 1 0.000001879 -0.000000058 0.000000687 + 113 6 -0.000006468 0.000001171 -0.000002470 + 114 1 0.000001156 0.000001686 0.000001171 + 115 16 -0.000000880 -0.000004210 0.000003652 + 116 6 0.003927849 0.010465785 0.005794781 + 117 1 0.000002874 0.000000233 0.000001022 + 118 8 -0.000010566 0.000000646 0.000000128 + 119 6 -0.003912435 -0.010474006 -0.005810741 + 120 1 -0.000002626 0.000001956 -0.000000804 + 121 6 0.003134243 0.014891300 0.002189748 + 122 6 0.000008614 0.000000240 -0.000002456 + 123 1 -0.000001008 -0.000000920 -0.000000299 + 124 1 -0.000002141 -0.000000895 0.000001131 + 125 1 -0.000000729 -0.000000650 -0.000001040 + 126 6 -0.000009743 -0.000007475 0.000004135 + 127 1 0.000005987 0.000004951 -0.000000612 + 128 1 -0.028977900 -0.010900764 -0.008056940 + 129 1 0.000005037 0.000002698 0.000000016 + 130 1 -0.000003417 0.000002826 -0.000003419 + 131 6 -0.000000074 0.000000162 0.000000877 + 132 6 0.000000201 0.000000366 0.000000522 + 133 1 -0.000004217 0.000001052 -0.000000774 + 134 1 -0.000000717 0.000000028 0.000000372 + 135 6 0.000000600 -0.000000378 0.000000919 + 136 6 0.000000000 -0.000000409 -0.000000288 + 137 1 -0.000000168 0.000000602 -0.000000753 + 138 1 -0.000000080 0.000000181 0.000000119 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028977900 RMS 0.002354687 + Leave Link 716 at Thu Oct 7 20:09:01 2021, MaxMem= 4294967296 cpu: 2.6 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.022495431 RMS 0.001083732 + Search for a local minimum. + Step number 70 out of a maximum of 828 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .73903D-05 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 39 40 41 42 43 + 44 45 46 47 48 + 49 50 51 52 53 + 54 55 56 57 58 + 59 60 61 62 63 + 64 65 66 67 68 + 69 70 + DE= 8.87D-07 DEPred=-4.14D-07 R=-2.14D+00 + Trust test=-2.14D+00 RLast= 1.05D-02 DXMaxT set to 5.00D-02 + ITU= -1 0 -1 -1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 + ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 -1 0 -1 1 0 -1 + ITU= 1 1 0 -1 1 0 0 -1 1 0 0 -1 -1 1 1 0 0 1 1 -1 + ITU= 0 -1 0 1 0 1 0 0 -1 0 + Eigenvalues --- 0.00175 0.00193 0.00250 0.00271 0.00273 + Eigenvalues --- 0.00314 0.00338 0.00370 0.00451 0.00469 + Eigenvalues --- 0.00506 0.00534 0.00571 0.00610 0.00673 + Eigenvalues --- 0.00688 0.00717 0.00815 0.00919 0.00953 + Eigenvalues --- 0.00970 0.01060 0.01064 0.01226 0.01332 + Eigenvalues --- 0.01384 0.01429 0.01473 0.01521 0.01560 + Eigenvalues --- 0.01616 0.01714 0.01760 0.01784 0.01794 + Eigenvalues --- 0.01799 0.01819 0.01849 0.01873 0.01890 + Eigenvalues --- 0.01903 0.01913 0.01959 0.01992 0.02000 + Eigenvalues --- 0.02005 0.02012 0.02027 0.02043 0.02052 + Eigenvalues --- 0.02071 0.02081 0.02102 0.02109 0.02119 + Eigenvalues --- 0.02123 0.02124 0.02135 0.02139 0.02149 + Eigenvalues --- 0.02153 0.02162 0.02162 0.02168 0.02171 + Eigenvalues --- 0.02176 0.02181 0.02187 0.02199 0.02242 + Eigenvalues --- 0.02249 0.02260 0.02279 0.02302 0.02410 + Eigenvalues --- 0.02687 0.02730 0.02788 0.03004 0.03087 + Eigenvalues --- 0.03152 0.03197 0.03318 0.03608 0.03657 + Eigenvalues --- 0.03761 0.03933 0.03960 0.04200 0.04251 + Eigenvalues --- 0.04351 0.04422 0.04602 0.04697 0.04726 + Eigenvalues --- 0.04793 0.04815 0.04871 0.04904 0.04954 + Eigenvalues --- 0.05019 0.05089 0.05134 0.05169 0.05259 + Eigenvalues --- 0.05286 0.05331 0.05369 0.05388 0.05415 + Eigenvalues --- 0.05436 0.05462 0.05501 0.05541 0.05548 + Eigenvalues --- 0.05572 0.05604 0.05614 0.05675 0.05698 + Eigenvalues --- 0.05747 0.05772 0.05798 0.05823 0.05837 + Eigenvalues --- 0.05876 0.05976 0.06092 0.06221 0.06268 + Eigenvalues --- 0.06452 0.06587 0.06755 0.06873 0.06912 + Eigenvalues --- 0.06989 0.07071 0.07147 0.07350 0.07552 + Eigenvalues --- 0.07609 0.07939 0.07953 0.07965 0.08234 + Eigenvalues --- 0.08330 0.08424 0.08501 0.08667 0.08868 + Eigenvalues --- 0.09273 0.09358 0.09735 0.09804 0.10809 + Eigenvalues --- 0.10958 0.11042 0.11243 0.11675 0.11877 + Eigenvalues --- 0.12007 0.12235 0.13540 0.13625 0.13747 + Eigenvalues --- 0.14451 0.14985 0.15363 0.15674 0.15725 + Eigenvalues --- 0.15836 0.15867 0.15948 0.15959 0.15975 + Eigenvalues --- 0.15983 0.15985 0.15988 0.15990 0.15993 + Eigenvalues --- 0.15995 0.15996 0.15997 0.15998 0.15999 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 + Eigenvalues --- 0.16004 0.16006 0.16008 0.16010 0.16014 + Eigenvalues --- 0.16018 0.16021 0.16029 0.16032 0.16049 + Eigenvalues --- 0.16062 0.16066 0.16099 0.16105 0.16314 + Eigenvalues --- 0.16475 0.16835 0.16977 0.18356 0.18665 + Eigenvalues --- 0.18918 0.19325 0.20032 0.20089 0.20730 + Eigenvalues --- 0.21091 0.21583 0.21930 0.21986 0.21998 + Eigenvalues --- 0.22015 0.22266 0.22331 0.22426 0.22616 + Eigenvalues --- 0.22700 0.22845 0.23245 0.23337 0.23567 + Eigenvalues --- 0.23660 0.23823 0.24021 0.24318 0.24364 + Eigenvalues --- 0.24637 0.24688 0.24739 0.24808 0.24917 + Eigenvalues --- 0.24947 0.25070 0.25238 0.25361 0.25591 + Eigenvalues --- 0.26268 0.26545 0.26659 0.26982 0.27436 + Eigenvalues --- 0.27795 0.28521 0.28529 0.28575 0.28680 + Eigenvalues --- 0.28838 0.28890 0.29049 0.29305 0.29379 + Eigenvalues --- 0.29447 0.29616 0.30155 0.30386 0.30774 + Eigenvalues --- 0.31140 0.31824 0.32614 0.32989 0.33166 + Eigenvalues --- 0.33521 0.33529 0.33595 0.33644 0.33704 + Eigenvalues --- 0.33778 0.33864 0.33877 0.33887 0.33897 + Eigenvalues --- 0.33909 0.33923 0.33926 0.33932 0.33948 + Eigenvalues --- 0.33951 0.33957 0.34009 0.34011 0.34022 + Eigenvalues --- 0.34023 0.34051 0.34056 0.34093 0.34101 + Eigenvalues --- 0.34110 0.34124 0.34134 0.34153 0.34161 + Eigenvalues --- 0.34181 0.34207 0.34212 0.34263 0.34297 + Eigenvalues --- 0.34311 0.34345 0.34351 0.34386 0.34418 + Eigenvalues --- 0.34542 0.34553 0.34594 0.34633 0.34759 + Eigenvalues --- 0.34800 0.34884 0.34889 0.34900 0.34913 + Eigenvalues --- 0.34927 0.34975 0.34983 0.34989 0.35008 + Eigenvalues --- 0.35014 0.35016 0.35045 0.35072 0.35094 + Eigenvalues --- 0.35119 0.35175 0.35237 0.35331 0.35459 + Eigenvalues --- 0.35536 0.35576 0.35591 0.35893 0.36203 + Eigenvalues --- 0.36479 0.36613 0.36726 0.36871 0.37182 + Eigenvalues --- 0.37749 0.38733 0.39135 0.39469 0.39752 + Eigenvalues --- 0.39882 0.40202 0.40253 0.40542 0.40800 + Eigenvalues --- 0.40932 0.41184 0.41839 0.41869 0.42022 + Eigenvalues --- 0.42183 0.42553 0.42734 0.42778 0.43029 + Eigenvalues --- 0.43271 0.44029 0.44514 0.44691 0.45194 + Eigenvalues --- 0.45944 0.46453 0.46905 0.47141 0.47687 + Eigenvalues --- 0.47850 0.47939 0.48307 0.48809 0.49024 + Eigenvalues --- 0.49102 0.49155 0.49662 0.50160 0.52185 + Eigenvalues --- 0.53828 0.54654 0.55259 0.56237 0.58289 + Eigenvalues --- 0.61422 0.76019 0.86570 0.95333 1.06276 + Eigenvalues --- 1.66847 2.54990 4.09054 6.23097 17.80913 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 + RFO step: Lambda=-1.00599614D-06. + NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 8.87D-07 SmlDif= 1.00D-05 + NRisDI= 4 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 + RMS Error= 0.5028154777D-04 NUsed=10 OKEnD=T EnDIS=T + InvSVX: RCond= 1.28D-11 Info= 0 Equed=N FErr= 3.02D-09 BErr= 1.92D-16 + DIIS inversion failure, remove point 10. + InvSVX: RCond= 1.48D-11 Info= 0 Equed=N FErr= 2.53D-09 BErr= 1.52D-16 + DIIS inversion failure, remove point 9. + InvSVX: RCond= 1.69D-11 Info= 0 Equed=N FErr= 2.12D-09 BErr= 7.40D-17 + DIIS inversion failure, remove point 8. + InvSVX: RCond= 1.94D-11 Info= 0 Equed=N FErr= 1.98D-09 BErr= 1.48D-16 + DIIS inversion failure, remove point 7. + InvSVX: RCond= 4.06D-08 Info= 0 Equed=N FErr= 8.70D-13 BErr= 0.00D+00 + DIIS inversion failure, remove point 6. + InvSVX: RCond= 1.50D-07 Info= 0 Equed=N FErr= 2.12D-14 BErr= 5.18D-17 + RFO-DIIS uses 5 points instead of 10 + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568387 -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 + Energies = -3705.21568696 -3705.21568649 -3705.21568606 -3705.21568683 -3705.21568594 + Point number 1 has energy -0.3705215684D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568538 -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 + Energies = -3705.21568649 -3705.21568606 -3705.21568683 -3705.21568594 + Point number 1 has energy -0.3705215685D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Energies = -3705.21568606 -3705.21568683 -3705.21568594 + Point number 6 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568611 -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 + Energies = -3705.21568683 -3705.21568594 + Point number 1 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568649 -3705.21568683 + Energies = -3705.21568594 + Point number 4 has energy -0.3705215686D+04 and has been removed + EnCoef did 100 forward-backward iterations + IWarn = 2 + Energies = -3705.21568668 -3705.21568705 -3705.21568696 -3705.21568683 -3705.21568594 + Point number 1 has energy -0.3705215687D+04 and has been removed + IWarn = 0 + DidBck=F Rises=T RFO-DIIS coefs: 1.05239 0.05787 -0.01266 0.03791 -0.13551 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00020817 RMS(Int)= 0.00000047 + Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000047 + Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 + ITry= 1 IFail=0 DXMaxC= 1.23D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 -0.00002 0.00000 -0.00001 -0.00001 2.63166 + R2 2.64307 0.00005 0.00000 0.00000 0.00000 2.64307 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64097 -0.00006 0.00000 0.00000 0.00000 2.64097 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64738 -0.00057 0.00000 0.00000 0.00000 2.64738 + R7 2.59161 -0.00082 0.00000 0.00000 0.00000 2.59161 + R8 2.64323 0.00002 0.00000 0.00000 0.00000 2.64323 + R9 2.86261 0.00025 0.00000 0.00000 0.00000 2.86262 + R10 2.63183 0.00006 0.00000 0.00000 0.00000 2.63183 + R11 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 + R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 + R13 2.71674 -0.00038 0.00000 -0.00001 -0.00001 2.71673 + R14 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 + R15 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 + R16 2.87332 0.00042 0.00000 0.00002 0.00002 2.87334 + R17 5.42997 -0.00525 -0.00002 -0.00012 -0.00014 5.42983 + R18 3.96842 -0.00692 0.00000 0.00000 0.00000 3.96842 + R19 5.01688 0.00421 0.00001 -0.00001 -0.00001 5.01687 + R20 3.96843 0.02250 0.00000 0.00000 0.00000 3.96843 + R21 2.56256 0.00001 0.00000 -0.00001 0.00000 2.56256 + R22 2.56750 0.00001 0.00000 0.00002 0.00002 2.56753 + R23 3.20902 0.00000 -0.00001 -0.00001 -0.00002 3.20901 + R24 1.91915 0.00000 0.00000 0.00000 0.00000 1.91915 + R25 2.74120 0.00001 0.00000 0.00001 0.00001 2.74120 + R26 1.92343 0.00000 0.00000 0.00000 0.00000 1.92343 + R27 2.76501 0.00001 0.00001 0.00003 0.00003 2.76504 + R28 2.91110 0.00000 0.00000 -0.00001 -0.00001 2.91109 + R29 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 + R30 2.91913 0.00001 -0.00001 0.00001 0.00000 2.91913 + R31 2.88364 0.00000 0.00000 0.00000 0.00000 2.88364 + R32 2.08145 0.00000 0.00000 0.00000 0.00000 2.08144 + R33 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 + R34 2.88384 0.00000 0.00000 0.00000 0.00000 2.88384 + R35 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 + R36 2.07201 0.00000 0.00000 0.00000 0.00000 2.07201 + R37 2.90992 0.00000 0.00000 0.00000 0.00000 2.90992 + R38 2.88653 0.00000 0.00000 0.00000 0.00000 2.88653 + R39 2.07445 0.00000 0.00000 0.00000 0.00000 2.07445 + R40 2.08063 0.00000 0.00000 0.00000 0.00000 2.08063 + R41 2.07441 0.00000 0.00000 0.00000 0.00000 2.07441 + R42 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 + R43 2.05953 0.00000 0.00000 0.00000 0.00000 2.05953 + R44 2.89888 0.00000 0.00000 0.00001 0.00001 2.89889 + R45 2.94838 0.00000 0.00000 -0.00002 -0.00001 2.94836 + R46 2.34791 0.00001 0.00000 0.00001 0.00000 2.34792 + R47 2.53977 0.00001 -0.00001 0.00001 0.00001 2.53978 + R48 2.90296 0.00000 0.00000 0.00000 0.00000 2.90296 + R49 2.90025 0.00000 0.00000 0.00000 0.00000 2.90025 + R50 2.90435 0.00000 0.00000 0.00000 0.00000 2.90435 + R51 2.07389 0.00000 0.00000 0.00000 0.00000 2.07389 + R52 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 + R53 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 + R54 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 + R55 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 + R56 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 + R57 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 + R58 2.07148 0.00000 0.00000 0.00000 0.00000 2.07148 + R59 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 + R60 3.53775 0.00000 0.00011 0.00007 0.00018 3.53793 + R61 2.93529 0.00000 0.00000 0.00000 0.00000 2.93529 + R62 2.82464 0.00000 0.00000 0.00001 0.00001 2.82465 + R63 2.89656 0.00000 0.00000 0.00000 0.00000 2.89656 + R64 2.89385 0.00000 0.00000 0.00000 0.00000 2.89386 + R65 2.88545 0.00000 0.00000 0.00000 0.00000 2.88545 + R66 2.07424 0.00000 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0.00001 0.00000 -3.12446 + D408 0.00758 0.00000 0.00000 0.00001 0.00001 0.00759 + Item Value Threshold Converged? + Maximum Force 0.000073 0.000450 YES + RMS Force 0.000007 0.000300 YES + Maximum Displacement 0.001229 0.001800 YES + RMS Displacement 0.000208 0.001200 YES + Predicted change in Energy=-2.422686D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3926 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3987 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0886 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3975 -DE/DX = -0.0001 ! + ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4009 -DE/DX = -0.0006 ! + ! R7 R(3,11) 1.3714 -DE/DX = -0.0008 ! + ! R8 R(4,5) 1.3987 -DE/DX = 0.0 ! + ! R9 R(4,116) 1.5148 -DE/DX = 0.0002 ! + ! R10 R(5,6) 1.3927 -DE/DX = 0.0001 ! + ! R11 R(5,9) 1.0854 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.4376 -DE/DX = -0.0004 ! + ! R14 R(12,13) 1.0967 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.093 -DE/DX = 0.0 ! + ! R16 R(12,119) 1.5205 -DE/DX = 0.0004 ! + ! R17 R(15,119) 2.8734 -DE/DX = -0.0053 ! + ! R18 R(15,121) 2.1 -DE/DX = -0.0069 ! + ! R19 R(15,126) 2.6548 -DE/DX = 0.0042 ! + ! R20 R(15,128) 2.1 -DE/DX = 0.0225 ! + ! R21 R(16,17) 1.356 -DE/DX = 0.0 ! + ! R22 R(16,19) 1.3587 -DE/DX = 0.0 ! + ! R23 R(16,115) 1.6981 -DE/DX = 0.0 ! + ! R24 R(17,18) 1.0156 -DE/DX = 0.0 ! + ! R25 R(17,35) 1.4506 -DE/DX = 0.0 ! + ! R26 R(19,20) 1.0178 -DE/DX = 0.0 ! + ! R27 R(19,21) 1.4632 -DE/DX = 0.0 ! + ! R28 R(21,22) 1.5405 -DE/DX = 0.0 ! + ! R29 R(21,23) 1.0905 -DE/DX = 0.0 ! + ! R30 R(21,113) 1.5447 -DE/DX = 0.0 ! + ! R31 R(22,25) 1.526 -DE/DX = 0.0 ! + ! R32 R(22,26) 1.1015 -DE/DX = 0.0 ! + ! R33 R(22,27) 1.0976 -DE/DX = 0.0 ! + ! R34 R(24,28) 1.5261 -DE/DX = 0.0 ! + ! R35 R(24,29) 1.0971 -DE/DX = 0.0 ! + ! R36 R(24,30) 1.0965 -DE/DX = 0.0 ! + ! R37 R(24,113) 1.5399 -DE/DX = 0.0 ! + ! R38 R(25,28) 1.5275 -DE/DX = 0.0 ! + ! R39 R(25,31) 1.0978 -DE/DX = 0.0 ! + ! R40 R(25,32) 1.101 -DE/DX = 0.0 ! + ! R41 R(28,33) 1.0977 -DE/DX = 0.0 ! + ! R42 R(28,34) 1.1015 -DE/DX = 0.0 ! + ! R43 R(35,36) 1.0899 -DE/DX = 0.0 ! + ! R44 R(35,37) 1.534 -DE/DX = 0.0 ! + ! R45 R(35,38) 1.5602 -DE/DX = 0.0 ! + ! R46 R(37,51) 1.2425 -DE/DX = 0.0 ! + ! R47 R(37,62) 1.344 -DE/DX = 0.0 ! + ! R48 R(38,39) 1.5362 -DE/DX = 0.0 ! + ! R49 R(38,43) 1.5347 -DE/DX = 0.0 ! + ! R50 R(38,47) 1.5369 -DE/DX = 0.0 ! + ! R51 R(39,40) 1.0975 -DE/DX = 0.0 ! + ! R52 R(39,41) 1.0974 -DE/DX = 0.0 ! + ! R53 R(39,42) 1.0972 -DE/DX = 0.0 ! + ! R54 R(43,44) 1.0975 -DE/DX = 0.0 ! + ! R55 R(43,45) 1.094 -DE/DX = 0.0 ! + ! R56 R(43,46) 1.0978 -DE/DX = 0.0 ! + ! R57 R(47,48) 1.0977 -DE/DX = 0.0 ! + ! R58 R(47,49) 1.0962 -DE/DX = 0.0 ! + ! R59 R(47,50) 1.0976 -DE/DX = 0.0 ! + ! R60 R(51,130) 1.8721 -DE/DX = 0.0 ! + ! R61 R(52,54) 1.5533 -DE/DX = 0.0 ! + ! R62 R(52,62) 1.4947 -DE/DX = 0.0 ! + ! R63 R(52,63) 1.5328 -DE/DX = 0.0 ! + ! R64 R(52,67) 1.5314 -DE/DX = 0.0 ! + ! R65 R(53,55) 1.5269 -DE/DX = 0.0 ! + ! R66 R(53,56) 1.0976 -DE/DX = 0.0 ! + ! R67 R(53,57) 1.0939 -DE/DX = 0.0 ! + ! R68 R(53,62) 1.4784 -DE/DX = 0.0 ! + ! R69 R(54,55) 1.526 -DE/DX = 0.0 ! + ! R70 R(54,58) 1.0986 -DE/DX = 0.0 ! + ! R71 R(54,59) 1.0942 -DE/DX = 0.0 ! + ! R72 R(55,60) 1.0952 -DE/DX = 0.0 ! + ! R73 R(55,61) 1.096 -DE/DX = 0.0 ! + ! R74 R(63,64) 1.0921 -DE/DX = 0.0 ! + ! R75 R(63,65) 1.0959 -DE/DX = 0.0 ! + ! R76 R(63,66) 1.0964 -DE/DX = 0.0 ! + ! R77 R(67,68) 1.3787 -DE/DX = 0.0 ! + ! R78 R(67,69) 1.4239 -DE/DX = 0.0 ! + ! R79 R(68,70) 1.4186 -DE/DX = 0.0 ! + ! R80 R(68,71) 1.0868 -DE/DX = 0.0 ! + ! R81 R(69,72) 1.3737 -DE/DX = 0.0 ! + ! R82 R(69,73) 1.0867 -DE/DX = 0.0 ! + ! R83 R(70,74) 1.4295 -DE/DX = 0.0 ! + ! R84 R(70,135) 1.4212 -DE/DX = 0.0 ! + ! R85 R(72,74) 1.4195 -DE/DX = 0.0 ! + ! R86 R(72,75) 1.0893 -DE/DX = 0.0 ! + ! R87 R(74,131) 1.4187 -DE/DX = 0.0 ! + ! R88 R(76,77) 1.3831 -DE/DX = 0.0 ! + ! R89 R(76,78) 1.4024 -DE/DX = 0.0 ! + ! R90 R(76,113) 1.4715 -DE/DX = 0.0 ! + ! R91 R(77,79) 1.3958 -DE/DX = 0.0 ! + ! R92 R(77,96) 1.475 -DE/DX = 0.0 ! + ! R93 R(78,80) 1.3733 -DE/DX = 0.0 ! + ! R94 R(78,82) 1.4935 -DE/DX = 0.0 ! + ! R95 R(79,80) 1.4245 -DE/DX = 0.0 ! + ! R96 R(79,86) 1.4639 -DE/DX = 0.0 ! + ! R97 R(80,81) 1.0834 -DE/DX = 0.0 ! + ! R98 R(82,83) 1.0952 -DE/DX = 0.0 ! + ! R99 R(82,84) 1.0963 -DE/DX = 0.0 ! + ! R100 R(82,85) 1.0962 -DE/DX = 0.0 ! + ! R101 R(86,87) 1.3504 -DE/DX = 0.0 ! + ! R102 R(86,95) 1.2213 -DE/DX = 0.0 ! + ! R103 R(87,88) 1.4432 -DE/DX = 0.0 ! + ! R104 R(88,89) 1.0978 -DE/DX = 0.0 ! + ! R105 R(88,90) 1.0953 -DE/DX = 0.0 ! + ! R106 R(88,91) 1.5119 -DE/DX = 0.0 ! + ! R107 R(91,92) 1.0972 -DE/DX = 0.0 ! + ! R108 R(91,93) 1.0957 -DE/DX = 0.0 ! + ! R109 R(91,94) 1.0967 -DE/DX = 0.0 ! + ! R110 R(96,97) 1.3811 -DE/DX = 0.0 ! + ! R111 R(96,98) 1.4229 -DE/DX = 0.0 ! + ! R112 R(97,99) 1.4136 -DE/DX = 0.0 ! + ! R113 R(97,100) 1.084 -DE/DX = 0.0 ! + ! R114 R(98,101) 1.3751 -DE/DX = 0.0 ! + ! R115 R(98,102) 1.0877 -DE/DX = 0.0 ! + ! R116 R(99,103) 1.4205 -DE/DX = 0.0 ! + ! R117 R(99,104) 1.4308 -DE/DX = 0.0 ! + ! R118 R(101,104) 1.4211 -DE/DX = 0.0 ! + ! R119 R(101,105) 1.0891 -DE/DX = 0.0 ! + ! R120 R(103,106) 1.3752 -DE/DX = 0.0 ! + ! R121 R(103,107) 1.0855 -DE/DX = 0.0 ! + ! R122 R(104,108) 1.4204 -DE/DX = 0.0 ! + ! R123 R(106,109) 1.4173 -DE/DX = 0.0 ! + ! R124 R(106,110) 1.0883 -DE/DX = 0.0 ! + ! R125 R(108,109) 1.3776 -DE/DX = 0.0 ! + ! R126 R(108,111) 1.0893 -DE/DX = 0.0 ! + ! R127 R(109,112) 1.0887 -DE/DX = 0.0 ! + ! R128 R(113,114) 1.0951 -DE/DX = 0.0 ! + ! R129 R(116,117) 1.0968 -DE/DX = 0.0 ! + ! R130 R(116,118) 1.4078 -DE/DX = 0.0 ! + ! R131 R(116,119) 1.6 -DE/DX = -0.0117 ! + ! R132 R(118,130) 0.9802 -DE/DX = 0.0 ! + ! R133 R(119,120) 1.0899 -DE/DX = 0.0 ! + ! R134 R(119,121) 1.5089 -DE/DX = 0.003 ! + ! R135 R(121,122) 1.5013 -DE/DX = 0.0 ! + ! R136 R(121,126) 1.5142 -DE/DX = 0.0032 ! + ! R137 R(122,123) 1.0944 -DE/DX = 0.0 ! + ! R138 R(122,124) 1.101 -DE/DX = 0.0 ! + ! R139 R(122,125) 1.0925 -DE/DX = 0.0 ! + ! R140 R(126,127) 1.0933 -DE/DX = 0.0 ! + ! R141 R(126,128) 1.0956 -DE/DX = -0.003 ! + ! R142 R(126,129) 1.0923 -DE/DX = 0.0 ! + ! R143 R(131,132) 1.376 -DE/DX = 0.0 ! + ! R144 R(131,133) 1.0854 -DE/DX = 0.0 ! + ! R145 R(132,134) 1.0881 -DE/DX = 0.0 ! + ! R146 R(132,136) 1.4159 -DE/DX = 0.0 ! + ! R147 R(135,136) 1.3771 -DE/DX = 0.0 ! + ! R148 R(135,137) 1.0894 -DE/DX = 0.0 ! + ! R149 R(136,138) 1.0885 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.1433 -DE/DX = -0.0001 ! + ! A2 A(2,1,7) 119.5888 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.2578 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.5453 -DE/DX = -0.0002 ! + ! A5 A(1,2,8) 121.6688 -DE/DX = 0.0001 ! + ! A6 A(3,2,8) 118.7801 -DE/DX = 0.0001 ! + ! A7 A(2,3,4) 121.0491 -DE/DX = 0.0004 ! + ! A8 A(2,3,11) 118.3159 -DE/DX = 0.0007 ! + ! A9 A(4,3,11) 120.6293 -DE/DX = -0.0011 ! + ! A10 A(3,4,5) 118.489 -DE/DX = -0.0001 ! + ! A11 A(3,4,116) 121.031 -DE/DX = 0.0 ! + ! A12 A(5,4,116) 120.252 -DE/DX = 0.0002 ! + ! A13 A(4,5,6) 120.978 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 118.3639 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 120.658 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.7573 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.2827 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.9587 -DE/DX = 0.0 ! + ! A19 A(3,11,12) 112.2035 -DE/DX = -0.0011 ! + ! A20 A(11,12,13) 108.3679 -DE/DX = 0.0001 ! + ! A21 A(11,12,14) 106.0659 -DE/DX = -0.0002 ! + ! A22 A(11,12,119) 112.9904 -DE/DX = 0.0001 ! + ! A23 A(13,12,14) 109.0291 -DE/DX = 0.0 ! + ! A24 A(13,12,119) 108.5448 -DE/DX = -0.0001 ! + ! A25 A(14,12,119) 111.728 -DE/DX = 0.0001 ! + ! A26 A(119,15,126) 55.3393 -DE/DX = 0.0012 ! + ! A27 A(17,16,19) 113.8506 -DE/DX = 0.0001 ! + ! A28 A(17,16,115) 122.6644 -DE/DX = 0.0 ! + ! A29 A(19,16,115) 123.4841 -DE/DX = 0.0 ! + ! A30 A(16,17,18) 117.6246 -DE/DX = 0.0 ! + ! A31 A(16,17,35) 124.6827 -DE/DX = -0.0001 ! + ! A32 A(18,17,35) 116.9846 -DE/DX = 0.0 ! + ! A33 A(16,19,20) 114.5404 -DE/DX = 0.0 ! + ! A34 A(16,19,21) 125.6688 -DE/DX = 0.0 ! + ! A35 A(20,19,21) 113.0463 -DE/DX = 0.0 ! + ! A36 A(19,21,22) 107.4715 -DE/DX = 0.0 ! + ! A37 A(19,21,23) 106.8734 -DE/DX = 0.0 ! + ! A38 A(19,21,113) 111.2624 -DE/DX = 0.0 ! + ! A39 A(22,21,23) 109.3877 -DE/DX = 0.0 ! + ! A40 A(22,21,113) 111.4981 -DE/DX = 0.0 ! + ! A41 A(23,21,113) 110.1972 -DE/DX = 0.0 ! + ! A42 A(21,22,25) 113.7735 -DE/DX = 0.0 ! + ! A43 A(21,22,26) 108.5598 -DE/DX = 0.0 ! + ! A44 A(21,22,27) 107.8307 -DE/DX = 0.0 ! + ! A45 A(25,22,26) 108.6358 -DE/DX = 0.0 ! + ! A46 A(25,22,27) 111.3703 -DE/DX = 0.0 ! + ! A47 A(26,22,27) 106.3811 -DE/DX = 0.0 ! + ! A48 A(28,24,29) 111.2358 -DE/DX = 0.0 ! + ! A49 A(28,24,30) 108.8644 -DE/DX = 0.0 ! + ! A50 A(28,24,113) 112.9341 -DE/DX = 0.0 ! + ! A51 A(29,24,30) 106.141 -DE/DX = 0.0 ! + ! A52 A(29,24,113) 108.0443 -DE/DX = 0.0 ! + ! A53 A(30,24,113) 109.3883 -DE/DX = 0.0 ! + ! A54 A(22,25,28) 110.0717 -DE/DX = 0.0 ! + ! A55 A(22,25,31) 109.5645 -DE/DX = 0.0 ! + ! A56 A(22,25,32) 109.9453 -DE/DX = 0.0 ! + ! A57 A(28,25,31) 110.9484 -DE/DX = 0.0 ! + ! A58 A(28,25,32) 109.5789 -DE/DX = 0.0 ! + ! A59 A(31,25,32) 106.6737 -DE/DX = 0.0 ! + ! A60 A(24,28,25) 110.0862 -DE/DX = 0.0 ! + ! A61 A(24,28,33) 109.6022 -DE/DX = 0.0 ! + ! A62 A(24,28,34) 109.9665 -DE/DX = 0.0 ! + ! A63 A(25,28,33) 110.9745 -DE/DX = 0.0 ! + ! A64 A(25,28,34) 109.4798 -DE/DX = 0.0 ! + ! A65 A(33,28,34) 106.6728 -DE/DX = 0.0 ! + ! A66 A(17,35,36) 105.6965 -DE/DX = 0.0 ! + ! A67 A(17,35,37) 107.9041 -DE/DX = 0.0 ! + ! A68 A(17,35,38) 111.6293 -DE/DX = 0.0 ! + ! A69 A(36,35,37) 110.1992 -DE/DX = 0.0 ! + ! A70 A(36,35,38) 107.2626 -DE/DX = 0.0 ! + ! A71 A(37,35,38) 113.8498 -DE/DX = 0.0 ! + ! A72 A(35,37,51) 118.9757 -DE/DX = 0.0 ! + ! A73 A(35,37,62) 119.0293 -DE/DX = 0.0 ! + ! A74 A(51,37,62) 121.9898 -DE/DX = 0.0 ! + ! A75 A(35,38,39) 108.626 -DE/DX = 0.0 ! + ! A76 A(35,38,43) 112.4497 -DE/DX = 0.0 ! + ! A77 A(35,38,47) 107.5411 -DE/DX = 0.0 ! + ! A78 A(39,38,43) 109.1856 -DE/DX = 0.0 ! + ! A79 A(39,38,47) 109.3162 -DE/DX = 0.0 ! + ! A80 A(43,38,47) 109.6675 -DE/DX = 0.0 ! + ! A81 A(38,39,40) 111.8567 -DE/DX = 0.0 ! + ! A82 A(38,39,41) 111.3428 -DE/DX = 0.0 ! + ! A83 A(38,39,42) 109.8601 -DE/DX = 0.0 ! + ! A84 A(40,39,41) 108.342 -DE/DX = 0.0 ! + ! A85 A(40,39,42) 107.6107 -DE/DX = 0.0 ! + ! A86 A(41,39,42) 107.6649 -DE/DX = 0.0 ! + ! A87 A(38,43,44) 112.2776 -DE/DX = 0.0 ! + ! A88 A(38,43,45) 111.4975 -DE/DX = 0.0 ! + ! A89 A(38,43,46) 109.5003 -DE/DX = 0.0 ! + ! A90 A(44,43,45) 108.1943 -DE/DX = 0.0 ! + ! A91 A(44,43,46) 106.8963 -DE/DX = 0.0 ! + ! A92 A(45,43,46) 108.294 -DE/DX = 0.0 ! + ! A93 A(38,47,48) 111.1502 -DE/DX = 0.0 ! + ! A94 A(38,47,49) 111.3475 -DE/DX = 0.0 ! + ! A95 A(38,47,50) 110.0457 -DE/DX = 0.0 ! + ! A96 A(48,47,49) 107.8857 -DE/DX = 0.0 ! + ! A97 A(48,47,50) 108.2038 -DE/DX = 0.0 ! + ! A98 A(49,47,50) 108.0906 -DE/DX = 0.0 ! + ! A99 A(37,51,130) 131.3873 -DE/DX = 0.0001 ! + ! A100 A(54,52,62) 101.6458 -DE/DX = 0.0 ! + ! A101 A(54,52,63) 110.1953 -DE/DX = 0.0 ! + ! A102 A(54,52,67) 110.1309 -DE/DX = 0.0 ! + ! A103 A(62,52,63) 111.0079 -DE/DX = 0.0 ! + ! A104 A(62,52,67) 109.815 -DE/DX = 0.0 ! + ! A105 A(63,52,67) 113.4198 -DE/DX = 0.0 ! + ! A106 A(55,53,56) 111.1038 -DE/DX = 0.0 ! + ! A107 A(55,53,57) 112.6904 -DE/DX = 0.0 ! + ! A108 A(55,53,62) 103.546 -DE/DX = 0.0 ! + ! A109 A(56,53,57) 108.9635 -DE/DX = 0.0 ! + ! A110 A(56,53,62) 109.9251 -DE/DX = 0.0 ! + ! A111 A(57,53,62) 110.5165 -DE/DX = 0.0 ! + ! A112 A(52,54,55) 105.2574 -DE/DX = 0.0 ! + ! A113 A(52,54,58) 108.7665 -DE/DX = 0.0 ! + ! A114 A(52,54,59) 111.0326 -DE/DX = 0.0 ! + ! A115 A(55,54,58) 109.9371 -DE/DX = 0.0 ! + ! A116 A(55,54,59) 113.8043 -DE/DX = 0.0 ! + ! A117 A(58,54,59) 107.9515 -DE/DX = 0.0 ! + ! A118 A(53,55,54) 103.203 -DE/DX = 0.0 ! + ! A119 A(53,55,60) 111.7848 -DE/DX = 0.0 ! + ! A120 A(53,55,61) 110.3969 -DE/DX = 0.0 ! + ! A121 A(54,55,60) 112.8792 -DE/DX = 0.0 ! + ! A122 A(54,55,61) 110.9261 -DE/DX = 0.0 ! + ! A123 A(60,55,61) 107.6618 -DE/DX = 0.0 ! + ! A124 A(37,62,52) 120.5814 -DE/DX = 0.0 ! + ! A125 A(37,62,53) 126.4325 -DE/DX = 0.0 ! + ! A126 A(52,62,53) 112.7657 -DE/DX = 0.0 ! + ! A127 A(52,63,64) 111.799 -DE/DX = 0.0 ! + ! A128 A(52,63,65) 110.0547 -DE/DX = 0.0 ! + ! A129 A(52,63,66) 109.0741 -DE/DX = 0.0 ! + ! A130 A(64,63,65) 109.1981 -DE/DX = 0.0 ! + ! A131 A(64,63,66) 108.9872 -DE/DX = 0.0 ! + ! A132 A(65,63,66) 107.6293 -DE/DX = 0.0 ! + ! A133 A(52,67,68) 121.0102 -DE/DX = 0.0 ! + ! A134 A(52,67,69) 120.3435 -DE/DX = 0.0 ! + ! A135 A(68,67,69) 118.5523 -DE/DX = 0.0 ! + ! A136 A(67,68,70) 121.6717 -DE/DX = 0.0 ! + ! A137 A(67,68,71) 120.7162 -DE/DX = 0.0 ! + ! A138 A(70,68,71) 117.6116 -DE/DX = 0.0 ! + ! A139 A(67,69,72) 121.2791 -DE/DX = 0.0 ! + ! A140 A(67,69,73) 120.0315 -DE/DX = 0.0 ! + ! A141 A(72,69,73) 118.6791 -DE/DX = 0.0 ! + ! A142 A(68,70,74) 119.1872 -DE/DX = 0.0 ! + ! A143 A(68,70,135) 121.9995 -DE/DX = 0.0 ! + ! A144 A(74,70,135) 118.8133 -DE/DX = 0.0 ! + ! A145 A(69,72,74) 120.8353 -DE/DX = 0.0 ! + ! A146 A(69,72,75) 119.8559 -DE/DX = 0.0 ! + ! A147 A(74,72,75) 119.2994 -DE/DX = 0.0 ! + ! A148 A(70,74,72) 118.3968 -DE/DX = 0.0 ! + ! A149 A(70,74,131) 119.0641 -DE/DX = 0.0 ! + ! A150 A(72,74,131) 122.5334 -DE/DX = 0.0 ! + ! A151 A(77,76,78) 109.3705 -DE/DX = 0.0 ! + ! A152 A(77,76,113) 123.055 -DE/DX = 0.0 ! + ! A153 A(78,76,113) 126.5225 -DE/DX = 0.0 ! + ! A154 A(76,77,79) 107.5113 -DE/DX = 0.0 ! + ! A155 A(76,77,96) 125.739 -DE/DX = 0.0 ! + ! A156 A(79,77,96) 126.719 -DE/DX = 0.0 ! + ! A157 A(76,78,80) 107.4154 -DE/DX = 0.0 ! + ! A158 A(76,78,82) 125.9201 -DE/DX = 0.0 ! + ! A159 A(80,78,82) 126.6644 -DE/DX = 0.0 ! + ! A160 A(77,79,80) 107.3564 -DE/DX = 0.0 ! + ! A161 A(77,79,86) 128.7992 -DE/DX = 0.0 ! + ! A162 A(80,79,86) 123.5017 -DE/DX = 0.0 ! + ! A163 A(78,80,79) 108.3216 -DE/DX = 0.0 ! + ! A164 A(78,80,81) 125.8562 -DE/DX = 0.0 ! + ! A165 A(79,80,81) 125.7859 -DE/DX = 0.0 ! + ! A166 A(78,82,83) 108.0146 -DE/DX = 0.0 ! + ! A167 A(78,82,84) 113.1984 -DE/DX = 0.0 ! + ! A168 A(78,82,85) 111.8005 -DE/DX = 0.0 ! + ! A169 A(83,82,84) 107.4233 -DE/DX = 0.0 ! + ! A170 A(83,82,85) 107.7519 -DE/DX = 0.0 ! + ! A171 A(84,82,85) 108.4247 -DE/DX = 0.0 ! + ! A172 A(79,86,87) 112.7949 -DE/DX = 0.0 ! + ! A173 A(79,86,95) 124.3533 -DE/DX = 0.0 ! + ! A174 A(87,86,95) 122.8382 -DE/DX = 0.0 ! + ! A175 A(86,87,88) 118.3093 -DE/DX = 0.0 ! + ! A176 A(87,88,89) 108.3231 -DE/DX = 0.0 ! + ! A177 A(87,88,90) 109.3733 -DE/DX = 0.0 ! + ! A178 A(87,88,91) 106.8715 -DE/DX = 0.0 ! + ! A179 A(89,88,90) 107.5233 -DE/DX = 0.0 ! + ! A180 A(89,88,91) 112.2386 -DE/DX = 0.0 ! + ! A181 A(90,88,91) 112.4248 -DE/DX = 0.0 ! + ! A182 A(88,91,92) 109.915 -DE/DX = 0.0 ! + ! A183 A(88,91,93) 110.7439 -DE/DX = 0.0 ! + ! A184 A(88,91,94) 110.7823 -DE/DX = 0.0 ! + ! A185 A(92,91,93) 108.8059 -DE/DX = 0.0 ! + ! A186 A(92,91,94) 108.5523 -DE/DX = 0.0 ! + ! A187 A(93,91,94) 107.9746 -DE/DX = 0.0 ! + ! A188 A(77,96,97) 118.444 -DE/DX = 0.0 ! + ! A189 A(77,96,98) 122.1522 -DE/DX = 0.0 ! + ! A190 A(97,96,98) 118.9745 -DE/DX = 0.0 ! + ! A191 A(96,97,99) 121.5305 -DE/DX = 0.0 ! + ! A192 A(96,97,100) 120.1276 -DE/DX = 0.0 ! + ! A193 A(99,97,100) 118.3328 -DE/DX = 0.0 ! + ! A194 A(96,98,101) 120.8628 -DE/DX = 0.0 ! + ! A195 A(96,98,102) 119.472 -DE/DX = 0.0 ! + ! A196 A(101,98,102) 119.6344 -DE/DX = 0.0 ! + ! A197 A(97,99,103) 121.5284 -DE/DX = 0.0 ! + ! A198 A(97,99,104) 119.2078 -DE/DX = 0.0 ! + ! A199 A(103,99,104) 119.2598 -DE/DX = 0.0 ! + ! A200 A(98,101,104) 120.9319 -DE/DX = 0.0 ! + ! A201 A(98,101,105) 120.0982 -DE/DX = 0.0 ! + ! A202 A(104,101,105) 118.9564 -DE/DX = 0.0 ! + ! A203 A(99,103,106) 120.559 -DE/DX = 0.0 ! + ! A204 A(99,103,107) 118.3761 -DE/DX = 0.0 ! + ! A205 A(106,103,107) 121.0633 -DE/DX = 0.0 ! + ! A206 A(99,104,101) 118.437 -DE/DX = 0.0 ! + ! A207 A(99,104,108) 118.7835 -DE/DX = 0.0 ! + ! A208 A(101,104,108) 122.7792 -DE/DX = 0.0 ! + ! A209 A(103,106,109) 120.2825 -DE/DX = 0.0 ! + ! A210 A(103,106,110) 119.9467 -DE/DX = 0.0 ! + ! A211 A(109,106,110) 119.7674 -DE/DX = 0.0 ! + ! A212 A(104,108,109) 120.6306 -DE/DX = 0.0 ! + ! A213 A(104,108,111) 118.9291 -DE/DX = 0.0 ! + ! A214 A(109,108,111) 120.4397 -DE/DX = 0.0 ! + ! A215 A(106,109,108) 120.4652 -DE/DX = 0.0 ! + ! A216 A(106,109,112) 119.5739 -DE/DX = 0.0 ! + ! A217 A(108,109,112) 119.9598 -DE/DX = 0.0 ! + ! A218 A(21,113,24) 113.2275 -DE/DX = 0.0 ! + ! A219 A(21,113,76) 114.0051 -DE/DX = 0.0 ! + ! A220 A(21,113,114) 106.3912 -DE/DX = 0.0 ! + ! A221 A(24,113,76) 109.2622 -DE/DX = 0.0 ! + ! A222 A(24,113,114) 108.0354 -DE/DX = 0.0 ! + ! A223 A(76,113,114) 105.4169 -DE/DX = 0.0 ! + ! A224 A(4,116,117) 106.3107 -DE/DX = -0.0003 ! + ! A225 A(4,116,118) 113.2481 -DE/DX = -0.0004 ! + ! A226 A(4,116,119) 112.3915 -DE/DX = 0.0012 ! + ! A227 A(117,116,118) 104.603 -DE/DX = 0.0002 ! + ! A228 A(117,116,119) 108.4461 -DE/DX = -0.0001 ! + ! A229 A(118,116,119) 111.2978 -DE/DX = -0.0006 ! + ! A230 A(116,118,130) 108.0319 -DE/DX = 0.0 ! + ! A231 A(12,119,15) 97.7367 -DE/DX = -0.0012 ! + ! A232 A(12,119,116) 111.5684 -DE/DX = 0.0008 ! + ! A233 A(12,119,120) 107.0209 -DE/DX = 0.0 ! + ! A234 A(12,119,121) 115.9416 -DE/DX = -0.0003 ! + ! A235 A(15,119,116) 148.9077 -DE/DX = 0.0004 ! + ! A236 A(15,119,120) 76.2077 -DE/DX = 0.0009 ! + ! A237 A(116,119,120) 103.6341 -DE/DX = -0.0007 ! + ! A238 A(116,119,121) 109.3119 -DE/DX = 0.0005 ! + ! A239 A(120,119,121) 108.5747 -DE/DX = -0.0005 ! + ! A240 A(15,121,122) 105.4753 -DE/DX = -0.0011 ! + ! A241 A(119,121,122) 117.6273 -DE/DX = 0.0006 ! + ! A242 A(119,121,126) 116.7731 -DE/DX = -0.0006 ! + ! A243 A(122,121,126) 114.7718 -DE/DX = -0.001 ! + ! A244 A(121,122,123) 111.0709 -DE/DX = 0.0 ! + ! A245 A(121,122,124) 106.9681 -DE/DX = 0.0 ! + ! A246 A(121,122,125) 112.9066 -DE/DX = 0.0 ! + ! A247 A(123,122,124) 108.0283 -DE/DX = 0.0 ! + ! A248 A(123,122,125) 109.9762 -DE/DX = 0.0 ! + ! A249 A(124,122,125) 107.6719 -DE/DX = 0.0 ! + ! A250 A(15,126,127) 139.985 -DE/DX = 0.0001 ! + ! A251 A(15,126,128) 48.7137 -DE/DX = 0.009 ! + ! A252 A(15,126,129) 110.4636 -DE/DX = 0.0008 ! + ! A253 A(121,126,127) 112.7004 -DE/DX = 0.001 ! + ! A254 A(121,126,128) 98.1395 -DE/DX = 0.0055 ! + ! A255 A(121,126,129) 112.3692 -DE/DX = 0.0002 ! + ! A256 A(127,126,128) 113.1032 -DE/DX = -0.0041 ! + ! A257 A(127,126,129) 109.4839 -DE/DX = -0.0008 ! + ! A258 A(128,126,129) 110.698 -DE/DX = -0.0014 ! + ! A259 A(74,131,132) 120.7873 -DE/DX = 0.0 ! + ! A260 A(74,131,133) 118.5233 -DE/DX = 0.0 ! + ! A261 A(132,131,133) 120.6875 -DE/DX = 0.0 ! + ! A262 A(131,132,134) 120.1669 -DE/DX = 0.0 ! + ! A263 A(131,132,136) 120.2376 -DE/DX = 0.0 ! + ! A264 A(134,132,136) 119.5955 -DE/DX = 0.0 ! + ! A265 A(70,135,136) 120.7538 -DE/DX = 0.0 ! + ! A266 A(70,135,137) 118.862 -DE/DX = 0.0 ! + ! A267 A(136,135,137) 120.3842 -DE/DX = 0.0 ! + ! A268 A(132,136,135) 120.3124 -DE/DX = 0.0 ! + ! A269 A(132,136,138) 119.6381 -DE/DX = 0.0 ! + ! A270 A(135,136,138) 120.0473 -DE/DX = 0.0 ! + ! A271 L(51,130,118,1,-1) 183.1811 -DE/DX = 0.0 ! + ! A272 L(51,130,118,1,-2) 153.612 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 1.0451 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -178.0671 -DE/DX = -0.0001 ! + ! D3 D(7,1,2,3) 179.8917 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.7795 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -1.5941 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 178.81 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 179.5671 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) -0.0288 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.7471 -DE/DX = -0.0001 ! + ! D10 D(1,2,3,11) -178.3879 -DE/DX = -0.0002 ! + ! D11 D(8,2,3,4) 179.885 -DE/DX = 0.0 ! + ! D12 D(8,2,3,11) 0.75 -DE/DX = -0.0001 ! + ! D13 D(2,3,4,5) -1.9472 -DE/DX = 0.0001 ! + ! D14 D(2,3,4,116) 172.5798 -DE/DX = 0.0002 ! + ! D15 D(11,3,4,5) 177.1678 -DE/DX = 0.0002 ! + ! D16 D(11,3,4,116) -8.3052 -DE/DX = 0.0003 ! + ! D17 D(2,3,11,12) 144.3026 -DE/DX = 0.0005 ! + ! D18 D(4,3,11,12) -34.8362 -DE/DX = 0.0004 ! + ! D19 D(3,4,5,6) 1.3891 -DE/DX = -0.0001 ! + ! D20 D(3,4,5,9) -178.548 -DE/DX = 0.0 ! + ! D21 D(116,4,5,6) -173.182 -DE/DX = -0.0001 ! + ! D22 D(116,4,5,9) 6.881 -DE/DX = -0.0001 ! + ! D23 D(3,4,116,117) -96.1792 -DE/DX = 0.0 ! + ! D24 D(3,4,116,118) 149.5144 -DE/DX = 0.0002 ! + ! D25 D(3,4,116,119) 22.3187 -DE/DX = 0.0003 ! + ! D26 D(5,4,116,117) 78.2519 -DE/DX = 0.0 ! + ! D27 D(5,4,116,118) -36.0545 -DE/DX = 0.0002 ! + ! D28 D(5,4,116,119) -163.2502 -DE/DX = 0.0004 ! + ! D29 D(4,5,6,1) 0.3584 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 179.9556 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) -179.706 -DE/DX = -0.0001 ! + ! D32 D(9,5,6,10) -0.1088 -DE/DX = 0.0 ! + ! D33 D(3,11,12,13) -57.5522 -DE/DX = -0.0002 ! + ! D34 D(3,11,12,14) -174.4973 -DE/DX = -0.0002 ! + ! D35 D(3,11,12,119) 62.7731 -DE/DX = -0.0002 ! + ! D36 D(11,12,119,15) 123.7358 -DE/DX = -0.0007 ! + ! D37 D(11,12,119,116) -45.6766 -DE/DX = -0.0005 ! + ! D38 D(11,12,119,120) -158.388 -DE/DX = -0.0001 ! + ! D39 D(11,12,119,121) 80.3212 -DE/DX = 0.0006 ! + ! D40 D(13,12,119,15) -116.0401 -DE/DX = -0.0006 ! + ! D41 D(13,12,119,116) 74.5475 -DE/DX = -0.0004 ! + ! D42 D(13,12,119,120) -38.1638 -DE/DX = 0.0 ! + ! D43 D(13,12,119,121) -159.4547 -DE/DX = 0.0007 ! + ! D44 D(14,12,119,15) 4.218 -DE/DX = -0.0006 ! + ! D45 D(14,12,119,116) -165.1944 -DE/DX = -0.0004 ! + ! D46 D(14,12,119,120) 82.0942 -DE/DX = 0.0 ! + ! D47 D(14,12,119,121) -39.1966 -DE/DX = 0.0007 ! + ! D48 D(126,15,119,12) -156.6243 -DE/DX = -0.0005 ! + ! D49 D(126,15,119,116) 4.0534 -DE/DX = -0.0008 ! + ! D50 D(126,15,119,120) 97.6621 -DE/DX = -0.0008 ! + ! D51 D(119,15,126,127) 113.374 -DE/DX = -0.0023 ! + ! D52 D(119,15,126,128) -170.1458 -DE/DX = 0.0024 ! + ! D53 D(119,15,126,129) -70.1035 -DE/DX = 0.0018 ! + ! D54 D(19,16,17,18) -1.5505 -DE/DX = 0.0 ! + ! D55 D(19,16,17,35) 168.4907 -DE/DX = 0.0 ! + ! D56 D(115,16,17,18) 178.7699 -DE/DX = 0.0 ! + ! D57 D(115,16,17,35) -11.189 -DE/DX = 0.0 ! + ! D58 D(17,16,19,20) 2.6063 -DE/DX = 0.0 ! + ! D59 D(17,16,19,21) 151.6359 -DE/DX = 0.0 ! + ! D60 D(115,16,19,20) -177.717 -DE/DX = 0.0 ! + ! D61 D(115,16,19,21) -28.6874 -DE/DX = 0.0 ! + ! D62 D(16,17,35,36) 23.5769 -DE/DX = 0.0 ! + ! D63 D(16,17,35,37) -94.3084 -DE/DX = 0.0 ! + ! D64 D(16,17,35,38) 139.874 -DE/DX = 0.0 ! + ! D65 D(18,17,35,36) -166.3242 -DE/DX = 0.0 ! + ! D66 D(18,17,35,37) 75.7906 -DE/DX = 0.0 ! + ! D67 D(18,17,35,38) -50.0271 -DE/DX = 0.0 ! + ! D68 D(16,19,21,22) -107.5726 -DE/DX = 0.0 ! + ! D69 D(16,19,21,23) 9.7591 -DE/DX = 0.0 ! + ! D70 D(16,19,21,113) 130.1014 -DE/DX = 0.0 ! + ! D71 D(20,19,21,22) 41.8494 -DE/DX = 0.0 ! + ! D72 D(20,19,21,23) 159.181 -DE/DX = 0.0 ! + ! D73 D(20,19,21,113) -80.4766 -DE/DX = 0.0 ! + ! D74 D(19,21,22,25) -172.2067 -DE/DX = 0.0 ! + ! D75 D(19,21,22,26) -51.1265 -DE/DX = 0.0 ! + ! D76 D(19,21,22,27) 63.7401 -DE/DX = 0.0 ! + ! D77 D(23,21,22,25) 72.1126 -DE/DX = 0.0 ! + ! D78 D(23,21,22,26) -166.8072 -DE/DX = 0.0 ! + ! D79 D(23,21,22,27) -51.9406 -DE/DX = 0.0 ! + ! D80 D(113,21,22,25) -50.027 -DE/DX = 0.0 ! + ! D81 D(113,21,22,26) 71.0533 -DE/DX = 0.0 ! + ! D82 D(113,21,22,27) -174.0802 -DE/DX = 0.0 ! + ! D83 D(19,21,113,24) 165.8234 -DE/DX = 0.0 ! + ! D84 D(19,21,113,76) -68.437 -DE/DX = 0.0 ! + ! D85 D(19,21,113,114) 47.306 -DE/DX = 0.0 ! + ! D86 D(22,21,113,24) 45.8554 -DE/DX = 0.0 ! + ! D87 D(22,21,113,76) 171.595 -DE/DX = 0.0 ! + ! D88 D(22,21,113,114) -72.662 -DE/DX = 0.0 ! + ! D89 D(23,21,113,24) -75.8163 -DE/DX = 0.0 ! + ! D90 D(23,21,113,76) 49.9233 -DE/DX = 0.0 ! + ! D91 D(23,21,113,114) 165.6663 -DE/DX = 0.0 ! + ! D92 D(21,22,25,28) 56.9125 -DE/DX = 0.0 ! + ! D93 D(21,22,25,31) 179.1767 -DE/DX = 0.0 ! + ! D94 D(21,22,25,32) -63.8936 -DE/DX = 0.0 ! + ! D95 D(26,22,25,28) -64.1253 -DE/DX = 0.0 ! + ! D96 D(26,22,25,31) 58.1389 -DE/DX = 0.0 ! + ! D97 D(26,22,25,32) 175.0686 -DE/DX = 0.0 ! + ! D98 D(27,22,25,28) 179.0307 -DE/DX = 0.0 ! + ! D99 D(27,22,25,31) -58.7051 -DE/DX = 0.0 ! + ! D100 D(27,22,25,32) 58.2246 -DE/DX = 0.0 ! + ! D101 D(29,24,28,25) 178.1069 -DE/DX = 0.0 ! + ! D102 D(29,24,28,33) -59.5622 -DE/DX = 0.0 ! + ! D103 D(29,24,28,34) 57.401 -DE/DX = 0.0 ! + ! D104 D(30,24,28,25) -65.2803 -DE/DX = 0.0 ! + ! D105 D(30,24,28,33) 57.0506 -DE/DX = 0.0 ! + ! D106 D(30,24,28,34) 174.0138 -DE/DX = 0.0 ! + ! D107 D(113,24,28,25) 56.4211 -DE/DX = 0.0 ! + ! D108 D(113,24,28,33) 178.752 -DE/DX = 0.0 ! + ! D109 D(113,24,28,34) -64.2848 -DE/DX = 0.0 ! + ! D110 D(28,24,113,21) -50.357 -DE/DX = 0.0 ! + ! D111 D(28,24,113,76) -178.5949 -DE/DX = 0.0 ! + ! D112 D(28,24,113,114) 67.204 -DE/DX = 0.0 ! + ! D113 D(29,24,113,21) -173.8256 -DE/DX = 0.0 ! + ! D114 D(29,24,113,76) 57.9365 -DE/DX = 0.0 ! + ! D115 D(29,24,113,114) -56.2646 -DE/DX = 0.0 ! + ! D116 D(30,24,113,21) 71.0486 -DE/DX = 0.0 ! + ! D117 D(30,24,113,76) -57.1893 -DE/DX = 0.0 ! + ! D118 D(30,24,113,114) -171.3905 -DE/DX = 0.0 ! + ! D119 D(22,25,28,24) -58.7849 -DE/DX = 0.0 ! + ! D120 D(22,25,28,33) 179.6984 -DE/DX = 0.0 ! + ! D121 D(22,25,28,34) 62.213 -DE/DX = 0.0 ! + ! D122 D(31,25,28,24) 179.773 -DE/DX = 0.0 ! + ! D123 D(31,25,28,33) 58.2564 -DE/DX = 0.0 ! + ! D124 D(31,25,28,34) -59.229 -DE/DX = 0.0 ! + ! D125 D(32,25,28,24) 62.2411 -DE/DX = 0.0 ! + ! D126 D(32,25,28,33) -59.2756 -DE/DX = 0.0 ! + ! D127 D(32,25,28,34) -176.761 -DE/DX = 0.0 ! + ! D128 D(17,35,37,51) -46.7732 -DE/DX = 0.0 ! + ! D129 D(17,35,37,62) 132.4152 -DE/DX = 0.0 ! + ! D130 D(36,35,37,51) -161.7216 -DE/DX = 0.0 ! + ! D131 D(36,35,37,62) 17.4667 -DE/DX = 0.0 ! + ! D132 D(38,35,37,51) 77.723 -DE/DX = 0.0 ! + ! D133 D(38,35,37,62) -103.0887 -DE/DX = 0.0 ! + ! D134 D(17,35,38,39) -177.9307 -DE/DX = 0.0 ! + ! D135 D(17,35,38,43) 61.1059 -DE/DX = 0.0 ! + ! D136 D(17,35,38,47) -59.726 -DE/DX = 0.0 ! + ! D137 D(36,35,38,39) -62.5912 -DE/DX = 0.0 ! + ! D138 D(36,35,38,43) 176.4453 -DE/DX = 0.0 ! + ! D139 D(36,35,38,47) 55.6134 -DE/DX = 0.0 ! + ! D140 D(37,35,38,39) 59.5975 -DE/DX = 0.0 ! + ! D141 D(37,35,38,43) -61.366 -DE/DX = 0.0 ! + ! D142 D(37,35,38,47) 177.8021 -DE/DX = 0.0 ! + ! D143 D(35,37,51,130) 112.2871 -DE/DX = 0.0 ! + ! D144 D(62,37,51,130) -66.8761 -DE/DX = 0.0 ! + ! D145 D(35,37,62,52) -179.9748 -DE/DX = 0.0 ! + ! D146 D(35,37,62,53) -5.7743 -DE/DX = 0.0 ! + ! D147 D(51,37,62,52) -0.812 -DE/DX = 0.0 ! + ! D148 D(51,37,62,53) 173.3884 -DE/DX = 0.0 ! + ! D149 D(35,38,39,40) -62.1323 -DE/DX = 0.0 ! + ! D150 D(35,38,39,41) 59.251 -DE/DX = 0.0 ! + ! D151 D(35,38,39,42) 178.4296 -DE/DX = 0.0 ! + ! D152 D(43,38,39,40) 60.8208 -DE/DX = 0.0 ! + ! D153 D(43,38,39,41) -177.7959 -DE/DX = 0.0 ! + ! D154 D(43,38,39,42) -58.6172 -DE/DX = 0.0 ! + ! D155 D(47,38,39,40) -179.2074 -DE/DX = 0.0 ! + ! D156 D(47,38,39,41) -57.8241 -DE/DX = 0.0 ! + ! D157 D(47,38,39,42) 61.3545 -DE/DX = 0.0 ! + ! D158 D(35,38,43,44) -59.5759 -DE/DX = 0.0 ! + ! D159 D(35,38,43,45) 62.0257 -DE/DX = 0.0 ! + ! D160 D(35,38,43,46) -178.1485 -DE/DX = 0.0 ! + ! D161 D(39,38,43,44) 179.7821 -DE/DX = 0.0 ! + ! D162 D(39,38,43,45) -58.6163 -DE/DX = 0.0 ! + ! D163 D(39,38,43,46) 61.2095 -DE/DX = 0.0 ! + ! D164 D(47,38,43,44) 60.0269 -DE/DX = 0.0 ! + ! D165 D(47,38,43,45) -178.3715 -DE/DX = 0.0 ! + ! D166 D(47,38,43,46) -58.5456 -DE/DX = 0.0 ! + ! D167 D(35,38,47,48) -57.2534 -DE/DX = 0.0 ! + ! D168 D(35,38,47,49) 63.0623 -DE/DX = 0.0 ! + ! D169 D(35,38,47,50) -177.1028 -DE/DX = 0.0 ! + ! D170 D(39,38,47,48) 60.5047 -DE/DX = 0.0 ! + ! D171 D(39,38,47,49) -179.1796 -DE/DX = 0.0 ! + ! D172 D(39,38,47,50) -59.3447 -DE/DX = 0.0 ! + ! D173 D(43,38,47,48) -179.8201 -DE/DX = 0.0 ! + ! D174 D(43,38,47,49) -59.5043 -DE/DX = 0.0 ! + ! D175 D(43,38,47,50) 60.3305 -DE/DX = 0.0 ! + ! D176 D(37,51,118,116) -156.6842 -DE/DX = 0.0 ! + ! D177 D(62,52,54,55) -27.3623 -DE/DX = 0.0 ! + ! D178 D(62,52,54,58) 90.4109 -DE/DX = 0.0 ! + ! D179 D(62,52,54,59) -150.9428 -DE/DX = 0.0 ! + ! D180 D(63,52,54,55) -145.1256 -DE/DX = 0.0 ! + ! D181 D(63,52,54,58) -27.3525 -DE/DX = 0.0 ! + ! D182 D(63,52,54,59) 91.2939 -DE/DX = 0.0 ! + ! D183 D(67,52,54,55) 89.0084 -DE/DX = 0.0 ! + ! D184 D(67,52,54,58) -153.2184 -DE/DX = 0.0 ! + ! D185 D(67,52,54,59) -34.572 -DE/DX = 0.0 ! + ! D186 D(54,52,62,37) -177.7937 -DE/DX = 0.0 ! + ! D187 D(54,52,62,53) 7.2645 -DE/DX = 0.0 ! + ! D188 D(63,52,62,37) -60.618 -DE/DX = 0.0 ! + ! D189 D(63,52,62,53) 124.4403 -DE/DX = 0.0 ! + ! D190 D(67,52,62,37) 65.6051 -DE/DX = 0.0 ! + ! D191 D(67,52,62,53) -109.3366 -DE/DX = 0.0 ! + ! D192 D(54,52,63,64) -174.2395 -DE/DX = 0.0 ! + ! D193 D(54,52,63,65) -52.7041 -DE/DX = 0.0 ! + ! D194 D(54,52,63,66) 65.1591 -DE/DX = 0.0 ! + ! D195 D(62,52,63,64) 73.9429 -DE/DX = 0.0 ! + ! D196 D(62,52,63,65) -164.5217 -DE/DX = 0.0 ! + ! D197 D(62,52,63,66) -46.6586 -DE/DX = 0.0 ! + ! D198 D(67,52,63,64) -50.2555 -DE/DX = 0.0 ! + ! D199 D(67,52,63,65) 71.2799 -DE/DX = 0.0 ! + ! D200 D(67,52,63,66) -170.857 -DE/DX = 0.0 ! + ! D201 D(54,52,67,68) 96.589 -DE/DX = 0.0 ! + ! D202 D(54,52,67,69) -79.8344 -DE/DX = 0.0 ! + ! D203 D(62,52,67,68) -152.2738 -DE/DX = 0.0 ! + ! D204 D(62,52,67,69) 31.3028 -DE/DX = 0.0 ! + ! D205 D(63,52,67,68) -27.43 -DE/DX = 0.0 ! + ! D206 D(63,52,67,69) 156.1466 -DE/DX = 0.0 ! + ! D207 D(56,53,55,54) 86.0279 -DE/DX = 0.0 ! + ! D208 D(56,53,55,60) -35.5611 -DE/DX = 0.0 ! + ! D209 D(56,53,55,61) -155.3758 -DE/DX = 0.0 ! + ! D210 D(57,53,55,54) -151.3621 -DE/DX = 0.0 ! + ! D211 D(57,53,55,60) 87.0489 -DE/DX = 0.0 ! + ! D212 D(57,53,55,61) -32.7658 -DE/DX = 0.0 ! + ! D213 D(62,53,55,54) -31.924 -DE/DX = 0.0 ! + ! D214 D(62,53,55,60) -153.5129 -DE/DX = 0.0 ! + ! D215 D(62,53,55,61) 86.6724 -DE/DX = 0.0 ! + ! D216 D(55,53,62,37) -159.1253 -DE/DX = 0.0 ! + ! D217 D(55,53,62,52) 15.4611 -DE/DX = 0.0 ! + ! D218 D(56,53,62,37) 82.1058 -DE/DX = 0.0 ! + ! D219 D(56,53,62,52) -103.3077 -DE/DX = 0.0 ! + ! D220 D(57,53,62,37) -38.2067 -DE/DX = 0.0 ! + ! D221 D(57,53,62,52) 136.3797 -DE/DX = 0.0 ! + ! D222 D(52,54,55,53) 37.393 -DE/DX = 0.0 ! + ! D223 D(52,54,55,60) 158.2402 -DE/DX = 0.0 ! + ! D224 D(52,54,55,61) -80.8344 -DE/DX = 0.0 ! + ! D225 D(58,54,55,53) -79.5861 -DE/DX = 0.0 ! + ! D226 D(58,54,55,60) 41.261 -DE/DX = 0.0 ! + ! D227 D(58,54,55,61) 162.1865 -DE/DX = 0.0 ! + ! D228 D(59,54,55,53) 159.1914 -DE/DX = 0.0 ! + ! D229 D(59,54,55,60) -79.9614 -DE/DX = 0.0 ! + ! D230 D(59,54,55,61) 40.964 -DE/DX = 0.0 ! + ! D231 D(52,67,68,70) -175.0711 -DE/DX = 0.0 ! + ! D232 D(52,67,68,71) 5.1788 -DE/DX = 0.0 ! + ! D233 D(69,67,68,70) 1.415 -DE/DX = 0.0 ! + ! D234 D(69,67,68,71) -178.3351 -DE/DX = 0.0 ! + ! D235 D(52,67,69,72) 173.8158 -DE/DX = 0.0 ! + ! D236 D(52,67,69,73) -7.3683 -DE/DX = 0.0 ! + ! D237 D(68,67,69,72) -2.6945 -DE/DX = 0.0 ! + ! D238 D(68,67,69,73) 176.1214 -DE/DX = 0.0 ! + ! D239 D(67,68,70,74) 1.1589 -DE/DX = 0.0 ! + ! D240 D(67,68,70,135) -178.7775 -DE/DX = 0.0 ! + ! D241 D(71,68,70,74) -179.0835 -DE/DX = 0.0 ! + ! D242 D(71,68,70,135) 0.98 -DE/DX = 0.0 ! + ! D243 D(67,69,72,74) 1.3314 -DE/DX = 0.0 ! + ! D244 D(67,69,72,75) -179.7936 -DE/DX = 0.0 ! + ! D245 D(73,69,72,74) -177.5001 -DE/DX = 0.0 ! + ! D246 D(73,69,72,75) 1.3749 -DE/DX = 0.0 ! + ! D247 D(68,70,74,72) -2.5015 -DE/DX = 0.0 ! + ! D248 D(68,70,74,131) 178.3495 -DE/DX = 0.0 ! + ! D249 D(135,70,74,72) 177.437 -DE/DX = 0.0 ! + ! D250 D(135,70,74,131) -1.712 -DE/DX = 0.0 ! + ! D251 D(68,70,135,136) -179.7658 -DE/DX = 0.0 ! + ! D252 D(68,70,135,137) 0.2674 -DE/DX = 0.0 ! + ! D253 D(74,70,135,136) 0.2975 -DE/DX = 0.0 ! + ! D254 D(74,70,135,137) -179.6693 -DE/DX = 0.0 ! + ! D255 D(69,72,74,70) 1.284 -DE/DX = 0.0 ! + ! D256 D(69,72,74,131) -179.5983 -DE/DX = 0.0 ! + ! D257 D(75,72,74,70) -177.5971 -DE/DX = 0.0 ! + ! D258 D(75,72,74,131) 1.5206 -DE/DX = 0.0 ! + ! D259 D(70,74,131,132) 1.8601 -DE/DX = 0.0 ! + ! D260 D(70,74,131,133) -177.6457 -DE/DX = 0.0 ! + ! D261 D(72,74,131,132) -177.252 -DE/DX = 0.0 ! + ! D262 D(72,74,131,133) 3.2422 -DE/DX = 0.0 ! + ! D263 D(78,76,77,79) 0.7591 -DE/DX = 0.0 ! + ! D264 D(78,76,77,96) 178.8513 -DE/DX = 0.0 ! + ! D265 D(113,76,77,79) 169.7109 -DE/DX = 0.0 ! + ! D266 D(113,76,77,96) -12.1969 -DE/DX = 0.0 ! + ! D267 D(77,76,78,80) -1.482 -DE/DX = 0.0 ! + ! D268 D(77,76,78,82) 178.4189 -DE/DX = 0.0 ! + ! D269 D(113,76,78,80) -169.9528 -DE/DX = 0.0 ! + ! D270 D(113,76,78,82) 9.9482 -DE/DX = 0.0 ! + ! D271 D(77,76,113,21) 131.7445 -DE/DX = 0.0 ! + ! D272 D(77,76,113,24) -100.4525 -DE/DX = 0.0 ! + ! D273 D(77,76,113,114) 15.433 -DE/DX = 0.0 ! + ! D274 D(78,76,113,21) -61.2564 -DE/DX = 0.0 ! + ! D275 D(78,76,113,24) 66.5467 -DE/DX = 0.0 ! + ! D276 D(78,76,113,114) -177.5679 -DE/DX = 0.0 ! + ! D277 D(76,77,79,80) 0.2303 -DE/DX = 0.0 ! + ! D278 D(76,77,79,86) -173.1372 -DE/DX = 0.0 ! + ! D279 D(96,77,79,80) -177.8379 -DE/DX = 0.0 ! + ! D280 D(96,77,79,86) 8.7947 -DE/DX = 0.0 ! + ! D281 D(76,77,96,97) -120.0963 -DE/DX = 0.0 ! + ! D282 D(76,77,96,98) 67.5048 -DE/DX = 0.0 ! + ! D283 D(79,77,96,97) 57.6338 -DE/DX = 0.0 ! + ! D284 D(79,77,96,98) -114.7651 -DE/DX = 0.0 ! + ! D285 D(76,78,80,79) 1.6009 -DE/DX = 0.0 ! + ! D286 D(76,78,80,81) 179.5065 -DE/DX = 0.0 ! + ! D287 D(82,78,80,79) -178.2991 -DE/DX = 0.0 ! + ! D288 D(82,78,80,81) -0.3935 -DE/DX = 0.0 ! + ! D289 D(76,78,82,83) -172.5753 -DE/DX = 0.0 ! + ! D290 D(76,78,82,84) -53.7636 -DE/DX = 0.0 ! + ! D291 D(76,78,82,85) 69.0404 -DE/DX = 0.0 ! + ! D292 D(80,78,82,83) 7.3069 -DE/DX = 0.0 ! + ! D293 D(80,78,82,84) 126.1185 -DE/DX = 0.0 ! + ! D294 D(80,78,82,85) -111.0775 -DE/DX = 0.0 ! + ! D295 D(77,79,80,78) -1.1521 -DE/DX = 0.0 ! + ! D296 D(77,79,80,81) -179.0595 -DE/DX = 0.0 ! + ! D297 D(86,79,80,78) 172.6508 -DE/DX = 0.0 ! + ! D298 D(86,79,80,81) -5.2566 -DE/DX = 0.0 ! + ! D299 D(77,79,86,87) 11.7188 -DE/DX = 0.0 ! + ! D300 D(77,79,86,95) -169.5909 -DE/DX = 0.0 ! + ! D301 D(80,79,86,87) -160.6842 -DE/DX = 0.0 ! + ! D302 D(80,79,86,95) 18.0061 -DE/DX = 0.0 ! + ! D303 D(79,86,87,88) 179.8207 -DE/DX = 0.0 ! + ! D304 D(95,86,87,88) 1.1076 -DE/DX = 0.0 ! + ! D305 D(86,87,88,89) -75.5651 -DE/DX = 0.0 ! + ! D306 D(86,87,88,90) 41.3494 -DE/DX = 0.0 ! + ! D307 D(86,87,88,91) 163.3006 -DE/DX = 0.0 ! + ! D308 D(87,88,91,92) 178.6207 -DE/DX = 0.0 ! + ! D309 D(87,88,91,93) -61.1242 -DE/DX = 0.0 ! + ! D310 D(87,88,91,94) 58.657 -DE/DX = 0.0 ! + ! D311 D(89,88,91,92) 60.0059 -DE/DX = 0.0 ! + ! D312 D(89,88,91,93) -179.739 -DE/DX = 0.0 ! + ! D313 D(89,88,91,94) -59.9579 -DE/DX = 0.0 ! + ! D314 D(90,88,91,92) -61.369 -DE/DX = 0.0 ! + ! D315 D(90,88,91,93) 58.8861 -DE/DX = 0.0 ! + ! D316 D(90,88,91,94) 178.6673 -DE/DX = 0.0 ! + ! D317 D(77,96,97,99) -170.2621 -DE/DX = 0.0 ! + ! D318 D(77,96,97,100) 8.6184 -DE/DX = 0.0 ! + ! D319 D(98,96,97,99) 2.3832 -DE/DX = 0.0 ! + ! D320 D(98,96,97,100) -178.7363 -DE/DX = 0.0 ! + ! D321 D(77,96,98,101) 171.8925 -DE/DX = 0.0 ! + ! D322 D(77,96,98,102) -6.0833 -DE/DX = 0.0 ! + ! D323 D(97,96,98,101) -0.4675 -DE/DX = 0.0 ! + ! D324 D(97,96,98,102) -178.4433 -DE/DX = 0.0 ! + ! D325 D(96,97,99,103) 176.599 -DE/DX = 0.0 ! + ! D326 D(96,97,99,104) -2.6717 -DE/DX = 0.0 ! + ! D327 D(100,97,99,103) -2.301 -DE/DX = 0.0 ! + ! D328 D(100,97,99,104) 178.4283 -DE/DX = 0.0 ! + ! D329 D(96,98,101,104) -1.1266 -DE/DX = 0.0 ! + ! D330 D(96,98,101,105) -179.7712 -DE/DX = 0.0 ! + ! D331 D(102,98,101,104) 176.846 -DE/DX = 0.0 ! + ! D332 D(102,98,101,105) -1.7987 -DE/DX = 0.0 ! + ! D333 D(97,99,103,106) 179.5262 -DE/DX = 0.0 ! + ! D334 D(97,99,103,107) -0.0157 -DE/DX = 0.0 ! + ! D335 D(104,99,103,106) -1.2034 -DE/DX = 0.0 ! + ! D336 D(104,99,103,107) 179.2547 -DE/DX = 0.0 ! + ! D337 D(97,99,104,101) 1.037 -DE/DX = 0.0 ! + ! D338 D(97,99,104,108) -179.1355 -DE/DX = 0.0 ! + ! D339 D(103,99,104,101) -178.2504 -DE/DX = 0.0 ! + ! D340 D(103,99,104,108) 1.577 -DE/DX = 0.0 ! + ! D341 D(98,101,104,99) 0.8183 -DE/DX = 0.0 ! + ! D342 D(98,101,104,108) -179.0019 -DE/DX = 0.0 ! + ! D343 D(105,101,104,99) 179.4781 -DE/DX = 0.0 ! + ! D344 D(105,101,104,108) -0.342 -DE/DX = 0.0 ! + ! D345 D(99,103,106,109) 0.011 -DE/DX = 0.0 ! + ! D346 D(99,103,106,110) -179.318 -DE/DX = 0.0 ! + ! D347 D(107,103,106,109) 179.5405 -DE/DX = 0.0 ! + ! D348 D(107,103,106,110) 0.2114 -DE/DX = 0.0 ! + ! D349 D(99,104,108,109) -0.7866 -DE/DX = 0.0 ! + ! D350 D(99,104,108,111) 179.4729 -DE/DX = 0.0 ! + ! D351 D(101,104,108,109) 179.0329 -DE/DX = 0.0 ! + ! D352 D(101,104,108,111) -0.7076 -DE/DX = 0.0 ! + ! D353 D(103,106,109,108) 0.8108 -DE/DX = 0.0 ! + ! D354 D(103,106,109,112) -179.5659 -DE/DX = 0.0 ! + ! D355 D(110,106,109,108) -179.859 -DE/DX = 0.0 ! + ! D356 D(110,106,109,112) -0.2357 -DE/DX = 0.0 ! + ! D357 D(104,108,109,106) -0.4057 -DE/DX = 0.0 ! + ! D358 D(104,108,109,112) 179.9724 -DE/DX = 0.0 ! + ! D359 D(111,108,109,106) 179.3308 -DE/DX = 0.0 ! + ! D360 D(111,108,109,112) -0.291 -DE/DX = 0.0 ! + ! D361 D(4,116,118,130) -71.8644 -DE/DX = -0.0004 ! + ! D362 D(117,116,118,130) 172.808 -DE/DX = 0.0001 ! + ! D363 D(119,116,118,130) 55.9032 -DE/DX = 0.0003 ! + ! D364 D(4,116,119,12) 4.7723 -DE/DX = -0.0001 ! + ! D365 D(4,116,119,15) -154.584 -DE/DX = 0.0005 ! + ! D366 D(4,116,119,120) 119.5921 -DE/DX = -0.0001 ! + ! D367 D(4,116,119,121) -124.7931 -DE/DX = -0.0008 ! + ! D368 D(117,116,119,12) 122.006 -DE/DX = 0.0001 ! + ! D369 D(117,116,119,15) -37.3503 -DE/DX = 0.0007 ! + ! D370 D(117,116,119,120) -123.1742 -DE/DX = 0.0002 ! + ! D371 D(117,116,119,121) -7.5594 -DE/DX = -0.0005 ! + ! D372 D(118,116,119,12) -123.4566 -DE/DX = 0.0 ! + ! D373 D(118,116,119,15) 77.1871 -DE/DX = 0.0006 ! + ! D374 D(118,116,119,120) -8.6368 -DE/DX = 0.0 ! + ! D375 D(118,116,119,121) 106.978 -DE/DX = -0.0006 ! + ! D376 D(12,119,121,122) -42.2885 -DE/DX = -0.0005 ! + ! D377 D(12,119,121,126) 175.1703 -DE/DX = 0.0014 ! + ! D378 D(116,119,121,122) 84.8433 -DE/DX = 0.0008 ! + ! D379 D(116,119,121,126) -57.6979 -DE/DX = 0.0027 ! + ! D380 D(120,119,121,122) -162.745 -DE/DX = -0.0001 ! + ! D381 D(120,119,121,126) 54.7138 -DE/DX = 0.0018 ! + ! D382 D(15,121,122,123) 59.6868 -DE/DX = 0.0015 ! + ! D383 D(15,121,122,124) 177.3527 -DE/DX = 0.0015 ! + ! D384 D(15,121,122,125) -64.3866 -DE/DX = 0.0015 ! + ! D385 D(119,121,122,123) 175.4728 -DE/DX = 0.0001 ! + ! D386 D(119,121,122,124) -66.8613 -DE/DX = 0.0001 ! + ! D387 D(119,121,122,125) 51.3994 -DE/DX = 0.0001 ! + ! D388 D(126,121,122,123) -41.2553 -DE/DX = -0.0016 ! + ! D389 D(126,121,122,124) 76.4106 -DE/DX = -0.0016 ! + ! D390 D(126,121,122,125) -165.3287 -DE/DX = -0.0016 ! + ! D391 D(119,121,126,127) 115.6504 -DE/DX = -0.0012 ! + ! D392 D(119,121,126,128) -125.0422 -DE/DX = -0.0025 ! + ! D393 D(119,121,126,129) -8.6218 -DE/DX = -0.0011 ! + ! D394 D(122,121,126,127) -27.9471 -DE/DX = 0.0001 ! + ! D395 D(122,121,126,128) 91.3603 -DE/DX = -0.0012 ! + ! D396 D(122,121,126,129) -152.2193 -DE/DX = 0.0002 ! + ! D397 D(74,131,132,134) 179.4806 -DE/DX = 0.0 ! + ! D398 D(74,131,132,136) -0.5642 -DE/DX = 0.0 ! + ! D399 D(133,131,132,134) -1.0243 -DE/DX = 0.0 ! + ! D400 D(133,131,132,136) 178.9309 -DE/DX = 0.0 ! + ! D401 D(131,132,136,135) -0.8956 -DE/DX = 0.0 ! + ! D402 D(131,132,136,138) 179.6491 -DE/DX = 0.0 ! + ! D403 D(134,132,136,135) 179.0598 -DE/DX = 0.0 ! + ! D404 D(134,132,136,138) -0.3955 -DE/DX = 0.0 ! + ! D405 D(70,135,136,132) 1.0153 -DE/DX = 0.0 ! + ! D406 D(70,135,136,138) -179.5317 -DE/DX = 0.0 ! + ! D407 D(137,135,136,132) -179.0185 -DE/DX = 0.0 ! + ! D408 D(137,135,136,138) 0.4345 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + Largest change from initial coordinates is atom 10 1.653 Angstoms. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 20:09:16 2021, MaxMem= 4294967296 cpu: 201.1 elap: 14.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 8.31D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.115953 -5.525640 -2.069466 + 2 6 0 -3.415776 -4.469409 -2.926130 + 3 6 0 -2.770328 -3.241285 -2.758102 + 4 6 0 -1.814086 -3.059454 -1.750555 + 5 6 0 -1.546192 -4.124932 -0.884842 + 6 6 0 -2.191187 -5.350118 -1.034948 + 7 1 0 -3.619601 -6.482060 -2.198600 + 8 1 0 -4.153639 -4.569130 -3.719343 + 9 1 0 -0.822463 -3.974165 -0.090111 + 10 1 0 -1.969536 -6.168311 -0.352210 + 11 8 0 -3.109155 -2.208543 -3.594426 + 12 6 0 -3.085061 -0.936732 -2.924562 + 13 1 0 -3.771087 -0.983085 -2.070204 + 14 1 0 -3.462973 -0.207737 -3.645896 + 15 17 0 -1.466801 1.964183 -3.767585 + 16 6 0 -1.069612 3.132383 0.297736 + 17 7 0 -2.213844 2.560707 -0.152580 + 18 1 0 -2.212815 2.184815 -1.096024 + 19 7 0 -0.045892 3.089363 -0.594515 + 20 1 0 -0.284845 2.673719 -1.492362 + 21 6 0 1.049084 4.055761 -0.683963 + 22 6 0 0.817112 4.901635 -1.950371 + 23 1 0 0.979377 4.695453 0.196409 + 24 6 0 3.571449 4.271321 -1.158108 + 25 6 0 1.976663 5.834347 -2.288061 + 26 1 0 0.653256 4.221490 -2.801109 + 27 1 0 -0.118539 5.459385 -1.815284 + 28 6 0 3.266472 5.031401 -2.445793 + 29 1 0 4.477278 3.661127 -1.261883 + 30 1 0 3.780634 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0 1.317339 -5.023122 2.353456 + 137 1 0 -0.809187 -5.281161 2.243750 + 138 1 0 1.531486 -6.077986 2.191515 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374300 0.0355101 0.0301318 + Leave Link 202 at Thu Oct 7 20:09:16 2021, MaxMem= 4294967296 cpu: 4.3 elap: 0.4 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) 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(A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -101.48421 -88.79359 -19.15362 -19.15158 -19.11455 + Alpha occ. eigenvalues -- -19.10694 -19.09961 -14.37209 -14.36116 -14.35957 + Alpha occ. eigenvalues -- -14.35516 -10.30024 -10.29998 -10.29189 -10.27149 + Alpha occ. eigenvalues -- -10.24216 -10.23961 -10.23874 -10.23352 -10.23214 + Alpha occ. eigenvalues -- -10.23022 -10.22883 -10.22780 -10.22127 -10.21591 + Alpha occ. eigenvalues -- -10.20549 -10.20466 -10.19589 -10.19519 -10.19373 + Alpha occ. eigenvalues -- -10.19322 -10.19142 -10.18909 -10.18877 -10.18846 + Alpha occ. eigenvalues -- -10.18837 -10.18651 -10.18639 -10.18637 -10.18576 + Alpha occ. eigenvalues -- -10.18560 -10.18553 -10.18541 -10.18523 -10.18494 + Alpha occ. eigenvalues -- -10.18480 -10.18436 -10.18327 -10.18293 -10.18185 + Alpha occ. eigenvalues -- -10.18184 -10.18154 -10.18116 -10.18080 -10.18076 + Alpha occ. eigenvalues -- -10.18062 -10.18017 -10.17980 -10.17950 -10.17891 + Alpha occ. eigenvalues -- -10.17555 -10.17452 -10.17378 -10.17287 -10.17138 + Alpha occ. eigenvalues -- -10.16979 -10.16978 -10.16647 -10.16071 -9.42406 + Alpha occ. eigenvalues -- -7.88012 -7.19049 -7.18398 -7.18357 -5.85000 + Alpha occ. eigenvalues -- -5.84317 -5.84040 -1.10066 -1.07656 -1.06177 + Alpha occ. eigenvalues -- -1.02713 -1.01138 -1.00817 -0.99525 -0.96607 + Alpha occ. eigenvalues -- -0.93504 -0.88596 -0.88438 -0.87002 -0.86315 + Alpha occ. eigenvalues -- -0.85717 -0.84162 -0.83749 -0.83302 -0.81332 + Alpha occ. eigenvalues -- -0.81086 -0.79532 -0.79196 -0.79010 -0.78008 + Alpha occ. eigenvalues -- -0.77699 -0.77107 -0.76950 -0.76803 -0.76287 + Alpha occ. eigenvalues -- -0.74937 -0.74590 -0.74533 -0.74422 -0.73141 + Alpha occ. eigenvalues -- -0.72952 -0.72513 -0.72068 -0.71508 -0.69693 + Alpha occ. eigenvalues -- -0.69460 -0.69239 -0.68358 -0.67392 -0.66460 + Alpha occ. eigenvalues -- -0.65875 -0.65589 -0.64093 -0.63659 -0.63164 + Alpha occ. eigenvalues -- -0.63075 -0.62090 -0.61814 -0.61696 -0.60849 + Alpha occ. eigenvalues -- -0.60424 -0.60042 -0.59926 -0.59029 -0.58712 + Alpha occ. eigenvalues -- -0.58472 -0.57297 -0.56387 -0.55823 -0.55726 + Alpha occ. eigenvalues -- -0.55427 -0.54536 -0.53464 -0.53206 -0.52661 + Alpha occ. eigenvalues -- -0.52460 -0.52011 -0.51704 -0.51482 -0.51033 + Alpha occ. eigenvalues -- -0.50902 -0.50589 -0.50149 -0.49396 -0.49058 + Alpha occ. eigenvalues -- -0.48941 -0.48893 -0.48087 -0.47935 -0.47559 + Alpha occ. eigenvalues -- -0.47201 -0.46806 -0.46596 -0.46258 -0.46022 + Alpha occ. eigenvalues -- -0.46017 -0.45667 -0.45380 -0.45346 -0.45234 + Alpha occ. eigenvalues -- -0.44875 -0.44611 -0.44414 -0.44254 -0.43866 + Alpha occ. eigenvalues -- -0.43844 -0.43686 -0.43389 -0.43196 -0.43005 + Alpha occ. eigenvalues -- -0.42965 -0.42823 -0.42671 -0.42395 -0.42355 + Alpha occ. eigenvalues -- -0.42191 -0.42092 -0.41923 -0.41700 -0.41523 + Alpha occ. eigenvalues -- -0.41336 -0.41016 -0.40813 -0.40622 -0.40204 + Alpha occ. eigenvalues -- -0.39983 -0.39883 -0.39770 -0.39639 -0.39439 + Alpha occ. eigenvalues -- -0.39210 -0.39140 -0.38953 -0.38932 -0.38516 + Alpha occ. eigenvalues -- -0.38071 -0.38010 -0.37886 -0.37785 -0.37433 + Alpha occ. eigenvalues -- -0.37320 -0.37080 -0.36838 -0.36699 -0.36630 + Alpha occ. eigenvalues -- -0.36431 -0.36397 -0.36241 -0.36021 -0.35899 + Alpha occ. eigenvalues -- -0.35575 -0.35285 -0.34953 -0.34869 -0.34734 + Alpha occ. eigenvalues -- -0.34348 -0.34262 -0.34050 -0.33884 -0.33808 + Alpha occ. eigenvalues -- -0.33745 -0.33640 -0.33498 -0.33313 -0.32988 + Alpha occ. eigenvalues -- -0.32814 -0.32682 -0.32264 -0.30886 -0.30532 + Alpha occ. eigenvalues -- -0.30209 -0.29291 -0.29172 -0.28879 -0.28314 + Alpha occ. eigenvalues -- -0.27789 -0.27567 -0.26755 -0.26166 -0.25860 + Alpha occ. eigenvalues -- -0.25419 -0.24957 -0.24840 -0.23534 -0.23191 + Alpha occ. eigenvalues -- -0.22729 -0.22478 -0.22118 -0.21030 + Alpha virt. eigenvalues -- -0.05879 -0.05583 -0.05067 -0.03406 -0.02548 + Alpha virt. eigenvalues -- -0.02039 -0.01835 -0.01384 -0.00739 -0.00536 + Alpha virt. eigenvalues -- 0.01089 0.01433 0.02715 0.03089 0.03216 + Alpha virt. eigenvalues -- 0.03715 0.04093 0.04750 0.05106 0.05268 + Alpha virt. eigenvalues -- 0.05481 0.05851 0.05951 0.06538 0.06664 + Alpha virt. eigenvalues -- 0.06791 0.06987 0.07298 0.07467 0.07533 + Alpha virt. eigenvalues -- 0.07818 0.08144 0.08282 0.08459 0.08520 + Alpha virt. eigenvalues -- 0.08772 0.09016 0.09143 0.09167 0.09539 + Alpha virt. eigenvalues -- 0.09739 0.09791 0.10108 0.10370 0.10414 + Alpha virt. eigenvalues -- 0.10480 0.10661 0.10834 0.11041 0.11180 + Alpha virt. eigenvalues -- 0.11438 0.11578 0.11937 0.12026 0.12145 + Alpha virt. eigenvalues -- 0.12288 0.12475 0.12521 0.12771 0.12935 + Alpha virt. eigenvalues -- 0.13109 0.13283 0.13457 0.13560 0.13927 + Alpha virt. eigenvalues -- 0.14157 0.14181 0.14341 0.14545 0.14570 + Alpha virt. eigenvalues -- 0.14681 0.14961 0.15156 0.15279 0.15415 + Alpha virt. eigenvalues -- 0.15845 0.16050 0.16127 0.16249 0.16626 + Alpha virt. eigenvalues -- 0.16909 0.17058 0.17290 0.17516 0.17697 + Alpha virt. eigenvalues -- 0.17995 0.18220 0.18340 0.18610 0.18737 + Alpha virt. eigenvalues -- 0.18857 0.19167 0.19232 0.19502 0.19770 + Alpha virt. eigenvalues -- 0.19947 0.20127 0.20643 0.20676 0.21030 + Alpha virt. eigenvalues -- 0.21081 0.21184 0.21466 0.21745 0.22064 + Alpha virt. eigenvalues -- 0.22291 0.22499 0.22630 0.22890 0.23092 + Alpha virt. eigenvalues -- 0.23327 0.23853 0.23890 0.24128 0.24355 + Alpha virt. eigenvalues -- 0.24480 0.24907 0.25121 0.25384 0.25745 + Alpha virt. eigenvalues -- 0.25877 0.26082 0.26231 0.26447 0.26631 + Alpha virt. eigenvalues -- 0.27113 0.27254 0.27367 0.27507 0.27974 + Alpha virt. eigenvalues -- 0.28341 0.28689 0.28731 0.29243 0.29519 + Alpha virt. eigenvalues -- 0.29694 0.30149 0.30586 0.30838 0.31099 + Alpha virt. eigenvalues -- 0.31635 0.31771 0.32588 0.32716 0.33354 + Alpha virt. eigenvalues -- 0.33608 0.34040 0.34254 0.34428 0.34735 + Alpha virt. eigenvalues -- 0.35602 0.35827 0.36518 0.36614 0.36934 + Alpha virt. eigenvalues -- 0.37065 0.37735 0.37841 0.38080 0.38214 + Alpha virt. eigenvalues -- 0.38603 0.38768 0.38805 0.39100 0.39260 + Alpha virt. eigenvalues -- 0.39627 0.39911 0.40008 0.40180 0.40510 + Alpha virt. eigenvalues -- 0.40748 0.40837 0.41093 0.41458 0.41649 + Alpha virt. eigenvalues -- 0.41935 0.42153 0.42399 0.42527 0.42840 + Alpha virt. eigenvalues -- 0.43078 0.43518 0.43672 0.43956 0.44070 + Alpha virt. eigenvalues -- 0.44273 0.44377 0.44741 0.44997 0.45057 + Alpha virt. eigenvalues -- 0.45224 0.45578 0.45757 0.45994 0.46148 + Alpha virt. eigenvalues -- 0.46372 0.46649 0.47000 0.47204 0.47345 + Alpha virt. eigenvalues -- 0.47466 0.47812 0.48004 0.48179 0.48284 + Alpha virt. eigenvalues -- 0.48566 0.48693 0.48760 0.48811 0.49119 + Alpha virt. eigenvalues -- 0.49281 0.49437 0.49659 0.49961 0.50025 + Alpha virt. eigenvalues -- 0.50545 0.50735 0.50799 0.50999 0.51310 + Alpha virt. eigenvalues -- 0.51345 0.51418 0.51632 0.51872 0.52081 + Alpha virt. eigenvalues -- 0.52337 0.52486 0.52955 0.53072 0.53252 + Alpha virt. eigenvalues -- 0.53427 0.53604 0.53988 0.54044 0.54648 + Alpha virt. eigenvalues -- 0.54900 0.54994 0.55203 0.55330 0.55676 + Alpha virt. eigenvalues -- 0.55793 0.56248 0.56555 0.56646 0.56842 + Alpha virt. eigenvalues -- 0.56961 0.57149 0.57279 0.57622 0.57803 + Alpha virt. eigenvalues -- 0.58193 0.58286 0.58359 0.58709 0.58800 + Alpha virt. eigenvalues -- 0.59058 0.59194 0.59543 0.59607 0.59919 + Alpha virt. eigenvalues -- 0.60160 0.60331 0.60482 0.60585 0.60695 + Alpha virt. eigenvalues -- 0.60855 0.60913 0.61011 0.61374 0.61416 + Alpha virt. eigenvalues -- 0.61497 0.61828 0.61883 0.61951 0.62126 + Alpha virt. eigenvalues -- 0.62257 0.62380 0.62596 0.62764 0.62822 + Alpha virt. eigenvalues -- 0.62939 0.63139 0.63204 0.63419 0.63542 + Alpha virt. eigenvalues -- 0.63584 0.63763 0.64013 0.64154 0.64287 + Alpha virt. eigenvalues -- 0.64406 0.64558 0.64699 0.64744 0.65050 + Alpha virt. eigenvalues -- 0.65224 0.65448 0.65628 0.65752 0.65891 + Alpha virt. eigenvalues -- 0.66026 0.66386 0.66494 0.66688 0.66803 + Alpha virt. eigenvalues -- 0.66976 0.67122 0.67267 0.67381 0.67598 + Alpha virt. eigenvalues -- 0.67784 0.68103 0.68195 0.68445 0.68644 + Alpha virt. eigenvalues -- 0.68720 0.68879 0.68997 0.69121 0.69317 + Alpha virt. eigenvalues -- 0.69400 0.69804 0.69836 0.69975 0.70205 + Alpha virt. eigenvalues -- 0.70288 0.70756 0.70854 0.70941 0.71244 + Alpha virt. eigenvalues -- 0.71362 0.71499 0.71603 0.71999 0.72223 + Alpha virt. eigenvalues -- 0.72394 0.72557 0.72980 0.73128 0.73404 + Alpha virt. eigenvalues -- 0.73814 0.73948 0.74017 0.74521 0.74688 + Alpha virt. eigenvalues -- 0.74835 0.75412 0.75487 0.75614 0.75668 + Alpha virt. eigenvalues -- 0.76175 0.76853 0.76937 0.77223 0.77410 + Alpha virt. eigenvalues -- 0.78030 0.78232 0.78576 0.78941 0.79301 + Alpha virt. eigenvalues -- 0.79815 0.79872 0.80226 0.80458 0.80683 + Alpha virt. eigenvalues -- 0.81055 0.81213 0.81647 0.81747 0.82084 + Alpha virt. eigenvalues -- 0.82645 0.82834 0.83404 0.83713 0.83965 + Alpha virt. eigenvalues -- 0.84597 0.84739 0.84920 0.85245 0.86100 + Alpha virt. eigenvalues -- 0.86201 0.86717 0.86792 0.87316 0.87958 + Alpha virt. eigenvalues -- 0.88339 0.88577 0.88905 0.89021 0.89387 + Alpha virt. eigenvalues -- 0.89638 0.90195 0.90478 0.91077 0.91643 + Alpha virt. eigenvalues -- 0.92054 0.92616 0.92958 0.93203 0.93317 + Alpha virt. eigenvalues -- 0.93897 0.94151 0.94816 0.95140 0.95348 + Alpha virt. eigenvalues -- 0.95792 0.95932 0.96645 0.97062 0.97403 + Alpha virt. eigenvalues -- 0.97600 0.97851 0.98585 0.98911 0.98996 + Alpha virt. eigenvalues -- 0.99444 0.99625 1.00118 1.00984 1.01130 + Alpha virt. eigenvalues -- 1.01461 1.01524 1.02747 1.02814 1.02973 + Alpha virt. eigenvalues -- 1.03326 1.03933 1.04503 1.04678 1.05085 + Alpha virt. eigenvalues -- 1.05184 1.05852 1.06296 1.06544 1.06980 + Alpha virt. eigenvalues -- 1.07319 1.07966 1.08478 1.09267 1.09743 + Alpha virt. eigenvalues -- 1.10210 1.11210 1.11769 1.12292 1.12438 + Alpha virt. eigenvalues -- 1.12790 1.13502 1.13749 1.14208 1.14990 + Alpha virt. eigenvalues -- 1.15510 1.15779 1.16755 1.17168 1.18107 + Alpha virt. eigenvalues -- 1.18312 1.18557 1.18981 1.19620 1.20374 + Alpha virt. eigenvalues -- 1.20633 1.20777 1.21090 1.21949 1.22197 + Alpha virt. eigenvalues -- 1.22949 1.23235 1.23606 1.23865 1.25045 + Alpha virt. eigenvalues -- 1.25786 1.26215 1.26492 1.26712 1.27423 + Alpha virt. eigenvalues -- 1.27613 1.27918 1.28174 1.28913 1.29260 + Alpha virt. eigenvalues -- 1.29512 1.29903 1.30282 1.30463 1.30917 + Alpha virt. eigenvalues -- 1.31377 1.31654 1.32029 1.32138 1.32515 + Alpha virt. eigenvalues -- 1.32618 1.33043 1.33396 1.33834 1.34309 + Alpha virt. eigenvalues -- 1.34523 1.34833 1.35182 1.35277 1.35801 + Alpha virt. eigenvalues -- 1.35884 1.36461 1.36746 1.36985 1.37334 + Alpha virt. eigenvalues -- 1.37835 1.38211 1.38348 1.38562 1.38903 + Alpha virt. eigenvalues -- 1.39433 1.39542 1.39717 1.40036 1.40255 + Alpha virt. eigenvalues -- 1.40913 1.41111 1.41702 1.42270 1.42877 + Alpha virt. eigenvalues -- 1.43010 1.43408 1.44180 1.44283 1.45190 + Alpha virt. eigenvalues -- 1.45440 1.45960 1.46385 1.46685 1.46764 + Alpha virt. eigenvalues -- 1.47698 1.48182 1.48588 1.48758 1.49357 + Alpha virt. eigenvalues -- 1.49891 1.50510 1.50935 1.51197 1.51687 + Alpha virt. eigenvalues -- 1.52130 1.53127 1.54009 1.54792 1.55237 + Alpha virt. eigenvalues -- 1.55975 1.56130 1.56416 1.56993 1.57723 + Alpha virt. eigenvalues -- 1.57866 1.58364 1.59183 1.60168 1.60445 + Alpha virt. eigenvalues -- 1.61151 1.61929 1.62096 1.62986 1.63115 + Alpha virt. eigenvalues -- 1.63748 1.64000 1.64209 1.64697 1.64760 + Alpha virt. eigenvalues -- 1.65769 1.66038 1.66744 1.67110 1.67693 + Alpha virt. eigenvalues -- 1.68126 1.69131 1.69297 1.69572 1.70053 + Alpha virt. eigenvalues -- 1.70569 1.70706 1.70978 1.71647 1.71808 + Alpha virt. eigenvalues -- 1.72265 1.72731 1.72747 1.73004 1.73486 + Alpha virt. eigenvalues -- 1.73920 1.74090 1.74396 1.74749 1.75009 + Alpha virt. eigenvalues -- 1.75579 1.75627 1.76003 1.76102 1.76546 + Alpha virt. eigenvalues -- 1.76735 1.77102 1.77221 1.77397 1.77898 + Alpha virt. eigenvalues -- 1.77990 1.78431 1.78991 1.79065 1.79246 + Alpha virt. eigenvalues -- 1.79604 1.79697 1.80137 1.80181 1.80722 + Alpha virt. eigenvalues -- 1.80809 1.81081 1.81257 1.81465 1.82019 + Alpha virt. eigenvalues -- 1.82235 1.82548 1.82933 1.83172 1.83444 + Alpha virt. eigenvalues -- 1.83650 1.83798 1.84101 1.84446 1.84545 + Alpha virt. eigenvalues -- 1.84816 1.84949 1.85240 1.85834 1.85972 + Alpha virt. eigenvalues -- 1.86056 1.86185 1.86587 1.86625 1.86832 + Alpha virt. eigenvalues -- 1.87132 1.87411 1.87496 1.87779 1.87871 + Alpha virt. eigenvalues -- 1.88006 1.88249 1.88390 1.88492 1.88827 + Alpha virt. eigenvalues -- 1.88832 1.88977 1.89335 1.89528 1.89676 + Alpha virt. eigenvalues -- 1.89911 1.90035 1.90197 1.90590 1.90831 + Alpha virt. eigenvalues -- 1.91224 1.91332 1.91690 1.91930 1.92337 + Alpha virt. eigenvalues -- 1.92622 1.92747 1.93259 1.93388 1.93447 + Alpha virt. eigenvalues -- 1.93779 1.93965 1.94330 1.94583 1.94695 + Alpha virt. eigenvalues -- 1.95093 1.95363 1.95619 1.95814 1.96175 + Alpha virt. eigenvalues -- 1.96272 1.96523 1.96741 1.97037 1.97306 + Alpha virt. eigenvalues -- 1.97425 1.97505 1.97647 1.97956 1.98167 + Alpha virt. eigenvalues -- 1.98460 1.98562 1.98933 1.99207 1.99666 + Alpha virt. eigenvalues -- 1.99937 2.00007 2.00254 2.00532 2.00796 + Alpha virt. eigenvalues -- 2.01229 2.01319 2.01687 2.02045 2.02165 + Alpha virt. eigenvalues -- 2.02402 2.02473 2.02711 2.02894 2.03150 + Alpha virt. eigenvalues -- 2.03479 2.03865 2.04148 2.04462 2.04671 + Alpha virt. eigenvalues -- 2.04966 2.05467 2.06104 2.06280 2.06416 + Alpha virt. eigenvalues -- 2.06538 2.06608 2.07447 2.07639 2.07945 + Alpha virt. eigenvalues -- 2.08360 2.08428 2.08935 2.09266 2.09772 + Alpha virt. eigenvalues -- 2.10200 2.11034 2.11216 2.11651 2.11765 + Alpha virt. eigenvalues -- 2.12215 2.12559 2.12871 2.13036 2.13304 + Alpha virt. eigenvalues -- 2.13995 2.14424 2.14690 2.14838 2.14998 + Alpha virt. eigenvalues -- 2.15233 2.15547 2.15703 2.16031 2.16071 + Alpha virt. eigenvalues -- 2.16785 2.16964 2.17329 2.17727 2.18076 + Alpha virt. eigenvalues -- 2.18321 2.18748 2.19164 2.19657 2.19794 + Alpha virt. eigenvalues -- 2.20276 2.20516 2.20610 2.21053 2.21433 + Alpha virt. eigenvalues -- 2.21463 2.21938 2.22234 2.22285 2.22634 + Alpha virt. eigenvalues -- 2.23063 2.23368 2.23431 2.23722 2.23921 + Alpha virt. eigenvalues -- 2.24187 2.24380 2.24681 2.24896 2.25290 + Alpha virt. eigenvalues -- 2.25496 2.25684 2.25808 2.26081 2.26382 + Alpha virt. eigenvalues -- 2.26643 2.27092 2.27513 2.27719 2.27925 + Alpha virt. eigenvalues -- 2.28039 2.28381 2.28551 2.28993 2.29052 + Alpha virt. eigenvalues -- 2.29152 2.29461 2.29890 2.30061 2.30416 + Alpha virt. eigenvalues -- 2.30557 2.30657 2.31098 2.31226 2.31704 + Alpha virt. eigenvalues -- 2.31742 2.32174 2.32377 2.32667 2.32811 + Alpha virt. eigenvalues -- 2.33443 2.33844 2.34166 2.34419 2.35053 + Alpha virt. eigenvalues -- 2.35208 2.35583 2.35913 2.36265 2.36364 + Alpha virt. eigenvalues -- 2.36578 2.36970 2.37321 2.37578 2.38084 + Alpha virt. eigenvalues -- 2.38275 2.38491 2.38884 2.39550 2.39904 + Alpha virt. eigenvalues -- 2.40081 2.40853 2.41152 2.41610 2.41893 + Alpha virt. eigenvalues -- 2.42551 2.43022 2.43310 2.43728 2.44039 + Alpha virt. eigenvalues -- 2.44306 2.44496 2.44642 2.45113 2.45429 + Alpha virt. eigenvalues -- 2.46071 2.46282 2.46521 2.47031 2.47267 + Alpha virt. eigenvalues -- 2.47621 2.48273 2.48558 2.48964 2.49432 + Alpha virt. eigenvalues -- 2.50006 2.50269 2.50489 2.50692 2.51328 + Alpha virt. eigenvalues -- 2.51443 2.51762 2.52024 2.52128 2.52707 + Alpha virt. eigenvalues -- 2.53371 2.53541 2.54106 2.54703 2.55041 + Alpha virt. eigenvalues -- 2.55400 2.55487 2.55808 2.56168 2.56702 + Alpha virt. eigenvalues -- 2.56932 2.57252 2.57593 2.58237 2.58469 + Alpha virt. eigenvalues -- 2.58574 2.58962 2.59073 2.59830 2.60098 + Alpha virt. eigenvalues -- 2.60625 2.61090 2.61319 2.61509 2.62005 + Alpha virt. eigenvalues -- 2.62555 2.62674 2.63191 2.63514 2.63911 + Alpha virt. eigenvalues -- 2.64077 2.64574 2.64642 2.64934 2.65153 + Alpha virt. eigenvalues -- 2.65802 2.65943 2.66295 2.66604 2.66702 + Alpha virt. eigenvalues -- 2.67009 2.67388 2.67903 2.68351 2.68405 + Alpha virt. eigenvalues -- 2.68778 2.69182 2.69360 2.69495 2.69957 + Alpha virt. eigenvalues -- 2.70054 2.70552 2.70979 2.71391 2.71895 + Alpha virt. eigenvalues -- 2.72657 2.72926 2.73343 2.74457 2.74556 + Alpha virt. eigenvalues -- 2.75191 2.75697 2.76345 2.76499 2.76917 + Alpha virt. eigenvalues -- 2.77136 2.77349 2.77378 2.78033 2.78291 + Alpha virt. eigenvalues -- 2.78600 2.79236 2.79535 2.79934 2.80239 + Alpha virt. eigenvalues -- 2.80804 2.81239 2.81874 2.82958 2.83085 + Alpha virt. eigenvalues -- 2.83632 2.84358 2.84572 2.84864 2.84983 + Alpha virt. eigenvalues -- 2.85364 2.86445 2.86767 2.87341 2.87682 + Alpha virt. eigenvalues -- 2.88674 2.89104 2.89723 2.90947 2.91572 + Alpha virt. eigenvalues -- 2.91912 2.93111 2.93755 2.94178 2.94580 + Alpha virt. eigenvalues -- 2.94819 2.95244 2.96515 2.96764 2.97377 + Alpha virt. eigenvalues -- 2.97598 3.00675 3.01522 3.02282 3.03231 + Alpha virt. eigenvalues -- 3.03495 3.03781 3.04729 3.04859 3.05196 + Alpha virt. eigenvalues -- 3.05393 3.05703 3.06256 3.06570 3.06635 + Alpha virt. eigenvalues -- 3.06965 3.07348 3.07441 3.07576 3.08204 + Alpha virt. eigenvalues -- 3.08809 3.09204 3.10621 3.10946 3.11178 + Alpha virt. eigenvalues -- 3.11426 3.11719 3.12124 3.12406 3.12761 + Alpha virt. eigenvalues -- 3.12995 3.13814 3.13846 3.14071 3.14534 + Alpha virt. eigenvalues -- 3.15317 3.15448 3.16742 3.18267 3.18649 + Alpha virt. eigenvalues -- 3.20084 3.20380 3.20542 3.21113 3.21721 + Alpha virt. eigenvalues -- 3.22188 3.22247 3.22784 3.23072 3.23478 + Alpha virt. eigenvalues -- 3.24363 3.24478 3.24795 3.24879 3.25343 + Alpha virt. eigenvalues -- 3.26137 3.26344 3.26854 3.27536 3.27611 + Alpha virt. eigenvalues -- 3.28419 3.28701 3.29266 3.29739 3.30208 + Alpha virt. eigenvalues -- 3.30709 3.31757 3.31891 3.32639 3.33042 + Alpha virt. eigenvalues -- 3.33488 3.33716 3.34459 3.34661 3.35187 + Alpha virt. eigenvalues -- 3.35472 3.35761 3.35920 3.36195 3.37440 + Alpha virt. eigenvalues -- 3.37756 3.38597 3.39548 3.39842 3.41345 + Alpha virt. eigenvalues -- 3.43749 3.49165 3.54072 3.54697 3.65692 + Alpha virt. eigenvalues -- 3.66480 3.70879 3.77161 3.78989 3.79269 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.024204 + 2 C -0.071215 + 3 C 0.274930 + 4 C -0.319353 + 5 C 0.012288 + 6 C -0.064844 + 7 H 0.062361 + 8 H 0.062569 + 9 H 0.117972 + 10 H 0.050704 + 11 O -0.545475 + 12 C 0.215184 + 13 H 0.134108 + 14 H 0.108293 + 15 Cl -0.298667 + 16 C 0.368104 + 17 N -0.465528 + 18 H 0.229702 + 19 N -0.455576 + 20 H 0.210316 + 21 C 0.017590 + 22 C -0.120320 + 23 H 0.115102 + 24 C -0.091953 + 25 C -0.136982 + 26 H 0.102046 + 27 H 0.102789 + 28 C -0.142050 + 29 H 0.105073 + 30 H 0.098981 + 31 H 0.092180 + 32 H 0.090490 + 33 H 0.089942 + 34 H 0.087284 + 35 C 0.082028 + 36 H 0.115937 + 37 C 0.609190 + 38 C -0.594316 + 39 C -0.079838 + 40 H 0.103338 + 41 H 0.092979 + 42 H 0.092540 + 43 C -0.098881 + 44 H 0.100868 + 45 H 0.104529 + 46 H 0.086969 + 47 C -0.044676 + 48 H 0.084278 + 49 H 0.092808 + 50 H 0.087456 + 51 O -0.541375 + 52 C -0.257662 + 53 C 0.067575 + 54 C -0.024536 + 55 C -0.149876 + 56 H 0.108308 + 57 H 0.147412 + 58 H 0.091129 + 59 H 0.108840 + 60 H 0.104022 + 61 H 0.112046 + 62 N -0.643642 + 63 C -0.034412 + 64 H 0.122281 + 65 H 0.103647 + 66 H 0.099947 + 67 C -0.041265 + 68 C 0.033457 + 69 C 0.000844 + 70 C -0.132737 + 71 H 0.022534 + 72 C -0.000873 + 73 H 0.059539 + 74 C -0.162205 + 75 H 0.079176 + 76 N -0.680260 + 77 C 0.468412 + 78 C 0.018415 + 79 C -0.344378 + 80 C -0.030692 + 81 H 0.018017 + 82 C -0.035933 + 83 H 0.100284 + 84 H 0.101589 + 85 H 0.152612 + 86 C 0.504282 + 87 O -0.511473 + 88 C 0.058591 + 89 H 0.094529 + 90 H 0.096979 + 91 C -0.204912 + 92 H 0.090647 + 93 H 0.140879 + 94 H 0.101376 + 95 O -0.441433 + 96 C -0.213573 + 97 C 0.155433 + 98 C 0.045981 + 99 C -0.230656 + 100 H 0.065393 + 101 C 0.002394 + 102 H 0.045737 + 103 C -0.007762 + 104 C -0.147004 + 105 H 0.036633 + 106 C -0.041173 + 107 H 0.101052 + 108 C -0.006493 + 109 C -0.024950 + 110 H 0.059412 + 111 H 0.040579 + 112 H 0.063487 + 113 C 0.036420 + 114 H 0.125775 + 115 S -0.396845 + 116 C 0.251233 + 117 H 0.172510 + 118 O -0.493609 + 119 C -0.164880 + 120 H 0.126952 + 121 C -0.517507 + 122 C -0.017455 + 123 H 0.107941 + 124 H 0.122420 + 125 H 0.121207 + 126 C -0.112776 + 127 H 0.143967 + 128 H 0.138785 + 129 H 0.165110 + 130 H 0.312537 + 131 C -0.007030 + 132 C -0.053544 + 133 H 0.071999 + 134 H 0.060880 + 135 C -0.030297 + 136 C -0.030155 + 137 H 0.045185 + 138 H 0.059934 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.038157 + 2 C -0.008646 + 3 C 0.274930 + 4 C -0.319353 + 5 C 0.130260 + 6 C -0.014141 + 11 O -0.545475 + 12 C 0.457585 + 15 Cl -0.298667 + 16 C 0.368104 + 17 N -0.235826 + 19 N -0.245260 + 21 C 0.132692 + 22 C 0.084516 + 24 C 0.112101 + 25 C 0.045688 + 28 C 0.035176 + 35 C 0.197965 + 37 C 0.609190 + 38 C -0.594316 + 39 C 0.209020 + 43 C 0.193485 + 47 C 0.219866 + 51 O -0.541375 + 52 C -0.257662 + 53 C 0.323295 + 54 C 0.175432 + 55 C 0.066192 + 62 N -0.643642 + 63 C 0.291463 + 67 C -0.041265 + 68 C 0.055991 + 69 C 0.060383 + 70 C -0.132737 + 72 C 0.078303 + 74 C -0.162205 + 76 N -0.680260 + 77 C 0.468412 + 78 C 0.018415 + 79 C -0.344378 + 80 C -0.012675 + 82 C 0.318552 + 86 C 0.504282 + 87 O -0.511473 + 88 C 0.250100 + 91 C 0.127990 + 95 O -0.441433 + 96 C -0.213573 + 97 C 0.220826 + 98 C 0.091718 + 99 C -0.230656 + 101 C 0.039027 + 103 C 0.093290 + 104 C -0.147004 + 106 C 0.018240 + 108 C 0.034086 + 109 C 0.038537 + 113 C 0.162195 + 115 S -0.396845 + 116 C 0.423743 + 118 O -0.181071 + 119 C -0.037928 + 121 C -0.517507 + 122 C 0.334112 + 126 C 0.335086 + 131 C 0.064968 + 132 C 0.007336 + 135 C 0.014888 + 136 C 0.029778 + Electronic spatial extent (au): = 44501.5348 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.9270 Y= 0.0470 Z= -3.7977 Tot= 5.4631 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -409.8734 YY= -406.6825 ZZ= -439.2449 + XY= 3.3366 XZ= -44.8800 YZ= -6.8527 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.7269 YY= 11.9177 ZZ= -20.6446 + XY= 3.3366 XZ= -44.8800 YZ= -6.8527 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -149.4597 YYY= -48.0380 ZZZ= -53.9001 XYY= 68.9176 + XXY= 27.6348 XXZ= -19.8356 XZZ= -76.7192 YZZ= 11.6765 + YYZ= -32.7209 XYZ= -20.0451 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23519.5393 YYYY= -21522.6628 ZZZZ= -15434.5256 XXXY= -386.6006 + XXXZ= -528.3920 YYYX= 446.7990 YYYZ= -259.6285 ZZZX= -827.0277 + ZZZY= 357.3127 XXYY= -7319.5365 XXZZ= -6523.1902 YYZZ= -6354.8922 + XXYZ= -86.0611 YYXZ= 38.4878 ZZXY= 27.1855 + N-N= 1.326409699208D+04 E-N=-3.518944507458D+04 KE= 3.689844024525D+03 + There are a total of 3192362 grid points. + ElSum from density= 518.0000470031 + ElSum from atomic densities= 518.0000660690 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.021227 3.021227 -0.022999 -0.048080 -0.004490 + 2 C 3.029588 3.029588 -0.026815 -0.007642 -0.032411 + 3 C 2.969076 2.969076 -0.021812 0.090590 -0.062460 + 4 C 3.013526 3.013526 0.027268 0.050889 -0.001473 + 5 C 3.019751 3.019751 0.027522 0.002523 0.021421 + 6 C 3.027309 3.027309 0.007425 -0.036349 0.027980 + 7 H 0.479065 0.479065 -0.070973 -0.134978 -0.018118 + 8 H 0.478668 0.478668 -0.106915 -0.024494 -0.109558 + 9 H 0.485966 0.485966 0.077265 0.000923 0.076570 + 10 H 0.481275 0.481275 0.028861 -0.114529 0.092157 + 11 O 4.072554 4.072554 0.057072 0.034306 0.169766 + 12 C 2.986449 2.986449 0.011273 -0.054247 -0.032516 + 13 H 0.484790 0.484790 -0.090591 -0.003294 0.080822 + 14 H 0.481695 0.481695 -0.067000 0.073614 -0.085112 + 15 Cl 8.585682 8.585682 0.125265 -0.136718 0.138107 + 16 C 2.942462 2.942462 -0.010696 -0.036357 -0.087321 + 17 N 3.532269 3.532269 -0.031533 -0.026048 0.017827 + 18 H 0.449798 0.449798 -0.004842 -0.045916 -0.104992 + 19 N 3.538102 3.538102 0.001890 0.072610 -0.033828 + 20 H 0.452447 0.452447 -0.016156 -0.048053 -0.097589 + 21 C 2.984253 2.984253 -0.013809 -0.035657 -0.035791 + 22 C 3.023002 3.023002 0.038084 0.024749 0.014366 + 23 H 0.486363 0.486363 0.012568 0.086211 0.066629 + 24 C 3.023356 3.023356 -0.021677 0.008842 -0.033343 + 25 C 3.019639 3.019639 -0.000562 -0.021109 -0.003463 + 26 H 0.489399 0.489399 -0.003743 -0.058760 -0.096201 + 27 H 0.483829 0.483829 -0.110300 0.082629 0.011179 + 28 C 3.019963 3.019963 -0.007603 0.007210 0.020575 + 29 H 0.484436 0.484436 0.118361 -0.061063 -0.021615 + 30 H 0.486072 0.486072 0.035516 0.092940 0.078357 + 31 H 0.483484 0.483484 -0.029122 0.067114 -0.116646 + 32 H 0.485892 0.485892 0.014217 0.090939 0.093146 + 33 H 0.483559 0.483559 0.105172 0.084038 -0.028375 + 34 H 0.486675 0.486675 -0.010220 -0.080104 -0.100554 + 35 C 2.988086 2.988086 0.014944 -0.024205 -0.056564 + 36 H 0.488394 0.488394 -0.032351 0.060032 0.077833 + 37 C 2.916074 2.916074 -0.025057 0.013861 0.027190 + 38 C 2.985799 2.985799 -0.003384 -0.002364 0.001208 + 39 C 3.040744 3.040744 0.004330 0.009170 -0.016474 + 40 H 0.487210 0.487210 -0.023403 -0.120956 0.028997 + 41 H 0.485232 0.485232 -0.000156 0.077710 0.108843 + 42 H 0.483321 0.483321 -0.121136 0.028811 -0.057396 + 43 C 3.043985 3.043985 -0.012922 0.018158 0.010838 + 44 H 0.490629 0.490629 0.067555 0.016388 -0.072059 + 45 H 0.488271 0.488271 -0.028344 -0.119533 0.013315 + 46 H 0.484262 0.484262 -0.114677 0.031927 -0.065598 + 47 C 3.042121 3.042121 -0.017160 -0.012308 0.001715 + 48 H 0.485909 0.485909 0.005341 0.079726 0.103703 + 49 H 0.488367 0.488367 0.079670 0.043830 -0.089517 + 50 H 0.484765 0.484765 -0.114684 0.039308 -0.059502 + 51 O 4.120720 4.120720 0.005862 0.042514 0.054741 + 52 C 2.963794 2.963794 -0.000842 0.027379 -0.013687 + 53 C 2.996381 2.996381 0.003000 -0.028150 -0.008337 + 54 C 3.021486 3.021486 0.002516 0.010617 0.011857 + 55 C 3.020157 3.020157 -0.017277 0.006452 0.008412 + 56 H 0.483674 0.483674 -0.124251 0.043615 0.021784 + 57 H 0.484921 0.484921 0.045491 0.091602 0.017182 + 58 H 0.483874 0.483874 -0.132482 -0.012877 0.024711 + 59 H 0.482261 0.482261 0.051585 -0.091133 0.090646 + 60 H 0.479796 0.479796 -0.068363 0.050132 0.115292 + 61 H 0.483962 0.483962 0.123694 0.017355 0.038470 + 62 N 3.509183 3.509183 0.004154 -0.003877 0.040968 + 63 C 3.043961 3.043961 0.000714 -0.011836 0.017624 + 64 H 0.488020 0.488020 0.007060 -0.048489 -0.111440 + 65 H 0.482460 0.482460 -0.022826 -0.121566 0.065748 + 66 H 0.484753 0.484753 -0.128742 0.047781 -0.002089 + 67 C 2.999758 2.999758 -0.049393 0.033834 0.002685 + 68 C 3.018613 3.018613 -0.013931 -0.037206 -0.023622 + 69 C 3.020333 3.020333 -0.025675 0.023012 -0.007910 + 70 C 2.999402 2.999402 0.002741 0.003977 -0.030196 + 71 H 0.480150 0.480150 -0.096570 -0.099758 -0.013253 + 72 C 3.014800 3.014800 0.050483 0.008627 -0.018990 + 73 H 0.485781 0.485781 -0.005442 0.113178 0.020567 + 74 C 2.999759 2.999759 0.003401 0.003425 -0.029892 + 75 H 0.481075 0.481075 0.084714 0.081737 0.018376 + 76 N 3.498345 3.498345 0.008166 0.040889 -0.041549 + 77 C 2.984201 2.984201 -0.039061 0.019286 -0.080091 + 78 C 2.987767 2.987767 -0.039344 0.075616 -0.076059 + 79 C 3.032687 3.032687 0.008803 -0.069580 0.038278 + 80 C 3.043388 3.043388 0.012852 -0.008419 0.075440 + 81 H 0.478772 0.478772 0.033207 0.034501 0.147207 + 82 C 3.042526 3.042526 0.017347 -0.003731 0.003689 + 83 H 0.479083 0.479083 0.045589 0.034612 0.133459 + 84 H 0.484645 0.484645 0.049958 0.100013 -0.069066 + 85 H 0.491310 0.491310 -0.078235 0.045337 0.012969 + 86 C 2.904780 2.904780 0.015394 -0.048111 -0.057286 + 87 O 4.056066 4.056066 0.019792 -0.055864 0.132076 + 88 C 2.980831 2.980831 -0.018158 0.026420 -0.041436 + 89 H 0.482102 0.482102 0.135409 0.021652 0.032272 + 90 H 0.484796 0.484796 -0.037070 -0.081053 0.094464 + 91 C 3.041818 3.041818 0.024570 -0.001174 0.033100 + 92 H 0.481875 0.481875 0.072472 -0.114441 0.032721 + 93 H 0.489668 0.489668 -0.094270 -0.039246 -0.020791 + 94 H 0.485791 0.485791 0.070155 0.049310 -0.097983 + 95 O 4.152746 4.152746 -0.030345 0.009773 -0.165267 + 96 C 3.002276 3.002276 -0.002475 0.057886 0.011510 + 97 C 3.010837 3.010837 -0.024544 -0.026372 0.001472 + 98 C 3.017377 3.017377 -0.000573 0.046493 0.005339 + 99 C 2.995698 2.995698 -0.004217 0.002139 -0.004442 + 100 H 0.484736 0.484736 -0.056314 -0.014349 0.090821 + 101 C 3.018113 3.018113 0.002800 -0.014459 -0.048285 + 102 H 0.480102 0.480102 0.080991 0.113238 -0.030073 + 103 C 3.012675 3.012675 -0.019113 0.029624 0.023385 + 104 C 2.999191 2.999191 -0.010855 0.006892 0.000188 + 105 H 0.478953 0.478953 0.083463 0.021972 -0.122222 + 106 C 3.019137 3.019137 -0.017772 -0.041142 -0.019733 + 107 H 0.484294 0.484294 -0.061839 -0.014227 0.088356 + 108 C 3.020680 3.020680 0.026233 0.031566 -0.028901 + 109 C 3.019977 3.019977 -0.017072 -0.049591 -0.016704 + 110 H 0.480578 0.480578 -0.060171 -0.129008 0.019515 + 111 H 0.479459 0.479459 0.080491 0.014523 -0.125893 + 112 H 0.479066 0.479066 0.007287 -0.115454 -0.100463 + 113 C 2.983163 2.983163 0.019046 0.021726 0.057060 + 114 H 0.485861 0.485861 -0.010628 -0.068112 -0.089594 + 115 S 8.141380 8.141380 0.038541 -0.069519 -0.044253 + 116 C 2.969081 2.969081 -0.028508 0.029430 0.060094 + 117 H 0.489020 0.489020 0.086965 -0.016806 -0.057770 + 118 O 4.101254 4.101254 -0.117263 -0.017724 -0.086727 + 119 C 3.017119 3.017119 0.006952 -0.043980 -0.032030 + 120 H 0.489550 0.489550 -0.006406 0.074246 0.064399 + 121 C 2.939397 2.939397 -0.002297 0.002904 -0.009917 + 122 C 3.039470 3.039470 0.017236 -0.014424 -0.005903 + 123 H 0.479439 0.479439 0.090690 0.055246 -0.097796 + 124 H 0.475759 0.475759 0.054576 -0.125605 0.001764 + 125 H 0.480705 0.480705 -0.114300 -0.013988 -0.080443 + 126 C 3.052282 3.052282 -0.000722 -0.042390 -0.005267 + 127 H 0.486271 0.486271 0.077736 -0.057333 -0.058863 + 128 H 0.491732 0.491732 0.023227 0.096694 -0.037184 + 129 H 0.487457 0.487457 0.000137 0.006913 0.106337 + 130 H 0.448581 0.448581 -0.072205 0.015498 0.044082 + 131 C 3.016262 3.016262 0.009650 0.044885 -0.019761 + 132 C 3.018279 3.018279 0.036025 -0.035547 -0.025915 + 133 H 0.484669 0.484669 0.079516 0.068267 0.016814 + 134 H 0.478972 0.478972 0.136991 -0.055866 -0.001607 + 135 C 3.017907 3.017907 -0.048198 -0.003204 -0.033895 + 136 C 3.018566 3.018566 0.035748 -0.037971 -0.027024 + 137 H 0.478876 0.478876 -0.108268 -0.097806 -0.020878 + 138 H 0.478765 0.478765 0.031538 -0.147349 -0.024893 + Tot 259.000024 259.000024 -0.182093 -0.289667 -0.529928 + + Dip from Atomic Chgs -1.363487 0.306946 -0.964881 + Total Dipole -1.545580 0.017279 -1.494809 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.042453 0.000000 -0.022999 -0.048080 -0.004490 -0.097156 + 2 C -0.059177 0.000000 -0.026815 -0.007642 -0.032411 -0.108997 + 3 C 0.061849 0.000000 -0.021812 0.090590 -0.062460 0.080328 + 4 C -0.027053 0.000000 0.027268 0.050889 -0.001473 -0.033300 + 5 C -0.039501 0.000000 0.027522 0.002523 0.021421 -0.092464 + 6 C -0.054619 0.000000 0.007425 -0.036349 0.027980 -0.109729 + 7 H 0.041870 0.000000 -0.070973 -0.134978 -0.018118 0.097037 + 8 H 0.042663 0.000000 -0.106915 -0.024494 -0.109558 0.100914 + 9 H 0.028067 0.000000 0.077265 0.000923 0.076570 0.090772 + 10 H 0.037450 0.000000 0.028861 -0.114529 0.092157 0.092705 + 11 O -0.145107 0.000000 0.057072 0.034306 0.169766 -0.227882 + 12 C 0.027102 0.000000 0.011273 -0.054247 -0.032516 -0.052340 + 13 H 0.030419 0.000000 -0.090591 -0.003294 0.080822 0.097790 + 14 H 0.036610 0.000000 -0.067000 0.073614 -0.085112 0.101988 + 15 Cl -0.171364 0.000000 0.125265 -0.136718 0.138107 -0.186141 + 16 C 0.115077 0.000000 -0.010696 -0.036357 -0.087321 0.260591 + 17 N -0.064538 0.000000 -0.031533 -0.026048 0.017827 -0.426288 + 18 H 0.100405 0.000000 -0.004842 -0.045916 -0.104992 0.302799 + 19 N -0.076203 0.000000 0.001890 0.072610 -0.033828 -0.433123 + 20 H 0.095105 0.000000 -0.016156 -0.048053 -0.097589 0.296457 + 21 C 0.031493 0.000000 -0.013809 -0.035657 -0.035791 0.026355 + 22 C -0.046005 0.000000 0.038084 0.024749 0.014366 -0.147367 + 23 H 0.027274 0.000000 0.012568 0.086211 0.066629 0.104678 + 24 C -0.046712 0.000000 -0.021677 0.008842 -0.033343 -0.148636 + 25 C -0.039277 0.000000 -0.000562 -0.021109 -0.003463 -0.147416 + 26 H 0.021202 0.000000 -0.003743 -0.058760 -0.096201 0.080582 + 27 H 0.032343 0.000000 -0.110300 0.082629 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472,-18.9171967,-3.6109738,-32.2559405,-0.2344081\PG=C01 [X(C58H69Cl1N + 4O5S1)]\\@ + + + TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING + DOESN'T HAPPEN AT ONCE. + - WOODY ALLEN + Leave Link 9999 at Thu Oct 7 20:09:33 2021, MaxMem= 4294967296 cpu: 5.6 elap: 0.4 + Job cpu time: 14 days 19 hours 14 minutes 21.6 seconds. + Elapsed time: 0 days 22 hours 41 minutes 59.2 seconds. + File lengths (MBytes): RWF= 1737 Int= 0 D2E= 0 Chk= 143 Scr= 1 + Normal termination of Gaussian 16 at Thu Oct 7 20:09:33 2021. + (Enter /n/sw/g16_nehalem/g16/l1.exe) + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1,79=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Thu Oct 7 20:09:33 2021, MaxMem= 4294967296 cpu: 0.5 elap: 0.0 + (Enter /n/sw/g16_nehalem/g16/l101.exe) + Structure from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + ----- + title + ----- + Charge = 0 Multiplicity = 1 + Redundant internal coordinates found in file. (old form). + C,0,3.6809245318,-5.0427973335,2.4051952342 + C,0,3.7924006771,-3.9332225994,3.2393457164 + C,0,3.0007128126,-2.8071605604,2.9978087242 + C,0,2.0844581042,-2.7818274734,1.9383524245 + C,0,2.0062917194,-3.8965504808,1.0970721114 + C,0,2.7981078862,-5.0202475343,1.3205972486 + H,0,4.2985412496,-5.9196491319,2.5916283075 + H,0,4.4932111308,-3.9121353305,4.0712068707 + H,0,1.3128257446,-3.8652219901,0.2626657998 + H,0,2.7232796668,-5.8788667765,0.6558610952 + O,0,3.1549844356,-1.7162032627,3.81439376 + C,0,2.9995682709,-0.4775665086,3.1013538365 + H,0,3.7306860126,-0.455107419,2.284243464 + H,0,3.2387452378,0.3145710489,3.8154176231 + Cl,0,0.9701176948,2.2033315811,3.7638334909 + C,0,0.6417579553,3.1976742033,-0.3535375955 + N,0,1.8254487779,2.7961176853,0.1722892554 + H,0,1.8232044893,2.4491162397,1.1267355966 + N,0,-0.413876331,3.0426580069,0.4876346201 + H,0,-0.170889136,2.6870492525,1.4098536501 + C,0,-1.6298751023,3.85644026,0.4896361016 + C,0,-1.5798842615,4.7596538534,1.7365560483 + H,0,-1.597813173,4.4756538447,-0.4073959511 + C,0,-4.1804738142,3.7463982982,0.8301377593 + C,0,-2.8687182671,5.5381678519,1.9842801148 + H,0,-1.3738364675,4.1307135386,2.6169984038 + H,0,-0.7199985744,5.4333532274,1.6293107547 + C,0,-4.0480597992,4.5749295464,2.1048408239 + H,0,-5.0022448267,3.0238726019,0.9093925604 + H,0,-4.4399067433,4.4131718489,-0.0007272409 + H,0,-2.7628839386,6.1447202041,2.8930981727 + H,0,-3.0488129594,6.2399936826,1.155268103 + H,0,-4.98314563,5.1197162479,2.2887713421 + H,0,-3.893400514,3.9114264136,2.970320357 + C,0,3.0516380207,2.6314917144,-0.5850317149 + H,0,2.9439552414,3.2686558281,-1.462647245 + C,0,3.1509839628,1.1601815191,-1.0076485691 + C,0,4.2920322567,3.14456094,0.210236309 + C,0,5.5399412501,2.9864392912,-0.6715634242 + H,0,5.7322724119,1.9355588864,-0.9227040815 + H,0,5.4426843194,3.5527468384,-1.6065628761 + H,0,6.4217084783,3.3678240512,-0.1414791826 + C,0,4.5028677754,2.3802297622,1.5243135526 + H,0,3.6394573222,2.4628650187,2.1968524843 + H,0,4.6950994269,1.3184525062,1.3441131487 + H,0,5.3648547572,2.80067038,2.0585684137 + C,0,4.0663954724,4.6351200634,0.5092901147 + H,0,3.9094468769,5.2053000873,-0.4155142909 + H,0,3.1898932369,4.7852896363,1.1502341158 + H,0,4.9411243208,5.052024701,1.0248937728 + O,0,2.9349812383,0.2753201381,-0.1626207025 + C,0,3.557875421,-0.5544078722,-2.7337041145 + C,0,3.593171969,1.8308618752,-3.3964758281 + C,0,3.9701629478,-0.3831169164,-4.2214506769 + C,0,3.4020983246,0.9691584369,-4.6424392862 + H,0,4.59397249,2.2812424481,-3.3771016006 + H,0,2.8446239956,2.6242511956,-3.3132425226 + H,0,5.0667757573,-0.3647766873,-4.284437694 + H,0,3.6115293195,-1.2207315696,-4.827278175 + H,0,3.9138880782,1.393733541,-5.5126681266 + H,0,2.3376501968,0.8866035689,-4.8902278645 + N,0,3.4527208626,0.8672368929,-2.2841439553 + C,0,4.6559955482,-1.2949101302,-1.9621842792 + H,0,4.3512022663,-1.518988408,-0.9377500625 + H,0,4.9106842763,-2.2293374058,-2.4749484506 + H,0,5.5584942925,-0.672850842,-1.9378640537 + C,0,2.1871336192,-1.230848643,-2.6411874224 + C,0,2.0781170657,-2.5904362358,-2.4397778841 + C,0,0.9969470551,-0.4744242296,-2.8380530898 + C,0,0.8207751705,-3.2470989196,-2.4544091853 + H,0,2.9613056553,-3.1974267508,-2.2591522783 + C,0,-0.2344506427,-1.081428835,-2.8842839278 + H,0,1.0495122259,0.6065454138,-2.9359734461 + C,0,-0.3611692288,-2.4842740781,-2.7085452377 + H,0,-1.1297359929,-0.4805886041,-3.039417874 + N,0,-3.1011121917,2.2308603716,-0.7728553901 + C,0,-3.3908089358,0.8790285851,-0.8121286845 + C,0,-3.2903535187,2.7843365023,-2.0474426794 + C,0,-3.7503628924,0.5644829708,-2.1236390103 + C,0,-3.6664821886,1.764472232,-2.8867046215 + H,0,-3.8963019057,1.8622363567,-3.9409529162 + C,0,-3.1146071402,4.2216184833,-2.4134625583 + H,0,-3.4641701711,4.3541674983,-3.4429125516 + H,0,-3.6944848715,4.9026856359,-1.7796290055 + H,0,-2.062046434,4.5254295066,-2.3761831832 + C,0,-4.2737266045,-0.6954868868,-2.6541766177 + O,0,-4.6441560376,-1.5581839292,-1.683540949 + C,0,-5.1818319697,-2.8390066386,-2.074942187 + H,0,-6.2114585354,-2.6887284284,-2.4248142381 + H,0,-4.6022101505,-3.2347532571,-2.9158794454 + C,0,-5.1159335096,-3.7331109791,-0.8575348641 + H,0,-5.5374670312,-4.7180859317,-1.093987463 + H,0,-4.0793757744,-3.8626582552,-0.5268104101 + H,0,-5.684995441,-3.3005621299,-0.0258014112 + O,0,-4.3928981708,-0.9458657846,-3.843604084 + C,0,-3.2890138699,-0.0572430052,0.3231095388 + C,0,-2.4339427965,-1.1360660561,0.2114174699 + C,0,-4.1511346163,0.0249659463,1.4520745576 + C,0,-2.432561849,-2.1800450403,1.1645277024 + H,0,-1.7547240408,-1.207091713,-0.6303642041 + C,0,-4.1459989439,-0.9552659362,2.4163988833 + H,0,-4.8457774133,0.8577902758,1.5354336117 + C,0,-1.604038977,-3.3238248164,1.0122226976 + C,0,-3.2972251758,-2.0891601461,2.3008727297 + H,0,-4.8138296545,-0.8816511172,3.2736112921 + C,0,-1.6114415076,-4.3233105073,1.9567468892 + H,0,-0.962699135,-3.3836145086,0.1385059402 + C,0,-3.2750541174,-3.1343049308,3.2624661818 + C,0,-2.4483157076,-4.2236447048,3.0961880789 + H,0,-0.9644793389,-5.1899908673,1.8356757661 + H,0,-3.9260901716,-3.0633320361,4.1329729276 + H,0,-2.4397657222,-5.0183045738,3.8403115258 + C,0,-2.8960770265,2.971636013,0.4819340572 + H,0,-2.7429716623,2.2063099674,1.2501416777 + S,0,0.5032509389,3.8272076518,-1.9245839474 + C,0,1.1108190189,-1.6328528909,1.7752714947 + H,0,0.1719803351,-1.9561847176,2.2411236417 + O,0,0.7716551382,-1.3781608301,0.4328363377 + C,0,1.6092529538,-0.3024563249,2.5112122507 + H,0,1.6952502064,0.4221177224,1.7016479681 + C,0,0.541116395,0.169175361,3.4669200646 + C,0,0.5166449666,-0.4394844358,4.8390501379 + H,0,-0.2451494599,0.0341134187,5.4660447425 + H,0,0.2456074404,-1.4993982008,4.715595573 + H,0,1.4875543172,-0.4014444657,5.3384943359 + C,0,-0.8229855941,0.4581427069,2.8766128471 + H,0,-1.5980300538,-0.2126897413,3.2569491552 + H,0,-0.9320249028,1.4878478806,3.2347367793 + H,0,-0.8183976665,0.4275832117,1.784738785 + H,0,1.5499616835,-0.974378479,-0.0054069876 + C,0,-1.6133905055,-3.1493308687,-2.7576293652 + C,0,-1.7014825131,-4.5029205247,-2.5267313561 + H,0,-2.5002154779,-2.5680773681,-2.9895215639 + H,0,-2.6682654893,-5.0012898955,-2.5585934815 + C,0,0.6978578584,-4.6438345818,-2.2223792397 + C,0,-0.5354640239,-5.2559459046,-2.2472739819 + H,0,1.5975099436,-5.2249845341,-2.0232310058 + H,0,-0.6171238891,-6.325175298,-2.0604535404 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 138 NQM= 138 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 0 1 1 1 1 + AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 16 12 1 1 35 12 14 1 14 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 34.9688527 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 + NucSpn= 0 0 1 1 3 0 2 1 2 1 + AtZEff= 5.6000000 3.6000000 1.0000000 1.0000000 14.2400000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.0000000 0.4037610 2.7928460 0.4037610 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 17.0000000 6.0000000 7.0000000 1.0000000 7.0000000 1.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 1 12 12 1 1 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 0 0 1 1 0 1 1 + AtZEff= 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 1 1 1 1 12 1 12 12 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 1 1 1 1 0 1 0 0 0 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 1 1 12 1 1 1 12 1 1 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 0 1 1 1 0 1 1 1 + AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 12 12 12 12 1 1 1 1 1 + AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 14 12 1 1 1 12 12 12 12 + AtmWgt= 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 2 0 1 1 1 0 0 0 0 + AtZEff= 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 + NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 12 1 12 1 14 12 12 12 12 + AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 1 0 1 0 1 2 0 0 0 0 + AtZEff= 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 12 1 1 1 12 16 12 1 1 + AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 1 0 1 1 1 0 0 0 1 1 + AtZEff= 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 12 1 1 1 16 12 12 12 12 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 1 1 0 0 0 0 0 1 + AtZEff= 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 12 1 12 12 1 12 1 12 12 1 + AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 + NucSpn= 0 1 0 0 1 0 1 0 0 1 + AtZEff= 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 12 1 32 12 1 16 12 1 + AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 31.9720718 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 + NucSpn= 1 1 0 1 0 0 1 0 0 1 + AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 13.6000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 16.0000000 6.0000000 1.0000000 8.0000000 6.0000000 1.0000000 + + Atom 121 122 123 124 125 126 127 128 129 130 + IAtWgt= 12 12 1 1 1 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 0 1 1 1 1 + AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 131 132 133 134 135 136 137 138 + IAtWgt= 12 12 1 1 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 0 0 1 1 + AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Oct 7 20:09:34 2021, MaxMem= 4294967296 cpu: 10.6 elap: 0.7 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3926 calculate D2E/DX2 analytically ! + ! R2 R(1,6) 1.3987 calculate D2E/DX2 analytically ! + ! R3 R(1,7) 1.0886 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.3975 calculate D2E/DX2 analytically ! + ! R5 R(2,8) 1.0879 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.4009 calculate D2E/DX2 analytically ! + ! R7 R(3,11) 1.3714 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3987 calculate D2E/DX2 analytically ! + ! R9 R(4,116) 1.5148 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.3927 calculate D2E/DX2 analytically ! + ! R11 R(5,9) 1.0854 calculate D2E/DX2 analytically ! + ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! + ! R13 R(11,12) 1.4376 calculate D2E/DX2 analytically ! + ! R14 R(12,13) 1.0967 calculate D2E/DX2 analytically ! + ! R15 R(12,14) 1.093 calculate D2E/DX2 analytically ! + ! R16 R(12,119) 1.5205 calculate D2E/DX2 analytically ! + ! R17 R(15,119) 2.8734 calculate D2E/DX2 analytically ! + ! R18 R(15,121) 2.1 frozen, calculate D2E/DX2 analyt! + ! R19 R(15,126) 2.6548 calculate D2E/DX2 analytically ! + ! R20 R(15,128) 2.1 frozen, calculate D2E/DX2 analyt! + ! R21 R(16,17) 1.356 calculate D2E/DX2 analytically ! + ! R22 R(16,19) 1.3587 calculate D2E/DX2 analytically ! + ! R23 R(16,115) 1.6981 calculate D2E/DX2 analytically ! + ! R24 R(17,18) 1.0156 calculate D2E/DX2 analytically ! + ! R25 R(17,35) 1.4506 calculate D2E/DX2 analytically ! + ! R26 R(19,20) 1.0178 calculate D2E/DX2 analytically ! + ! R27 R(19,21) 1.4632 calculate D2E/DX2 analytically ! + ! R28 R(21,22) 1.5405 calculate D2E/DX2 analytically ! + ! R29 R(21,23) 1.0905 calculate D2E/DX2 analytically ! + ! R30 R(21,113) 1.5447 calculate D2E/DX2 analytically ! + ! R31 R(22,25) 1.526 calculate D2E/DX2 analytically ! + ! R32 R(22,26) 1.1015 calculate D2E/DX2 analytically ! + ! R33 R(22,27) 1.0976 calculate D2E/DX2 analytically ! + ! R34 R(24,28) 1.5261 calculate D2E/DX2 analytically ! + ! R35 R(24,29) 1.0971 calculate D2E/DX2 analytically ! + ! R36 R(24,30) 1.0965 calculate D2E/DX2 analytically ! + ! R37 R(24,113) 1.5399 calculate D2E/DX2 analytically ! + ! R38 R(25,28) 1.5275 calculate D2E/DX2 analytically ! + ! R39 R(25,31) 1.0978 calculate D2E/DX2 analytically ! + ! R40 R(25,32) 1.101 calculate D2E/DX2 analytically ! + ! R41 R(28,33) 1.0977 calculate D2E/DX2 analytically ! + ! R42 R(28,34) 1.1015 calculate D2E/DX2 analytically ! + ! R43 R(35,36) 1.0899 calculate D2E/DX2 analytically ! + ! R44 R(35,37) 1.534 calculate D2E/DX2 analytically ! + ! R45 R(35,38) 1.5602 calculate D2E/DX2 analytically ! + ! R46 R(37,51) 1.2425 calculate D2E/DX2 analytically ! + ! R47 R(37,62) 1.344 calculate D2E/DX2 analytically ! + ! R48 R(38,39) 1.5362 calculate D2E/DX2 analytically ! + ! R49 R(38,43) 1.5347 calculate D2E/DX2 analytically ! + ! R50 R(38,47) 1.5369 calculate D2E/DX2 analytically ! + ! R51 R(39,40) 1.0975 calculate D2E/DX2 analytically ! + ! R52 R(39,41) 1.0974 calculate D2E/DX2 analytically ! + ! R53 R(39,42) 1.0972 calculate D2E/DX2 analytically ! + ! R54 R(43,44) 1.0975 calculate D2E/DX2 analytically ! + ! R55 R(43,45) 1.094 calculate D2E/DX2 analytically ! + ! R56 R(43,46) 1.0978 calculate D2E/DX2 analytically ! + ! R57 R(47,48) 1.0977 calculate D2E/DX2 analytically ! + ! R58 R(47,49) 1.0962 calculate D2E/DX2 analytically ! + ! R59 R(47,50) 1.0976 calculate D2E/DX2 analytically ! + ! R60 R(51,130) 1.8721 calculate D2E/DX2 analytically ! + ! R61 R(52,54) 1.5533 calculate D2E/DX2 analytically ! + ! R62 R(52,62) 1.4947 calculate D2E/DX2 analytically ! + ! R63 R(52,63) 1.5328 calculate D2E/DX2 analytically ! + ! R64 R(52,67) 1.5314 calculate D2E/DX2 analytically ! + ! R65 R(53,55) 1.5269 calculate D2E/DX2 analytically ! + ! R66 R(53,56) 1.0976 calculate D2E/DX2 analytically ! + ! R67 R(53,57) 1.0939 calculate D2E/DX2 analytically ! + ! R68 R(53,62) 1.4784 calculate D2E/DX2 analytically ! + ! R69 R(54,55) 1.526 calculate D2E/DX2 analytically ! + ! R70 R(54,58) 1.0986 calculate D2E/DX2 analytically ! + ! R71 R(54,59) 1.0942 calculate D2E/DX2 analytically ! + ! R72 R(55,60) 1.0952 calculate D2E/DX2 analytically ! + ! R73 R(55,61) 1.096 calculate D2E/DX2 analytically ! + ! R74 R(63,64) 1.0921 calculate D2E/DX2 analytically ! + ! R75 R(63,65) 1.0959 calculate D2E/DX2 analytically ! + ! R76 R(63,66) 1.0964 calculate D2E/DX2 analytically ! + ! R77 R(67,68) 1.3787 calculate D2E/DX2 analytically ! + ! R78 R(67,69) 1.4239 calculate D2E/DX2 analytically ! + ! R79 R(68,70) 1.4186 calculate D2E/DX2 analytically ! + ! R80 R(68,71) 1.0868 calculate D2E/DX2 analytically ! + ! R81 R(69,72) 1.3737 calculate D2E/DX2 analytically ! + ! R82 R(69,73) 1.0867 calculate D2E/DX2 analytically ! + ! R83 R(70,74) 1.4295 calculate D2E/DX2 analytically ! + ! R84 R(70,135) 1.4212 calculate D2E/DX2 analytically ! + ! R85 R(72,74) 1.4195 calculate D2E/DX2 analytically ! + ! R86 R(72,75) 1.0893 calculate D2E/DX2 analytically ! + ! R87 R(74,131) 1.4187 calculate D2E/DX2 analytically ! + ! R88 R(76,77) 1.3831 calculate D2E/DX2 analytically ! + ! R89 R(76,78) 1.4024 calculate D2E/DX2 analytically ! + ! R90 R(76,113) 1.4715 calculate D2E/DX2 analytically ! + ! R91 R(77,79) 1.3958 calculate D2E/DX2 analytically ! + ! R92 R(77,96) 1.475 calculate D2E/DX2 analytically ! + ! R93 R(78,80) 1.3733 calculate D2E/DX2 analytically ! + ! R94 R(78,82) 1.4935 calculate D2E/DX2 analytically ! + ! R95 R(79,80) 1.4245 calculate D2E/DX2 analytically ! + ! R96 R(79,86) 1.4639 calculate D2E/DX2 analytically ! + ! R97 R(80,81) 1.0834 calculate D2E/DX2 analytically ! + ! R98 R(82,83) 1.0952 calculate D2E/DX2 analytically ! + ! R99 R(82,84) 1.0963 calculate D2E/DX2 analytically ! + ! R100 R(82,85) 1.0962 calculate D2E/DX2 analytically ! + ! R101 R(86,87) 1.3504 calculate D2E/DX2 analytically ! + ! R102 R(86,95) 1.2213 calculate D2E/DX2 analytically ! + ! R103 R(87,88) 1.4432 calculate D2E/DX2 analytically ! + ! R104 R(88,89) 1.0978 calculate D2E/DX2 analytically ! + ! R105 R(88,90) 1.0953 calculate D2E/DX2 analytically ! + ! R106 R(88,91) 1.5119 calculate D2E/DX2 analytically ! + ! R107 R(91,92) 1.0972 calculate D2E/DX2 analytically ! + ! R108 R(91,93) 1.0957 calculate D2E/DX2 analytically ! + ! R109 R(91,94) 1.0967 calculate D2E/DX2 analytically ! + ! R110 R(96,97) 1.3811 calculate D2E/DX2 analytically ! + ! R111 R(96,98) 1.4229 calculate D2E/DX2 analytically ! + ! R112 R(97,99) 1.4136 calculate D2E/DX2 analytically ! + ! R113 R(97,100) 1.084 calculate D2E/DX2 analytically ! + ! R114 R(98,101) 1.3751 calculate D2E/DX2 analytically ! + ! R115 R(98,102) 1.0877 calculate D2E/DX2 analytically ! + ! R116 R(99,103) 1.4205 calculate D2E/DX2 analytically ! + ! R117 R(99,104) 1.4308 calculate D2E/DX2 analytically ! + ! R118 R(101,104) 1.4211 calculate D2E/DX2 analytically ! + ! R119 R(101,105) 1.0891 calculate D2E/DX2 analytically ! + ! R120 R(103,106) 1.3752 calculate D2E/DX2 analytically ! + ! R121 R(103,107) 1.0855 calculate D2E/DX2 analytically ! + ! R122 R(104,108) 1.4204 calculate D2E/DX2 analytically ! + ! R123 R(106,109) 1.4173 calculate D2E/DX2 analytically ! + ! R124 R(106,110) 1.0883 calculate D2E/DX2 analytically ! + ! R125 R(108,109) 1.3776 calculate D2E/DX2 analytically ! + ! R126 R(108,111) 1.0893 calculate D2E/DX2 analytically ! + ! R127 R(109,112) 1.0887 calculate D2E/DX2 analytically ! + ! R128 R(113,114) 1.0951 calculate D2E/DX2 analytically ! + ! R129 R(116,117) 1.0968 calculate D2E/DX2 analytically ! + ! R130 R(116,118) 1.4078 calculate D2E/DX2 analytically ! + ! R131 R(116,119) 1.6 frozen, calculate D2E/DX2 analyt! + ! R132 R(118,130) 0.9802 calculate D2E/DX2 analytically ! + ! R133 R(119,120) 1.0899 calculate D2E/DX2 analytically ! + ! R134 R(119,121) 1.5089 calculate D2E/DX2 analytically ! + ! R135 R(121,122) 1.5013 calculate D2E/DX2 analytically ! + ! R136 R(121,126) 1.5142 calculate D2E/DX2 analytically ! + ! R137 R(122,123) 1.0944 calculate D2E/DX2 analytically ! + ! R138 R(122,124) 1.101 calculate D2E/DX2 analytically ! + ! R139 R(122,125) 1.0925 calculate D2E/DX2 analytically ! + ! R140 R(126,127) 1.0933 calculate D2E/DX2 analytically ! + ! R141 R(126,128) 1.0956 calculate D2E/DX2 analytically ! + ! R142 R(126,129) 1.0923 calculate D2E/DX2 analytically ! + ! R143 R(131,132) 1.376 calculate D2E/DX2 analytically ! + ! R144 R(131,133) 1.0854 calculate D2E/DX2 analytically ! + ! R145 R(132,134) 1.0881 calculate D2E/DX2 analytically ! + ! R146 R(132,136) 1.4159 calculate D2E/DX2 analytically ! + ! R147 R(135,136) 1.3771 calculate D2E/DX2 analytically ! + ! R148 R(135,137) 1.0894 calculate D2E/DX2 analytically ! + ! R149 R(136,138) 1.0885 calculate D2E/DX2 analytically ! + ! A1 A(2,1,6) 120.1433 calculate D2E/DX2 analytically ! + ! A2 A(2,1,7) 119.5888 calculate D2E/DX2 analytically ! + ! A3 A(6,1,7) 120.2578 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 119.5453 calculate D2E/DX2 analytically ! + ! A5 A(1,2,8) 121.6688 calculate D2E/DX2 analytically ! + ! A6 A(3,2,8) 118.7801 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 121.0491 calculate D2E/DX2 analytically ! + ! A8 A(2,3,11) 118.3159 calculate D2E/DX2 analytically ! + ! A9 A(4,3,11) 120.6293 calculate D2E/DX2 analytically ! + ! A10 A(3,4,5) 118.489 calculate D2E/DX2 analytically ! + ! A11 A(3,4,116) 121.031 calculate D2E/DX2 analytically ! + ! A12 A(5,4,116) 120.252 calculate D2E/DX2 analytically ! + ! A13 A(4,5,6) 120.978 calculate D2E/DX2 analytically ! + ! A14 A(4,5,9) 118.3639 calculate D2E/DX2 analytically ! + ! A15 A(6,5,9) 120.658 calculate D2E/DX2 analytically ! + ! A16 A(1,6,5) 119.7573 calculate D2E/DX2 analytically ! + ! A17 A(1,6,10) 120.2827 calculate D2E/DX2 analytically ! + ! A18 A(5,6,10) 119.9587 calculate D2E/DX2 analytically ! + ! A19 A(3,11,12) 112.2035 calculate D2E/DX2 analytically ! + ! A20 A(11,12,13) 108.3679 calculate D2E/DX2 analytically ! + ! A21 A(11,12,14) 106.0659 calculate D2E/DX2 analytically ! + ! A22 A(11,12,119) 112.9904 calculate D2E/DX2 analytically ! + ! A23 A(13,12,14) 109.0291 calculate D2E/DX2 analytically ! + ! A24 A(13,12,119) 108.5448 calculate D2E/DX2 analytically ! + ! A25 A(14,12,119) 111.728 calculate D2E/DX2 analytically ! + ! A26 A(119,15,126) 55.3393 calculate D2E/DX2 analytically ! + ! A27 A(17,16,19) 113.8506 calculate D2E/DX2 analytically ! + ! A28 A(17,16,115) 122.6644 calculate D2E/DX2 analytically ! + ! A29 A(19,16,115) 123.4841 calculate D2E/DX2 analytically ! + ! A30 A(16,17,18) 117.6246 calculate D2E/DX2 analytically ! + ! A31 A(16,17,35) 124.6827 calculate D2E/DX2 analytically ! + ! A32 A(18,17,35) 116.9846 calculate D2E/DX2 analytically ! + ! A33 A(16,19,20) 114.5404 calculate D2E/DX2 analytically ! + ! A34 A(16,19,21) 125.6688 calculate D2E/DX2 analytically ! + ! A35 A(20,19,21) 113.0463 calculate D2E/DX2 analytically ! + ! A36 A(19,21,22) 107.4715 calculate D2E/DX2 analytically ! + ! A37 A(19,21,23) 106.8734 calculate D2E/DX2 analytically ! + ! A38 A(19,21,113) 111.2624 calculate D2E/DX2 analytically ! + ! A39 A(22,21,23) 109.3877 calculate D2E/DX2 analytically ! + ! A40 A(22,21,113) 111.4981 calculate D2E/DX2 analytically ! + ! A41 A(23,21,113) 110.1972 calculate D2E/DX2 analytically ! + ! A42 A(21,22,25) 113.7735 calculate D2E/DX2 analytically ! + ! A43 A(21,22,26) 108.5598 calculate D2E/DX2 analytically ! + ! A44 A(21,22,27) 107.8307 calculate D2E/DX2 analytically ! + ! A45 A(25,22,26) 108.6358 calculate D2E/DX2 analytically ! + ! A46 A(25,22,27) 111.3703 calculate D2E/DX2 analytically ! + ! A47 A(26,22,27) 106.3811 calculate D2E/DX2 analytically ! + ! A48 A(28,24,29) 111.2358 calculate D2E/DX2 analytically ! + ! A49 A(28,24,30) 108.8644 calculate D2E/DX2 analytically ! + ! A50 A(28,24,113) 112.9341 calculate D2E/DX2 analytically ! + ! A51 A(29,24,30) 106.141 calculate D2E/DX2 analytically ! + ! A52 A(29,24,113) 108.0443 calculate D2E/DX2 analytically ! + ! A53 A(30,24,113) 109.3883 calculate D2E/DX2 analytically ! + ! A54 A(22,25,28) 110.0717 calculate D2E/DX2 analytically ! + ! A55 A(22,25,31) 109.5645 calculate D2E/DX2 analytically ! + ! A56 A(22,25,32) 109.9453 calculate D2E/DX2 analytically ! + ! A57 A(28,25,31) 110.9484 calculate D2E/DX2 analytically ! + ! A58 A(28,25,32) 109.5789 calculate D2E/DX2 analytically ! + ! A59 A(31,25,32) 106.6737 calculate D2E/DX2 analytically ! + ! A60 A(24,28,25) 110.0862 calculate D2E/DX2 analytically ! + ! A61 A(24,28,33) 109.6022 calculate D2E/DX2 analytically ! + ! A62 A(24,28,34) 109.9665 calculate D2E/DX2 analytically ! + ! A63 A(25,28,33) 110.9745 calculate D2E/DX2 analytically ! + ! A64 A(25,28,34) 109.4798 calculate D2E/DX2 analytically ! + ! A65 A(33,28,34) 106.6728 calculate D2E/DX2 analytically ! + ! A66 A(17,35,36) 105.6965 calculate D2E/DX2 analytically ! + ! A67 A(17,35,37) 107.9041 calculate D2E/DX2 analytically ! + ! A68 A(17,35,38) 111.6293 calculate D2E/DX2 analytically ! + ! A69 A(36,35,37) 110.1992 calculate D2E/DX2 analytically ! + ! A70 A(36,35,38) 107.2626 calculate D2E/DX2 analytically ! + ! A71 A(37,35,38) 113.8498 calculate D2E/DX2 analytically ! + ! A72 A(35,37,51) 118.9757 calculate D2E/DX2 analytically ! + ! A73 A(35,37,62) 119.0293 calculate D2E/DX2 analytically ! + ! A74 A(51,37,62) 121.9898 calculate D2E/DX2 analytically ! + ! A75 A(35,38,39) 108.626 calculate D2E/DX2 analytically ! + ! A76 A(35,38,43) 112.4497 calculate D2E/DX2 analytically ! + ! A77 A(35,38,47) 107.5411 calculate D2E/DX2 analytically ! + ! A78 A(39,38,43) 109.1856 calculate D2E/DX2 analytically ! + ! A79 A(39,38,47) 109.3162 calculate D2E/DX2 analytically ! + ! A80 A(43,38,47) 109.6675 calculate D2E/DX2 analytically ! + ! A81 A(38,39,40) 111.8567 calculate D2E/DX2 analytically ! + ! A82 A(38,39,41) 111.3428 calculate D2E/DX2 analytically ! + ! A83 A(38,39,42) 109.8601 calculate D2E/DX2 analytically ! + ! A84 A(40,39,41) 108.342 calculate D2E/DX2 analytically ! + ! A85 A(40,39,42) 107.6107 calculate D2E/DX2 analytically ! + ! A86 A(41,39,42) 107.6649 calculate D2E/DX2 analytically ! + ! A87 A(38,43,44) 112.2776 calculate D2E/DX2 analytically ! + ! A88 A(38,43,45) 111.4975 calculate D2E/DX2 analytically ! + ! A89 A(38,43,46) 109.5003 calculate D2E/DX2 analytically ! + ! A90 A(44,43,45) 108.1943 calculate D2E/DX2 analytically ! + ! A91 A(44,43,46) 106.8963 calculate D2E/DX2 analytically ! + ! A92 A(45,43,46) 108.294 calculate D2E/DX2 analytically ! + ! A93 A(38,47,48) 111.1502 calculate D2E/DX2 analytically ! + ! A94 A(38,47,49) 111.3475 calculate D2E/DX2 analytically ! + ! A95 A(38,47,50) 110.0457 calculate D2E/DX2 analytically ! + ! A96 A(48,47,49) 107.8857 calculate D2E/DX2 analytically ! + ! A97 A(48,47,50) 108.2038 calculate D2E/DX2 analytically ! + ! A98 A(49,47,50) 108.0906 calculate D2E/DX2 analytically ! + ! A99 A(37,51,130) 131.3873 calculate D2E/DX2 analytically ! + ! A100 A(54,52,62) 101.6458 calculate D2E/DX2 analytically ! + ! A101 A(54,52,63) 110.1953 calculate D2E/DX2 analytically ! + ! A102 A(54,52,67) 110.1309 calculate D2E/DX2 analytically ! + ! A103 A(62,52,63) 111.0079 calculate D2E/DX2 analytically ! + ! A104 A(62,52,67) 109.815 calculate D2E/DX2 analytically ! + ! A105 A(63,52,67) 113.4198 calculate D2E/DX2 analytically ! + ! A106 A(55,53,56) 111.1038 calculate D2E/DX2 analytically ! + ! A107 A(55,53,57) 112.6904 calculate D2E/DX2 analytically ! + ! A108 A(55,53,62) 103.546 calculate D2E/DX2 analytically ! + ! A109 A(56,53,57) 108.9635 calculate D2E/DX2 analytically ! + ! A110 A(56,53,62) 109.9251 calculate D2E/DX2 analytically ! + ! A111 A(57,53,62) 110.5165 calculate D2E/DX2 analytically ! + ! A112 A(52,54,55) 105.2574 calculate D2E/DX2 analytically ! + ! A113 A(52,54,58) 108.7665 calculate D2E/DX2 analytically ! + ! A114 A(52,54,59) 111.0326 calculate D2E/DX2 analytically ! + ! A115 A(55,54,58) 109.9371 calculate D2E/DX2 analytically ! + ! A116 A(55,54,59) 113.8043 calculate D2E/DX2 analytically ! + ! A117 A(58,54,59) 107.9515 calculate D2E/DX2 analytically ! + ! A118 A(53,55,54) 103.203 calculate D2E/DX2 analytically ! + ! A119 A(53,55,60) 111.7848 calculate D2E/DX2 analytically ! + ! A120 A(53,55,61) 110.3969 calculate D2E/DX2 analytically ! + ! A121 A(54,55,60) 112.8792 calculate D2E/DX2 analytically ! + ! A122 A(54,55,61) 110.9261 calculate D2E/DX2 analytically ! + ! A123 A(60,55,61) 107.6618 calculate D2E/DX2 analytically ! + ! A124 A(37,62,52) 120.5814 calculate D2E/DX2 analytically ! + ! A125 A(37,62,53) 126.4325 calculate D2E/DX2 analytically ! + ! A126 A(52,62,53) 112.7657 calculate D2E/DX2 analytically ! + ! A127 A(52,63,64) 111.799 calculate D2E/DX2 analytically ! + ! A128 A(52,63,65) 110.0547 calculate D2E/DX2 analytically ! + ! A129 A(52,63,66) 109.0741 calculate D2E/DX2 analytically ! + ! A130 A(64,63,65) 109.1981 calculate D2E/DX2 analytically ! + ! A131 A(64,63,66) 108.9872 calculate D2E/DX2 analytically ! + ! A132 A(65,63,66) 107.6293 calculate D2E/DX2 analytically ! + ! A133 A(52,67,68) 121.0102 calculate D2E/DX2 analytically ! + ! A134 A(52,67,69) 120.3435 calculate D2E/DX2 analytically ! + ! A135 A(68,67,69) 118.5523 calculate D2E/DX2 analytically ! + ! A136 A(67,68,70) 121.6717 calculate D2E/DX2 analytically ! + ! A137 A(67,68,71) 120.7162 calculate D2E/DX2 analytically ! + ! A138 A(70,68,71) 117.6116 calculate D2E/DX2 analytically ! + ! A139 A(67,69,72) 121.2791 calculate D2E/DX2 analytically ! + ! A140 A(67,69,73) 120.0315 calculate D2E/DX2 analytically ! + ! A141 A(72,69,73) 118.6791 calculate D2E/DX2 analytically ! + ! A142 A(68,70,74) 119.1872 calculate D2E/DX2 analytically ! + ! A143 A(68,70,135) 121.9995 calculate D2E/DX2 analytically ! + ! A144 A(74,70,135) 118.8133 calculate D2E/DX2 analytically ! + ! A145 A(69,72,74) 120.8353 calculate D2E/DX2 analytically ! + ! A146 A(69,72,75) 119.8559 calculate D2E/DX2 analytically ! + ! A147 A(74,72,75) 119.2994 calculate D2E/DX2 analytically ! + ! A148 A(70,74,72) 118.3968 calculate D2E/DX2 analytically ! + ! A149 A(70,74,131) 119.0641 calculate D2E/DX2 analytically ! + ! A150 A(72,74,131) 122.5334 calculate D2E/DX2 analytically ! + ! A151 A(77,76,78) 109.3705 calculate D2E/DX2 analytically ! + ! A152 A(77,76,113) 123.055 calculate D2E/DX2 analytically ! + ! A153 A(78,76,113) 126.5225 calculate D2E/DX2 analytically ! + ! A154 A(76,77,79) 107.5113 calculate D2E/DX2 analytically ! + ! A155 A(76,77,96) 125.739 calculate D2E/DX2 analytically ! + ! A156 A(79,77,96) 126.719 calculate D2E/DX2 analytically ! + ! A157 A(76,78,80) 107.4154 calculate D2E/DX2 analytically ! + ! A158 A(76,78,82) 125.9201 calculate D2E/DX2 analytically ! + ! A159 A(80,78,82) 126.6644 calculate D2E/DX2 analytically ! + ! A160 A(77,79,80) 107.3564 calculate D2E/DX2 analytically ! + ! A161 A(77,79,86) 128.7992 calculate D2E/DX2 analytically ! + ! A162 A(80,79,86) 123.5017 calculate D2E/DX2 analytically ! + ! A163 A(78,80,79) 108.3216 calculate D2E/DX2 analytically ! + ! A164 A(78,80,81) 125.8562 calculate D2E/DX2 analytically ! + ! A165 A(79,80,81) 125.7859 calculate D2E/DX2 analytically ! + ! A166 A(78,82,83) 108.0146 calculate D2E/DX2 analytically ! + ! A167 A(78,82,84) 113.1984 calculate D2E/DX2 analytically ! + ! A168 A(78,82,85) 111.8005 calculate D2E/DX2 analytically ! + ! A169 A(83,82,84) 107.4233 calculate D2E/DX2 analytically ! + ! A170 A(83,82,85) 107.7519 calculate D2E/DX2 analytically ! + ! A171 A(84,82,85) 108.4247 calculate D2E/DX2 analytically ! + ! A172 A(79,86,87) 112.7949 calculate D2E/DX2 analytically ! + ! A173 A(79,86,95) 124.3533 calculate D2E/DX2 analytically ! + ! A174 A(87,86,95) 122.8382 calculate D2E/DX2 analytically ! + ! A175 A(86,87,88) 118.3093 calculate D2E/DX2 analytically ! + ! A176 A(87,88,89) 108.3231 calculate D2E/DX2 analytically ! + ! A177 A(87,88,90) 109.3733 calculate D2E/DX2 analytically ! + ! A178 A(87,88,91) 106.8715 calculate D2E/DX2 analytically ! + ! A179 A(89,88,90) 107.5233 calculate D2E/DX2 analytically ! + ! A180 A(89,88,91) 112.2386 calculate D2E/DX2 analytically ! + ! A181 A(90,88,91) 112.4248 calculate D2E/DX2 analytically ! + ! A182 A(88,91,92) 109.915 calculate D2E/DX2 analytically ! + ! A183 A(88,91,93) 110.7439 calculate D2E/DX2 analytically ! + ! A184 A(88,91,94) 110.7823 calculate D2E/DX2 analytically ! + ! A185 A(92,91,93) 108.8059 calculate D2E/DX2 analytically ! + ! A186 A(92,91,94) 108.5523 calculate D2E/DX2 analytically ! + ! A187 A(93,91,94) 107.9746 calculate D2E/DX2 analytically ! + ! A188 A(77,96,97) 118.444 calculate D2E/DX2 analytically ! + ! A189 A(77,96,98) 122.1522 calculate D2E/DX2 analytically ! + ! A190 A(97,96,98) 118.9745 calculate D2E/DX2 analytically ! + ! A191 A(96,97,99) 121.5305 calculate D2E/DX2 analytically ! + ! A192 A(96,97,100) 120.1276 calculate D2E/DX2 analytically ! + ! A193 A(99,97,100) 118.3328 calculate D2E/DX2 analytically ! + ! A194 A(96,98,101) 120.8628 calculate D2E/DX2 analytically ! + ! A195 A(96,98,102) 119.472 calculate D2E/DX2 analytically ! + ! A196 A(101,98,102) 119.6344 calculate D2E/DX2 analytically ! + ! A197 A(97,99,103) 121.5284 calculate D2E/DX2 analytically ! + ! A198 A(97,99,104) 119.2078 calculate D2E/DX2 analytically ! + ! A199 A(103,99,104) 119.2598 calculate D2E/DX2 analytically ! + ! A200 A(98,101,104) 120.9319 calculate D2E/DX2 analytically ! + ! A201 A(98,101,105) 120.0982 calculate D2E/DX2 analytically ! + ! A202 A(104,101,105) 118.9564 calculate D2E/DX2 analytically ! + ! A203 A(99,103,106) 120.559 calculate D2E/DX2 analytically ! + ! A204 A(99,103,107) 118.3761 calculate D2E/DX2 analytically ! + ! A205 A(106,103,107) 121.0633 calculate D2E/DX2 analytically ! + ! A206 A(99,104,101) 118.437 calculate D2E/DX2 analytically ! + ! A207 A(99,104,108) 118.7835 calculate D2E/DX2 analytically ! + ! A208 A(101,104,108) 122.7792 calculate D2E/DX2 analytically ! + ! A209 A(103,106,109) 120.2825 calculate D2E/DX2 analytically ! + ! A210 A(103,106,110) 119.9467 calculate D2E/DX2 analytically ! + ! A211 A(109,106,110) 119.7674 calculate D2E/DX2 analytically ! + ! A212 A(104,108,109) 120.6306 calculate D2E/DX2 analytically ! + ! A213 A(104,108,111) 118.9291 calculate D2E/DX2 analytically ! + ! A214 A(109,108,111) 120.4397 calculate D2E/DX2 analytically ! + ! A215 A(106,109,108) 120.4652 calculate D2E/DX2 analytically ! + ! A216 A(106,109,112) 119.5739 calculate D2E/DX2 analytically ! + ! A217 A(108,109,112) 119.9598 calculate D2E/DX2 analytically ! + ! A218 A(21,113,24) 113.2275 calculate D2E/DX2 analytically ! + ! A219 A(21,113,76) 114.0051 calculate D2E/DX2 analytically ! + ! A220 A(21,113,114) 106.3912 calculate D2E/DX2 analytically ! + ! A221 A(24,113,76) 109.2622 calculate D2E/DX2 analytically ! + ! A222 A(24,113,114) 108.0354 calculate D2E/DX2 analytically ! + ! A223 A(76,113,114) 105.4169 calculate D2E/DX2 analytically ! + ! A224 A(4,116,117) 106.3107 calculate D2E/DX2 analytically ! + ! A225 A(4,116,118) 113.2481 calculate D2E/DX2 analytically ! + ! A226 A(4,116,119) 112.3915 calculate D2E/DX2 analytically ! + ! A227 A(117,116,118) 104.603 calculate D2E/DX2 analytically ! + ! A228 A(117,116,119) 108.4461 calculate D2E/DX2 analytically ! + ! A229 A(118,116,119) 111.2978 calculate D2E/DX2 analytically ! + ! A230 A(116,118,130) 108.0319 calculate D2E/DX2 analytically ! + ! A231 A(12,119,15) 97.7367 calculate D2E/DX2 analytically ! + ! A232 A(12,119,116) 111.5684 calculate D2E/DX2 analytically ! + ! A233 A(12,119,120) 107.0209 calculate D2E/DX2 analytically ! + ! A234 A(12,119,121) 115.9416 calculate D2E/DX2 analytically ! + ! A235 A(15,119,116) 148.9077 calculate D2E/DX2 analytically ! + ! A236 A(15,119,120) 76.2077 calculate D2E/DX2 analytically ! + ! A237 A(116,119,120) 103.6341 calculate D2E/DX2 analytically ! + ! A238 A(116,119,121) 109.3119 calculate D2E/DX2 analytically ! + ! A239 A(120,119,121) 108.5747 calculate D2E/DX2 analytically ! + ! A240 A(15,121,122) 105.4753 calculate D2E/DX2 analytically ! + ! A241 A(119,121,122) 117.6273 calculate D2E/DX2 analytically ! + ! A242 A(119,121,126) 116.7731 calculate D2E/DX2 analytically ! + ! A243 A(122,121,126) 114.7718 calculate D2E/DX2 analytically ! + ! A244 A(121,122,123) 111.0709 calculate D2E/DX2 analytically ! + ! A245 A(121,122,124) 106.9681 calculate D2E/DX2 analytically ! + ! A246 A(121,122,125) 112.9066 calculate D2E/DX2 analytically ! + ! A247 A(123,122,124) 108.0283 calculate D2E/DX2 analytically ! + ! A248 A(123,122,125) 109.9762 calculate D2E/DX2 analytically ! + ! A249 A(124,122,125) 107.6719 calculate D2E/DX2 analytically ! + ! A250 A(15,126,127) 139.985 calculate D2E/DX2 analytically ! + ! A251 A(15,126,128) 48.7137 calculate D2E/DX2 analytically ! + ! A252 A(15,126,129) 110.4636 calculate D2E/DX2 analytically ! + ! A253 A(121,126,127) 112.7004 calculate D2E/DX2 analytically ! + ! A254 A(121,126,128) 98.1395 calculate D2E/DX2 analytically ! + ! A255 A(121,126,129) 112.3692 calculate D2E/DX2 analytically ! + ! A256 A(127,126,128) 113.1032 calculate D2E/DX2 analytically ! + ! A257 A(127,126,129) 109.4839 calculate D2E/DX2 analytically ! + ! A258 A(128,126,129) 110.698 calculate D2E/DX2 analytically ! + ! A259 A(74,131,132) 120.7873 calculate D2E/DX2 analytically ! + ! A260 A(74,131,133) 118.5233 calculate D2E/DX2 analytically ! + ! A261 A(132,131,133) 120.6875 calculate D2E/DX2 analytically ! + ! A262 A(131,132,134) 120.1669 calculate D2E/DX2 analytically ! + ! A263 A(131,132,136) 120.2376 calculate D2E/DX2 analytically ! + ! A264 A(134,132,136) 119.5955 calculate D2E/DX2 analytically ! + ! A265 A(70,135,136) 120.7538 calculate D2E/DX2 analytically ! + ! A266 A(70,135,137) 118.862 calculate D2E/DX2 analytically ! + ! A267 A(136,135,137) 120.3842 calculate D2E/DX2 analytically ! + ! A268 A(132,136,135) 120.3124 calculate D2E/DX2 analytically ! + ! A269 A(132,136,138) 119.6381 calculate D2E/DX2 analytically ! + ! A270 A(135,136,138) 120.0473 calculate D2E/DX2 analytically ! + ! A271 L(51,130,118,1,-1) 183.1811 calculate D2E/DX2 analytically ! + ! A272 L(51,130,118,1,-2) 153.612 calculate D2E/DX2 analytically ! + ! D1 D(6,1,2,3) 1.0451 calculate D2E/DX2 analytically ! + ! D2 D(6,1,2,8) -178.0671 calculate D2E/DX2 analytically ! + ! D3 D(7,1,2,3) 179.8917 calculate D2E/DX2 analytically ! + ! D4 D(7,1,2,8) 0.7795 calculate D2E/DX2 analytically ! + ! D5 D(2,1,6,5) -1.5941 calculate D2E/DX2 analytically ! + ! D6 D(2,1,6,10) 178.81 calculate D2E/DX2 analytically ! + ! D7 D(7,1,6,5) 179.5671 calculate D2E/DX2 analytically ! + ! D8 D(7,1,6,10) -0.0288 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) 0.7471 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,11) -178.3879 calculate D2E/DX2 analytically ! + ! D11 D(8,2,3,4) 179.885 calculate D2E/DX2 analytically ! + ! D12 D(8,2,3,11) 0.75 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,5) -1.9472 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,116) 172.5798 calculate D2E/DX2 analytically ! + ! D15 D(11,3,4,5) 177.1678 calculate D2E/DX2 analytically ! + ! D16 D(11,3,4,116) -8.3052 calculate D2E/DX2 analytically ! + ! D17 D(2,3,11,12) 144.3026 calculate D2E/DX2 analytically ! + ! D18 D(4,3,11,12) -34.8362 calculate D2E/DX2 analytically ! + ! D19 D(3,4,5,6) 1.3891 calculate D2E/DX2 analytically ! + ! D20 D(3,4,5,9) -178.548 calculate D2E/DX2 analytically ! + ! D21 D(116,4,5,6) -173.182 calculate D2E/DX2 analytically ! + ! D22 D(116,4,5,9) 6.881 calculate D2E/DX2 analytically ! + ! D23 D(3,4,116,117) -96.1792 calculate D2E/DX2 analytically ! + ! D24 D(3,4,116,118) 149.5144 calculate D2E/DX2 analytically ! + ! D25 D(3,4,116,119) 22.3187 calculate D2E/DX2 analytically ! + ! D26 D(5,4,116,117) 78.2519 calculate D2E/DX2 analytically ! + ! D27 D(5,4,116,118) -36.0545 calculate D2E/DX2 analytically ! + ! D28 D(5,4,116,119) -163.2502 calculate D2E/DX2 analytically ! + ! D29 D(4,5,6,1) 0.3584 calculate D2E/DX2 analytically ! + ! D30 D(4,5,6,10) 179.9556 calculate D2E/DX2 analytically ! + ! D31 D(9,5,6,1) -179.706 calculate D2E/DX2 analytically ! + ! D32 D(9,5,6,10) -0.1088 calculate D2E/DX2 analytically ! + ! D33 D(3,11,12,13) -57.5522 calculate D2E/DX2 analytically ! + ! D34 D(3,11,12,14) -174.4973 calculate D2E/DX2 analytically ! + ! D35 D(3,11,12,119) 62.7731 calculate D2E/DX2 analytically ! + ! D36 D(11,12,119,15) 123.7358 calculate D2E/DX2 analytically ! + ! D37 D(11,12,119,116) -45.6766 calculate D2E/DX2 analytically ! + ! D38 D(11,12,119,120) -158.388 calculate D2E/DX2 analytically ! + ! D39 D(11,12,119,121) 80.3212 calculate D2E/DX2 analytically ! + ! D40 D(13,12,119,15) -116.0401 calculate D2E/DX2 analytically ! + ! D41 D(13,12,119,116) 74.5475 calculate D2E/DX2 analytically ! + ! D42 D(13,12,119,120) -38.1638 calculate D2E/DX2 analytically ! + ! D43 D(13,12,119,121) -159.4547 calculate D2E/DX2 analytically ! + ! D44 D(14,12,119,15) 4.218 calculate D2E/DX2 analytically ! + ! D45 D(14,12,119,116) -165.1944 calculate D2E/DX2 analytically ! + ! D46 D(14,12,119,120) 82.0942 calculate D2E/DX2 analytically ! + ! D47 D(14,12,119,121) -39.1966 calculate D2E/DX2 analytically ! + ! D48 D(126,15,119,12) -156.6243 calculate D2E/DX2 analytically ! + ! D49 D(126,15,119,116) 4.0534 calculate D2E/DX2 analytically ! + ! D50 D(126,15,119,120) 97.6621 calculate D2E/DX2 analytically ! + ! D51 D(119,15,126,127) 113.374 calculate D2E/DX2 analytically ! + ! D52 D(119,15,126,128) -170.1458 calculate D2E/DX2 analytically ! + ! D53 D(119,15,126,129) -70.1035 calculate D2E/DX2 analytically ! + ! D54 D(19,16,17,18) -1.5505 calculate D2E/DX2 analytically ! + ! D55 D(19,16,17,35) 168.4907 calculate D2E/DX2 analytically ! + ! D56 D(115,16,17,18) 178.7699 calculate D2E/DX2 analytically ! + ! D57 D(115,16,17,35) -11.189 calculate D2E/DX2 analytically ! + ! D58 D(17,16,19,20) 2.6063 calculate D2E/DX2 analytically ! + ! D59 D(17,16,19,21) 151.6359 calculate D2E/DX2 analytically ! + ! D60 D(115,16,19,20) -177.717 calculate D2E/DX2 analytically ! + ! D61 D(115,16,19,21) -28.6874 calculate D2E/DX2 analytically ! + ! D62 D(16,17,35,36) 23.5769 calculate D2E/DX2 analytically ! + ! D63 D(16,17,35,37) -94.3084 calculate D2E/DX2 analytically ! + ! D64 D(16,17,35,38) 139.874 calculate D2E/DX2 analytically ! + ! D65 D(18,17,35,36) -166.3242 calculate D2E/DX2 analytically ! + ! D66 D(18,17,35,37) 75.7906 calculate D2E/DX2 analytically ! + ! D67 D(18,17,35,38) -50.0271 calculate D2E/DX2 analytically ! + ! D68 D(16,19,21,22) -107.5726 calculate D2E/DX2 analytically ! + ! D69 D(16,19,21,23) 9.7591 calculate D2E/DX2 analytically ! + ! D70 D(16,19,21,113) 130.1014 calculate D2E/DX2 analytically ! + ! D71 D(20,19,21,22) 41.8494 calculate D2E/DX2 analytically ! + ! D72 D(20,19,21,23) 159.181 calculate D2E/DX2 analytically ! + ! D73 D(20,19,21,113) -80.4766 calculate D2E/DX2 analytically ! + ! D74 D(19,21,22,25) -172.2067 calculate D2E/DX2 analytically ! + ! D75 D(19,21,22,26) -51.1265 calculate D2E/DX2 analytically ! + ! D76 D(19,21,22,27) 63.7401 calculate D2E/DX2 analytically ! + ! D77 D(23,21,22,25) 72.1126 calculate D2E/DX2 analytically ! + ! D78 D(23,21,22,26) -166.8072 calculate D2E/DX2 analytically ! + ! D79 D(23,21,22,27) -51.9406 calculate D2E/DX2 analytically ! + ! D80 D(113,21,22,25) -50.027 calculate D2E/DX2 analytically ! + ! D81 D(113,21,22,26) 71.0533 calculate D2E/DX2 analytically ! + ! D82 D(113,21,22,27) -174.0802 calculate D2E/DX2 analytically ! + ! D83 D(19,21,113,24) 165.8234 calculate D2E/DX2 analytically ! + ! D84 D(19,21,113,76) -68.437 calculate D2E/DX2 analytically ! + ! D85 D(19,21,113,114) 47.306 calculate D2E/DX2 analytically ! + ! D86 D(22,21,113,24) 45.8554 calculate D2E/DX2 analytically ! + ! D87 D(22,21,113,76) 171.595 calculate D2E/DX2 analytically ! + ! D88 D(22,21,113,114) -72.662 calculate D2E/DX2 analytically ! + ! D89 D(23,21,113,24) -75.8163 calculate D2E/DX2 analytically ! + ! D90 D(23,21,113,76) 49.9233 calculate D2E/DX2 analytically ! + ! D91 D(23,21,113,114) 165.6663 calculate D2E/DX2 analytically ! + ! D92 D(21,22,25,28) 56.9125 calculate D2E/DX2 analytically ! + ! D93 D(21,22,25,31) 179.1767 calculate D2E/DX2 analytically ! + ! D94 D(21,22,25,32) -63.8936 calculate D2E/DX2 analytically ! + ! D95 D(26,22,25,28) -64.1253 calculate D2E/DX2 analytically ! + ! D96 D(26,22,25,31) 58.1389 calculate D2E/DX2 analytically ! + ! D97 D(26,22,25,32) 175.0686 calculate D2E/DX2 analytically ! + ! D98 D(27,22,25,28) 179.0307 calculate D2E/DX2 analytically ! + ! D99 D(27,22,25,31) -58.7051 calculate D2E/DX2 analytically ! + ! D100 D(27,22,25,32) 58.2246 calculate D2E/DX2 analytically ! + ! D101 D(29,24,28,25) 178.1069 calculate D2E/DX2 analytically ! + ! D102 D(29,24,28,33) -59.5622 calculate D2E/DX2 analytically ! + ! D103 D(29,24,28,34) 57.401 calculate D2E/DX2 analytically ! + ! D104 D(30,24,28,25) -65.2803 calculate D2E/DX2 analytically ! + ! D105 D(30,24,28,33) 57.0506 calculate D2E/DX2 analytically ! + ! D106 D(30,24,28,34) 174.0138 calculate D2E/DX2 analytically ! + ! D107 D(113,24,28,25) 56.4211 calculate D2E/DX2 analytically ! + ! D108 D(113,24,28,33) 178.752 calculate D2E/DX2 analytically ! + ! D109 D(113,24,28,34) -64.2848 calculate D2E/DX2 analytically ! + ! D110 D(28,24,113,21) -50.357 calculate D2E/DX2 analytically ! + ! D111 D(28,24,113,76) -178.5949 calculate D2E/DX2 analytically ! + ! D112 D(28,24,113,114) 67.204 calculate D2E/DX2 analytically ! + ! D113 D(29,24,113,21) -173.8256 calculate D2E/DX2 analytically ! + ! D114 D(29,24,113,76) 57.9365 calculate D2E/DX2 analytically ! + ! D115 D(29,24,113,114) -56.2646 calculate D2E/DX2 analytically ! + ! D116 D(30,24,113,21) 71.0486 calculate D2E/DX2 analytically ! + ! D117 D(30,24,113,76) -57.1893 calculate D2E/DX2 analytically ! + ! D118 D(30,24,113,114) -171.3905 calculate D2E/DX2 analytically ! + ! D119 D(22,25,28,24) -58.7849 calculate D2E/DX2 analytically ! + ! D120 D(22,25,28,33) 179.6984 calculate D2E/DX2 analytically ! + ! D121 D(22,25,28,34) 62.213 calculate D2E/DX2 analytically ! + ! D122 D(31,25,28,24) 179.773 calculate D2E/DX2 analytically ! + ! D123 D(31,25,28,33) 58.2564 calculate D2E/DX2 analytically ! + ! D124 D(31,25,28,34) -59.229 calculate D2E/DX2 analytically ! + ! D125 D(32,25,28,24) 62.2411 calculate D2E/DX2 analytically ! + ! D126 D(32,25,28,33) -59.2756 calculate D2E/DX2 analytically ! + ! D127 D(32,25,28,34) -176.761 calculate D2E/DX2 analytically ! + ! D128 D(17,35,37,51) -46.7732 calculate D2E/DX2 analytically ! + ! D129 D(17,35,37,62) 132.4152 calculate D2E/DX2 analytically ! + ! D130 D(36,35,37,51) -161.7216 calculate D2E/DX2 analytically ! + ! D131 D(36,35,37,62) 17.4667 calculate D2E/DX2 analytically ! + ! D132 D(38,35,37,51) 77.723 calculate D2E/DX2 analytically ! + ! D133 D(38,35,37,62) -103.0887 calculate D2E/DX2 analytically ! + ! D134 D(17,35,38,39) -177.9307 calculate D2E/DX2 analytically ! + ! D135 D(17,35,38,43) 61.1059 calculate D2E/DX2 analytically ! + ! D136 D(17,35,38,47) -59.726 calculate D2E/DX2 analytically ! + ! D137 D(36,35,38,39) -62.5912 calculate D2E/DX2 analytically ! + ! D138 D(36,35,38,43) 176.4453 calculate D2E/DX2 analytically ! + ! D139 D(36,35,38,47) 55.6134 calculate D2E/DX2 analytically ! + ! D140 D(37,35,38,39) 59.5975 calculate D2E/DX2 analytically ! + ! D141 D(37,35,38,43) -61.366 calculate D2E/DX2 analytically ! + ! D142 D(37,35,38,47) 177.8021 calculate D2E/DX2 analytically ! + ! D143 D(35,37,51,130) 112.2871 calculate D2E/DX2 analytically ! + ! D144 D(62,37,51,130) -66.8761 calculate D2E/DX2 analytically ! + ! D145 D(35,37,62,52) -179.9748 calculate D2E/DX2 analytically ! + ! D146 D(35,37,62,53) -5.7743 calculate D2E/DX2 analytically ! + ! D147 D(51,37,62,52) -0.812 calculate D2E/DX2 analytically ! + ! D148 D(51,37,62,53) 173.3884 calculate D2E/DX2 analytically ! + ! D149 D(35,38,39,40) -62.1323 calculate D2E/DX2 analytically ! + ! D150 D(35,38,39,41) 59.251 calculate D2E/DX2 analytically ! + ! D151 D(35,38,39,42) 178.4296 calculate D2E/DX2 analytically ! + ! D152 D(43,38,39,40) 60.8208 calculate D2E/DX2 analytically ! + ! D153 D(43,38,39,41) -177.7959 calculate D2E/DX2 analytically ! + ! D154 D(43,38,39,42) -58.6172 calculate D2E/DX2 analytically ! + ! D155 D(47,38,39,40) -179.2074 calculate D2E/DX2 analytically ! + ! D156 D(47,38,39,41) -57.8241 calculate D2E/DX2 analytically ! + ! D157 D(47,38,39,42) 61.3545 calculate D2E/DX2 analytically ! + ! D158 D(35,38,43,44) -59.5759 calculate D2E/DX2 analytically ! + ! D159 D(35,38,43,45) 62.0257 calculate D2E/DX2 analytically ! + ! D160 D(35,38,43,46) -178.1485 calculate D2E/DX2 analytically ! + ! D161 D(39,38,43,44) 179.7821 calculate D2E/DX2 analytically ! + ! D162 D(39,38,43,45) -58.6163 calculate D2E/DX2 analytically ! + ! D163 D(39,38,43,46) 61.2095 calculate D2E/DX2 analytically ! + ! D164 D(47,38,43,44) 60.0269 calculate D2E/DX2 analytically ! + ! D165 D(47,38,43,45) -178.3715 calculate D2E/DX2 analytically ! + ! D166 D(47,38,43,46) -58.5456 calculate D2E/DX2 analytically ! + ! D167 D(35,38,47,48) -57.2534 calculate D2E/DX2 analytically ! + ! D168 D(35,38,47,49) 63.0623 calculate D2E/DX2 analytically ! + ! D169 D(35,38,47,50) -177.1028 calculate D2E/DX2 analytically ! + ! D170 D(39,38,47,48) 60.5047 calculate D2E/DX2 analytically ! + ! D171 D(39,38,47,49) -179.1796 calculate D2E/DX2 analytically ! + ! D172 D(39,38,47,50) -59.3447 calculate D2E/DX2 analytically ! + ! D173 D(43,38,47,48) -179.8201 calculate D2E/DX2 analytically ! + ! D174 D(43,38,47,49) -59.5043 calculate D2E/DX2 analytically ! + ! D175 D(43,38,47,50) 60.3305 calculate D2E/DX2 analytically ! + ! D176 D(37,51,118,116) -156.6842 calculate D2E/DX2 analytically ! + ! D177 D(62,52,54,55) -27.3623 calculate D2E/DX2 analytically ! + ! D178 D(62,52,54,58) 90.4109 calculate D2E/DX2 analytically ! + ! D179 D(62,52,54,59) -150.9428 calculate D2E/DX2 analytically ! + ! D180 D(63,52,54,55) -145.1256 calculate D2E/DX2 analytically ! + ! D181 D(63,52,54,58) -27.3525 calculate D2E/DX2 analytically ! + ! D182 D(63,52,54,59) 91.2939 calculate D2E/DX2 analytically ! + ! D183 D(67,52,54,55) 89.0084 calculate D2E/DX2 analytically ! + ! D184 D(67,52,54,58) -153.2184 calculate D2E/DX2 analytically ! + ! D185 D(67,52,54,59) -34.572 calculate D2E/DX2 analytically ! + ! D186 D(54,52,62,37) -177.7937 calculate D2E/DX2 analytically ! + ! D187 D(54,52,62,53) 7.2645 calculate D2E/DX2 analytically ! + ! D188 D(63,52,62,37) -60.618 calculate D2E/DX2 analytically ! + ! D189 D(63,52,62,53) 124.4403 calculate D2E/DX2 analytically ! + ! D190 D(67,52,62,37) 65.6051 calculate D2E/DX2 analytically ! + ! D191 D(67,52,62,53) -109.3366 calculate D2E/DX2 analytically ! + ! D192 D(54,52,63,64) -174.2395 calculate D2E/DX2 analytically ! + ! D193 D(54,52,63,65) -52.7041 calculate D2E/DX2 analytically ! + ! D194 D(54,52,63,66) 65.1591 calculate D2E/DX2 analytically ! + ! D195 D(62,52,63,64) 73.9429 calculate D2E/DX2 analytically ! + ! D196 D(62,52,63,65) -164.5217 calculate D2E/DX2 analytically ! + ! D197 D(62,52,63,66) -46.6586 calculate D2E/DX2 analytically ! + ! D198 D(67,52,63,64) -50.2555 calculate D2E/DX2 analytically ! + ! D199 D(67,52,63,65) 71.2799 calculate D2E/DX2 analytically ! + ! D200 D(67,52,63,66) -170.857 calculate D2E/DX2 analytically ! + ! D201 D(54,52,67,68) 96.589 calculate D2E/DX2 analytically ! + ! D202 D(54,52,67,69) -79.8344 calculate D2E/DX2 analytically ! + ! D203 D(62,52,67,68) -152.2738 calculate D2E/DX2 analytically ! + ! D204 D(62,52,67,69) 31.3028 calculate D2E/DX2 analytically ! + ! D205 D(63,52,67,68) -27.43 calculate D2E/DX2 analytically ! + ! D206 D(63,52,67,69) 156.1466 calculate D2E/DX2 analytically ! + ! D207 D(56,53,55,54) 86.0279 calculate D2E/DX2 analytically ! + ! D208 D(56,53,55,60) -35.5611 calculate D2E/DX2 analytically ! + ! D209 D(56,53,55,61) -155.3758 calculate D2E/DX2 analytically ! + ! D210 D(57,53,55,54) -151.3621 calculate D2E/DX2 analytically ! + ! D211 D(57,53,55,60) 87.0489 calculate D2E/DX2 analytically ! + ! D212 D(57,53,55,61) -32.7658 calculate D2E/DX2 analytically ! + ! D213 D(62,53,55,54) -31.924 calculate D2E/DX2 analytically ! + ! D214 D(62,53,55,60) -153.5129 calculate D2E/DX2 analytically ! + ! D215 D(62,53,55,61) 86.6724 calculate D2E/DX2 analytically ! + ! D216 D(55,53,62,37) -159.1253 calculate D2E/DX2 analytically ! + ! D217 D(55,53,62,52) 15.4611 calculate D2E/DX2 analytically ! + ! D218 D(56,53,62,37) 82.1058 calculate D2E/DX2 analytically ! + ! D219 D(56,53,62,52) -103.3077 calculate D2E/DX2 analytically ! + ! D220 D(57,53,62,37) -38.2067 calculate D2E/DX2 analytically ! + ! D221 D(57,53,62,52) 136.3797 calculate D2E/DX2 analytically ! + ! D222 D(52,54,55,53) 37.393 calculate D2E/DX2 analytically ! + ! D223 D(52,54,55,60) 158.2402 calculate D2E/DX2 analytically ! + ! D224 D(52,54,55,61) -80.8344 calculate D2E/DX2 analytically ! + ! D225 D(58,54,55,53) -79.5861 calculate D2E/DX2 analytically ! + ! D226 D(58,54,55,60) 41.261 calculate D2E/DX2 analytically ! + ! D227 D(58,54,55,61) 162.1865 calculate D2E/DX2 analytically ! + ! D228 D(59,54,55,53) 159.1914 calculate D2E/DX2 analytically ! + ! D229 D(59,54,55,60) -79.9614 calculate D2E/DX2 analytically ! + ! D230 D(59,54,55,61) 40.964 calculate D2E/DX2 analytically ! + ! D231 D(52,67,68,70) -175.0711 calculate D2E/DX2 analytically ! + ! D232 D(52,67,68,71) 5.1788 calculate D2E/DX2 analytically ! + ! D233 D(69,67,68,70) 1.415 calculate D2E/DX2 analytically ! + ! D234 D(69,67,68,71) -178.3351 calculate D2E/DX2 analytically ! + ! D235 D(52,67,69,72) 173.8158 calculate D2E/DX2 analytically ! + ! D236 D(52,67,69,73) -7.3683 calculate D2E/DX2 analytically ! + ! D237 D(68,67,69,72) -2.6945 calculate D2E/DX2 analytically ! + ! D238 D(68,67,69,73) 176.1214 calculate D2E/DX2 analytically ! + ! D239 D(67,68,70,74) 1.1589 calculate D2E/DX2 analytically ! + ! D240 D(67,68,70,135) -178.7775 calculate D2E/DX2 analytically ! + ! D241 D(71,68,70,74) -179.0835 calculate D2E/DX2 analytically ! + ! D242 D(71,68,70,135) 0.98 calculate D2E/DX2 analytically ! + ! D243 D(67,69,72,74) 1.3314 calculate D2E/DX2 analytically ! + ! D244 D(67,69,72,75) -179.7936 calculate D2E/DX2 analytically ! + ! D245 D(73,69,72,74) -177.5001 calculate D2E/DX2 analytically ! + ! D246 D(73,69,72,75) 1.3749 calculate D2E/DX2 analytically ! + ! D247 D(68,70,74,72) -2.5015 calculate D2E/DX2 analytically ! + ! D248 D(68,70,74,131) 178.3495 calculate D2E/DX2 analytically ! + ! D249 D(135,70,74,72) 177.437 calculate D2E/DX2 analytically ! + ! D250 D(135,70,74,131) -1.712 calculate D2E/DX2 analytically ! + ! D251 D(68,70,135,136) -179.7658 calculate D2E/DX2 analytically ! + ! D252 D(68,70,135,137) 0.2674 calculate D2E/DX2 analytically ! + ! D253 D(74,70,135,136) 0.2975 calculate D2E/DX2 analytically ! + ! D254 D(74,70,135,137) -179.6693 calculate D2E/DX2 analytically ! + ! D255 D(69,72,74,70) 1.284 calculate D2E/DX2 analytically ! + ! D256 D(69,72,74,131) -179.5983 calculate D2E/DX2 analytically ! + ! D257 D(75,72,74,70) -177.5971 calculate D2E/DX2 analytically ! + ! D258 D(75,72,74,131) 1.5206 calculate D2E/DX2 analytically ! + ! D259 D(70,74,131,132) 1.8601 calculate D2E/DX2 analytically ! + ! D260 D(70,74,131,133) -177.6457 calculate D2E/DX2 analytically ! + ! D261 D(72,74,131,132) -177.252 calculate D2E/DX2 analytically ! + ! D262 D(72,74,131,133) 3.2422 calculate D2E/DX2 analytically ! + ! D263 D(78,76,77,79) 0.7591 calculate D2E/DX2 analytically ! + ! D264 D(78,76,77,96) 178.8513 calculate D2E/DX2 analytically ! + ! D265 D(113,76,77,79) 169.7109 calculate D2E/DX2 analytically ! + ! D266 D(113,76,77,96) -12.1969 calculate D2E/DX2 analytically ! + ! D267 D(77,76,78,80) -1.482 calculate D2E/DX2 analytically ! + ! D268 D(77,76,78,82) 178.4189 calculate D2E/DX2 analytically ! + ! D269 D(113,76,78,80) -169.9528 calculate D2E/DX2 analytically ! + ! D270 D(113,76,78,82) 9.9482 calculate D2E/DX2 analytically ! + ! D271 D(77,76,113,21) 131.7445 calculate D2E/DX2 analytically ! + ! D272 D(77,76,113,24) -100.4525 calculate D2E/DX2 analytically ! + ! D273 D(77,76,113,114) 15.433 calculate D2E/DX2 analytically ! + ! D274 D(78,76,113,21) -61.2564 calculate D2E/DX2 analytically ! + ! D275 D(78,76,113,24) 66.5467 calculate D2E/DX2 analytically ! + ! D276 D(78,76,113,114) -177.5679 calculate D2E/DX2 analytically ! + ! D277 D(76,77,79,80) 0.2303 calculate D2E/DX2 analytically ! + ! D278 D(76,77,79,86) -173.1372 calculate D2E/DX2 analytically ! + ! D279 D(96,77,79,80) -177.8379 calculate D2E/DX2 analytically ! + ! D280 D(96,77,79,86) 8.7947 calculate D2E/DX2 analytically ! + ! D281 D(76,77,96,97) -120.0963 calculate D2E/DX2 analytically ! + ! D282 D(76,77,96,98) 67.5048 calculate D2E/DX2 analytically ! + ! D283 D(79,77,96,97) 57.6338 calculate D2E/DX2 analytically ! + ! D284 D(79,77,96,98) -114.7651 calculate D2E/DX2 analytically ! + ! D285 D(76,78,80,79) 1.6009 calculate D2E/DX2 analytically ! + ! D286 D(76,78,80,81) 179.5065 calculate D2E/DX2 analytically ! + ! D287 D(82,78,80,79) -178.2991 calculate D2E/DX2 analytically ! + ! D288 D(82,78,80,81) -0.3935 calculate D2E/DX2 analytically ! + ! D289 D(76,78,82,83) -172.5753 calculate D2E/DX2 analytically ! + ! D290 D(76,78,82,84) -53.7636 calculate D2E/DX2 analytically ! + ! D291 D(76,78,82,85) 69.0404 calculate D2E/DX2 analytically ! + ! D292 D(80,78,82,83) 7.3069 calculate D2E/DX2 analytically ! + ! D293 D(80,78,82,84) 126.1185 calculate D2E/DX2 analytically ! + ! D294 D(80,78,82,85) -111.0775 calculate D2E/DX2 analytically ! + ! D295 D(77,79,80,78) -1.1521 calculate D2E/DX2 analytically ! + ! D296 D(77,79,80,81) -179.0595 calculate D2E/DX2 analytically ! + ! D297 D(86,79,80,78) 172.6508 calculate D2E/DX2 analytically ! + ! D298 D(86,79,80,81) -5.2566 calculate D2E/DX2 analytically ! + ! D299 D(77,79,86,87) 11.7188 calculate D2E/DX2 analytically ! + ! D300 D(77,79,86,95) -169.5909 calculate D2E/DX2 analytically ! + ! D301 D(80,79,86,87) -160.6842 calculate D2E/DX2 analytically ! + ! D302 D(80,79,86,95) 18.0061 calculate D2E/DX2 analytically ! + ! D303 D(79,86,87,88) 179.8207 calculate D2E/DX2 analytically ! + ! D304 D(95,86,87,88) 1.1076 calculate D2E/DX2 analytically ! + ! D305 D(86,87,88,89) -75.5651 calculate D2E/DX2 analytically ! + ! D306 D(86,87,88,90) 41.3494 calculate D2E/DX2 analytically ! + ! D307 D(86,87,88,91) 163.3006 calculate D2E/DX2 analytically ! + ! D308 D(87,88,91,92) 178.6207 calculate D2E/DX2 analytically ! + ! D309 D(87,88,91,93) -61.1242 calculate D2E/DX2 analytically ! + ! D310 D(87,88,91,94) 58.657 calculate D2E/DX2 analytically ! + ! D311 D(89,88,91,92) 60.0059 calculate D2E/DX2 analytically ! + ! D312 D(89,88,91,93) -179.739 calculate D2E/DX2 analytically ! + ! D313 D(89,88,91,94) -59.9579 calculate D2E/DX2 analytically ! + ! D314 D(90,88,91,92) -61.369 calculate D2E/DX2 analytically ! + ! D315 D(90,88,91,93) 58.8861 calculate D2E/DX2 analytically ! + ! D316 D(90,88,91,94) 178.6673 calculate D2E/DX2 analytically ! + ! D317 D(77,96,97,99) -170.2621 calculate D2E/DX2 analytically ! + ! D318 D(77,96,97,100) 8.6184 calculate D2E/DX2 analytically ! + ! D319 D(98,96,97,99) 2.3832 calculate D2E/DX2 analytically ! + ! D320 D(98,96,97,100) -178.7363 calculate D2E/DX2 analytically ! + ! D321 D(77,96,98,101) 171.8925 calculate D2E/DX2 analytically ! + ! D322 D(77,96,98,102) -6.0833 calculate D2E/DX2 analytically ! + ! D323 D(97,96,98,101) -0.4675 calculate D2E/DX2 analytically ! + ! D324 D(97,96,98,102) -178.4433 calculate D2E/DX2 analytically ! + ! D325 D(96,97,99,103) 176.599 calculate D2E/DX2 analytically ! + ! D326 D(96,97,99,104) -2.6717 calculate D2E/DX2 analytically ! + ! D327 D(100,97,99,103) -2.301 calculate D2E/DX2 analytically ! + ! D328 D(100,97,99,104) 178.4283 calculate D2E/DX2 analytically ! + ! D329 D(96,98,101,104) -1.1266 calculate D2E/DX2 analytically ! + ! D330 D(96,98,101,105) -179.7712 calculate D2E/DX2 analytically ! + ! D331 D(102,98,101,104) 176.846 calculate D2E/DX2 analytically ! + ! D332 D(102,98,101,105) -1.7987 calculate D2E/DX2 analytically ! + ! D333 D(97,99,103,106) 179.5262 calculate D2E/DX2 analytically ! + ! D334 D(97,99,103,107) -0.0157 calculate D2E/DX2 analytically ! + ! D335 D(104,99,103,106) -1.2034 calculate D2E/DX2 analytically ! + ! D336 D(104,99,103,107) 179.2547 calculate D2E/DX2 analytically ! + ! D337 D(97,99,104,101) 1.037 calculate D2E/DX2 analytically ! + ! D338 D(97,99,104,108) -179.1355 calculate D2E/DX2 analytically ! + ! D339 D(103,99,104,101) -178.2504 calculate D2E/DX2 analytically ! + ! D340 D(103,99,104,108) 1.577 calculate D2E/DX2 analytically ! + ! D341 D(98,101,104,99) 0.8183 calculate D2E/DX2 analytically ! + ! D342 D(98,101,104,108) -179.0019 calculate D2E/DX2 analytically ! + ! D343 D(105,101,104,99) 179.4781 calculate D2E/DX2 analytically ! + ! D344 D(105,101,104,108) -0.342 calculate D2E/DX2 analytically ! + ! D345 D(99,103,106,109) 0.011 calculate D2E/DX2 analytically ! + ! D346 D(99,103,106,110) -179.318 calculate D2E/DX2 analytically ! + ! D347 D(107,103,106,109) 179.5405 calculate D2E/DX2 analytically ! + ! D348 D(107,103,106,110) 0.2114 calculate D2E/DX2 analytically ! + ! D349 D(99,104,108,109) -0.7866 calculate D2E/DX2 analytically ! + ! D350 D(99,104,108,111) 179.4729 calculate D2E/DX2 analytically ! + ! D351 D(101,104,108,109) 179.0329 calculate D2E/DX2 analytically ! + ! D352 D(101,104,108,111) -0.7076 calculate D2E/DX2 analytically ! + ! D353 D(103,106,109,108) 0.8108 calculate D2E/DX2 analytically ! + ! D354 D(103,106,109,112) -179.5659 calculate D2E/DX2 analytically ! + ! D355 D(110,106,109,108) -179.859 calculate D2E/DX2 analytically ! + ! D356 D(110,106,109,112) -0.2357 calculate D2E/DX2 analytically ! + ! D357 D(104,108,109,106) -0.4057 calculate D2E/DX2 analytically ! + ! D358 D(104,108,109,112) 179.9724 calculate D2E/DX2 analytically ! + ! D359 D(111,108,109,106) 179.3308 calculate D2E/DX2 analytically ! + ! D360 D(111,108,109,112) -0.291 calculate D2E/DX2 analytically ! + ! D361 D(4,116,118,130) -71.8644 calculate D2E/DX2 analytically ! + ! D362 D(117,116,118,130) 172.808 calculate D2E/DX2 analytically ! + ! D363 D(119,116,118,130) 55.9032 calculate D2E/DX2 analytically ! + ! D364 D(4,116,119,12) 4.7723 calculate D2E/DX2 analytically ! + ! D365 D(4,116,119,15) -154.584 calculate D2E/DX2 analytically ! + ! D366 D(4,116,119,120) 119.5921 calculate D2E/DX2 analytically ! + ! D367 D(4,116,119,121) -124.7931 calculate D2E/DX2 analytically ! + ! D368 D(117,116,119,12) 122.006 calculate D2E/DX2 analytically ! + ! D369 D(117,116,119,15) -37.3503 calculate D2E/DX2 analytically ! + ! D370 D(117,116,119,120) -123.1742 calculate D2E/DX2 analytically ! + ! D371 D(117,116,119,121) -7.5594 calculate D2E/DX2 analytically ! + ! D372 D(118,116,119,12) -123.4566 calculate D2E/DX2 analytically ! + ! D373 D(118,116,119,15) 77.1871 calculate D2E/DX2 analytically ! + ! D374 D(118,116,119,120) -8.6368 calculate D2E/DX2 analytically ! + ! D375 D(118,116,119,121) 106.978 calculate D2E/DX2 analytically ! + ! D376 D(12,119,121,122) -42.2885 calculate D2E/DX2 analytically ! + ! D377 D(12,119,121,126) 175.1703 calculate D2E/DX2 analytically ! + ! D378 D(116,119,121,122) 84.8433 calculate D2E/DX2 analytically ! + ! D379 D(116,119,121,126) -57.6979 calculate D2E/DX2 analytically ! + ! D380 D(120,119,121,122) -162.745 calculate D2E/DX2 analytically ! + ! D381 D(120,119,121,126) 54.7138 calculate D2E/DX2 analytically ! + ! D382 D(15,121,122,123) 59.6868 calculate D2E/DX2 analytically ! + ! D383 D(15,121,122,124) 177.3527 calculate D2E/DX2 analytically ! + ! D384 D(15,121,122,125) -64.3866 calculate D2E/DX2 analytically ! + ! D385 D(119,121,122,123) 175.4728 calculate D2E/DX2 analytically ! + ! D386 D(119,121,122,124) -66.8613 calculate D2E/DX2 analytically ! + ! D387 D(119,121,122,125) 51.3994 calculate D2E/DX2 analytically ! + ! D388 D(126,121,122,123) -41.2553 calculate D2E/DX2 analytically ! + ! D389 D(126,121,122,124) 76.4106 calculate D2E/DX2 analytically ! + ! D390 D(126,121,122,125) -165.3287 calculate D2E/DX2 analytically ! + ! D391 D(119,121,126,127) 115.6504 calculate D2E/DX2 analytically ! + ! D392 D(119,121,126,128) -125.0422 calculate D2E/DX2 analytically ! + ! D393 D(119,121,126,129) -8.6218 calculate D2E/DX2 analytically ! + ! D394 D(122,121,126,127) -27.9471 calculate D2E/DX2 analytically ! + ! D395 D(122,121,126,128) 91.3603 calculate D2E/DX2 analytically ! + ! D396 D(122,121,126,129) -152.2193 calculate D2E/DX2 analytically ! + ! D397 D(74,131,132,134) 179.4806 calculate D2E/DX2 analytically ! + ! D398 D(74,131,132,136) -0.5642 calculate D2E/DX2 analytically ! + ! D399 D(133,131,132,134) -1.0243 calculate D2E/DX2 analytically ! + ! D400 D(133,131,132,136) 178.9309 calculate D2E/DX2 analytically ! + ! D401 D(131,132,136,135) -0.8956 calculate D2E/DX2 analytically ! + ! D402 D(131,132,136,138) 179.6491 calculate D2E/DX2 analytically ! + ! D403 D(134,132,136,135) 179.0598 calculate D2E/DX2 analytically ! + ! D404 D(134,132,136,138) -0.3955 calculate D2E/DX2 analytically ! + ! D405 D(70,135,136,132) 1.0153 calculate D2E/DX2 analytically ! + ! D406 D(70,135,136,138) -179.5317 calculate D2E/DX2 analytically ! + ! D407 D(137,135,136,132) -179.0185 calculate D2E/DX2 analytically ! + ! D408 D(137,135,136,138) 0.4345 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu Oct 7 20:09:34 2021, MaxMem= 4294967296 cpu: 2.1 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l202.exe) + Stoichiometry C58H69ClN4O5S + Framework group C1[X(C58H69ClN4O5S)] + Deg. of freedom 408 + Full point group C1 NOp 1 + RotChk: IX=2 Diff= 8.67D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -3.115953 -5.525640 -2.069466 + 2 6 0 -3.415776 -4.469409 -2.926130 + 3 6 0 -2.770328 -3.241285 -2.758102 + 4 6 0 -1.814086 -3.059454 -1.750555 + 5 6 0 -1.546192 -4.124932 -0.884842 + 6 6 0 -2.191187 -5.350118 -1.034948 + 7 1 0 -3.619601 -6.482060 -2.198600 + 8 1 0 -4.153639 -4.569130 -3.719343 + 9 1 0 -0.822463 -3.974165 -0.090111 + 10 1 0 -1.969536 -6.168311 -0.352210 + 11 8 0 -3.109155 -2.208543 -3.594426 + 12 6 0 -3.085061 -0.936732 -2.924562 + 13 1 0 -3.771087 -0.983085 -2.070204 + 14 1 0 -3.462973 -0.207737 -3.645896 + 15 17 0 -1.466801 1.964183 -3.767585 + 16 6 0 -1.069612 3.132383 0.297736 + 17 7 0 -2.213844 2.560707 -0.152580 + 18 1 0 -2.212815 2.184815 -1.096024 + 19 7 0 -0.045892 3.089363 -0.594515 + 20 1 0 -0.284845 2.673719 -1.492362 + 21 6 0 1.049084 4.055761 -0.683963 + 22 6 0 0.817112 4.901635 -1.950371 + 23 1 0 0.979377 4.695453 0.196409 + 24 6 0 3.571449 4.271321 -1.158108 + 25 6 0 1.976663 5.834347 -2.288061 + 26 1 0 0.653256 4.221490 -2.801109 + 27 1 0 -0.118539 5.459385 -1.815284 + 28 6 0 3.266472 5.031401 -2.445793 + 29 1 0 4.477278 3.661127 -1.261883 + 30 1 0 3.780634 4.994299 -0.360754 + 31 1 0 1.745802 6.390443 -3.205949 + 32 1 0 2.102551 6.581533 -1.489236 + 33 1 0 4.110224 5.688107 -2.694446 + 34 1 0 3.158836 4.324296 -3.283425 + 35 6 0 -3.367920 2.261734 0.673799 + 36 1 0 -3.302665 2.936967 1.526785 + 37 6 0 -3.248994 0.805373 1.140809 + 38 6 0 -4.703671 2.579550 -0.067168 + 39 6 0 -5.873921 2.288386 0.884455 + 40 1 0 -5.911638 1.230465 1.173927 + 41 1 0 -5.806681 2.893996 1.797199 + 42 1 0 -6.823943 2.532011 0.392457 + 43 6 0 -4.875777 1.749915 -1.346832 + 44 1 0 -4.065632 1.922729 -2.066844 + 45 1 0 -4.915470 0.678803 -1.127883 + 46 1 0 -5.811636 2.034699 -1.845114 + 47 6 0 -4.694014 4.075820 -0.418156 + 48 1 0 -4.568714 4.692788 0.481095 + 49 1 0 -3.878347 4.318339 -1.109162 + 50 1 0 -5.641087 4.356055 -0.897040 + 51 8 0 -2.959202 -0.071487 0.309638 + 52 6 0 -3.337201 -0.888267 2.932023 + 53 6 0 -3.657313 1.492667 3.530943 + 54 6 0 -3.694136 -0.722378 4.434617 + 55 6 0 -3.291280 0.706478 4.787682 + 56 1 0 -4.708956 1.806305 3.553266 + 57 1 0 -3.026349 2.374499 3.386114 + 58 1 0 -4.778894 -0.846591 4.555999 + 59 1 0 -3.197302 -1.484360 5.042715 + 60 1 0 -3.811201 1.089210 5.672379 + 61 1 0 -2.214336 0.773390 4.979981 + 62 7 0 -3.445093 0.518741 2.439150 + 63 6 0 -4.363746 -1.792802 2.241029 + 64 1 0 -4.083125 -2.009419 1.208118 + 65 1 0 -4.465705 -2.734686 2.791853 + 66 1 0 -5.341233 -1.296297 2.248480 + 67 6 0 -1.894798 -1.380906 2.784225 + 68 6 0 -1.615571 -2.720317 2.614107 + 69 6 0 -0.807830 -0.467980 2.896223 + 70 6 0 -0.282721 -3.204669 2.578828 + 71 1 0 -2.417790 -3.444189 2.497756 + 72 6 0 0.494288 -0.905481 2.892539 + 73 1 0 -0.999166 0.599330 2.967542 + 74 6 0 0.798083 -2.284543 2.748264 + 75 1 0 1.308034 -0.186974 2.982960 + 76 7 0 2.784950 2.682077 0.541064 + 77 6 0 3.253954 1.382335 0.601261 + 78 6 0 2.961840 3.298631 1.788178 + 79 6 0 3.717034 1.162644 1.899556 + 80 6 0 3.511910 2.366329 2.633276 + 81 1 0 3.778788 2.529275 3.670599 + 82 6 0 2.614388 4.711809 2.124095 + 83 1 0 2.993917 4.924156 3.129280 + 84 1 0 3.065995 5.441435 1.441780 + 85 1 0 1.530170 4.872811 2.135296 + 86 6 0 4.429508 0.001389 2.435066 + 87 8 0 4.862951 -0.837428 1.469606 + 88 6 0 5.585452 -2.022181 1.866027 + 89 1 0 6.601952 -1.725724 2.155796 + 90 1 0 5.106345 -2.462073 2.747334 + 91 6 0 5.578925 -2.957996 0.678571 + 92 1 0 6.139301 -3.870223 0.918567 + 93 1 0 4.553752 -3.234178 0.407726 + 94 1 0 6.043130 -2.482723 -0.193977 + 95 8 0 4.640023 -0.190560 3.622697 + 96 6 0 3.221607 0.402805 -0.501103 + 97 6 0 2.524690 -0.774877 -0.314411 + 98 6 0 4.007829 0.559525 -1.676631 + 99 6 0 2.615159 -1.841694 -1.237466 + 100 1 0 1.903731 -0.906167 0.564311 + 101 6 0 4.085522 -0.445014 -2.612402 + 102 1 0 4.580171 1.473316 -1.819752 + 103 6 0 1.955204 -3.078850 -1.009905 + 104 6 0 3.402374 -1.676294 -2.420732 + 105 1 0 4.694095 -0.313184 -3.505984 + 106 6 0 2.048860 -4.100139 -1.926066 + 107 1 0 1.371828 -3.192932 -0.101648 + 108 6 0 3.471998 -2.747294 -3.351104 + 109 6 0 2.807243 -3.929807 -3.111165 + 110 1 0 1.530104 -5.039906 -1.746950 + 111 1 0 4.063639 -2.620746 -4.256981 + 112 1 0 2.867758 -4.743472 -3.831973 + 113 6 0 2.420787 3.346323 -0.720461 + 114 1 0 2.333108 2.541850 -1.458326 + 115 16 0 -0.938338 3.827669 1.841442 + 116 6 0 -0.995498 -1.787316 -1.671251 + 117 1 0 -0.046267 -1.999731 -2.178023 + 118 8 0 -0.626986 -1.444703 -0.356394 + 119 6 0 -1.702907 -0.559980 -2.415039 + 120 1 0 -1.844403 0.174014 -1.621924 + 121 6 0 -0.756090 0.015575 -3.439247 + 122 6 0 -0.718935 -0.630797 -4.793732 + 123 1 0 -0.059252 -0.082503 -5.473394 + 124 1 0 -0.303148 -1.640936 -4.656403 + 125 1 0 -1.709873 -0.738029 -5.241058 + 126 6 0 0.584941 0.501676 -2.931229 + 127 1 0 1.422649 -0.073689 -3.334424 + 128 1 0 0.537717 1.524008 -3.322435 + 129 1 0 0.638785 0.507879 -1.840263 + 130 1 0 -1.429424 -1.132367 0.112005 + 131 6 0 2.128698 -2.776715 2.747878 + 132 6 0 2.384946 -4.113943 2.549289 + 133 1 0 2.940500 -2.076120 2.915903 + 134 1 0 3.409940 -4.479181 2.542560 + 135 6 0 0.013696 -4.580090 2.378403 + 136 6 0 1.317339 -5.023122 2.353456 + 137 1 0 -0.809187 -5.281161 2.243750 + 138 1 0 1.531486 -6.077986 2.191515 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0374300 0.0355101 0.0301318 + Leave Link 202 at Thu Oct 7 20:09:35 2021, MaxMem= 4294967296 cpu: 5.9 elap: 0.5 + (Enter /n/sw/g16_nehalem/g16/l301.exe) + Basis read from chk: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30 + 139.chk" (5D, 7F) + No pseudopotential information found on chk file. + There are 1388 symmetry adapted cartesian basis functions of A symmetry. + There are 1319 symmetry adapted basis functions of A symmetry. + 1319 basis functions, 2315 primitive gaussians, 1388 cartesian basis functions + 259 alpha electrons 259 beta electrons + nuclear repulsion energy 13264.5004373992 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 + NAtoms= 138 NActive= 138 NUniq= 138 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D3(BJ) Dispersion energy= -0.4034453211 Hartrees. + Nuclear repulsion after empirical dispersion term = 13264.0969920781 Hartrees. + No density basis found on file 20724. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : C-PCM. + Atomic radii : UFF (Universal Force Field). + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 138. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 + ------------------------------------------------------------------------------ + GePol: Number of generator spheres = 138 + GePol: Total number of spheres = 138 + GePol: Number of exposed spheres = 136 ( 98.55%) + GePol: Number of points = 7241 + GePol: Average weight of points = 0.12 + GePol: Minimum weight of points = 0.17D-11 + GePol: Maximum weight of points = 0.21616 + GePol: Number of points with low weight = 625 + GePol: Fraction of low-weight points (<1% of avg) = 8.63% + GePol: Cavity surface area = 895.778 Ang**2 + GePol: Cavity volume = 1287.731 Ang**3 + Leave Link 301 at Thu Oct 7 20:09:35 2021, MaxMem= 4294967296 cpu: 2.3 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 1319 RedAO= T EigKep= 1.47D-04 NBF= 1319 + NBsUse= 1319 1.00D-06 EigRej= -1.00D+00 NBFU= 1319 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 1218 1211 1217 1218 1218 MxSgAt= 138 MxSgA2= 138. + Leave Link 302 at Thu Oct 7 20:09:41 2021, MaxMem= 4294967296 cpu: 89.8 elap: 5.8 + (Enter /n/sw/g16_nehalem/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Oct 7 20:09:41 2021, MaxMem= 4294967296 cpu: 10.5 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l401.exe) + Initial guess from the checkpoint file: "/n/holyscratch01/jacobsen_lab/cwagen_postts_210_210/Gau-30139.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Thu Oct 7 20:09:52 2021, MaxMem= 4294967296 cpu: 155.5 elap: 10.4 + (Enter /n/sw/g16_nehalem/g16/l502.exe) + Integral symmetry usage will be decided dynamically. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 4294967296 LenX= 4291077002 LenY= 4289149070 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 940000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + Inv3: Mode=1 IEnd= 157296243. + Iteration 1 A*A^-1 deviation from unit magnitude is 1.97D-14 for 4304. + Iteration 1 A*A^-1 deviation from orthogonality is 6.92D-15 for 4313 3427. + Iteration 1 A^-1*A deviation from unit magnitude is 1.97D-14 for 4304. + Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 6223 3665. + E= -3705.21568594347 + DIIS: error= 1.41D-08 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -3705.21568594347 IErMin= 1 ErrMin= 1.41D-08 + ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.152 Goal= None Shift= 0.000 + RMSDP=2.94D-09 MaxDP=2.69D-07 OVMax= 6.26D-07 + + Error on total polarization charges = 0.01462 + SCF Done: E(RB3LYP) = -3705.21568594 A.U. after 1 cycles + NFock= 1 Conv=0.29D-08 -V/T= 2.0042 + KE= 3.689844025838D+03 PE=-3.518944507589D+04 EE= 1.453028837203D+04 + Leave Link 502 at Thu Oct 7 20:12:11 2021, MaxMem= 4294967296 cpu: 2080.6 elap: 139.3 + (Enter /n/sw/g16_nehalem/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 1319 + NBasis= 1319 NAE= 259 NBE= 259 NFC= 0 NFV= 0 + NROrb= 1319 NOA= 259 NOB= 259 NVA= 1060 NVB= 1060 + + **** Warning!!: The largest alpha MO coefficient is 0.10566211D+02 + + Leave Link 801 at Thu Oct 7 20:12:11 2021, MaxMem= 4294967296 cpu: 3.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l1101.exe) + Using compressed storage, NAtomX= 138. + Will process 139 centers per pass. + PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Oct 7 20:12:34 2021, MaxMem= 4294967296 cpu: 319.9 elap: 22.9 + (Enter /n/sw/g16_nehalem/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Oct 7 20:12:35 2021, MaxMem= 4294967296 cpu: 10.1 elap: 0.9 + (Enter /n/sw/g16_nehalem/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 138. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 4294956948. + G2DrvN: will do 70 centers at a time, making 2 passes. + G2DrvN: IPasSy=1 do centers 0 through 69. + Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + FMM levels: 10 Number of levels for PrismC: 9 + G2DrvN: IPasSy=1 do centers 70 through 138. + Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + GePol: Maximum number of non-zero 1st derivatives = 274 + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Oct 7 21:50:49 2021, MaxMem= 4294967296 cpu: 93835.8 elap: 5893.3 + (Enter /n/sw/g16_nehalem/g16/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111111111111111111111111111111111111111111 + IDoAtm=11111111111111111111111111111111111111111111111111 + IDoAtm=11111111111111111111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 42455 words used for storage of precomputed grid. + Two-electron integrals replicated using symmetry. + MDV= 4294967296 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 72. + FoF2E skips out because all densities are zero. + CalDSu exits because no D1Ps are significant. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. + There are 417 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 417 vectors produced by pass 0 Test12= 2.75D-13 1.00D-09 XBig12= 9.76D+02 7.77D+00. + AX will form 72 AO Fock derivatives at one time. + 417 vectors produced by pass 1 Test12= 2.75D-13 1.00D-09 XBig12= 1.70D+02 1.34D+00. + 415 vectors produced by pass 2 Test12= 2.75D-13 1.00D-09 XBig12= 1.48D+00 1.02D-01. + 414 vectors produced by pass 3 Test12= 2.75D-13 1.00D-09 XBig12= 5.40D-03 4.54D-03. + 414 vectors produced by pass 4 Test12= 2.75D-13 1.00D-09 XBig12= 1.00D-05 1.56D-04. + 277 vectors produced by pass 5 Test12= 2.75D-13 1.00D-09 XBig12= 1.01D-08 4.13D-06. + 18 vectors produced by pass 6 Test12= 2.75D-13 1.00D-09 XBig12= 8.53D-12 1.23D-07. + 3 vectors produced by pass 7 Test12= 2.75D-13 1.00D-09 XBig12= 9.54D-15 3.91D-09. + 3 vectors produced by pass 8 Test12= 2.75D-13 1.00D-09 XBig12= 8.32D-15 3.92D-09. + 3 vectors produced by pass 9 Test12= 2.75D-13 1.00D-09 XBig12= 8.99D-15 2.54D-09. + 3 vectors produced by pass 10 Test12= 2.75D-13 1.00D-09 XBig12= 3.18D-14 5.24D-09. + 3 vectors produced by pass 11 Test12= 2.75D-13 1.00D-09 XBig12= 1.43D-14 4.25D-09. + 3 vectors produced by pass 12 Test12= 2.75D-13 1.00D-09 XBig12= 1.62D-14 3.49D-09. + 3 vectors produced by pass 13 Test12= 2.75D-13 1.00D-09 XBig12= 1.18D-14 3.28D-09. + 3 vectors produced by pass 14 Test12= 2.75D-13 1.00D-09 XBig12= 3.98D-15 1.47D-09. + 3 vectors produced by pass 15 Test12= 2.75D-13 1.00D-09 XBig12= 1.06D-14 2.43D-09. + 3 vectors produced by pass 16 Test12= 2.75D-13 1.00D-09 XBig12= 7.07D-15 2.05D-09. + 3 vectors produced by pass 17 Test12= 2.75D-13 1.00D-09 XBig12= 3.31D-15 1.58D-09. + 2 vectors produced by pass 18 Test12= 2.75D-13 1.00D-09 XBig12= 2.24D-15 1.33D-09. + InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 + Solved reduced A of dimension 2407 with 417 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 847.43 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Fri Oct 8 03:00:13 2021, MaxMem= 4294967296 cpu: 296009.1 elap: 18563.7 + (Enter /n/sw/g16_nehalem/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + Hyperfine terms turned off by default for NAtoms > 100. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) 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(A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -101.48421 -88.79359 -19.15362 -19.15158 -19.11455 + Alpha occ. eigenvalues -- -19.10694 -19.09961 -14.37209 -14.36116 -14.35957 + Alpha occ. eigenvalues -- -14.35516 -10.30024 -10.29998 -10.29189 -10.27149 + Alpha occ. eigenvalues -- -10.24216 -10.23961 -10.23874 -10.23352 -10.23214 + Alpha occ. eigenvalues -- -10.23022 -10.22883 -10.22780 -10.22127 -10.21591 + Alpha occ. eigenvalues -- -10.20549 -10.20466 -10.19589 -10.19519 -10.19373 + Alpha occ. eigenvalues -- -10.19322 -10.19142 -10.18909 -10.18877 -10.18846 + Alpha occ. eigenvalues -- -10.18837 -10.18651 -10.18639 -10.18637 -10.18576 + Alpha occ. eigenvalues -- -10.18560 -10.18553 -10.18541 -10.18523 -10.18494 + Alpha occ. eigenvalues -- -10.18480 -10.18436 -10.18327 -10.18293 -10.18185 + Alpha occ. eigenvalues -- -10.18184 -10.18154 -10.18116 -10.18080 -10.18076 + Alpha occ. eigenvalues -- -10.18062 -10.18017 -10.17980 -10.17950 -10.17891 + Alpha occ. eigenvalues -- -10.17555 -10.17452 -10.17378 -10.17287 -10.17138 + Alpha occ. eigenvalues -- -10.16979 -10.16978 -10.16647 -10.16071 -9.42406 + Alpha occ. eigenvalues -- -7.88012 -7.19049 -7.18398 -7.18357 -5.85000 + Alpha occ. eigenvalues -- -5.84317 -5.84040 -1.10066 -1.07656 -1.06177 + Alpha occ. eigenvalues -- -1.02713 -1.01138 -1.00817 -0.99525 -0.96607 + Alpha occ. eigenvalues -- -0.93504 -0.88596 -0.88438 -0.87002 -0.86315 + Alpha occ. eigenvalues -- -0.85717 -0.84162 -0.83749 -0.83302 -0.81332 + Alpha occ. eigenvalues -- -0.81086 -0.79532 -0.79196 -0.79010 -0.78008 + Alpha occ. eigenvalues -- -0.77699 -0.77107 -0.76950 -0.76803 -0.76287 + Alpha occ. eigenvalues -- -0.74937 -0.74590 -0.74533 -0.74422 -0.73141 + Alpha occ. eigenvalues -- -0.72952 -0.72513 -0.72068 -0.71508 -0.69693 + Alpha occ. eigenvalues -- -0.69460 -0.69239 -0.68358 -0.67392 -0.66460 + Alpha occ. eigenvalues -- -0.65875 -0.65589 -0.64093 -0.63659 -0.63164 + Alpha occ. eigenvalues -- -0.63075 -0.62090 -0.61814 -0.61696 -0.60849 + Alpha occ. eigenvalues -- -0.60424 -0.60042 -0.59926 -0.59029 -0.58712 + Alpha occ. eigenvalues -- -0.58472 -0.57297 -0.56387 -0.55823 -0.55726 + Alpha occ. eigenvalues -- -0.55427 -0.54536 -0.53464 -0.53206 -0.52661 + Alpha occ. eigenvalues -- -0.52460 -0.52011 -0.51704 -0.51482 -0.51033 + Alpha occ. eigenvalues -- -0.50902 -0.50589 -0.50149 -0.49396 -0.49058 + Alpha occ. eigenvalues -- -0.48941 -0.48893 -0.48087 -0.47935 -0.47559 + Alpha occ. eigenvalues -- -0.47201 -0.46806 -0.46596 -0.46258 -0.46022 + Alpha occ. eigenvalues -- -0.46017 -0.45667 -0.45380 -0.45346 -0.45234 + Alpha occ. eigenvalues -- -0.44875 -0.44611 -0.44414 -0.44254 -0.43866 + Alpha occ. eigenvalues -- -0.43844 -0.43686 -0.43389 -0.43196 -0.43005 + Alpha occ. eigenvalues -- -0.42965 -0.42823 -0.42671 -0.42395 -0.42355 + Alpha occ. eigenvalues -- -0.42191 -0.42092 -0.41923 -0.41700 -0.41524 + Alpha occ. eigenvalues -- -0.41336 -0.41016 -0.40813 -0.40622 -0.40204 + Alpha occ. eigenvalues -- -0.39983 -0.39883 -0.39770 -0.39639 -0.39439 + Alpha occ. eigenvalues -- -0.39210 -0.39140 -0.38953 -0.38932 -0.38516 + Alpha occ. eigenvalues -- -0.38071 -0.38010 -0.37886 -0.37785 -0.37433 + Alpha occ. eigenvalues -- -0.37320 -0.37080 -0.36838 -0.36699 -0.36630 + Alpha occ. eigenvalues -- -0.36431 -0.36397 -0.36241 -0.36021 -0.35899 + Alpha occ. eigenvalues -- -0.35575 -0.35285 -0.34953 -0.34869 -0.34734 + Alpha occ. eigenvalues -- -0.34348 -0.34262 -0.34050 -0.33884 -0.33808 + Alpha occ. eigenvalues -- -0.33745 -0.33640 -0.33498 -0.33313 -0.32988 + Alpha occ. eigenvalues -- -0.32814 -0.32682 -0.32264 -0.30886 -0.30532 + Alpha occ. eigenvalues -- -0.30209 -0.29291 -0.29172 -0.28879 -0.28314 + Alpha occ. eigenvalues -- -0.27789 -0.27567 -0.26755 -0.26166 -0.25860 + Alpha occ. eigenvalues -- -0.25419 -0.24957 -0.24840 -0.23534 -0.23191 + Alpha occ. eigenvalues -- -0.22729 -0.22478 -0.22118 -0.21030 + Alpha virt. eigenvalues -- -0.05879 -0.05583 -0.05067 -0.03406 -0.02548 + Alpha virt. eigenvalues -- -0.02039 -0.01835 -0.01384 -0.00739 -0.00536 + Alpha virt. eigenvalues -- 0.01089 0.01433 0.02715 0.03089 0.03216 + Alpha virt. eigenvalues -- 0.03715 0.04093 0.04750 0.05106 0.05268 + Alpha virt. eigenvalues -- 0.05481 0.05851 0.05951 0.06538 0.06664 + Alpha virt. eigenvalues -- 0.06791 0.06987 0.07298 0.07467 0.07533 + Alpha virt. eigenvalues -- 0.07818 0.08144 0.08282 0.08459 0.08520 + Alpha virt. eigenvalues -- 0.08772 0.09016 0.09143 0.09167 0.09539 + Alpha virt. eigenvalues -- 0.09739 0.09791 0.10108 0.10370 0.10414 + Alpha virt. eigenvalues -- 0.10480 0.10661 0.10834 0.11041 0.11180 + Alpha virt. eigenvalues -- 0.11438 0.11578 0.11937 0.12026 0.12145 + Alpha virt. eigenvalues -- 0.12288 0.12475 0.12521 0.12771 0.12935 + Alpha virt. eigenvalues -- 0.13109 0.13283 0.13457 0.13560 0.13927 + Alpha virt. eigenvalues -- 0.14157 0.14181 0.14341 0.14545 0.14570 + Alpha virt. eigenvalues -- 0.14681 0.14961 0.15156 0.15279 0.15415 + Alpha virt. eigenvalues -- 0.15845 0.16050 0.16127 0.16249 0.16626 + Alpha virt. eigenvalues -- 0.16909 0.17058 0.17290 0.17516 0.17697 + Alpha virt. eigenvalues -- 0.17995 0.18220 0.18340 0.18610 0.18737 + Alpha virt. eigenvalues -- 0.18857 0.19167 0.19232 0.19502 0.19770 + Alpha virt. eigenvalues -- 0.19947 0.20127 0.20643 0.20676 0.21030 + Alpha virt. eigenvalues -- 0.21081 0.21184 0.21466 0.21745 0.22064 + Alpha virt. eigenvalues -- 0.22291 0.22499 0.22630 0.22890 0.23092 + Alpha virt. eigenvalues -- 0.23327 0.23853 0.23890 0.24128 0.24355 + Alpha virt. eigenvalues -- 0.24480 0.24907 0.25121 0.25384 0.25745 + Alpha virt. eigenvalues -- 0.25877 0.26082 0.26231 0.26447 0.26631 + Alpha virt. eigenvalues -- 0.27113 0.27254 0.27367 0.27507 0.27974 + Alpha virt. eigenvalues -- 0.28341 0.28689 0.28731 0.29243 0.29519 + Alpha virt. eigenvalues -- 0.29694 0.30149 0.30586 0.30838 0.31099 + Alpha virt. eigenvalues -- 0.31635 0.31771 0.32588 0.32716 0.33354 + Alpha virt. eigenvalues -- 0.33608 0.34040 0.34254 0.34428 0.34735 + Alpha virt. eigenvalues -- 0.35602 0.35827 0.36518 0.36614 0.36934 + Alpha virt. eigenvalues -- 0.37065 0.37735 0.37841 0.38080 0.38214 + Alpha virt. eigenvalues -- 0.38603 0.38768 0.38805 0.39100 0.39260 + Alpha virt. eigenvalues -- 0.39627 0.39911 0.40008 0.40180 0.40510 + Alpha virt. eigenvalues -- 0.40748 0.40837 0.41093 0.41458 0.41649 + Alpha virt. eigenvalues -- 0.41935 0.42153 0.42399 0.42527 0.42840 + Alpha virt. eigenvalues -- 0.43078 0.43518 0.43672 0.43956 0.44070 + Alpha virt. eigenvalues -- 0.44273 0.44377 0.44741 0.44997 0.45057 + Alpha virt. eigenvalues -- 0.45224 0.45578 0.45757 0.45994 0.46148 + Alpha virt. eigenvalues -- 0.46372 0.46649 0.47000 0.47204 0.47345 + Alpha virt. eigenvalues -- 0.47466 0.47812 0.48004 0.48179 0.48284 + Alpha virt. eigenvalues -- 0.48566 0.48693 0.48760 0.48811 0.49119 + Alpha virt. eigenvalues -- 0.49281 0.49437 0.49659 0.49961 0.50025 + Alpha virt. eigenvalues -- 0.50545 0.50735 0.50799 0.50999 0.51310 + Alpha virt. eigenvalues -- 0.51345 0.51418 0.51632 0.51872 0.52081 + Alpha virt. eigenvalues -- 0.52337 0.52486 0.52955 0.53072 0.53252 + Alpha virt. eigenvalues -- 0.53427 0.53604 0.53988 0.54044 0.54648 + Alpha virt. eigenvalues -- 0.54900 0.54994 0.55203 0.55330 0.55676 + Alpha virt. eigenvalues -- 0.55793 0.56248 0.56555 0.56646 0.56842 + Alpha virt. eigenvalues -- 0.56961 0.57149 0.57279 0.57622 0.57803 + Alpha virt. eigenvalues -- 0.58193 0.58286 0.58359 0.58709 0.58800 + Alpha virt. eigenvalues -- 0.59058 0.59194 0.59543 0.59607 0.59919 + Alpha virt. eigenvalues -- 0.60160 0.60331 0.60482 0.60585 0.60695 + Alpha virt. eigenvalues -- 0.60855 0.60913 0.61011 0.61374 0.61416 + Alpha virt. eigenvalues -- 0.61497 0.61828 0.61883 0.61951 0.62126 + Alpha virt. eigenvalues -- 0.62257 0.62380 0.62596 0.62764 0.62822 + Alpha virt. eigenvalues -- 0.62939 0.63139 0.63204 0.63419 0.63542 + Alpha virt. eigenvalues -- 0.63584 0.63763 0.64013 0.64154 0.64287 + Alpha virt. eigenvalues -- 0.64406 0.64558 0.64699 0.64744 0.65050 + Alpha virt. eigenvalues -- 0.65224 0.65448 0.65628 0.65752 0.65891 + Alpha virt. eigenvalues -- 0.66026 0.66386 0.66494 0.66688 0.66803 + Alpha virt. eigenvalues -- 0.66976 0.67122 0.67267 0.67381 0.67598 + Alpha virt. eigenvalues -- 0.67784 0.68103 0.68195 0.68445 0.68644 + Alpha virt. eigenvalues -- 0.68720 0.68879 0.68997 0.69121 0.69317 + Alpha virt. eigenvalues -- 0.69400 0.69804 0.69836 0.69975 0.70205 + Alpha virt. eigenvalues -- 0.70288 0.70756 0.70854 0.70941 0.71244 + Alpha virt. eigenvalues -- 0.71362 0.71499 0.71603 0.71999 0.72223 + Alpha virt. eigenvalues -- 0.72394 0.72557 0.72980 0.73128 0.73404 + Alpha virt. eigenvalues -- 0.73814 0.73948 0.74017 0.74521 0.74688 + Alpha virt. eigenvalues -- 0.74835 0.75412 0.75487 0.75614 0.75668 + Alpha virt. eigenvalues -- 0.76175 0.76853 0.76937 0.77223 0.77410 + Alpha virt. eigenvalues -- 0.78030 0.78232 0.78576 0.78941 0.79301 + Alpha virt. eigenvalues -- 0.79815 0.79872 0.80226 0.80458 0.80683 + Alpha virt. eigenvalues -- 0.81055 0.81213 0.81647 0.81747 0.82084 + Alpha virt. eigenvalues -- 0.82645 0.82834 0.83404 0.83713 0.83965 + Alpha virt. eigenvalues -- 0.84597 0.84739 0.84920 0.85245 0.86100 + Alpha virt. eigenvalues -- 0.86201 0.86717 0.86792 0.87316 0.87958 + Alpha virt. eigenvalues -- 0.88339 0.88577 0.88905 0.89021 0.89387 + Alpha virt. eigenvalues -- 0.89638 0.90195 0.90478 0.91077 0.91643 + Alpha virt. eigenvalues -- 0.92054 0.92616 0.92958 0.93202 0.93317 + Alpha virt. eigenvalues -- 0.93897 0.94151 0.94816 0.95140 0.95348 + Alpha virt. eigenvalues -- 0.95792 0.95932 0.96645 0.97062 0.97403 + Alpha virt. eigenvalues -- 0.97600 0.97851 0.98585 0.98911 0.98996 + Alpha virt. eigenvalues -- 0.99444 0.99625 1.00118 1.00984 1.01130 + Alpha virt. eigenvalues -- 1.01461 1.01524 1.02747 1.02814 1.02973 + Alpha virt. eigenvalues -- 1.03326 1.03933 1.04503 1.04678 1.05085 + Alpha virt. eigenvalues -- 1.05184 1.05852 1.06296 1.06544 1.06980 + Alpha virt. eigenvalues -- 1.07319 1.07966 1.08478 1.09267 1.09743 + Alpha virt. eigenvalues -- 1.10210 1.11210 1.11769 1.12292 1.12438 + Alpha virt. eigenvalues -- 1.12790 1.13502 1.13749 1.14208 1.14990 + Alpha virt. eigenvalues -- 1.15510 1.15779 1.16755 1.17168 1.18107 + Alpha virt. eigenvalues -- 1.18312 1.18557 1.18981 1.19620 1.20374 + Alpha virt. eigenvalues -- 1.20633 1.20777 1.21090 1.21949 1.22197 + Alpha virt. eigenvalues -- 1.22949 1.23235 1.23606 1.23865 1.25045 + Alpha virt. eigenvalues -- 1.25786 1.26215 1.26492 1.26712 1.27423 + Alpha virt. eigenvalues -- 1.27613 1.27918 1.28174 1.28913 1.29260 + Alpha virt. eigenvalues -- 1.29512 1.29903 1.30282 1.30463 1.30917 + Alpha virt. eigenvalues -- 1.31377 1.31654 1.32029 1.32138 1.32515 + Alpha virt. eigenvalues -- 1.32618 1.33043 1.33396 1.33834 1.34309 + Alpha virt. eigenvalues -- 1.34523 1.34833 1.35182 1.35277 1.35801 + Alpha virt. eigenvalues -- 1.35884 1.36461 1.36746 1.36985 1.37334 + Alpha virt. eigenvalues -- 1.37835 1.38211 1.38348 1.38562 1.38903 + Alpha virt. eigenvalues -- 1.39433 1.39542 1.39717 1.40036 1.40255 + Alpha virt. eigenvalues -- 1.40913 1.41111 1.41702 1.42270 1.42877 + Alpha virt. eigenvalues -- 1.43010 1.43408 1.44180 1.44283 1.45190 + Alpha virt. eigenvalues -- 1.45440 1.45960 1.46385 1.46685 1.46764 + Alpha virt. eigenvalues -- 1.47698 1.48182 1.48588 1.48758 1.49357 + Alpha virt. eigenvalues -- 1.49891 1.50510 1.50935 1.51197 1.51687 + Alpha virt. eigenvalues -- 1.52130 1.53127 1.54009 1.54792 1.55237 + Alpha virt. eigenvalues -- 1.55975 1.56130 1.56416 1.56993 1.57723 + Alpha virt. eigenvalues -- 1.57866 1.58364 1.59183 1.60168 1.60445 + Alpha virt. eigenvalues -- 1.61151 1.61929 1.62096 1.62986 1.63115 + Alpha virt. eigenvalues -- 1.63748 1.64000 1.64209 1.64697 1.64760 + Alpha virt. eigenvalues -- 1.65769 1.66038 1.66744 1.67110 1.67693 + Alpha virt. eigenvalues -- 1.68126 1.69131 1.69297 1.69572 1.70053 + Alpha virt. eigenvalues -- 1.70569 1.70706 1.70978 1.71647 1.71808 + Alpha virt. eigenvalues -- 1.72265 1.72731 1.72747 1.73004 1.73486 + Alpha virt. eigenvalues -- 1.73920 1.74090 1.74396 1.74749 1.75009 + Alpha virt. eigenvalues -- 1.75579 1.75627 1.76003 1.76102 1.76546 + Alpha virt. eigenvalues -- 1.76735 1.77102 1.77221 1.77397 1.77898 + Alpha virt. eigenvalues -- 1.77990 1.78431 1.78991 1.79065 1.79246 + Alpha virt. eigenvalues -- 1.79604 1.79697 1.80137 1.80181 1.80722 + Alpha virt. eigenvalues -- 1.80809 1.81081 1.81257 1.81465 1.82019 + Alpha virt. eigenvalues -- 1.82235 1.82548 1.82933 1.83172 1.83444 + Alpha virt. eigenvalues -- 1.83650 1.83798 1.84101 1.84446 1.84545 + Alpha virt. eigenvalues -- 1.84816 1.84949 1.85240 1.85834 1.85972 + Alpha virt. eigenvalues -- 1.86056 1.86185 1.86587 1.86625 1.86832 + Alpha virt. eigenvalues -- 1.87132 1.87411 1.87496 1.87779 1.87871 + Alpha virt. eigenvalues -- 1.88006 1.88249 1.88390 1.88492 1.88827 + Alpha virt. eigenvalues -- 1.88832 1.88977 1.89335 1.89528 1.89676 + Alpha virt. eigenvalues -- 1.89911 1.90035 1.90197 1.90590 1.90831 + Alpha virt. eigenvalues -- 1.91224 1.91332 1.91690 1.91930 1.92337 + Alpha virt. eigenvalues -- 1.92622 1.92747 1.93259 1.93388 1.93447 + Alpha virt. eigenvalues -- 1.93779 1.93965 1.94330 1.94583 1.94695 + Alpha virt. eigenvalues -- 1.95093 1.95363 1.95619 1.95814 1.96175 + Alpha virt. eigenvalues -- 1.96272 1.96523 1.96741 1.97037 1.97306 + Alpha virt. eigenvalues -- 1.97425 1.97505 1.97647 1.97956 1.98167 + Alpha virt. eigenvalues -- 1.98460 1.98562 1.98933 1.99207 1.99666 + Alpha virt. eigenvalues -- 1.99937 2.00007 2.00254 2.00532 2.00796 + Alpha virt. eigenvalues -- 2.01229 2.01319 2.01687 2.02045 2.02165 + Alpha virt. eigenvalues -- 2.02402 2.02473 2.02711 2.02894 2.03150 + Alpha virt. eigenvalues -- 2.03479 2.03865 2.04148 2.04462 2.04671 + Alpha virt. eigenvalues -- 2.04966 2.05467 2.06104 2.06280 2.06416 + Alpha virt. eigenvalues -- 2.06538 2.06608 2.07447 2.07639 2.07945 + Alpha virt. eigenvalues -- 2.08360 2.08428 2.08935 2.09266 2.09772 + Alpha virt. eigenvalues -- 2.10200 2.11034 2.11216 2.11651 2.11765 + Alpha virt. eigenvalues -- 2.12215 2.12559 2.12871 2.13036 2.13304 + Alpha virt. eigenvalues -- 2.13995 2.14424 2.14690 2.14838 2.14998 + Alpha virt. eigenvalues -- 2.15233 2.15547 2.15703 2.16031 2.16071 + Alpha virt. eigenvalues -- 2.16785 2.16964 2.17329 2.17727 2.18076 + Alpha virt. eigenvalues -- 2.18321 2.18748 2.19164 2.19657 2.19794 + Alpha virt. eigenvalues -- 2.20276 2.20516 2.20610 2.21053 2.21433 + Alpha virt. eigenvalues -- 2.21463 2.21938 2.22234 2.22285 2.22634 + Alpha virt. eigenvalues -- 2.23063 2.23368 2.23431 2.23722 2.23921 + Alpha virt. eigenvalues -- 2.24187 2.24380 2.24681 2.24896 2.25290 + Alpha virt. eigenvalues -- 2.25496 2.25684 2.25808 2.26081 2.26382 + Alpha virt. eigenvalues -- 2.26643 2.27092 2.27513 2.27719 2.27925 + Alpha virt. eigenvalues -- 2.28039 2.28381 2.28551 2.28993 2.29052 + Alpha virt. eigenvalues -- 2.29152 2.29461 2.29890 2.30061 2.30416 + Alpha virt. eigenvalues -- 2.30557 2.30657 2.31098 2.31226 2.31704 + Alpha virt. eigenvalues -- 2.31742 2.32174 2.32377 2.32667 2.32811 + Alpha virt. eigenvalues -- 2.33443 2.33844 2.34166 2.34419 2.35053 + Alpha virt. eigenvalues -- 2.35208 2.35583 2.35913 2.36265 2.36364 + Alpha virt. eigenvalues -- 2.36578 2.36970 2.37321 2.37578 2.38084 + Alpha virt. eigenvalues -- 2.38275 2.38491 2.38884 2.39550 2.39904 + Alpha virt. eigenvalues -- 2.40081 2.40853 2.41152 2.41610 2.41893 + Alpha virt. eigenvalues -- 2.42551 2.43022 2.43310 2.43728 2.44039 + Alpha virt. eigenvalues -- 2.44306 2.44496 2.44642 2.45113 2.45429 + Alpha virt. eigenvalues -- 2.46071 2.46282 2.46521 2.47031 2.47267 + Alpha virt. eigenvalues -- 2.47621 2.48273 2.48558 2.48964 2.49432 + Alpha virt. eigenvalues -- 2.50006 2.50269 2.50489 2.50692 2.51328 + Alpha virt. eigenvalues -- 2.51443 2.51762 2.52024 2.52128 2.52707 + Alpha virt. eigenvalues -- 2.53371 2.53541 2.54106 2.54703 2.55041 + Alpha virt. eigenvalues -- 2.55400 2.55487 2.55808 2.56168 2.56702 + Alpha virt. eigenvalues -- 2.56932 2.57252 2.57593 2.58237 2.58469 + Alpha virt. eigenvalues -- 2.58574 2.58962 2.59073 2.59830 2.60098 + Alpha virt. eigenvalues -- 2.60625 2.61090 2.61319 2.61509 2.62005 + Alpha virt. eigenvalues -- 2.62555 2.62674 2.63191 2.63514 2.63911 + Alpha virt. eigenvalues -- 2.64077 2.64574 2.64642 2.64934 2.65153 + Alpha virt. eigenvalues -- 2.65802 2.65943 2.66295 2.66604 2.66702 + Alpha virt. eigenvalues -- 2.67009 2.67388 2.67903 2.68351 2.68405 + Alpha virt. eigenvalues -- 2.68778 2.69182 2.69360 2.69495 2.69957 + Alpha virt. eigenvalues -- 2.70054 2.70552 2.70979 2.71391 2.71895 + Alpha virt. eigenvalues -- 2.72657 2.72926 2.73343 2.74457 2.74556 + Alpha virt. eigenvalues -- 2.75191 2.75697 2.76345 2.76499 2.76917 + Alpha virt. eigenvalues -- 2.77136 2.77349 2.77378 2.78033 2.78291 + Alpha virt. eigenvalues -- 2.78600 2.79236 2.79535 2.79934 2.80239 + Alpha virt. eigenvalues -- 2.80804 2.81239 2.81874 2.82958 2.83085 + Alpha virt. eigenvalues -- 2.83632 2.84358 2.84572 2.84864 2.84983 + Alpha virt. eigenvalues -- 2.85364 2.86445 2.86767 2.87341 2.87682 + Alpha virt. eigenvalues -- 2.88674 2.89104 2.89723 2.90947 2.91572 + Alpha virt. eigenvalues -- 2.91912 2.93111 2.93755 2.94178 2.94580 + Alpha virt. eigenvalues -- 2.94819 2.95244 2.96515 2.96764 2.97377 + Alpha virt. eigenvalues -- 2.97598 3.00675 3.01522 3.02282 3.03231 + Alpha virt. eigenvalues -- 3.03495 3.03781 3.04729 3.04859 3.05196 + Alpha virt. eigenvalues -- 3.05393 3.05703 3.06256 3.06570 3.06635 + Alpha virt. eigenvalues -- 3.06965 3.07348 3.07441 3.07576 3.08204 + Alpha virt. eigenvalues -- 3.08809 3.09204 3.10621 3.10946 3.11178 + Alpha virt. eigenvalues -- 3.11426 3.11719 3.12124 3.12406 3.12761 + Alpha virt. eigenvalues -- 3.12995 3.13814 3.13846 3.14071 3.14534 + Alpha virt. eigenvalues -- 3.15317 3.15448 3.16742 3.18266 3.18649 + Alpha virt. eigenvalues -- 3.20084 3.20380 3.20542 3.21113 3.21721 + Alpha virt. eigenvalues -- 3.22188 3.22247 3.22784 3.23072 3.23478 + Alpha virt. eigenvalues -- 3.24363 3.24478 3.24795 3.24879 3.25343 + Alpha virt. eigenvalues -- 3.26137 3.26344 3.26854 3.27536 3.27611 + Alpha virt. eigenvalues -- 3.28419 3.28701 3.29266 3.29739 3.30208 + Alpha virt. eigenvalues -- 3.30709 3.31757 3.31891 3.32639 3.33042 + Alpha virt. eigenvalues -- 3.33488 3.33716 3.34459 3.34661 3.35187 + Alpha virt. eigenvalues -- 3.35472 3.35761 3.35920 3.36195 3.37440 + Alpha virt. eigenvalues -- 3.37756 3.38597 3.39548 3.39842 3.41345 + Alpha virt. eigenvalues -- 3.43749 3.49165 3.54072 3.54697 3.65692 + Alpha virt. eigenvalues -- 3.66479 3.70879 3.77161 3.78989 3.79269 + Condensed to atoms (all electrons): + Mulliken charges: + 1 + 1 C -0.024203 + 2 C -0.071214 + 3 C 0.274929 + 4 C -0.319354 + 5 C 0.012286 + 6 C -0.064844 + 7 H 0.062361 + 8 H 0.062569 + 9 H 0.117972 + 10 H 0.050704 + 11 O -0.545475 + 12 C 0.215184 + 13 H 0.134108 + 14 H 0.108293 + 15 Cl -0.298667 + 16 C 0.368105 + 17 N -0.465529 + 18 H 0.229702 + 19 N -0.455576 + 20 H 0.210316 + 21 C 0.017590 + 22 C -0.120320 + 23 H 0.115102 + 24 C -0.091953 + 25 C -0.136982 + 26 H 0.102046 + 27 H 0.102789 + 28 C -0.142050 + 29 H 0.105073 + 30 H 0.098981 + 31 H 0.092180 + 32 H 0.090490 + 33 H 0.089942 + 34 H 0.087284 + 35 C 0.082029 + 36 H 0.115937 + 37 C 0.609191 + 38 C -0.594316 + 39 C -0.079838 + 40 H 0.103338 + 41 H 0.092979 + 42 H 0.092540 + 43 C -0.098881 + 44 H 0.100868 + 45 H 0.104529 + 46 H 0.086969 + 47 C -0.044676 + 48 H 0.084278 + 49 H 0.092808 + 50 H 0.087456 + 51 O -0.541375 + 52 C -0.257662 + 53 C 0.067574 + 54 C -0.024536 + 55 C -0.149876 + 56 H 0.108308 + 57 H 0.147412 + 58 H 0.091129 + 59 H 0.108840 + 60 H 0.104022 + 61 H 0.112046 + 62 N -0.643642 + 63 C -0.034412 + 64 H 0.122281 + 65 H 0.103647 + 66 H 0.099947 + 67 C -0.041263 + 68 C 0.033457 + 69 C 0.000846 + 70 C -0.132738 + 71 H 0.022534 + 72 C -0.000873 + 73 H 0.059539 + 74 C -0.162205 + 75 H 0.079176 + 76 N -0.680261 + 77 C 0.468411 + 78 C 0.018416 + 79 C -0.344377 + 80 C -0.030692 + 81 H 0.018017 + 82 C -0.035933 + 83 H 0.100284 + 84 H 0.101588 + 85 H 0.152612 + 86 C 0.504282 + 87 O -0.511473 + 88 C 0.058591 + 89 H 0.094529 + 90 H 0.096979 + 91 C -0.204913 + 92 H 0.090647 + 93 H 0.140879 + 94 H 0.101376 + 95 O -0.441433 + 96 C -0.213573 + 97 C 0.155431 + 98 C 0.045981 + 99 C -0.230657 + 100 H 0.065393 + 101 C 0.002395 + 102 H 0.045737 + 103 C -0.007764 + 104 C -0.147003 + 105 H 0.036632 + 106 C -0.041172 + 107 H 0.101052 + 108 C -0.006491 + 109 C -0.024950 + 110 H 0.059412 + 111 H 0.040579 + 112 H 0.063487 + 113 C 0.036420 + 114 H 0.125775 + 115 S -0.396845 + 116 C 0.251232 + 117 H 0.172510 + 118 O -0.493608 + 119 C -0.164880 + 120 H 0.126952 + 121 C -0.517508 + 122 C -0.017455 + 123 H 0.107941 + 124 H 0.122420 + 125 H 0.121207 + 126 C -0.112776 + 127 H 0.143967 + 128 H 0.138785 + 129 H 0.165110 + 130 H 0.312537 + 131 C -0.007030 + 132 C -0.053543 + 133 H 0.071999 + 134 H 0.060880 + 135 C -0.030298 + 136 C -0.030155 + 137 H 0.045185 + 138 H 0.059934 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.038159 + 2 C -0.008645 + 3 C 0.274929 + 4 C -0.319354 + 5 C 0.130258 + 6 C -0.014140 + 11 O -0.545475 + 12 C 0.457585 + 15 Cl -0.298667 + 16 C 0.368105 + 17 N -0.235827 + 19 N -0.245261 + 21 C 0.132692 + 22 C 0.084516 + 24 C 0.112102 + 25 C 0.045688 + 28 C 0.035176 + 35 C 0.197966 + 37 C 0.609191 + 38 C -0.594316 + 39 C 0.209019 + 43 C 0.193485 + 47 C 0.219866 + 51 O -0.541375 + 52 C -0.257662 + 53 C 0.323295 + 54 C 0.175432 + 55 C 0.066192 + 62 N -0.643642 + 63 C 0.291463 + 67 C -0.041263 + 68 C 0.055990 + 69 C 0.060384 + 70 C -0.132738 + 72 C 0.078303 + 74 C -0.162205 + 76 N -0.680261 + 77 C 0.468411 + 78 C 0.018416 + 79 C -0.344377 + 80 C -0.012675 + 82 C 0.318552 + 86 C 0.504282 + 87 O -0.511473 + 88 C 0.250100 + 91 C 0.127990 + 95 O -0.441433 + 96 C -0.213573 + 97 C 0.220825 + 98 C 0.091718 + 99 C -0.230657 + 101 C 0.039028 + 103 C 0.093288 + 104 C -0.147003 + 106 C 0.018240 + 108 C 0.034087 + 109 C 0.038537 + 113 C 0.162195 + 115 S -0.396845 + 116 C 0.423742 + 118 O -0.181071 + 119 C -0.037928 + 121 C -0.517508 + 122 C 0.334113 + 126 C 0.335086 + 131 C 0.064969 + 132 C 0.007336 + 135 C 0.014887 + 136 C 0.029779 + APT charges: + 1 + 1 C 0.028542 + 2 C -0.137101 + 3 C 0.546898 + 4 C -0.191708 + 5 C 0.005915 + 6 C -0.142743 + 7 H 0.032086 + 8 H 0.056124 + 9 H 0.093584 + 10 H 0.036667 + 11 O -0.930459 + 12 C 0.547398 + 13 H -0.009848 + 14 H 0.001229 + 15 Cl -0.823005 + 16 C 1.432066 + 17 N -0.980920 + 18 H 0.270253 + 19 N -1.002063 + 20 H 0.242309 + 21 C 0.372964 + 22 C 0.061217 + 23 H 0.040753 + 24 C 0.031001 + 25 C 0.113736 + 26 H -0.030865 + 27 H -0.035671 + 28 C 0.116685 + 29 H -0.029933 + 30 H -0.021311 + 31 H -0.055334 + 32 H -0.041264 + 33 H -0.059763 + 34 H -0.041056 + 35 C 0.219766 + 36 H 0.058731 + 37 C 1.176830 + 38 C 0.207023 + 39 C 0.002665 + 40 H -0.007704 + 41 H -0.005660 + 42 H -0.021305 + 43 C -0.023840 + 44 H 0.005030 + 45 H 0.015910 + 46 H -0.027994 + 47 C 0.004873 + 48 H -0.006210 + 49 H 0.000716 + 50 H -0.028773 + 51 O -1.080519 + 52 C 0.497906 + 53 C 0.340881 + 54 C 0.040989 + 55 C 0.067535 + 56 H -0.056674 + 57 H 0.032283 + 58 H -0.055593 + 59 H 0.004284 + 60 H -0.023156 + 61 H -0.003551 + 62 N -0.956829 + 63 C -0.050497 + 64 H 0.034631 + 65 H 0.005168 + 66 H -0.010349 + 67 C 0.009131 + 68 C -0.086276 + 69 C -0.119121 + 70 C 0.014756 + 71 H 0.053669 + 72 C 0.002321 + 73 H 0.071131 + 74 C -0.040433 + 75 H 0.055066 + 76 N -0.546180 + 77 C 0.372153 + 78 C 0.054169 + 79 C -0.467312 + 80 C -0.154174 + 81 H 0.076578 + 82 C 0.025394 + 83 H -0.003796 + 84 H -0.032581 + 85 H 0.048316 + 86 C 1.645504 + 87 O -1.021634 + 88 C 0.619317 + 89 H -0.069904 + 90 H -0.031431 + 91 C -0.001350 + 92 H -0.007242 + 93 H 0.014587 + 94 H 0.003585 + 95 O -1.003579 + 96 C 0.075990 + 97 C -0.042898 + 98 C -0.070585 + 99 C -0.016553 + 100 H 0.088053 + 101 C -0.029896 + 102 H 0.047034 + 103 C -0.039862 + 104 C -0.027873 + 105 H 0.027752 + 106 C -0.073893 + 107 H 0.073936 + 108 C -0.013249 + 109 C -0.040604 + 110 H 0.045853 + 111 H 0.031523 + 112 H 0.032299 + 113 C 0.429672 + 114 H -0.003976 + 115 S -0.713574 + 116 C 0.634484 + 117 H -0.037507 + 118 O -0.803528 + 119 C -0.267908 + 120 H 0.061577 + 121 C 0.914146 + 122 C -0.149247 + 123 H 0.023334 + 124 H 0.027234 + 125 H 0.050753 + 126 C -0.186546 + 127 H 0.035770 + 128 H 0.082163 + 129 H 0.055953 + 130 H 0.437072 + 131 C -0.020626 + 132 C -0.079895 + 133 H 0.072042 + 134 H 0.041380 + 135 C -0.043399 + 136 C -0.041287 + 137 H 0.042572 + 138 H 0.038698 + Sum of APT charges = -0.00001 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.060628 + 2 C -0.080978 + 3 C 0.546898 + 4 C -0.191708 + 5 C 0.099499 + 6 C -0.106076 + 11 O -0.930459 + 12 C 0.538778 + 15 Cl -0.823005 + 16 C 1.432066 + 17 N -0.710667 + 19 N -0.759754 + 21 C 0.413718 + 22 C -0.005319 + 24 C -0.020243 + 25 C 0.017138 + 28 C 0.015866 + 35 C 0.278497 + 37 C 1.176830 + 38 C 0.207023 + 39 C -0.032003 + 43 C -0.030894 + 47 C -0.029394 + 51 O -1.080519 + 52 C 0.497906 + 53 C 0.316490 + 54 C -0.010320 + 55 C 0.040828 + 62 N -0.956829 + 63 C -0.021048 + 67 C 0.009131 + 68 C -0.032607 + 69 C -0.047990 + 70 C 0.014756 + 72 C 0.057387 + 74 C -0.040433 + 76 N -0.546180 + 77 C 0.372153 + 78 C 0.054169 + 79 C -0.467312 + 80 C -0.077596 + 82 C 0.037332 + 86 C 1.645504 + 87 O -1.021634 + 88 C 0.517982 + 91 C 0.009580 + 95 O -1.003579 + 96 C 0.075990 + 97 C 0.045155 + 98 C -0.023552 + 99 C -0.016553 + 101 C -0.002144 + 103 C 0.034074 + 104 C -0.027873 + 106 C -0.028040 + 108 C 0.018274 + 109 C -0.008305 + 113 C 0.425697 + 115 S -0.713574 + 116 C 0.596977 + 118 O -0.366456 + 119 C -0.206331 + 121 C 0.914146 + 122 C -0.047927 + 126 C -0.012661 + 131 C 0.051415 + 132 C -0.038515 + 135 C -0.000827 + 136 C -0.002589 + Electronic spatial extent (au): = 44501.5344 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.9270 Y= 0.0470 Z= -3.7977 Tot= 5.4631 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -409.8732 YY= -406.6824 ZZ= -439.2448 + XY= 3.3367 XZ= -44.8801 YZ= -6.8525 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 8.7269 YY= 11.9177 ZZ= -20.6446 + XY= 3.3367 XZ= -44.8801 YZ= -6.8525 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -149.4592 YYY= -48.0386 ZZZ= -53.9005 XYY= 68.9173 + XXY= 27.6343 XXZ= -19.8361 XZZ= -76.7190 YZZ= 11.6764 + YYZ= -32.7214 XYZ= -20.0451 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -23519.5373 YYYY= -21522.6553 ZZZZ= -15434.5241 XXXY= -386.5998 + XXXZ= -528.3918 YYYX= 446.8018 YYYZ= -259.6258 ZZZX= -827.0277 + ZZZY= 357.3138 XXYY= -7319.5337 XXZZ= -6523.1889 YYZZ= -6354.8911 + XXYZ= -86.0597 YYXZ= 38.4892 ZZXY= 27.1857 + N-N= 1.326409699208D+04 E-N=-3.518944512439D+04 KE= 3.689844025838D+03 + There are a total of 3192362 grid points. + ElSum from density= 518.0000470031 + ElSum from atomic densities= 518.0000660690 + Hirshfeld populations at iteration 1 (CA, CB, DipXYZ): + 1 2 3 4 5 + 1 C 3.021226 3.021226 -0.022999 -0.048080 -0.004490 + 2 C 3.029588 3.029588 -0.026815 -0.007642 -0.032411 + 3 C 2.969076 2.969076 -0.021812 0.090590 -0.062460 + 4 C 3.013527 3.013527 0.027268 0.050889 -0.001473 + 5 C 3.019751 3.019751 0.027522 0.002523 0.021421 + 6 C 3.027309 3.027309 0.007425 -0.036349 0.027980 + 7 H 0.479065 0.479065 -0.070973 -0.134978 -0.018117 + 8 H 0.478668 0.478668 -0.106915 -0.024494 -0.109558 + 9 H 0.485966 0.485966 0.077265 0.000923 0.076570 + 10 H 0.481275 0.481275 0.028861 -0.114529 0.092157 + 11 O 4.072554 4.072554 0.057072 0.034306 0.169766 + 12 C 2.986449 2.986449 0.011273 -0.054247 -0.032516 + 13 H 0.484790 0.484790 -0.090591 -0.003294 0.080822 + 14 H 0.481695 0.481695 -0.067000 0.073614 -0.085112 + 15 Cl 8.585682 8.585682 0.125265 -0.136717 0.138107 + 16 C 2.942462 2.942462 -0.010696 -0.036357 -0.087321 + 17 N 3.532269 3.532269 -0.031533 -0.026048 0.017827 + 18 H 0.449798 0.449798 -0.004842 -0.045916 -0.104992 + 19 N 3.538102 3.538102 0.001890 0.072610 -0.033828 + 20 H 0.452447 0.452447 -0.016156 -0.048053 -0.097589 + 21 C 2.984253 2.984253 -0.013809 -0.035657 -0.035791 + 22 C 3.023002 3.023002 0.038084 0.024749 0.014366 + 23 H 0.486363 0.486363 0.012568 0.086211 0.066629 + 24 C 3.023356 3.023356 -0.021677 0.008842 -0.033343 + 25 C 3.019639 3.019639 -0.000562 -0.021109 -0.003463 + 26 H 0.489399 0.489399 -0.003743 -0.058760 -0.096201 + 27 H 0.483829 0.483829 -0.110300 0.082629 0.011179 + 28 C 3.019963 3.019963 -0.007603 0.007210 0.020575 + 29 H 0.484436 0.484436 0.118361 -0.061063 -0.021615 + 30 H 0.486072 0.486072 0.035516 0.092940 0.078357 + 31 H 0.483484 0.483484 -0.029122 0.067114 -0.116646 + 32 H 0.485892 0.485892 0.014217 0.090939 0.093146 + 33 H 0.483559 0.483559 0.105172 0.084038 -0.028375 + 34 H 0.486675 0.486675 -0.010220 -0.080104 -0.100554 + 35 C 2.988086 2.988086 0.014944 -0.024205 -0.056564 + 36 H 0.488394 0.488394 -0.032350 0.060032 0.077833 + 37 C 2.916074 2.916074 -0.025057 0.013861 0.027190 + 38 C 2.985799 2.985799 -0.003385 -0.002364 0.001208 + 39 C 3.040744 3.040744 0.004330 0.009170 -0.016474 + 40 H 0.487210 0.487210 -0.023403 -0.120956 0.028997 + 41 H 0.485232 0.485232 -0.000156 0.077710 0.108843 + 42 H 0.483321 0.483321 -0.121136 0.028811 -0.057396 + 43 C 3.043985 3.043985 -0.012922 0.018158 0.010838 + 44 H 0.490629 0.490629 0.067555 0.016388 -0.072059 + 45 H 0.488271 0.488271 -0.028344 -0.119533 0.013315 + 46 H 0.484262 0.484262 -0.114677 0.031927 -0.065598 + 47 C 3.042121 3.042121 -0.017160 -0.012308 0.001715 + 48 H 0.485909 0.485909 0.005341 0.079726 0.103703 + 49 H 0.488367 0.488367 0.079670 0.043830 -0.089517 + 50 H 0.484765 0.484765 -0.114684 0.039308 -0.059502 + 51 O 4.120720 4.120720 0.005862 0.042514 0.054741 + 52 C 2.963794 2.963794 -0.000842 0.027379 -0.013687 + 53 C 2.996381 2.996381 0.003000 -0.028150 -0.008337 + 54 C 3.021486 3.021486 0.002517 0.010617 0.011857 + 55 C 3.020157 3.020157 -0.017277 0.006452 0.008412 + 56 H 0.483674 0.483674 -0.124251 0.043615 0.021784 + 57 H 0.484921 0.484921 0.045491 0.091602 0.017182 + 58 H 0.483874 0.483874 -0.132482 -0.012877 0.024711 + 59 H 0.482261 0.482261 0.051585 -0.091133 0.090646 + 60 H 0.479796 0.479796 -0.068363 0.050132 0.115292 + 61 H 0.483962 0.483962 0.123694 0.017355 0.038470 + 62 N 3.509183 3.509183 0.004155 -0.003877 0.040968 + 63 C 3.043961 3.043961 0.000715 -0.011836 0.017624 + 64 H 0.488020 0.488020 0.007060 -0.048489 -0.111440 + 65 H 0.482460 0.482460 -0.022826 -0.121566 0.065748 + 66 H 0.484753 0.484753 -0.128742 0.047781 -0.002089 + 67 C 2.999757 2.999757 -0.049393 0.033834 0.002685 + 68 C 3.018613 3.018613 -0.013932 -0.037206 -0.023622 + 69 C 3.020333 3.020333 -0.025676 0.023012 -0.007909 + 70 C 2.999402 2.999402 0.002741 0.003977 -0.030196 + 71 H 0.480150 0.480150 -0.096570 -0.099758 -0.013253 + 72 C 3.014800 3.014800 0.050482 0.008627 -0.018990 + 73 H 0.485781 0.485781 -0.005442 0.113177 0.020567 + 74 C 2.999759 2.999759 0.003401 0.003425 -0.029892 + 75 H 0.481075 0.481075 0.084714 0.081737 0.018376 + 76 N 3.498345 3.498345 0.008166 0.040889 -0.041549 + 77 C 2.984202 2.984202 -0.039061 0.019286 -0.080091 + 78 C 2.987767 2.987767 -0.039344 0.075616 -0.076059 + 79 C 3.032686 3.032686 0.008803 -0.069580 0.038278 + 80 C 3.043388 3.043388 0.012852 -0.008419 0.075440 + 81 H 0.478772 0.478772 0.033207 0.034501 0.147207 + 82 C 3.042526 3.042526 0.017347 -0.003731 0.003689 + 83 H 0.479083 0.479083 0.045589 0.034612 0.133459 + 84 H 0.484645 0.484645 0.049958 0.100013 -0.069066 + 85 H 0.491310 0.491310 -0.078235 0.045337 0.012969 + 86 C 2.904780 2.904780 0.015393 -0.048111 -0.057286 + 87 O 4.056065 4.056065 0.019792 -0.055864 0.132076 + 88 C 2.980831 2.980831 -0.018158 0.026420 -0.041436 + 89 H 0.482102 0.482102 0.135409 0.021652 0.032272 + 90 H 0.484796 0.484796 -0.037070 -0.081053 0.094464 + 91 C 3.041818 3.041818 0.024570 -0.001174 0.033100 + 92 H 0.481875 0.481875 0.072472 -0.114441 0.032721 + 93 H 0.489668 0.489668 -0.094270 -0.039246 -0.020791 + 94 H 0.485791 0.485791 0.070155 0.049310 -0.097983 + 95 O 4.152746 4.152746 -0.030346 0.009773 -0.165267 + 96 C 3.002276 3.002276 -0.002475 0.057886 0.011510 + 97 C 3.010837 3.010837 -0.024544 -0.026372 0.001472 + 98 C 3.017377 3.017377 -0.000573 0.046493 0.005339 + 99 C 2.995698 2.995698 -0.004216 0.002139 -0.004442 + 100 H 0.484736 0.484736 -0.056315 -0.014349 0.090822 + 101 C 3.018112 3.018112 0.002800 -0.014459 -0.048285 + 102 H 0.480102 0.480102 0.080991 0.113238 -0.030073 + 103 C 3.012675 3.012675 -0.019113 0.029624 0.023384 + 104 C 2.999190 2.999190 -0.010855 0.006892 0.000188 + 105 H 0.478953 0.478953 0.083463 0.021971 -0.122222 + 106 C 3.019137 3.019137 -0.017771 -0.041142 -0.019733 + 107 H 0.484294 0.484294 -0.061839 -0.014227 0.088356 + 108 C 3.020679 3.020679 0.026233 0.031566 -0.028901 + 109 C 3.019977 3.019977 -0.017072 -0.049590 -0.016704 + 110 H 0.480578 0.480578 -0.060171 -0.129008 0.019515 + 111 H 0.479459 0.479459 0.080491 0.014523 -0.125893 + 112 H 0.479066 0.479066 0.007287 -0.115454 -0.100463 + 113 C 2.983163 2.983163 0.019046 0.021726 0.057060 + 114 H 0.485861 0.485861 -0.010628 -0.068112 -0.089594 + 115 S 8.141380 8.141380 0.038541 -0.069519 -0.044253 + 116 C 2.969082 2.969082 -0.028508 0.029430 0.060094 + 117 H 0.489020 0.489020 0.086965 -0.016806 -0.057770 + 118 O 4.101254 4.101254 -0.117263 -0.017724 -0.086727 + 119 C 3.017119 3.017119 0.006952 -0.043980 -0.032030 + 120 H 0.489550 0.489550 -0.006406 0.074246 0.064399 + 121 C 2.939397 2.939397 -0.002297 0.002904 -0.009917 + 122 C 3.039470 3.039470 0.017236 -0.014424 -0.005904 + 123 H 0.479439 0.479439 0.090690 0.055246 -0.097796 + 124 H 0.475759 0.475759 0.054576 -0.125605 0.001763 + 125 H 0.480705 0.480705 -0.114300 -0.013988 -0.080443 + 126 C 3.052282 3.052282 -0.000722 -0.042390 -0.005267 + 127 H 0.486271 0.486271 0.077736 -0.057333 -0.058863 + 128 H 0.491732 0.491732 0.023227 0.096694 -0.037184 + 129 H 0.487457 0.487457 0.000137 0.006913 0.106337 + 130 H 0.448581 0.448581 -0.072205 0.015498 0.044082 + 131 C 3.016262 3.016262 0.009650 0.044885 -0.019761 + 132 C 3.018279 3.018279 0.036025 -0.035547 -0.025915 + 133 H 0.484669 0.484669 0.079516 0.068267 0.016814 + 134 H 0.478972 0.478972 0.136991 -0.055866 -0.001607 + 135 C 3.017908 3.017908 -0.048198 -0.003205 -0.033895 + 136 C 3.018566 3.018566 0.035749 -0.037971 -0.027024 + 137 H 0.478876 0.478876 -0.108268 -0.097806 -0.020878 + 138 H 0.478765 0.478765 0.031538 -0.147349 -0.024893 + Tot 259.000024 259.000024 -0.182091 -0.289666 -0.529928 + + Dip from Atomic Chgs -1.363486 0.306951 -0.964886 + Total Dipole -1.545577 0.017285 -1.494814 + + Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn= 5: + Q-H S-H Dx Dy Dz Q-CM5 + 1 C -0.042452 0.000000 -0.022999 -0.048080 -0.004490 -0.097155 + 2 C -0.059176 0.000000 -0.026815 -0.007642 -0.032411 -0.108996 + 3 C 0.061849 0.000000 -0.021812 0.090590 -0.062460 0.080327 + 4 C -0.027054 0.000000 0.027268 0.050889 -0.001473 -0.033301 + 5 C -0.039502 0.000000 0.027522 0.002523 0.021421 -0.092465 + 6 C -0.054618 0.000000 0.007425 -0.036349 0.027980 -0.109728 + 7 H 0.041869 0.000000 -0.070973 -0.134978 -0.018117 0.097037 + 8 H 0.042663 0.000000 -0.106915 -0.024494 -0.109558 0.100914 + 9 H 0.028067 0.000000 0.077265 0.000923 0.076570 0.090772 + 10 H 0.037450 0.000000 0.028861 -0.114529 0.092157 0.092705 + 11 O -0.145107 0.000000 0.057072 0.034306 0.169766 -0.227882 + 12 C 0.027102 0.000000 0.011273 -0.054247 -0.032516 -0.052340 + 13 H 0.030419 0.000000 -0.090591 -0.003294 0.080822 0.097790 + 14 H 0.036610 0.000000 -0.067000 0.073614 -0.085112 0.101988 + 15 Cl -0.171364 0.000000 0.125265 -0.136717 0.138107 -0.186141 + 16 C 0.115077 0.000000 -0.010696 -0.036357 -0.087321 0.260591 + 17 N -0.064538 0.000000 -0.031533 -0.026048 0.017827 -0.426288 + 18 H 0.100405 0.000000 -0.004842 -0.045916 -0.104992 0.302800 + 19 N -0.076203 0.000000 0.001890 0.072610 -0.033828 -0.433123 + 20 H 0.095106 0.000000 -0.016156 -0.048053 -0.097589 0.296457 + 21 C 0.031493 0.000000 -0.013809 -0.035657 -0.035791 0.026355 + 22 C -0.046005 0.000000 0.038084 0.024749 0.014366 -0.147367 + 23 H 0.027274 0.000000 0.012568 0.086211 0.066629 0.104678 + 24 C -0.046712 0.000000 -0.021677 0.008842 -0.033343 -0.148636 + 25 C -0.039277 0.000000 -0.000562 -0.021109 -0.003463 -0.147416 + 26 H 0.021202 0.000000 -0.003743 -0.058760 -0.096201 0.080582 + 27 H 0.032343 0.000000 -0.110300 0.082629 0.011179 0.089770 + 28 C -0.039926 0.000000 -0.007603 0.007210 0.020575 -0.148155 + 29 H 0.031128 0.000000 0.118361 -0.061063 -0.021615 0.089116 + 30 H 0.027855 0.000000 0.035516 0.092940 0.078357 0.087697 + 31 H 0.033032 0.000000 -0.029122 0.067114 -0.116646 0.086882 + 32 H 0.028216 0.000000 0.014217 0.090939 0.093146 0.083135 + 33 H 0.032881 0.000000 0.105172 0.084038 -0.028375 0.086729 + 34 H 0.026650 0.000000 -0.010220 -0.080104 -0.100554 0.081557 + 35 C 0.023828 0.000000 0.014944 -0.024205 -0.056564 0.030093 + 36 H 0.023212 0.000000 -0.032350 0.060032 0.077833 0.104796 + 37 C 0.167852 0.000000 -0.025057 0.013861 0.027190 0.271480 + 38 C 0.028401 0.000000 -0.003385 -0.002364 0.001208 0.000178 + 39 C -0.081487 0.000000 0.004330 0.009170 -0.016474 -0.226391 + 40 H 0.025581 0.000000 -0.023403 -0.120956 0.028997 0.080903 + 41 H 0.029535 0.000000 -0.000156 0.077710 0.108843 0.082436 + 42 H 0.033359 0.000000 -0.121136 0.028811 -0.057396 0.085457 + 43 C -0.087971 0.000000 -0.012922 0.018158 0.010838 -0.232612 + 44 H 0.018742 0.000000 0.067555 0.016388 -0.072059 0.074581 + 45 H 0.023458 0.000000 -0.028344 -0.119533 0.013315 0.080705 + 46 H 0.031476 0.000000 -0.114677 0.031927 -0.065598 0.083681 + 47 C -0.084243 0.000000 -0.017160 -0.012308 0.001715 -0.228173 + 48 H 0.028182 0.000000 0.005341 0.079726 0.103703 0.080917 + 49 H 0.023266 0.000000 0.079670 0.043830 -0.089517 0.079089 + 50 H 0.030471 0.000000 -0.114684 0.039308 -0.059502 0.082502 + 51 O -0.241440 0.000000 0.005862 0.042514 0.054741 -0.316242 + 52 C 0.072413 0.000000 -0.000842 0.027379 -0.013687 0.104878 + 53 C 0.007238 0.000000 0.003000 -0.028150 -0.008337 -0.043808 + 54 C -0.042972 0.000000 0.002517 0.010617 0.011857 -0.140201 + 55 C -0.040313 0.000000 -0.017277 0.006452 0.008412 -0.141924 + 56 H 0.032653 0.000000 -0.124251 0.043615 0.021784 0.096920 + 57 H 0.030158 0.000000 0.045491 0.091602 0.017182 0.096066 + 58 H 0.032252 0.000000 -0.132482 -0.012877 0.024711 0.089899 + 59 H 0.035478 0.000000 0.051585 -0.091133 0.090646 0.091687 + 60 H 0.040409 0.000000 -0.068363 0.050132 0.115292 0.094692 + 61 H 0.032076 0.000000 0.123694 0.017355 0.038470 0.089550 + 62 N -0.018366 0.000000 0.004155 -0.003877 0.040968 -0.274305 + 63 C -0.087923 0.000000 0.000715 -0.011836 0.017624 -0.228072 + 64 H 0.023959 0.000000 0.007060 -0.048489 -0.111440 0.083351 + 65 H 0.035081 0.000000 -0.022826 -0.121566 0.065748 0.088190 + 66 H 0.030493 0.000000 -0.128742 0.047781 -0.002089 0.086179 + 67 C 0.000486 0.000000 -0.049393 0.033834 0.002685 -0.005275 + 68 C -0.037227 0.000000 -0.013932 -0.037206 -0.023622 -0.088379 + 69 C -0.040666 0.000000 -0.025676 0.023012 -0.007909 -0.092148 + 70 C 0.001195 0.000000 0.002741 0.003977 -0.030196 -0.007201 + 71 H 0.039700 0.000000 -0.096570 -0.099758 -0.013253 0.098726 + 72 C -0.029601 0.000000 0.050482 0.008627 -0.018990 -0.083023 + 73 H 0.028438 0.000000 -0.005442 0.113177 0.020567 0.092374 + 74 C 0.000482 0.000000 0.003401 0.003425 -0.029892 -0.007962 + 75 H 0.037849 0.000000 0.084714 0.081737 0.018376 0.095793 + 76 N 0.003310 0.000000 0.008166 0.040889 -0.041549 -0.244659 + 77 C 0.031597 0.000000 -0.039061 0.019286 -0.080091 0.095651 + 78 C 0.024466 0.000000 -0.039344 0.075616 -0.076059 0.073603 + 79 C -0.065373 0.000000 0.008803 -0.069580 0.038278 -0.057123 + 80 C -0.086777 0.000000 0.012852 -0.008419 0.075440 -0.128356 + 81 H 0.042456 0.000000 0.033207 0.034501 0.147207 0.100503 + 82 C -0.085052 0.000000 0.017347 -0.003731 0.003689 -0.225386 + 83 H 0.041834 0.000000 0.045589 0.034612 0.133459 0.094461 + 84 H 0.030710 0.000000 0.049958 0.100013 -0.069066 0.084232 + 85 H 0.017379 0.000000 -0.078235 0.045337 0.012969 0.072884 + 86 C 0.190441 0.000000 0.015393 -0.048111 -0.057286 0.247748 + 87 O -0.112131 0.000000 0.019792 -0.055864 0.132076 -0.195353 + 88 C 0.038339 0.000000 -0.018158 0.026420 -0.041436 -0.045364 + 89 H 0.035796 0.000000 0.135409 0.021652 0.032272 0.098806 + 90 H 0.030409 0.000000 -0.037070 -0.081053 0.094464 0.097142 + 91 C -0.083637 0.000000 0.024570 -0.001174 0.033100 -0.229441 + 92 H 0.036250 0.000000 0.072472 -0.114441 0.032721 0.087227 + 93 H 0.020664 0.000000 -0.094270 -0.039246 -0.020791 0.075998 + 94 H 0.028419 0.000000 0.070155 0.049310 -0.097983 0.082070 + 95 O -0.305492 0.000000 -0.030346 0.009773 -0.165267 -0.354734 + 96 C -0.004552 0.000000 -0.002475 0.057886 0.011510 -0.009474 + 97 C -0.021674 0.000000 -0.024544 -0.026372 0.001472 -0.072108 + 98 C -0.034755 0.000000 -0.000573 0.046493 0.005339 -0.087874 + 99 C 0.008604 0.000000 -0.004216 0.002139 -0.004442 -0.000663 + 100 H 0.030528 0.000000 -0.056315 -0.014349 0.090822 0.094693 + 101 C -0.036225 0.000000 0.002800 -0.014459 -0.048285 -0.089620 + 102 H 0.039795 0.000000 0.080991 0.113238 -0.030073 0.097669 + 103 C -0.025350 0.000000 -0.019113 0.029624 0.023384 -0.080396 + 104 C 0.001619 0.000000 -0.010855 0.006892 0.000188 -0.007038 + 105 H 0.042094 0.000000 0.083463 0.021971 -0.122222 0.098101 + 106 C -0.038275 0.000000 -0.017771 -0.041142 -0.019733 -0.093982 + 107 H 0.031412 0.000000 -0.061839 -0.014227 0.088356 0.093434 + 108 C -0.041359 0.000000 0.026233 0.031566 -0.028901 -0.094156 + 109 C -0.039953 0.000000 -0.017072 -0.049590 -0.016704 -0.095056 + 110 H 0.038843 0.000000 -0.060171 -0.129008 0.019515 0.094468 + 111 H 0.041082 0.000000 0.080491 0.014523 -0.125893 0.096980 + 112 H 0.041868 0.000000 0.007287 -0.115454 -0.100463 0.097010 + 113 C 0.033674 0.000000 0.019046 0.021726 0.057060 0.031580 + 114 H 0.028279 0.000000 -0.010628 -0.068112 -0.089594 0.106386 + 115 S -0.282759 0.000000 0.038541 -0.069519 -0.044253 -0.299203 + 116 C 0.061837 0.000000 -0.028508 0.029430 0.060094 0.025518 + 117 H 0.021961 0.000000 0.086965 -0.016806 -0.057770 0.096236 + 118 O -0.202507 0.000000 -0.117263 -0.017724 -0.086727 -0.418802 + 119 C -0.034238 0.000000 0.006952 -0.043980 -0.032030 -0.092817 + 120 H 0.020899 0.000000 -0.006406 0.074246 0.064399 0.097663 + 121 C 0.121206 0.000000 -0.002297 0.002904 -0.009917 0.092805 + 122 C -0.078940 0.000000 0.017236 -0.014424 -0.005904 -0.222537 + 123 H 0.041122 0.000000 0.090690 0.055246 -0.097796 0.093765 + 124 H 0.048483 0.000000 0.054576 -0.125605 0.001763 0.101978 + 125 H 0.038591 0.000000 -0.114300 -0.013988 -0.080443 0.094608 + 126 C -0.104564 0.000000 -0.000722 -0.042390 -0.005267 -0.250772 + 127 H 0.027458 0.000000 0.077736 -0.057333 -0.058863 0.082810 + 128 H 0.016536 0.000000 0.023227 0.096694 -0.037184 0.078285 + 129 H 0.025087 0.000000 0.000137 0.006913 0.106337 0.084426 + 130 H 0.102838 0.000000 -0.072205 0.015498 0.044082 0.291503 + 131 C -0.032523 0.000000 0.009650 0.044885 -0.019761 -0.086907 + 132 C -0.036558 0.000000 0.036025 -0.035547 -0.025915 -0.092640 + 133 H 0.030662 0.000000 0.079516 0.068267 0.016814 0.094258 + 134 H 0.042056 0.000000 0.136991 -0.055866 -0.001607 0.097836 + 135 C -0.035815 0.000000 -0.048198 -0.003205 -0.033895 -0.089685 + 136 C -0.037131 0.000000 0.035749 -0.037971 -0.027024 -0.092684 + 137 H 0.042248 0.000000 -0.108268 -0.097806 -0.020878 0.098481 + 138 H 0.042469 0.000000 0.031538 -0.147349 -0.024893 0.097666 + Tot -0.000047 0.000000 -0.182091 -0.289666 -0.529928 -0.000047 + Hirshfeld charges with hydrogens summed into heavy atoms: + Q-H Q-CM5 + 1 C -0.000583 -0.000118 + 2 C -0.016513 -0.008082 + 3 C 0.061849 0.080327 + 4 C -0.027054 -0.033301 + 5 C -0.011435 -0.001693 + 6 C -0.017168 -0.017023 + 11 O -0.145107 -0.227882 + 12 C 0.094130 0.147438 + 15 Cl -0.171364 -0.186141 + 16 C 0.115077 0.260591 + 17 N 0.035867 -0.123489 + 19 N 0.018902 -0.136666 + 21 C 0.058767 0.131033 + 22 C 0.007540 0.022985 + 24 C 0.012272 0.028177 + 25 C 0.021970 0.022601 + 28 C 0.019606 0.020130 + 35 C 0.047040 0.134888 + 37 C 0.167852 0.271480 + 38 C 0.028401 0.000178 + 39 C 0.006988 0.022405 + 43 C -0.014295 0.006355 + 47 C -0.002325 0.014335 + 51 O -0.241440 -0.316242 + 52 C 0.072413 0.104878 + 53 C 0.070049 0.149177 + 54 C 0.024759 0.041386 + 55 C 0.032171 0.042317 + 62 N -0.018366 -0.274305 + 63 C 0.001611 0.029647 + 67 C 0.000486 -0.005275 + 68 C 0.002473 0.010348 + 69 C -0.012227 0.000227 + 70 C 0.001195 -0.007201 + 72 C 0.008249 0.012770 + 74 C 0.000482 -0.007962 + 76 N 0.003310 -0.244659 + 77 C 0.031597 0.095651 + 78 C 0.024466 0.073603 + 79 C -0.065373 -0.057123 + 80 C -0.044321 -0.027852 + 82 C 0.004872 0.026192 + 86 C 0.190441 0.247748 + 87 O -0.112131 -0.195353 + 88 C 0.104544 0.150584 + 91 C 0.001696 0.015854 + 95 O -0.305492 -0.354734 + 96 C -0.004552 -0.009474 + 97 C 0.008854 0.022585 + 98 C 0.005041 0.009795 + 99 C 0.008604 -0.000663 + 101 C 0.005870 0.008482 + 103 C 0.006062 0.013038 + 104 C 0.001619 -0.007038 + 106 C 0.000568 0.000486 + 108 C -0.000276 0.002824 + 109 C 0.001915 0.001953 + 113 C 0.061952 0.137967 + 115 S -0.282759 -0.299203 + 116 C 0.083797 0.121754 + 118 O -0.099669 -0.127299 + 119 C -0.013339 0.004846 + 121 C 0.121206 0.092805 + 122 C 0.049256 0.067814 + 126 C -0.035484 -0.005250 + 131 C -0.001862 0.007351 + 132 C 0.005498 0.005195 + 135 C 0.006432 0.008797 + 136 C 0.005338 0.004982 + + EQQ= 0.000000000000E+00 EQD= 0.000000000000E+00 EDD= 0.802643743037E-02 + EQQ+QD+DD= 0.802643743037E-02 + + Exact polarizability: 803.414 -5.650 971.722 -2.290 40.628 767.154 + Approx polarizability:1014.359 3.2321283.245 5.817 70.8621041.911 + Leave Link 601 at Fri Oct 8 03:00:29 2021, MaxMem= 4294967296 cpu: 244.1 elap: 15.9 + (Enter /n/sw/g16_nehalem/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. + D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + GePol: Maximum number of non-zero 2nd derivatives = 274 + Leave Link 701 at Fri Oct 8 03:01:53 2021, MaxMem= 4294967296 cpu: 1283.4 elap: 83.9 + (Enter /n/sw/g16_nehalem/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Oct 8 03:01:53 2021, MaxMem= 4294967296 cpu: 2.0 elap: 0.2 + (Enter /n/sw/g16_nehalem/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Oct 8 03:45:13 2021, MaxMem= 4294967296 cpu: 41501.1 elap: 2600.1 + (Enter /n/sw/g16_nehalem/g16/l716.exe) + Dipole =-1.54498891D+00 1.85008570D-02-1.49413277D+00 + Polarizability= 8.03413920D+02-5.65040692D+00 9.71722328D+02 + -2.29042857D+00 4.06283581D+01 7.67154187D+02 + Full mass-weighted force constant matrix: + Low frequencies --- -166.0411 -10.3653 -0.0008 0.0002 0.0004 4.7130 + Low frequencies --- 5.9363 14.1011 18.4349 + ****** 1 imaginary frequencies (negative Signs) ****** + Diagonal vibrational polarizability: + 490.6204172 712.5910365 147.3717281 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- -165.5795 12.8804 18.3793 + Red. masses -- 1.8269 8.8312 5.7070 + Frc consts -- 0.0295 0.0009 0.0011 + IR Inten -- 4.5885 1.9312 3.0114 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.13 -0.07 -0.08 -0.13 0.05 0.01 + 2 6 0.00 0.00 0.00 0.08 -0.05 -0.04 -0.11 0.06 0.01 + 3 6 -0.01 0.00 0.00 0.04 -0.04 -0.01 -0.07 0.04 0.00 + 4 6 -0.01 0.00 0.00 0.05 -0.04 -0.02 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0.02 + 135 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 + 136 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 + 137 1 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.01 + 138 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.02 -0.02 + 100 101 102 + A A A + Frequencies -- 524.6949 528.1086 532.1301 + Red. masses -- 4.4873 6.2533 6.4739 + Frc consts -- 0.7279 1.0276 1.0801 + IR Inten -- 15.8921 1.4961 1.3195 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.05 0.10 -0.08 0.01 -0.02 0.01 0.01 0.00 0.00 + 2 6 0.00 0.04 -0.10 0.00 0.00 0.02 0.00 0.00 0.00 + 3 6 -0.07 -0.01 0.19 0.01 0.00 -0.03 0.00 0.01 -0.01 + 4 6 -0.04 0.10 0.11 0.01 -0.01 -0.02 0.00 -0.01 0.00 + 5 6 0.11 0.07 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 + 6 6 -0.05 0.17 -0.07 0.01 -0.03 0.01 0.00 -0.01 0.01 + 7 1 0.07 0.04 -0.08 -0.01 0.00 0.01 0.01 0.00 0.00 + 8 1 0.21 0.11 -0.30 -0.03 -0.01 0.05 0.00 -0.01 0.00 + 9 1 0.27 -0.09 -0.14 -0.04 0.01 0.03 0.01 0.00 -0.01 + 10 1 -0.04 0.12 -0.14 0.00 -0.02 0.02 0.00 -0.01 0.00 + 11 8 0.01 -0.16 0.09 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1.1534 1.3602 + IR Inten -- 51.6622 5.2911 15.0889 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.03 + 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 0.06 0.02 + 3 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.05 0.04 + 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 -0.09 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.05 + 6 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.04 -0.06 0.00 + 7 1 0.04 -0.01 -0.03 0.04 -0.02 -0.03 -0.03 0.11 -0.08 + 8 1 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.17 -0.01 -0.08 + 9 1 0.02 -0.01 -0.02 0.02 -0.02 -0.02 -0.18 0.13 0.03 + 10 1 0.04 -0.01 -0.03 0.05 -0.01 -0.04 -0.04 -0.02 0.07 + 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 + 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.09 0.05 + 13 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.18 -0.02 -0.13 + 14 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.30 -0.06 -0.05 + 15 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 + 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.15 0.03 0.05 + 129 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.05 + 130 1 0.00 0.01 0.00 0.00 0.02 -0.01 0.02 0.01 0.02 + 131 6 0.02 0.00 0.00 -0.04 0.01 -0.06 -0.02 0.00 -0.01 + 132 6 0.01 -0.01 0.00 -0.03 0.00 0.08 -0.01 0.00 0.01 + 133 1 0.03 0.00 -0.01 -0.04 0.05 -0.29 -0.03 0.00 -0.02 + 134 1 0.00 -0.03 0.05 -0.01 0.04 0.11 -0.01 0.02 0.04 + 135 6 -0.01 -0.02 -0.01 0.03 0.03 0.04 0.01 0.02 0.01 + 136 6 0.00 0.00 -0.02 0.01 0.01 -0.11 0.00 0.00 -0.02 + 137 1 0.00 -0.05 0.09 -0.02 0.00 0.47 0.00 0.03 0.08 + 138 1 0.01 -0.01 0.08 -0.02 -0.04 0.18 -0.01 -0.01 0.04 + 139 140 141 + A A A + Frequencies -- 793.2460 795.1238 795.8324 + Red. masses -- 3.8342 3.1948 4.1732 + Frc consts -- 1.4215 1.1901 1.5573 + IR Inten -- 22.0447 1.4560 3.0986 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 + 2 6 0.05 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 + 3 6 -0.07 0.05 0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 + 4 6 0.02 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 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1 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 42 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 + 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 44 1 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 + 45 1 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 + 46 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 + 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 48 1 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 + 49 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 + 50 1 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 + 51 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 52 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 + 53 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 54 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 55 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 56 1 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.03 + 57 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 + 58 1 0.00 0.03 0.07 0.00 -0.01 -0.01 0.00 0.00 -0.01 + 59 1 0.00 0.03 0.04 0.00 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6 0.00 0.00 0.00 -0.01 0.04 0.02 0.00 0.00 0.00 + 13 1 -0.03 0.00 -0.02 0.10 -0.34 0.08 0.00 0.00 0.00 + 14 1 -0.01 0.00 0.01 0.18 -0.15 -0.27 0.00 0.00 0.00 + 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 18 1 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 + 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 20 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.00 + 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 23 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 26 1 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 + 27 1 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 + 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 + 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 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124 1 0.09 0.05 0.05 0.03 0.01 0.01 0.00 0.00 0.00 + 125 1 -0.01 0.11 -0.01 0.00 0.04 -0.01 0.00 0.00 0.00 + 126 6 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 127 1 -0.10 0.16 -0.49 0.00 -0.01 0.02 0.01 0.01 0.01 + 128 1 0.51 0.07 0.23 -0.02 0.00 -0.01 0.01 -0.01 -0.02 + 129 1 -0.38 0.40 0.03 0.02 -0.02 0.00 0.01 -0.03 0.00 + 130 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 + 131 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 132 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 133 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 134 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 + 135 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 136 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 137 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 + 138 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 325 326 327 + A A A + Frequencies -- 1550.8958 1566.2032 1566.6782 + Red. masses -- 3.3437 4.4164 1.9413 + Frc consts -- 4.7385 6.3829 2.8074 + IR Inten -- 12.4391 117.6820 305.9728 + 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0.01 + 131 6 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 132 6 -0.10 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 133 1 -0.15 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 134 1 0.08 0.38 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 + 135 6 0.04 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 136 6 0.08 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 137 1 -0.24 0.21 0.02 0.00 0.00 0.00 0.00 0.00 0.00 + 138 1 -0.20 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 328 329 330 + A A A + Frequencies -- 1591.1810 1613.4963 1615.2514 + Red. masses -- 1.4514 6.4723 6.6024 + Frc consts -- 2.1651 9.9276 10.1492 + IR Inten -- 199.1928 0.5869 2.2998 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 + 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 + 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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+ 125 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 126 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 127 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 128 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 129 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 130 1 0.01 0.00 -0.01 0.05 -0.02 -0.03 0.81 -0.31 -0.49 + 131 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 132 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 133 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 134 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 135 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 136 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 137 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 138 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 1 and mass 1.00783 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Atom 11 has atomic number 8 and mass 15.99491 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 17 and mass 34.96885 + Atom 16 has atomic number 6 and mass 12.00000 + Atom 17 has atomic number 7 and mass 14.00307 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 7 and mass 14.00307 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 6 and mass 12.00000 + Atom 22 has atomic number 6 and mass 12.00000 + Atom 23 has atomic number 1 and mass 1.00783 + Atom 24 has atomic number 6 and mass 12.00000 + Atom 25 has atomic number 6 and mass 12.00000 + Atom 26 has atomic number 1 and mass 1.00783 + Atom 27 has atomic number 1 and mass 1.00783 + Atom 28 has atomic number 6 and mass 12.00000 + Atom 29 has atomic number 1 and mass 1.00783 + Atom 30 has atomic number 1 and mass 1.00783 + Atom 31 has atomic number 1 and mass 1.00783 + Atom 32 has atomic number 1 and mass 1.00783 + Atom 33 has atomic number 1 and mass 1.00783 + Atom 34 has atomic number 1 and mass 1.00783 + Atom 35 has atomic number 6 and mass 12.00000 + Atom 36 has atomic number 1 and mass 1.00783 + Atom 37 has atomic number 6 and mass 12.00000 + Atom 38 has atomic number 6 and mass 12.00000 + Atom 39 has atomic number 6 and mass 12.00000 + Atom 40 has atomic number 1 and mass 1.00783 + Atom 41 has atomic number 1 and mass 1.00783 + Atom 42 has atomic number 1 and mass 1.00783 + Atom 43 has atomic number 6 and mass 12.00000 + Atom 44 has atomic number 1 and mass 1.00783 + Atom 45 has atomic number 1 and mass 1.00783 + Atom 46 has atomic number 1 and mass 1.00783 + Atom 47 has atomic number 6 and mass 12.00000 + Atom 48 has atomic number 1 and mass 1.00783 + Atom 49 has atomic number 1 and mass 1.00783 + Atom 50 has atomic number 1 and mass 1.00783 + Atom 51 has atomic number 8 and mass 15.99491 + Atom 52 has atomic number 6 and mass 12.00000 + Atom 53 has atomic number 6 and mass 12.00000 + Atom 54 has atomic number 6 and mass 12.00000 + Atom 55 has atomic number 6 and mass 12.00000 + Atom 56 has atomic number 1 and mass 1.00783 + Atom 57 has atomic number 1 and mass 1.00783 + Atom 58 has atomic number 1 and mass 1.00783 + Atom 59 has atomic number 1 and mass 1.00783 + Atom 60 has atomic number 1 and mass 1.00783 + Atom 61 has atomic number 1 and mass 1.00783 + Atom 62 has atomic number 7 and mass 14.00307 + Atom 63 has atomic number 6 and mass 12.00000 + Atom 64 has atomic number 1 and mass 1.00783 + Atom 65 has atomic number 1 and mass 1.00783 + Atom 66 has atomic number 1 and mass 1.00783 + Atom 67 has atomic number 6 and mass 12.00000 + Atom 68 has atomic number 6 and mass 12.00000 + Atom 69 has atomic number 6 and mass 12.00000 + Atom 70 has atomic number 6 and mass 12.00000 + Atom 71 has atomic number 1 and mass 1.00783 + Atom 72 has atomic number 6 and mass 12.00000 + Atom 73 has atomic number 1 and mass 1.00783 + Atom 74 has atomic number 6 and mass 12.00000 + Atom 75 has atomic number 1 and mass 1.00783 + Atom 76 has atomic number 7 and mass 14.00307 + Atom 77 has atomic number 6 and mass 12.00000 + Atom 78 has atomic number 6 and mass 12.00000 + Atom 79 has atomic number 6 and mass 12.00000 + Atom 80 has atomic number 6 and mass 12.00000 + Atom 81 has atomic number 1 and mass 1.00783 + Atom 82 has atomic number 6 and mass 12.00000 + Atom 83 has atomic number 1 and mass 1.00783 + Atom 84 has atomic number 1 and mass 1.00783 + Atom 85 has atomic number 1 and mass 1.00783 + Atom 86 has atomic number 6 and mass 12.00000 + Atom 87 has atomic number 8 and mass 15.99491 + Atom 88 has atomic number 6 and mass 12.00000 + Atom 89 has atomic number 1 and mass 1.00783 + Atom 90 has atomic number 1 and mass 1.00783 + Atom 91 has atomic number 6 and mass 12.00000 + Atom 92 has atomic number 1 and mass 1.00783 + Atom 93 has atomic number 1 and mass 1.00783 + Atom 94 has atomic number 1 and mass 1.00783 + Atom 95 has atomic number 8 and mass 15.99491 + Atom 96 has atomic number 6 and mass 12.00000 + Atom 97 has atomic number 6 and mass 12.00000 + Atom 98 has atomic number 6 and mass 12.00000 + Atom 99 has atomic number 6 and mass 12.00000 + Atom 100 has atomic number 1 and mass 1.00783 + Atom 101 has atomic number 6 and mass 12.00000 + Atom 102 has atomic number 1 and mass 1.00783 + Atom 103 has atomic number 6 and mass 12.00000 + Atom 104 has atomic number 6 and mass 12.00000 + Atom 105 has atomic number 1 and mass 1.00783 + Atom 106 has atomic number 6 and mass 12.00000 + Atom 107 has atomic number 1 and mass 1.00783 + Atom 108 has atomic number 6 and mass 12.00000 + Atom 109 has atomic number 6 and mass 12.00000 + Atom 110 has atomic number 1 and mass 1.00783 + Atom 111 has atomic number 1 and mass 1.00783 + Atom 112 has atomic number 1 and mass 1.00783 + Atom 113 has atomic number 6 and mass 12.00000 + Atom 114 has atomic number 1 and mass 1.00783 + Atom 115 has atomic number 16 and mass 31.97207 + Atom 116 has atomic number 6 and mass 12.00000 + Atom 117 has atomic number 1 and mass 1.00783 + Atom 118 has atomic number 8 and mass 15.99491 + Atom 119 has atomic number 6 and mass 12.00000 + Atom 120 has atomic number 1 and mass 1.00783 + Atom 121 has atomic number 6 and mass 12.00000 + Atom 122 has atomic number 6 and mass 12.00000 + Atom 123 has atomic number 1 and mass 1.00783 + Atom 124 has atomic number 1 and mass 1.00783 + Atom 125 has atomic number 1 and mass 1.00783 + Atom 126 has atomic number 6 and mass 12.00000 + Atom 127 has atomic number 1 and mass 1.00783 + Atom 128 has atomic number 1 and mass 1.00783 + Atom 129 has atomic number 1 and mass 1.00783 + Atom 130 has atomic number 1 and mass 1.00783 + Atom 131 has atomic number 6 and mass 12.00000 + Atom 132 has atomic number 6 and mass 12.00000 + Atom 133 has atomic number 1 and mass 1.00783 + Atom 134 has atomic number 1 and mass 1.00783 + Atom 135 has atomic number 6 and mass 12.00000 + Atom 136 has atomic number 6 and mass 12.00000 + Atom 137 has atomic number 1 and mass 1.00783 + Atom 138 has atomic number 1 and mass 1.00783 + Molecular mass: 968.46772 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- ****************************** + X 0.99875 -0.04194 -0.02710 + Y 0.04163 0.99906 -0.01188 + Z 0.02757 0.01074 0.99956 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.00180 0.00170 0.00145 + Rotational constants (GHZ): 0.03743 0.03551 0.03013 + 1 imaginary frequencies ignored. + Zero-point vibrational energy 3076275.0 (Joules/Mol) + 735.24737 (Kcal/Mol) + Warning -- explicit consideration of 112 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 18.53 26.44 32.89 38.12 40.93 + (Kelvin) 47.80 50.70 56.57 63.41 68.94 + 72.64 74.40 75.93 80.90 84.68 + 89.80 92.38 95.64 99.72 112.28 + 117.65 120.21 126.84 127.24 140.34 + 145.37 148.33 160.65 165.02 183.68 + 188.82 193.95 209.98 223.91 229.67 + 239.92 240.90 244.65 259.09 264.50 + 268.69 271.82 286.28 288.96 295.54 + 301.24 314.75 320.26 323.96 325.96 + 338.57 349.45 369.13 373.95 377.56 + 381.66 391.31 401.21 408.26 413.65 + 413.82 419.30 425.54 435.68 446.13 + 462.66 464.43 467.12 473.09 487.01 + 495.80 498.05 507.22 526.68 530.79 + 534.98 554.75 567.60 574.14 583.75 + 588.95 596.37 602.95 608.96 618.82 + 622.49 630.43 636.93 642.26 653.74 + 660.15 670.84 704.96 707.60 714.55 + 716.78 733.15 740.81 754.92 759.83 + 765.62 769.80 772.17 782.42 794.16 + 799.68 806.43 826.65 843.83 844.17 + 848.23 854.27 899.45 903.56 909.95 + 926.23 932.12 934.27 941.82 948.10 + 982.64 983.59 989.51 1025.60 1028.84 + 1035.54 1048.95 1050.56 1089.93 1097.33 + 1098.03 1099.84 1112.85 1120.60 1129.29 + 1135.58 1139.27 1141.30 1144.01 1145.03 + 1166.43 1167.39 1172.58 1181.61 1199.95 + 1201.94 1208.26 1216.90 1218.84 1221.38 + 1236.80 1244.72 1263.47 1268.42 1271.11 + 1273.81 1276.26 1280.53 1301.21 1305.87 + 1314.89 1317.57 1323.12 1334.65 1344.57 + 1349.58 1352.33 1358.85 1365.20 1381.27 + 1386.05 1391.29 1395.15 1399.80 1399.95 + 1401.34 1401.55 1408.98 1415.48 1426.70 + 1427.80 1437.71 1439.77 1450.69 1451.02 + 1466.68 1471.40 1477.66 1489.16 1495.31 + 1501.40 1503.02 1506.42 1513.03 1516.61 + 1517.44 1517.97 1525.07 1529.56 1539.25 + 1554.93 1560.44 1570.54 1579.77 1592.03 + 1601.95 1613.67 1617.99 1633.10 1636.80 + 1643.88 1644.95 1654.26 1663.84 1669.68 + 1672.24 1680.60 1680.88 1681.57 1689.69 + 1692.94 1693.80 1697.81 1715.26 1719.10 + 1741.77 1748.86 1753.17 1755.44 1764.66 + 1769.01 1773.47 1775.05 1777.41 1786.68 + 1803.61 1805.11 1810.30 1813.39 1815.86 + 1818.61 1830.32 1839.27 1840.85 1850.07 + 1857.38 1858.20 1862.39 1867.20 1871.54 + 1875.30 1886.00 1893.68 1910.38 1916.25 + 1919.12 1922.31 1926.88 1937.31 1953.70 + 1957.72 1958.63 1959.25 1964.13 1974.05 + 1983.88 1986.14 1990.67 1993.52 1994.80 + 1998.70 2000.90 2006.28 2008.07 2011.60 + 2012.05 2013.69 2016.10 2022.09 2025.90 + 2030.70 2036.52 2039.15 2043.12 2045.71 + 2053.96 2057.85 2074.97 2093.85 2103.27 + 2104.31 2111.52 2111.86 2114.51 2116.16 + 2118.32 2120.08 2121.60 2121.84 2123.01 + 2123.42 2124.61 2128.70 2134.34 2134.62 + 2136.86 2139.38 2143.37 2144.42 2148.31 + 2149.02 2149.46 2151.74 2152.90 2153.56 + 2165.46 2168.39 2172.34 2173.80 2178.14 + 2179.14 2187.87 2212.65 2231.39 2253.42 + 2254.10 2289.35 2321.46 2323.99 2330.29 + 2344.45 2373.87 2376.27 2384.15 2409.00 + 2418.95 2422.96 2498.76 4345.79 4351.19 + 4357.63 4365.07 4369.27 4371.11 4375.73 + 4376.52 4379.79 4386.01 4386.52 4388.61 + 4395.84 4402.72 4406.30 4414.93 4416.43 + 4423.73 4431.22 4432.70 4439.54 4444.02 + 4472.01 4472.22 4476.85 4478.73 4482.45 + 4483.48 4485.28 4486.14 4495.68 4496.20 + 4496.47 4497.49 4504.13 4504.52 4505.97 + 4525.45 4526.46 4527.23 4531.48 4532.72 + 4534.81 4547.25 4561.31 4565.46 4571.00 + 4572.05 4572.43 4575.88 4577.68 4583.49 + 4592.51 4592.70 4602.29 4607.84 4610.09 + 4610.83 4612.49 4619.02 4619.18 4646.40 + 4653.67 4654.64 4665.01 4689.53 5048.85 + 5104.33 5137.94 + + Zero-point correction= 1.171691 (Hartree/Particle) + Thermal correction to Energy= 1.237058 + Thermal correction to Enthalpy= 1.238002 + Thermal correction to Gibbs Free Energy= 1.070691 + Sum of electronic and zero-point Energies= -3704.043995 + Sum of electronic and thermal Energies= -3703.978628 + Sum of electronic and thermal Enthalpies= -3703.977684 + Sum of electronic and thermal Free Energies= -3704.144995 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 776.265 258.447 352.136 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 46.486 + Rotational 0.889 2.981 40.214 + Vibrational 774.488 252.485 265.436 + Vibration 1 0.593 1.987 7.508 + Vibration 2 0.593 1.986 6.802 + Vibration 3 0.593 1.985 6.369 + Vibration 4 0.593 1.984 6.076 + Vibration 5 0.593 1.984 5.935 + Vibration 6 0.594 1.983 5.627 + Vibration 7 0.594 1.982 5.510 + Vibration 8 0.594 1.981 5.293 + Vibration 9 0.595 1.980 5.067 + Vibration 10 0.595 1.978 4.902 + Vibration 11 0.595 1.977 4.798 + Vibration 12 0.596 1.977 4.751 + Vibration 13 0.596 1.976 4.711 + Vibration 14 0.596 1.975 4.585 + Vibration 15 0.596 1.974 4.495 + Vibration 16 0.597 1.972 4.379 + Vibration 17 0.597 1.971 4.324 + Vibration 18 0.598 1.970 4.255 + Vibration 19 0.598 1.969 4.173 + Vibration 20 0.599 1.964 3.940 + Vibration 21 0.600 1.962 3.848 + 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52 0.659 1.775 1.782 + Vibration 53 0.666 1.752 1.685 + Vibration 54 0.668 1.746 1.662 + Vibration 55 0.670 1.742 1.646 + Vibration 56 0.671 1.737 1.627 + Vibration 57 0.675 1.725 1.584 + Vibration 58 0.679 1.713 1.541 + Vibration 59 0.682 1.704 1.511 + Vibration 60 0.685 1.697 1.489 + Vibration 61 0.685 1.697 1.488 + Vibration 62 0.687 1.690 1.466 + Vibration 63 0.690 1.682 1.441 + Vibration 64 0.694 1.668 1.401 + Vibration 65 0.699 1.655 1.362 + Vibration 66 0.707 1.632 1.302 + Vibration 67 0.708 1.630 1.296 + Vibration 68 0.709 1.626 1.286 + Vibration 69 0.712 1.618 1.266 + Vibration 70 0.719 1.599 1.219 + Vibration 71 0.723 1.586 1.191 + Vibration 72 0.724 1.583 1.184 + Vibration 73 0.729 1.570 1.155 + Vibration 74 0.739 1.542 1.096 + Vibration 75 0.741 1.536 1.084 + Vibration 76 0.744 1.530 1.072 + Vibration 77 0.754 1.501 1.017 + Vibration 78 0.761 1.482 0.983 + Vibration 79 0.765 1.472 0.966 + Vibration 80 0.771 1.458 0.942 + Vibration 81 0.774 1.450 0.929 + Vibration 82 0.778 1.439 0.911 + Vibration 83 0.782 1.429 0.895 + Vibration 84 0.785 1.420 0.881 + Vibration 85 0.791 1.405 0.858 + Vibration 86 0.794 1.399 0.850 + Vibration 87 0.798 1.387 0.832 + Vibration 88 0.802 1.377 0.818 + Vibration 89 0.806 1.369 0.807 + Vibration 90 0.813 1.351 0.783 + Vibration 91 0.817 1.341 0.770 + Vibration 92 0.824 1.325 0.748 + Vibration 93 0.846 1.272 0.684 + Vibration 94 0.848 1.268 0.679 + Vibration 95 0.852 1.257 0.667 + Vibration 96 0.854 1.254 0.663 + Vibration 97 0.865 1.229 0.635 + Vibration 98 0.870 1.217 0.622 + Vibration 99 0.880 1.195 0.599 + Vibration 100 0.883 1.188 0.591 + Vibration 101 0.887 1.179 0.582 + Vibration 102 0.890 1.173 0.576 + Vibration 103 0.892 1.169 0.572 + Vibration 104 0.899 1.153 0.557 + Vibration 105 0.907 1.135 0.540 + Vibration 106 0.911 1.127 0.532 + Vibration 107 0.916 1.117 0.523 + Vibration 108 0.931 1.086 0.496 + Vibration 109 0.944 1.061 0.473 + Vibration 110 0.944 1.060 0.473 + Vibration 111 0.947 1.054 0.468 + Vibration 112 0.951 1.045 0.461 + Q Log10(Q) Ln(Q) + Total Bot -492.483073 -1133.984182 + Total V=0 46.457020 106.971241 + Vib (Bot) -509.693823 -1173.613400 + Vib (Bot) 1 0.160858D+02 1.206442 2.777934 + Vib (Bot) 2 0.112712D+02 1.051971 2.422253 + Vib (Bot) 3 0.905990D+01 0.957124 2.203859 + Vib (Bot) 4 0.781640D+01 0.893007 2.056225 + Vib (Bot) 5 0.727865D+01 0.862051 1.984945 + Vib (Bot) 6 0.623106D+01 0.794562 1.829547 + Vib (Bot) 7 0.587307D+01 0.768865 1.770377 + Vib (Bot) 8 0.526237D+01 0.721181 1.660581 + Vib (Bot) 9 0.469322D+01 0.671471 1.546120 + Vib (Bot) 10 0.431512D+01 0.634993 1.462125 + Vib (Bot) 11 0.409409D+01 0.612157 1.409545 + Vib (Bot) 12 0.399712D+01 0.601747 1.385574 + Vib (Bot) 13 0.391593D+01 0.592835 1.365053 + Vib (Bot) 14 0.367434D+01 0.565179 1.301373 + Vib (Bot) 15 0.350916D+01 0.545203 1.255377 + Vib (Bot) 16 0.330747D+01 0.519496 1.196184 + Vib (Bot) 17 0.321467D+01 0.507136 1.167724 + Vib (Bot) 18 0.310424D+01 0.491956 1.132770 + Vib (Bot) 19 0.297607D+01 0.473643 1.090602 + Vib (Bot) 20 0.263991D+01 0.421588 0.970743 + Vib (Bot) 21 0.251784D+01 0.401028 0.923401 + Vib (Bot) 22 0.246358D+01 0.391566 0.901614 + Vib (Bot) 23 0.233296D+01 0.367908 0.847139 + Vib (Bot) 24 0.232554D+01 0.366524 0.843954 + Vib (Bot) 25 0.210498D+01 0.323248 0.744306 + Vib (Bot) 26 0.203086D+01 0.307680 0.708460 + Vib (Bot) 27 0.198942D+01 0.298727 0.687844 + Vib (Bot) 28 0.183363D+01 0.263313 0.606299 + Vib (Bot) 29 0.178392D+01 0.251376 0.578814 + Vib (Bot) 30 0.159778D+01 0.203517 0.468615 + Vib (Bot) 31 0.155291D+01 0.191147 0.440131 + Vib (Bot) 32 0.151045D+01 0.179107 0.412409 + Vib (Bot) 33 0.139094D+01 0.143308 0.329979 + Vib (Bot) 34 0.130080D+01 0.114209 0.262976 + Vib (Bot) 35 0.126664D+01 0.102653 0.236367 + Vib (Bot) 36 0.120982D+01 0.082720 0.190470 + Vib (Bot) 37 0.120460D+01 0.080842 0.186145 + Vib (Bot) 38 0.118515D+01 0.073774 0.169870 + Vib (Bot) 39 0.111532D+01 0.047399 0.109140 + Vib (Bot) 40 0.109108D+01 0.037857 0.087170 + Vib (Bot) 41 0.107295D+01 0.030578 0.070409 + Vib (Bot) 42 0.105980D+01 0.025222 0.058076 + Vib (Bot) 43 0.100251D+01 0.001089 0.002507 + Vib (Bot) 44 0.992496D+00 -0.003271 -0.007533 + Vib (Bot) 45 0.968677D+00 -0.013821 -0.031824 + Vib (Bot) 46 0.948881D+00 -0.022788 -0.052472 + Vib (Bot) 47 0.904664D+00 -0.043513 -0.100192 + Vib (Bot) 48 0.887667D+00 -0.051750 -0.119159 + Vib (Bot) 49 0.876568D+00 -0.057215 -0.131742 + Vib (Bot) 50 0.870676D+00 -0.060143 -0.138485 + Vib (Bot) 51 0.835023D+00 -0.078302 -0.180297 + Vib (Bot) 52 0.806256D+00 -0.093527 -0.215353 + Vib (Bot) 53 0.758337D+00 -0.120137 -0.276627 + Vib (Bot) 54 0.747330D+00 -0.126487 -0.291248 + Vib (Bot) 55 0.739281D+00 -0.131191 -0.302077 + Vib (Bot) 56 0.730297D+00 -0.136501 -0.314305 + Vib (Bot) 57 0.709869D+00 -0.148822 -0.342675 + Vib (Bot) 58 0.689889D+00 -0.161221 -0.371225 + Vib (Bot) 59 0.676204D+00 -0.169922 -0.391261 + Vib (Bot) 60 0.666055D+00 -0.176490 -0.406383 + Vib (Bot) 61 0.665734D+00 -0.176699 -0.406865 + Vib (Bot) 62 0.655675D+00 -0.183311 -0.422090 + Vib (Bot) 63 0.644516D+00 -0.190767 -0.439256 + Vib (Bot) 64 0.627037D+00 -0.202707 -0.466750 + Vib (Bot) 65 0.609803D+00 -0.214811 -0.494620 + Vib (Bot) 66 0.584035D+00 -0.233561 -0.537795 + Vib (Bot) 67 0.581375D+00 -0.235543 -0.542359 + Vib (Bot) 68 0.577376D+00 -0.238541 -0.549261 + Vib (Bot) 69 0.568660D+00 -0.245147 -0.564472 + Vib (Bot) 70 0.549091D+00 -0.260356 -0.599491 + Vib (Bot) 71 0.537273D+00 -0.269805 -0.621249 + Vib (Bot) 72 0.534309D+00 -0.272207 -0.626781 + Vib (Bot) 73 0.522481D+00 -0.281929 -0.649166 + Vib (Bot) 74 0.498682D+00 -0.302176 -0.695786 + Vib (Bot) 75 0.493863D+00 -0.306393 -0.705497 + Vib (Bot) 76 0.489020D+00 -0.310673 -0.715351 + Vib (Bot) 77 0.467092D+00 -0.330597 -0.761229 + Vib (Bot) 78 0.453609D+00 -0.343318 -0.790519 + Vib (Bot) 79 0.446966D+00 -0.349725 -0.805272 + Vib (Bot) 80 0.437451D+00 -0.359070 -0.826790 + Vib (Bot) 81 0.432425D+00 -0.364089 -0.838345 + Vib (Bot) 82 0.425390D+00 -0.371212 -0.854748 + Vib (Bot) 83 0.419291D+00 -0.377485 -0.869191 + Vib (Bot) 84 0.413827D+00 -0.383181 -0.882306 + Vib (Bot) 85 0.405082D+00 -0.392457 -0.903666 + Vib (Bot) 86 0.401883D+00 -0.395900 -0.911594 + Vib (Bot) 87 0.395103D+00 -0.403290 -0.928609 + Vib (Bot) 88 0.389666D+00 -0.409307 -0.942464 + Vib (Bot) 89 0.385281D+00 -0.414223 -0.953783 + Vib (Bot) 90 0.376071D+00 -0.424731 -0.977979 + Vib (Bot) 91 0.371059D+00 -0.430557 -0.991394 + Vib (Bot) 92 0.362903D+00 -0.440210 -1.013620 + Vib (Bot) 93 0.338405D+00 -0.470564 -1.083513 + Vib (Bot) 94 0.336606D+00 -0.472879 -1.088843 + Vib (Bot) 95 0.331915D+00 -0.478973 -1.102875 + Vib (Bot) 96 0.330434D+00 -0.480915 -1.107348 + Vib (Bot) 97 0.319789D+00 -0.495136 -1.140093 + Vib (Bot) 98 0.314961D+00 -0.501743 -1.155307 + Vib (Bot) 99 0.306307D+00 -0.513843 -1.183168 + Vib (Bot) 100 0.303366D+00 -0.518033 -1.192815 + Vib (Bot) 101 0.299948D+00 -0.522955 -1.204147 + Vib (Bot) 102 0.297507D+00 -0.526503 -1.212317 + Vib (Bot) 103 0.296134D+00 -0.528512 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0.452827D+01 0.655932 1.510340 + Vib (V=0) 13 0.444772D+01 0.648138 1.492392 + Vib (V=0) 14 0.420820D+01 0.624097 1.437036 + Vib (V=0) 15 0.404460D+01 0.606876 1.397384 + Vib (V=0) 16 0.384505D+01 0.584902 1.346787 + Vib (V=0) 17 0.375332D+01 0.574415 1.322640 + Vib (V=0) 18 0.364425D+01 0.561608 1.293151 + Vib (V=0) 19 0.351778D+01 0.546268 1.257829 + Vib (V=0) 20 0.318684D+01 0.503360 1.159029 + Vib (V=0) 21 0.306701D+01 0.486715 1.120702 + Vib (V=0) 22 0.301380D+01 0.479115 1.103203 + Vib (V=0) 23 0.288594D+01 0.460288 1.059851 + Vib (V=0) 24 0.287869D+01 0.459194 1.057334 + Vib (V=0) 25 0.266355D+01 0.425461 0.979659 + Vib (V=0) 26 0.259151D+01 0.413552 0.952239 + Vib (V=0) 27 0.255129D+01 0.406760 0.936600 + Vib (V=0) 28 0.240058D+01 0.380317 0.875711 + Vib (V=0) 29 0.235267D+01 0.371561 0.855550 + Vib (V=0) 30 0.217419D+01 0.337297 0.776654 + Vib (V=0) 31 0.213142D+01 0.328669 0.756789 + Vib (V=0) 32 0.209106D+01 0.320366 0.737670 + Vib (V=0) 33 0.197808D+01 0.296243 0.682125 + Vib (V=0) 34 0.189358D+01 0.277284 0.638470 + Vib (V=0) 35 0.186175D+01 0.269922 0.621519 + Vib (V=0) 36 0.180907D+01 0.257455 0.592812 + Vib (V=0) 37 0.180424D+01 0.256296 0.590142 + Vib (V=0) 38 0.178631D+01 0.251956 0.580150 + Vib (V=0) 39 0.172227D+01 0.236100 0.543641 + Vib (V=0) 40 0.170019D+01 0.230498 0.530741 + Vib (V=0) 41 0.168373D+01 0.226272 0.521011 + Vib (V=0) 42 0.167182D+01 0.223190 0.513914 + Vib (V=0) 43 0.162028D+01 0.209590 0.482599 + Vib (V=0) 44 0.161133D+01 0.207184 0.477058 + Vib (V=0) 45 0.159011D+01 0.201427 0.463802 + Vib (V=0) 46 0.157256D+01 0.196606 0.452702 + Vib (V=0) 47 0.153364D+01 0.185724 0.427646 + Vib (V=0) 48 0.151880D+01 0.181500 0.417920 + Vib (V=0) 49 0.150914D+01 0.178731 0.411542 + Vib (V=0) 50 0.150403D+01 0.177257 0.408148 + Vib (V=0) 51 0.147327D+01 0.168284 0.387487 + Vib (V=0) 52 0.144871D+01 0.160981 0.370673 + Vib (V=0) 53 0.140834D+01 0.148707 0.342409 + Vib (V=0) 54 0.139917D+01 0.145870 0.335878 + Vib (V=0) 55 0.139249D+01 0.143792 0.331093 + Vib (V=0) 56 0.138506D+01 0.141469 0.325744 + Vib (V=0) 57 0.136828D+01 0.136176 0.313556 + Vib (V=0) 58 0.135202D+01 0.130985 0.301603 + Vib (V=0) 59 0.134098D+01 0.127423 0.293403 + Vib (V=0) 60 0.133284D+01 0.124779 0.287315 + Vib (V=0) 61 0.133259D+01 0.124696 0.287123 + Vib (V=0) 62 0.132457D+01 0.122074 0.281085 + Vib (V=0) 63 0.131572D+01 0.119164 0.274385 + Vib (V=0) 64 0.130198D+01 0.114605 0.263888 + Vib (V=0) 65 0.128858D+01 0.110112 0.253541 + Vib (V=0) 66 0.126883D+01 0.103403 0.238094 + Vib (V=0) 67 0.126681D+01 0.102711 0.236502 + Vib (V=0) 68 0.126378D+01 0.101672 0.234109 + Vib (V=0) 69 0.125722D+01 0.099410 0.228899 + Vib (V=0) 70 0.124263D+01 0.094342 0.217231 + Vib (V=0) 71 0.123394D+01 0.091293 0.210209 + Vib (V=0) 72 0.123177D+01 0.090529 0.208452 + Vib (V=0) 73 0.122318D+01 0.087490 0.201453 + Vib (V=0) 74 0.120618D+01 0.081411 0.187455 + Vib (V=0) 75 0.120278D+01 0.080186 0.184636 + Vib (V=0) 76 0.119939D+01 0.078959 0.181810 + Vib (V=0) 77 0.118423D+01 0.073437 0.169096 + Vib (V=0) 78 0.117510D+01 0.070075 0.161354 + Vib (V=0) 79 0.117066D+01 0.068429 0.157564 + Vib (V=0) 80 0.116435D+01 0.066084 0.152165 + Vib (V=0) 81 0.116105D+01 0.064852 0.149328 + Vib (V=0) 82 0.115647D+01 0.063136 0.145375 + Vib (V=0) 83 0.115254D+01 0.061655 0.141966 + Vib (V=0) 84 0.114904D+01 0.060335 0.138927 + Vib (V=0) 85 0.114350D+01 0.058236 0.134093 + Vib (V=0) 86 0.114149D+01 0.057472 0.132335 + Vib (V=0) 87 0.113726D+01 0.055862 0.128626 + Vib (V=0) 88 0.113391D+01 0.054578 0.125670 + Vib (V=0) 89 0.113122D+01 0.053548 0.123299 + Vib (V=0) 90 0.112564D+01 0.051401 0.118354 + Vib (V=0) 91 0.112264D+01 0.050242 0.115686 + Vib (V=0) 92 0.111782D+01 0.048371 0.111378 + Vib (V=0) 93 0.110375D+01 0.042872 0.098716 + Vib (V=0) 94 0.110275D+01 0.042476 0.097804 + Vib (V=0) 95 0.110014D+01 0.041448 0.095437 + Vib (V=0) 96 0.109932D+01 0.041125 0.094694 + Vib (V=0) 97 0.109352D+01 0.038826 0.089401 + Vib (V=0) 98 0.109093D+01 0.037798 0.087032 + Vib (V=0) 99 0.108636D+01 0.035976 0.082837 + Vib (V=0) 100 0.108483D+01 0.035363 0.081427 + Vib (V=0) 101 0.108307D+01 0.034656 0.079798 + Vib (V=0) 102 0.108182D+01 0.034154 0.078642 + Vib (V=0) 103 0.108112D+01 0.033872 0.077993 + Vib (V=0) 104 0.107816D+01 0.032683 0.075255 + Vib (V=0) 105 0.107492D+01 0.031375 0.072243 + Vib (V=0) 106 0.107344D+01 0.030779 0.070870 + Vib (V=0) 107 0.107168D+01 0.030065 0.069227 + Vib (V=0) 108 0.106667D+01 0.028029 0.064539 + Vib (V=0) 109 0.106270D+01 0.026410 0.060811 + Vib (V=0) 110 0.106262D+01 0.026380 0.060741 + Vib (V=0) 111 0.106172D+01 0.026012 0.059895 + Vib (V=0) 112 0.106041D+01 0.025474 0.058656 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.118463D+10 9.073582 20.892694 + Rotational 0.137142D+09 8.137169 18.736524 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000001691 0.000001568 0.000002097 + 2 6 0.000002183 -0.000001924 -0.000002431 + 3 6 -0.000001602 -0.000002315 -0.000004003 + 4 6 -0.000001574 0.000001351 -0.000002397 + 5 6 0.000003410 -0.000000697 -0.000000025 + 6 6 0.000000496 0.000001326 -0.000000856 + 7 1 0.000001311 0.000000562 -0.000001670 + 8 1 0.000001185 0.000000995 -0.000001293 + 9 1 0.000002108 0.000000585 -0.000000627 + 10 1 0.000000985 0.000000895 0.000000413 + 11 8 -0.000001026 0.000002668 0.000000502 + 12 6 0.000002053 0.000002017 0.000005615 + 13 1 0.000002789 0.000001897 -0.000000063 + 14 1 0.000000948 0.000001362 -0.000001486 + 15 17 0.025840715 -0.003993817 0.005882341 + 16 6 0.000012768 0.000003133 -0.000003168 + 17 7 0.000004198 -0.000000053 0.000006627 + 18 1 -0.000003513 0.000002647 0.000000663 + 19 7 -0.000011510 -0.000015576 0.000003137 + 20 1 0.000000154 0.000002915 -0.000002402 + 21 6 -0.000000187 0.000013559 0.000004970 + 22 6 0.000001828 -0.000003144 -0.000002739 + 23 1 -0.000000889 -0.000001392 0.000000240 + 24 6 -0.000000372 -0.000001532 0.000000413 + 25 6 -0.000001336 0.000000225 0.000000005 + 26 1 -0.000000529 0.000001712 -0.000000063 + 27 1 -0.000000695 0.000000317 0.000001348 + 28 6 -0.000000207 -0.000000233 0.000002100 + 29 1 -0.000000137 -0.000000690 0.000001586 + 30 1 -0.000000182 -0.000000301 0.000000539 + 31 1 -0.000000143 -0.000000581 0.000001261 + 32 1 -0.000000449 -0.000000379 0.000001284 + 33 1 0.000000104 -0.000000386 0.000001408 + 34 1 0.000000282 -0.000000817 0.000001087 + 35 6 0.000005403 0.000008287 -0.000005544 + 36 1 -0.000003734 -0.000000879 -0.000000719 + 37 6 -0.000015342 0.000006178 0.000002668 + 38 6 -0.000003478 0.000001029 -0.000000797 + 39 6 -0.000000519 0.000001063 -0.000003658 + 40 1 -0.000000428 0.000000768 -0.000000702 + 41 1 -0.000000312 0.000000755 -0.000000706 + 42 1 -0.000000430 0.000000947 -0.000001049 + 43 6 0.000001356 -0.000001059 -0.000002487 + 44 1 0.000002110 0.000001185 -0.000004020 + 45 1 -0.000000268 -0.000001556 -0.000001031 + 46 1 -0.000000103 -0.000000167 -0.000001851 + 47 6 0.000000251 -0.000000201 -0.000000536 + 48 1 -0.000000708 0.000000599 -0.000000435 + 49 1 -0.000000672 0.000000335 -0.000000480 + 50 1 -0.000000381 0.000000806 -0.000000752 + 51 8 0.000019425 -0.000006226 0.000010213 + 52 6 0.000002775 -0.000000726 -0.000000378 + 53 6 -0.000003934 -0.000001268 -0.000000189 + 54 6 -0.000005258 -0.000000568 -0.000001834 + 55 6 0.000002429 0.000001219 -0.000002471 + 56 1 -0.000000362 -0.000000078 -0.000001350 + 57 1 -0.000000076 0.000000713 -0.000001062 + 58 1 0.000000396 0.000001691 -0.000000117 + 59 1 0.000000236 0.000000362 -0.000000926 + 60 1 -0.000002628 0.000000762 -0.000000315 + 61 1 -0.000001668 -0.000000207 0.000000566 + 62 7 0.000007664 0.000004902 -0.000003713 + 63 6 -0.000002433 -0.000001793 -0.000001100 + 64 1 0.000000466 0.000000558 -0.000002425 + 65 1 -0.000000099 0.000000746 -0.000002053 + 66 1 -0.000000417 0.000000946 -0.000001318 + 67 6 -0.000003981 0.000003107 -0.000001908 + 68 6 0.000002612 0.000001946 -0.000000999 + 69 6 -0.000001062 -0.000001649 -0.000000935 + 70 6 -0.000000615 -0.000000645 -0.000000434 + 71 1 0.000000514 0.000000950 -0.000001332 + 72 6 0.000001104 -0.000000298 0.000000016 + 73 1 -0.000001624 -0.000000297 -0.000000368 + 74 6 -0.000000909 0.000001819 -0.000000246 + 75 1 -0.000001234 -0.000000260 0.000000366 + 76 7 0.000012597 -0.000000474 0.000005449 + 77 6 -0.000007518 -0.000004422 -0.000002768 + 78 6 -0.000008147 0.000000887 0.000000700 + 79 6 -0.000001297 0.000000726 0.000004659 + 80 6 -0.000000347 0.000001578 0.000000731 + 81 1 -0.000003331 -0.000000411 0.000001339 + 82 6 0.000001373 -0.000000709 -0.000000050 + 83 1 -0.000001721 -0.000000520 0.000001173 + 84 1 -0.000000805 0.000000482 0.000001170 + 85 1 -0.000000490 -0.000001113 0.000000972 + 86 6 0.000013077 -0.000006690 0.000000684 + 87 8 -0.000001954 0.000000548 0.000000200 + 88 6 0.000000548 0.000001551 0.000001911 + 89 1 -0.000000678 -0.000002188 0.000000969 + 90 1 0.000000909 0.000000699 0.000000804 + 91 6 0.000002046 -0.000000397 -0.000000231 + 92 1 -0.000000612 -0.000000479 0.000001221 + 93 1 0.000001357 -0.000001211 0.000000984 + 94 1 0.000000303 -0.000000026 0.000001037 + 95 8 -0.000005580 0.000000262 0.000001193 + 96 6 0.000001613 -0.000001488 -0.000002188 + 97 6 -0.000001331 -0.000000142 0.000000785 + 98 6 -0.000002463 -0.000002413 0.000000821 + 99 6 -0.000000116 -0.000001818 -0.000001509 + 100 1 -0.000001899 -0.000000717 0.000000967 + 101 6 -0.000001445 -0.000000894 -0.000000908 + 102 1 -0.000000062 -0.000000578 0.000000784 + 103 6 -0.000002358 0.000002027 -0.000000884 + 104 6 -0.000000903 -0.000003055 0.000001537 + 105 1 0.000000456 -0.000000783 0.000000873 + 106 6 -0.000000021 -0.000001994 -0.000000104 + 107 1 -0.000000544 -0.000001162 -0.000000038 + 108 6 0.000001814 0.000001296 0.000000606 + 109 6 0.000001628 -0.000001101 -0.000000369 + 110 1 0.000001062 0.000000373 0.000000327 + 111 1 0.000000821 -0.000001159 0.000000353 + 112 1 0.000001892 -0.000000067 0.000000676 + 113 6 -0.000006478 0.000001228 -0.000002473 + 114 1 0.000001166 0.000001626 0.000001223 + 115 16 -0.000000881 -0.000004241 0.000003733 + 116 6 0.003927849 0.010465883 0.005794555 + 117 1 0.000002735 0.000000148 0.000001094 + 118 8 -0.000010519 0.000000652 0.000000138 + 119 6 -0.003912454 -0.010474011 -0.005810661 + 120 1 -0.000002624 0.000001978 -0.000000842 + 121 6 0.003134267 0.014891357 0.002189712 + 122 6 0.000008631 0.000000262 -0.000002449 + 123 1 -0.000001023 -0.000000912 -0.000000291 + 124 1 -0.000002154 -0.000000952 0.000001124 + 125 1 -0.000000710 -0.000000649 -0.000001034 + 126 6 -0.000009719 -0.000007459 0.000004184 + 127 1 0.000005956 0.000004919 -0.000000592 + 128 1 -0.028977892 -0.010900763 -0.008056938 + 129 1 0.000005035 0.000002685 -0.000000065 + 130 1 -0.000003423 0.000002797 -0.000003359 + 131 6 -0.000000105 0.000000111 0.000000887 + 132 6 0.000000202 0.000000333 0.000000534 + 133 1 -0.000004225 0.000001068 -0.000000783 + 134 1 -0.000000708 0.000000031 0.000000370 + 135 6 0.000000496 -0.000000431 0.000000945 + 136 6 -0.000000130 -0.000000458 -0.000000292 + 137 1 -0.000000022 0.000000516 -0.000000723 + 138 1 -0.000000064 0.000000167 0.000000122 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028977892 RMS 0.002354687 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Leave Link 716 at Fri Oct 8 03:45:22 2021, MaxMem= 4294967296 cpu: 130.9 elap: 8.9 + (Enter /n/sw/g16_nehalem/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.022495428 RMS 0.001083732 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00104 0.00141 0.00182 0.00187 0.00206 + Eigenvalues --- 0.00226 0.00260 0.00268 0.00337 0.00352 + Eigenvalues --- 0.00356 0.00373 0.00387 0.00394 0.00418 + Eigenvalues --- 0.00441 0.00501 0.00527 0.00550 0.00564 + Eigenvalues --- 0.00598 0.00711 0.00720 0.00755 0.00799 + Eigenvalues --- 0.00879 0.00992 0.01025 0.01122 0.01171 + Eigenvalues --- 0.01281 0.01339 0.01395 0.01432 0.01474 + Eigenvalues --- 0.01511 0.01541 0.01608 0.01620 0.01696 + Eigenvalues --- 0.01739 0.01758 0.01764 0.01787 0.01825 + Eigenvalues --- 0.01861 0.01902 0.01912 0.01928 0.02057 + Eigenvalues --- 0.02074 0.02075 0.02092 0.02175 0.02180 + Eigenvalues --- 0.02224 0.02278 0.02306 0.02333 0.02356 + Eigenvalues --- 0.02369 0.02407 0.02425 0.02438 0.02456 + Eigenvalues --- 0.02466 0.02490 0.02525 0.02589 0.02603 + Eigenvalues --- 0.02661 0.02730 0.02760 0.02790 0.02809 + Eigenvalues --- 0.02825 0.02845 0.02884 0.02923 0.03002 + Eigenvalues --- 0.03109 0.03245 0.03396 0.03421 0.03565 + Eigenvalues --- 0.03778 0.03802 0.03850 0.03868 0.03898 + Eigenvalues --- 0.03915 0.03970 0.03973 0.04048 0.04109 + Eigenvalues --- 0.04165 0.04223 0.04230 0.04275 0.04353 + Eigenvalues --- 0.04405 0.04424 0.04451 0.04458 0.04479 + Eigenvalues --- 0.04516 0.04528 0.04537 0.04550 0.04595 + Eigenvalues --- 0.04615 0.04627 0.04646 0.04649 0.04691 + Eigenvalues --- 0.04722 0.04753 0.04842 0.05000 0.05054 + Eigenvalues --- 0.05081 0.05187 0.05356 0.05423 0.05427 + Eigenvalues --- 0.05576 0.05636 0.05685 0.05809 0.05877 + Eigenvalues --- 0.05898 0.06012 0.06037 0.06149 0.06208 + Eigenvalues --- 0.06226 0.06410 0.06489 0.06514 0.06711 + Eigenvalues --- 0.06837 0.06979 0.07287 0.07310 0.07412 + Eigenvalues --- 0.07642 0.07755 0.07951 0.07980 0.08045 + Eigenvalues --- 0.08603 0.08857 0.08981 0.09113 0.09294 + Eigenvalues --- 0.09407 0.09542 0.09678 0.09830 0.10012 + Eigenvalues --- 0.10112 0.10254 0.10414 0.10612 0.10754 + Eigenvalues --- 0.10896 0.11004 0.11093 0.11364 0.11484 + Eigenvalues --- 0.11543 0.11773 0.11796 0.11835 0.11915 + Eigenvalues --- 0.11950 0.12006 0.12079 0.12114 0.12157 + Eigenvalues --- 0.12165 0.12182 0.12219 0.12251 0.12262 + Eigenvalues --- 0.12370 0.12464 0.12468 0.12541 0.12570 + Eigenvalues --- 0.12788 0.12918 0.13171 0.13638 0.13696 + Eigenvalues --- 0.13763 0.13921 0.14271 0.14345 0.14438 + Eigenvalues --- 0.14527 0.14698 0.14729 0.14844 0.14936 + Eigenvalues --- 0.15125 0.15337 0.15839 0.16207 0.16309 + Eigenvalues --- 0.16499 0.16854 0.16955 0.17441 0.17808 + Eigenvalues --- 0.17936 0.18023 0.18167 0.18415 0.18453 + Eigenvalues --- 0.18541 0.18668 0.18822 0.19042 0.19069 + Eigenvalues --- 0.19177 0.19211 0.19299 0.19440 0.19570 + Eigenvalues --- 0.19708 0.19815 0.19889 0.19946 0.20079 + Eigenvalues --- 0.20165 0.20304 0.20348 0.20528 0.20596 + Eigenvalues --- 0.20687 0.20944 0.21023 0.21334 0.22151 + Eigenvalues --- 0.22487 0.22619 0.23153 0.23193 0.23444 + Eigenvalues --- 0.24155 0.24420 0.24597 0.24756 0.25075 + Eigenvalues --- 0.25364 0.25425 0.25789 0.26374 0.26686 + Eigenvalues --- 0.26761 0.26936 0.27191 0.27345 0.27714 + Eigenvalues --- 0.27755 0.27859 0.27951 0.28147 0.28248 + Eigenvalues --- 0.28415 0.28574 0.28626 0.29345 0.29416 + Eigenvalues --- 0.29865 0.30303 0.30628 0.30691 0.30728 + Eigenvalues --- 0.31614 0.31883 0.32290 0.32372 0.32536 + Eigenvalues --- 0.32560 0.32670 0.32718 0.32734 0.32972 + Eigenvalues --- 0.33155 0.33251 0.33341 0.33447 0.33453 + Eigenvalues --- 0.33474 0.33512 0.33556 0.33568 0.33581 + Eigenvalues --- 0.33614 0.33667 0.33671 0.33698 0.33740 + Eigenvalues --- 0.33778 0.33813 0.33866 0.33893 0.33947 + Eigenvalues --- 0.33976 0.34019 0.34031 0.34130 0.34180 + Eigenvalues --- 0.34247 0.34257 0.34296 0.34340 0.34418 + Eigenvalues --- 0.34432 0.34521 0.34531 0.34623 0.34645 + Eigenvalues --- 0.34648 0.34809 0.34877 0.34942 0.35058 + Eigenvalues --- 0.35083 0.35233 0.35321 0.35336 0.35429 + Eigenvalues --- 0.35478 0.35489 0.35625 0.35708 0.35781 + Eigenvalues --- 0.35810 0.35951 0.35965 0.36007 0.36030 + Eigenvalues --- 0.36085 0.36111 0.36149 0.36161 0.36230 + Eigenvalues --- 0.36458 0.36477 0.36519 0.36711 0.36824 + Eigenvalues --- 0.36833 0.37237 0.37330 0.37490 0.37679 + Eigenvalues --- 0.37993 0.39033 0.39220 0.39513 0.39718 + Eigenvalues --- 0.39857 0.39900 0.40982 0.41400 0.41621 + Eigenvalues --- 0.41976 0.42864 0.43167 0.43444 0.43933 + Eigenvalues --- 0.44354 0.44942 0.45400 0.45973 0.46820 + Eigenvalues --- 0.47080 0.48337 0.48498 0.48693 0.48801 + Eigenvalues --- 0.50064 0.50732 0.51017 0.51104 0.51805 + Eigenvalues --- 0.52199 0.52710 0.53274 0.55679 0.57251 + Eigenvalues --- 0.62990 0.68725 0.70850 0.81578 0.82543 + Eigenvalues --- 0.99183 1.75363 2.07819 5.19769 6.42307 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.00000 + Angle between quadratic step and forces= 83.80 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00068890 RMS(Int)= 0.00000018 + Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 + Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 6.97D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63167 -0.00002 0.00000 -0.00001 -0.00001 2.63166 + R2 2.64307 0.00005 0.00000 0.00000 0.00000 2.64307 + R3 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 + R4 2.64097 -0.00006 0.00000 0.00000 0.00000 2.64097 + R5 2.05587 0.00000 0.00000 0.00000 0.00000 2.05587 + R6 2.64738 -0.00057 0.00000 0.00000 0.00000 2.64738 + R7 2.59161 -0.00082 0.00000 0.00001 0.00001 2.59162 + R8 2.64323 0.00002 0.00000 -0.00001 -0.00001 2.64323 + R9 2.86261 0.00025 0.00000 -0.00001 -0.00001 2.86260 + R10 2.63183 0.00006 0.00000 0.00000 0.00000 2.63184 + R11 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 + R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 + R13 2.71674 -0.00038 0.00000 0.00001 0.00001 2.71675 + R14 2.07242 0.00000 0.00000 -0.00002 -0.00002 2.07241 + R15 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 + 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Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3926 -DE/DX = 0.0 ! + ! R2 R(1,6) 1.3987 -DE/DX = 0.0 ! + ! R3 R(1,7) 1.0886 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.3975 -DE/DX = -0.0001 ! + ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4009 -DE/DX = -0.0006 ! + ! R7 R(3,11) 1.3714 -DE/DX = -0.0008 ! + ! R8 R(4,5) 1.3987 -DE/DX = 0.0 ! + ! R9 R(4,116) 1.5148 -DE/DX = 0.0002 ! + ! R10 R(5,6) 1.3927 -DE/DX = 0.0001 ! + ! R11 R(5,9) 1.0854 -DE/DX = 0.0 ! + ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! + ! R13 R(11,12) 1.4376 -DE/DX = -0.0004 ! + ! R14 R(12,13) 1.0967 -DE/DX = 0.0 ! + ! R15 R(12,14) 1.093 -DE/DX = 0.0 ! + ! R16 R(12,119) 1.5205 -DE/DX = 0.0004 ! + ! R17 R(15,119) 2.8733 -DE/DX = -0.0053 ! + ! R18 R(15,121) 2.1 -DE/DX = -0.0069 ! + ! R19 R(15,126) 2.6548 -DE/DX = 0.0042 ! + ! R20 R(15,128) 2.1 -DE/DX = 0.0225 ! + ! R21 R(16,17) 1.356 -DE/DX = 0.0 ! + ! R22 R(16,19) 1.3587 -DE/DX = 0.0 ! + ! R23 R(16,115) 1.6981 -DE/DX = 0.0 ! + ! R24 R(17,18) 1.0156 -DE/DX = 0.0 ! + ! R25 R(17,35) 1.4506 -DE/DX = 0.0 ! + ! R26 R(19,20) 1.0178 -DE/DX = 0.0 ! + ! R27 R(19,21) 1.4632 -DE/DX = 0.0 ! + ! R28 R(21,22) 1.5405 -DE/DX = 0.0 ! + ! R29 R(21,23) 1.0905 -DE/DX = 0.0 ! + ! R30 R(21,113) 1.5448 -DE/DX = 0.0 ! + ! R31 R(22,25) 1.526 -DE/DX = 0.0 ! + ! R32 R(22,26) 1.1015 -DE/DX = 0.0 ! + ! R33 R(22,27) 1.0976 -DE/DX = 0.0 ! + ! R34 R(24,28) 1.5261 -DE/DX = 0.0 ! + ! R35 R(24,29) 1.0971 -DE/DX = 0.0 ! + ! R36 R(24,30) 1.0965 -DE/DX = 0.0 ! + ! R37 R(24,113) 1.5399 -DE/DX = 0.0 ! + ! R38 R(25,28) 1.5275 -DE/DX = 0.0 ! + ! R39 R(25,31) 1.0978 -DE/DX = 0.0 ! + ! R40 R(25,32) 1.101 -DE/DX = 0.0 ! + ! R41 R(28,33) 1.0977 -DE/DX = 0.0 ! + ! R42 R(28,34) 1.1015 -DE/DX = 0.0 ! + ! R43 R(35,36) 1.0899 -DE/DX = 0.0 ! + ! R44 R(35,37) 1.534 -DE/DX = 0.0 ! + ! R45 R(35,38) 1.5602 -DE/DX = 0.0 ! + ! R46 R(37,51) 1.2425 -DE/DX = 0.0 ! + ! R47 R(37,62) 1.344 -DE/DX = 0.0 ! + ! R48 R(38,39) 1.5362 -DE/DX = 0.0 ! + ! R49 R(38,43) 1.5347 -DE/DX = 0.0 ! + ! R50 R(38,47) 1.5369 -DE/DX = 0.0 ! + ! R51 R(39,40) 1.0975 -DE/DX = 0.0 ! + ! R52 R(39,41) 1.0974 -DE/DX = 0.0 ! + ! R53 R(39,42) 1.0972 -DE/DX = 0.0 ! + ! R54 R(43,44) 1.0975 -DE/DX = 0.0 ! + ! R55 R(43,45) 1.094 -DE/DX = 0.0 ! + ! R56 R(43,46) 1.0978 -DE/DX = 0.0 ! + ! R57 R(47,48) 1.0977 -DE/DX = 0.0 ! + ! R58 R(47,49) 1.0962 -DE/DX = 0.0 ! + ! R59 R(47,50) 1.0976 -DE/DX = 0.0 ! + ! R60 R(51,130) 1.8724 -DE/DX = 0.0 ! + ! R61 R(52,54) 1.5533 -DE/DX = 0.0 ! + ! R62 R(52,62) 1.4947 -DE/DX = 0.0 ! + ! R63 R(52,63) 1.5328 -DE/DX = 0.0 ! + ! R64 R(52,67) 1.5314 -DE/DX = 0.0 ! + ! R65 R(53,55) 1.5269 -DE/DX = 0.0 ! + ! R66 R(53,56) 1.0976 -DE/DX = 0.0 ! + ! R67 R(53,57) 1.0939 -DE/DX = 0.0 ! + ! R68 R(53,62) 1.4784 -DE/DX = 0.0 ! + ! R69 R(54,55) 1.526 -DE/DX = 0.0 ! + ! R70 R(54,58) 1.0986 -DE/DX = 0.0 ! + ! R71 R(54,59) 1.0942 -DE/DX = 0.0 ! + ! R72 R(55,60) 1.0952 -DE/DX = 0.0 ! + ! R73 R(55,61) 1.096 -DE/DX = 0.0 ! + ! R74 R(63,64) 1.092 -DE/DX = 0.0 ! + ! R75 R(63,65) 1.0959 -DE/DX = 0.0 ! + ! R76 R(63,66) 1.0964 -DE/DX = 0.0 ! + ! R77 R(67,68) 1.3787 -DE/DX = 0.0 ! + ! R78 R(67,69) 1.4239 -DE/DX = 0.0 ! + ! R79 R(68,70) 1.4186 -DE/DX = 0.0 ! + ! R80 R(68,71) 1.0868 -DE/DX = 0.0 ! + ! R81 R(69,72) 1.3737 -DE/DX = 0.0 ! + ! R82 R(69,73) 1.0867 -DE/DX = 0.0 ! + ! R83 R(70,74) 1.4295 -DE/DX = 0.0 ! + ! R84 R(70,135) 1.4212 -DE/DX = 0.0 ! + ! R85 R(72,74) 1.4195 -DE/DX = 0.0 ! + ! R86 R(72,75) 1.0893 -DE/DX = 0.0 ! + ! R87 R(74,131) 1.4187 -DE/DX = 0.0 ! + ! R88 R(76,77) 1.3831 -DE/DX = 0.0 ! + ! R89 R(76,78) 1.4024 -DE/DX = 0.0 ! + ! R90 R(76,113) 1.4715 -DE/DX = 0.0 ! + ! R91 R(77,79) 1.3958 -DE/DX = 0.0 ! + ! R92 R(77,96) 1.475 -DE/DX = 0.0 ! + ! R93 R(78,80) 1.3733 -DE/DX = 0.0 ! + ! R94 R(78,82) 1.4935 -DE/DX = 0.0 ! + ! R95 R(79,80) 1.4245 -DE/DX = 0.0 ! + ! R96 R(79,86) 1.4639 -DE/DX = 0.0 ! + ! R97 R(80,81) 1.0834 -DE/DX = 0.0 ! + ! R98 R(82,83) 1.0952 -DE/DX = 0.0 ! + ! R99 R(82,84) 1.0963 -DE/DX = 0.0 ! + ! R100 R(82,85) 1.0962 -DE/DX = 0.0 ! + ! R101 R(86,87) 1.3504 -DE/DX = 0.0 ! + ! R102 R(86,95) 1.2213 -DE/DX = 0.0 ! + ! R103 R(87,88) 1.4432 -DE/DX = 0.0 ! + ! R104 R(88,89) 1.0978 -DE/DX = 0.0 ! + ! R105 R(88,90) 1.0953 -DE/DX = 0.0 ! + ! R106 R(88,91) 1.5119 -DE/DX = 0.0 ! + ! R107 R(91,92) 1.0972 -DE/DX = 0.0 ! + ! R108 R(91,93) 1.0957 -DE/DX = 0.0 ! + ! R109 R(91,94) 1.0967 -DE/DX = 0.0 ! + ! R110 R(96,97) 1.3811 -DE/DX = 0.0 ! + ! R111 R(96,98) 1.4229 -DE/DX = 0.0 ! + ! R112 R(97,99) 1.4136 -DE/DX = 0.0 ! + ! R113 R(97,100) 1.084 -DE/DX = 0.0 ! + ! R114 R(98,101) 1.3751 -DE/DX = 0.0 ! + ! R115 R(98,102) 1.0877 -DE/DX = 0.0 ! + ! R116 R(99,103) 1.4205 -DE/DX = 0.0 ! + ! R117 R(99,104) 1.4308 -DE/DX = 0.0 ! + ! R118 R(101,104) 1.4211 -DE/DX = 0.0 ! + ! R119 R(101,105) 1.0891 -DE/DX = 0.0 ! + ! R120 R(103,106) 1.3752 -DE/DX = 0.0 ! + ! R121 R(103,107) 1.0855 -DE/DX = 0.0 ! + ! R122 R(104,108) 1.4204 -DE/DX = 0.0 ! + ! R123 R(106,109) 1.4173 -DE/DX = 0.0 ! + ! R124 R(106,110) 1.0883 -DE/DX = 0.0 ! + ! R125 R(108,109) 1.3776 -DE/DX = 0.0 ! + ! R126 R(108,111) 1.0893 -DE/DX = 0.0 ! + ! R127 R(109,112) 1.0887 -DE/DX = 0.0 ! + ! R128 R(113,114) 1.0951 -DE/DX = 0.0 ! + ! R129 R(116,117) 1.0968 -DE/DX = 0.0 ! + ! R130 R(116,118) 1.4079 -DE/DX = 0.0 ! + ! R131 R(116,119) 1.6 -DE/DX = -0.0117 ! + ! R132 R(118,130) 0.9802 -DE/DX = 0.0 ! + ! R133 R(119,120) 1.0899 -DE/DX = 0.0 ! + ! R134 R(119,121) 1.5089 -DE/DX = 0.003 ! + ! R135 R(121,122) 1.5013 -DE/DX = 0.0 ! + ! R136 R(121,126) 1.5142 -DE/DX = 0.0032 ! + ! R137 R(122,123) 1.0944 -DE/DX = 0.0 ! + ! R138 R(122,124) 1.101 -DE/DX = 0.0 ! + ! R139 R(122,125) 1.0925 -DE/DX = 0.0 ! + ! R140 R(126,127) 1.0933 -DE/DX = 0.0 ! + ! R141 R(126,128) 1.0956 -DE/DX = -0.003 ! + ! R142 R(126,129) 1.0923 -DE/DX = 0.0 ! + ! R143 R(131,132) 1.376 -DE/DX = 0.0 ! + ! R144 R(131,133) 1.0854 -DE/DX = 0.0 ! + ! R145 R(132,134) 1.0881 -DE/DX = 0.0 ! + ! R146 R(132,136) 1.4159 -DE/DX = 0.0 ! + ! R147 R(135,136) 1.3771 -DE/DX = 0.0 ! + ! R148 R(135,137) 1.0894 -DE/DX = 0.0 ! + ! R149 R(136,138) 1.0885 -DE/DX = 0.0 ! + ! A1 A(2,1,6) 120.1428 -DE/DX = -0.0001 ! + ! A2 A(2,1,7) 119.5893 -DE/DX = 0.0 ! + ! A3 A(6,1,7) 120.2577 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.5452 -DE/DX = -0.0002 ! + ! A5 A(1,2,8) 121.6694 -DE/DX = 0.0001 ! + ! A6 A(3,2,8) 118.7796 -DE/DX = 0.0001 ! + ! A7 A(2,3,4) 121.0498 -DE/DX = 0.0004 ! + ! A8 A(2,3,11) 118.3156 -DE/DX = 0.0007 ! + ! A9 A(4,3,11) 120.6289 -DE/DX = -0.0011 ! + ! A10 A(3,4,5) 118.4885 -DE/DX = -0.0001 ! + ! A11 A(3,4,116) 121.0294 -DE/DX = 0.0 ! + ! A12 A(5,4,116) 120.2543 -DE/DX = 0.0002 ! + ! A13 A(4,5,6) 120.9779 -DE/DX = 0.0 ! + ! A14 A(4,5,9) 118.3638 -DE/DX = 0.0 ! + ! A15 A(6,5,9) 120.6582 -DE/DX = 0.0 ! + ! A16 A(1,6,5) 119.7579 -DE/DX = 0.0 ! + ! A17 A(1,6,10) 120.2822 -DE/DX = 0.0 ! + ! A18 A(5,6,10) 119.9587 -DE/DX = 0.0 ! + ! A19 A(3,11,12) 112.2022 -DE/DX = -0.0011 ! + ! A20 A(11,12,13) 108.3689 -DE/DX = 0.0001 ! + ! A21 A(11,12,14) 106.0661 -DE/DX = -0.0002 ! + ! A22 A(11,12,119) 112.988 -DE/DX = 0.0001 ! + ! A23 A(13,12,14) 109.0294 -DE/DX = 0.0 ! + ! A24 A(13,12,119) 108.5459 -DE/DX = -0.0001 ! + ! A25 A(14,12,119) 111.7278 -DE/DX = 0.0001 ! + ! A26 A(119,15,126) 55.3424 -DE/DX = 0.0012 ! + ! A27 A(17,16,19) 113.8557 -DE/DX = 0.0001 ! + ! A28 A(17,16,115) 122.6633 -DE/DX = 0.0 ! + ! A29 A(19,16,115) 123.4802 -DE/DX = 0.0 ! + ! A30 A(16,17,18) 117.6255 -DE/DX = 0.0 ! + ! A31 A(16,17,35) 124.6742 -DE/DX = -0.0001 ! + ! A32 A(18,17,35) 116.9941 -DE/DX = 0.0 ! + ! A33 A(16,19,20) 114.536 -DE/DX = 0.0 ! + ! A34 A(16,19,21) 125.6605 -DE/DX = 0.0 ! + ! A35 A(20,19,21) 113.0423 -DE/DX = 0.0 ! + ! A36 A(19,21,22) 107.4674 -DE/DX = 0.0 ! + ! A37 A(19,21,23) 106.8734 -DE/DX = 0.0 ! + ! A38 A(19,21,113) 111.2649 -DE/DX = 0.0 ! + ! A39 A(22,21,23) 109.3888 -DE/DX = 0.0 ! + ! A40 A(22,21,113) 111.5012 -DE/DX = 0.0 ! + ! A41 A(23,21,113) 110.1945 -DE/DX = 0.0 ! + ! A42 A(21,22,25) 113.7751 -DE/DX = 0.0 ! + ! A43 A(21,22,26) 108.5603 -DE/DX = 0.0 ! + ! A44 A(21,22,27) 107.8317 -DE/DX = 0.0 ! + ! A45 A(25,22,26) 108.6331 -DE/DX = 0.0 ! + ! A46 A(25,22,27) 111.37 -DE/DX = 0.0 ! + ! A47 A(26,22,27) 106.381 -DE/DX = 0.0 ! + ! A48 A(28,24,29) 111.2358 -DE/DX = 0.0 ! + ! A49 A(28,24,30) 108.8634 -DE/DX = 0.0 ! + ! A50 A(28,24,113) 112.9367 -DE/DX = 0.0 ! + ! A51 A(29,24,30) 106.1405 -DE/DX = 0.0 ! + ! A52 A(29,24,113) 108.0428 -DE/DX = 0.0 ! + ! A53 A(30,24,113) 109.3884 -DE/DX = 0.0 ! + ! A54 A(22,25,28) 110.0702 -DE/DX = 0.0 ! + ! A55 A(22,25,31) 109.5637 -DE/DX = 0.0 ! + ! A56 A(22,25,32) 109.9466 -DE/DX = 0.0 ! + ! A57 A(28,25,31) 110.9487 -DE/DX = 0.0 ! + ! A58 A(28,25,32) 109.5794 -DE/DX = 0.0 ! + ! A59 A(31,25,32) 106.674 -DE/DX = 0.0 ! + ! A60 A(24,28,25) 110.085 -DE/DX = 0.0 ! + ! A61 A(24,28,33) 109.6021 -DE/DX = 0.0 ! + ! A62 A(24,28,34) 109.9676 -DE/DX = 0.0 ! + ! A63 A(25,28,33) 110.9747 -DE/DX = 0.0 ! + ! A64 A(25,28,34) 109.4797 -DE/DX = 0.0 ! + ! A65 A(33,28,34) 106.6731 -DE/DX = 0.0 ! + ! A66 A(17,35,36) 105.6957 -DE/DX = 0.0 ! + ! A67 A(17,35,37) 107.9073 -DE/DX = 0.0 ! + ! A68 A(17,35,38) 111.6292 -DE/DX = 0.0 ! + ! A69 A(36,35,37) 110.196 -DE/DX = 0.0 ! + ! A70 A(36,35,38) 107.2632 -DE/DX = 0.0 ! + ! A71 A(37,35,38) 113.8499 -DE/DX = 0.0 ! + ! A72 A(35,37,51) 118.9778 -DE/DX = 0.0 ! + ! A73 A(35,37,62) 119.028 -DE/DX = 0.0 ! + ! A74 A(51,37,62) 121.989 -DE/DX = 0.0 ! + ! A75 A(35,38,39) 108.625 -DE/DX = 0.0 ! + ! A76 A(35,38,43) 112.45 -DE/DX = 0.0 ! + ! A77 A(35,38,47) 107.5437 -DE/DX = 0.0 ! + ! A78 A(39,38,43) 109.1843 -DE/DX = 0.0 ! + ! A79 A(39,38,47) 109.3144 -DE/DX = 0.0 ! + ! A80 A(43,38,47) 109.6687 -DE/DX = 0.0 ! + ! A81 A(38,39,40) 111.8564 -DE/DX = 0.0 ! + ! A82 A(38,39,41) 111.3429 -DE/DX = 0.0 ! + ! A83 A(38,39,42) 109.8594 -DE/DX = 0.0 ! + ! A84 A(40,39,41) 108.3425 -DE/DX = 0.0 ! + ! A85 A(40,39,42) 107.6109 -DE/DX = 0.0 ! + ! A86 A(41,39,42) 107.6652 -DE/DX = 0.0 ! + ! A87 A(38,43,44) 112.2772 -DE/DX = 0.0 ! + ! A88 A(38,43,45) 111.4979 -DE/DX = 0.0 ! + ! A89 A(38,43,46) 109.5009 -DE/DX = 0.0 ! + ! A90 A(44,43,45) 108.1928 -DE/DX = 0.0 ! + ! A91 A(44,43,46) 106.8964 -DE/DX = 0.0 ! + ! A92 A(45,43,46) 108.2948 -DE/DX = 0.0 ! + ! A93 A(38,47,48) 111.1496 -DE/DX = 0.0 ! + ! A94 A(38,47,49) 111.3499 -DE/DX = 0.0 ! + ! A95 A(38,47,50) 110.0453 -DE/DX = 0.0 ! + ! A96 A(48,47,49) 107.8855 -DE/DX = 0.0 ! + ! A97 A(48,47,50) 108.2032 -DE/DX = 0.0 ! + ! A98 A(49,47,50) 108.0899 -DE/DX = 0.0 ! + ! A99 A(37,51,130) 131.348 -DE/DX = 0.0001 ! + ! A100 A(54,52,62) 101.6451 -DE/DX = 0.0 ! + ! A101 A(54,52,63) 110.1949 -DE/DX = 0.0 ! + ! A102 A(54,52,67) 110.1294 -DE/DX = 0.0 ! + ! A103 A(62,52,63) 111.0109 -DE/DX = 0.0 ! + ! A104 A(62,52,67) 109.8151 -DE/DX = 0.0 ! + ! A105 A(63,52,67) 113.4192 -DE/DX = 0.0 ! + ! A106 A(55,53,56) 111.1023 -DE/DX = 0.0 ! + ! A107 A(55,53,57) 112.6902 -DE/DX = 0.0 ! + ! A108 A(55,53,62) 103.5471 -DE/DX = 0.0 ! + ! A109 A(56,53,57) 108.9653 -DE/DX = 0.0 ! + ! A110 A(56,53,62) 109.9243 -DE/DX = 0.0 ! + ! A111 A(57,53,62) 110.5161 -DE/DX = 0.0 ! + ! A112 A(52,54,55) 105.256 -DE/DX = 0.0 ! + ! A113 A(52,54,58) 108.7655 -DE/DX = 0.0 ! + ! A114 A(52,54,59) 111.0332 -DE/DX = 0.0 ! + ! A115 A(55,54,58) 109.9367 -DE/DX = 0.0 ! + ! A116 A(55,54,59) 113.8061 -DE/DX = 0.0 ! + ! A117 A(58,54,59) 107.9519 -DE/DX = 0.0 ! + ! A118 A(53,55,54) 103.2017 -DE/DX = 0.0 ! + ! A119 A(53,55,60) 111.7852 -DE/DX = 0.0 ! + ! A120 A(53,55,61) 110.3967 -DE/DX = 0.0 ! + ! A121 A(54,55,60) 112.8806 -DE/DX = 0.0 ! + ! A122 A(54,55,61) 110.9254 -DE/DX = 0.0 ! + ! A123 A(60,55,61) 107.6623 -DE/DX = 0.0 ! + ! A124 A(37,62,52) 120.5808 -DE/DX = 0.0 ! + ! A125 A(37,62,53) 126.4337 -DE/DX = 0.0 ! + ! A126 A(52,62,53) 112.7642 -DE/DX = 0.0 ! + ! A127 A(52,63,64) 111.7998 -DE/DX = 0.0 ! + ! A128 A(52,63,65) 110.0539 -DE/DX = 0.0 ! + ! A129 A(52,63,66) 109.0738 -DE/DX = 0.0 ! + ! A130 A(64,63,65) 109.1988 -DE/DX = 0.0 ! + ! A131 A(64,63,66) 108.987 -DE/DX = 0.0 ! + ! A132 A(65,63,66) 107.629 -DE/DX = 0.0 ! + ! A133 A(52,67,68) 121.0073 -DE/DX = 0.0 ! + ! A134 A(52,67,69) 120.3463 -DE/DX = 0.0 ! + ! A135 A(68,67,69) 118.5523 -DE/DX = 0.0 ! + ! A136 A(67,68,70) 121.672 -DE/DX = 0.0 ! + ! A137 A(67,68,71) 120.7157 -DE/DX = 0.0 ! + ! A138 A(70,68,71) 117.6118 -DE/DX = 0.0 ! + ! A139 A(67,69,72) 121.2787 -DE/DX = 0.0 ! + ! A140 A(67,69,73) 120.0334 -DE/DX = 0.0 ! + ! A141 A(72,69,73) 118.6776 -DE/DX = 0.0 ! + ! A142 A(68,70,74) 119.187 -DE/DX = 0.0 ! + ! A143 A(68,70,135) 121.9993 -DE/DX = 0.0 ! + ! A144 A(74,70,135) 118.8136 -DE/DX = 0.0 ! + ! A145 A(69,72,74) 120.8359 -DE/DX = 0.0 ! + ! A146 A(69,72,75) 119.8554 -DE/DX = 0.0 ! + ! A147 A(74,72,75) 119.2992 -DE/DX = 0.0 ! + ! A148 A(70,74,72) 118.3965 -DE/DX = 0.0 ! + ! A149 A(70,74,131) 119.0638 -DE/DX = 0.0 ! + ! A150 A(72,74,131) 122.5339 -DE/DX = 0.0 ! + ! A151 A(77,76,78) 109.3695 -DE/DX = 0.0 ! + ! A152 A(77,76,113) 123.0557 -DE/DX = 0.0 ! + ! A153 A(78,76,113) 126.5195 -DE/DX = 0.0 ! + ! A154 A(76,77,79) 107.5121 -DE/DX = 0.0 ! + ! A155 A(76,77,96) 125.7383 -DE/DX = 0.0 ! + ! A156 A(79,77,96) 126.719 -DE/DX = 0.0 ! + ! A157 A(76,78,80) 107.4157 -DE/DX = 0.0 ! + ! A158 A(76,78,82) 125.9204 -DE/DX = 0.0 ! + ! A159 A(80,78,82) 126.6639 -DE/DX = 0.0 ! + ! A160 A(77,79,80) 107.3564 -DE/DX = 0.0 ! + ! A161 A(77,79,86) 128.7986 -DE/DX = 0.0 ! + ! A162 A(80,79,86) 123.503 -DE/DX = 0.0 ! + ! A163 A(78,80,79) 108.3214 -DE/DX = 0.0 ! + ! A164 A(78,80,81) 125.857 -DE/DX = 0.0 ! + ! A165 A(79,80,81) 125.7853 -DE/DX = 0.0 ! + ! A166 A(78,82,83) 108.0148 -DE/DX = 0.0 ! + ! A167 A(78,82,84) 113.2011 -DE/DX = 0.0 ! + ! A168 A(78,82,85) 111.7972 -DE/DX = 0.0 ! + ! A169 A(83,82,84) 107.4233 -DE/DX = 0.0 ! + ! A170 A(83,82,85) 107.7529 -DE/DX = 0.0 ! + ! A171 A(84,82,85) 108.4242 -DE/DX = 0.0 ! + ! A172 A(79,86,87) 112.7947 -DE/DX = 0.0 ! + ! A173 A(79,86,95) 124.3541 -DE/DX = 0.0 ! + ! A174 A(87,86,95) 122.8377 -DE/DX = 0.0 ! + ! A175 A(86,87,88) 118.3085 -DE/DX = 0.0 ! + ! A176 A(87,88,89) 108.3247 -DE/DX = 0.0 ! + ! A177 A(87,88,90) 109.3724 -DE/DX = 0.0 ! + ! A178 A(87,88,91) 106.871 -DE/DX = 0.0 ! + ! A179 A(89,88,90) 107.5229 -DE/DX = 0.0 ! + ! A180 A(89,88,91) 112.2381 -DE/DX = 0.0 ! + ! A181 A(90,88,91) 112.4255 -DE/DX = 0.0 ! + ! A182 A(88,91,92) 109.9151 -DE/DX = 0.0 ! + ! A183 A(88,91,93) 110.745 -DE/DX = 0.0 ! + ! A184 A(88,91,94) 110.7811 -DE/DX = 0.0 ! + ! A185 A(92,91,93) 108.8063 -DE/DX = 0.0 ! + ! A186 A(92,91,94) 108.5522 -DE/DX = 0.0 ! + ! A187 A(93,91,94) 107.9741 -DE/DX = 0.0 ! + ! A188 A(77,96,97) 118.4451 -DE/DX = 0.0 ! + ! A189 A(77,96,98) 122.1498 -DE/DX = 0.0 ! + ! A190 A(97,96,98) 118.9751 -DE/DX = 0.0 ! + ! A191 A(96,97,99) 121.5302 -DE/DX = 0.0 ! + ! A192 A(96,97,100) 120.1279 -DE/DX = 0.0 ! + ! A193 A(99,97,100) 118.3327 -DE/DX = 0.0 ! + ! A194 A(96,98,101) 120.8626 -DE/DX = 0.0 ! + ! A195 A(96,98,102) 119.4713 -DE/DX = 0.0 ! + ! A196 A(101,98,102) 119.6353 -DE/DX = 0.0 ! + ! A197 A(97,99,103) 121.528 -DE/DX = 0.0 ! + ! A198 A(97,99,104) 119.2079 -DE/DX = 0.0 ! + ! A199 A(103,99,104) 119.2601 -DE/DX = 0.0 ! + ! A200 A(98,101,104) 120.9316 -DE/DX = 0.0 ! + ! A201 A(98,101,105) 120.0984 -DE/DX = 0.0 ! + ! A202 A(104,101,105) 118.9564 -DE/DX = 0.0 ! + ! A203 A(99,103,106) 120.559 -DE/DX = 0.0 ! + ! A204 A(99,103,107) 118.3766 -DE/DX = 0.0 ! + ! A205 A(106,103,107) 121.0628 -DE/DX = 0.0 ! + ! A206 A(99,104,101) 118.437 -DE/DX = 0.0 ! + ! A207 A(99,104,108) 118.7833 -DE/DX = 0.0 ! + ! A208 A(101,104,108) 122.7795 -DE/DX = 0.0 ! + ! A209 A(103,106,109) 120.2824 -DE/DX = 0.0 ! + ! A210 A(103,106,110) 119.9467 -DE/DX = 0.0 ! + ! A211 A(109,106,110) 119.7675 -DE/DX = 0.0 ! + ! A212 A(104,108,109) 120.6307 -DE/DX = 0.0 ! + ! A213 A(104,108,111) 118.9293 -DE/DX = 0.0 ! + ! A214 A(109,108,111) 120.4395 -DE/DX = 0.0 ! + ! A215 A(106,109,108) 120.4653 -DE/DX = 0.0 ! + ! A216 A(106,109,112) 119.5741 -DE/DX = 0.0 ! + ! A217 A(108,109,112) 119.9596 -DE/DX = 0.0 ! + ! A218 A(21,113,24) 113.2325 -DE/DX = 0.0 ! + ! A219 A(21,113,76) 114.0026 -DE/DX = 0.0 ! + ! A220 A(21,113,114) 106.3901 -DE/DX = 0.0 ! + ! A221 A(24,113,76) 109.2589 -DE/DX = 0.0 ! + ! A222 A(24,113,114) 108.0358 -DE/DX = 0.0 ! + ! A223 A(76,113,114) 105.4183 -DE/DX = 0.0 ! + ! A224 A(4,116,117) 106.312 -DE/DX = -0.0003 ! + ! A225 A(4,116,118) 113.2493 -DE/DX = -0.0004 ! + ! A226 A(4,116,119) 112.3912 -DE/DX = 0.0012 ! + ! A227 A(117,116,118) 104.6032 -DE/DX = 0.0002 ! + ! A228 A(117,116,119) 108.4463 -DE/DX = -0.0001 ! + ! A229 A(118,116,119) 111.2953 -DE/DX = -0.0006 ! + ! A230 A(116,118,130) 108.0273 -DE/DX = 0.0 ! + ! A231 A(12,119,15) 97.7324 -DE/DX = -0.0012 ! + ! A232 A(12,119,116) 111.5699 -DE/DX = 0.0008 ! + ! A233 A(12,119,120) 107.0252 -DE/DX = 0.0 ! + ! A234 A(12,119,121) 115.9357 -DE/DX = -0.0003 ! + ! A235 A(15,119,116) 148.9107 -DE/DX = 0.0004 ! + ! A236 A(15,119,120) 76.204 -DE/DX = 0.0009 ! + ! A237 A(116,119,120) 103.6345 -DE/DX = -0.0007 ! + ! A238 A(116,119,121) 109.3132 -DE/DX = 0.0005 ! + ! A239 A(120,119,121) 108.5738 -DE/DX = -0.0005 ! + ! A240 A(15,121,122) 105.4773 -DE/DX = -0.0011 ! + ! A241 A(119,121,122) 117.6286 -DE/DX = 0.0006 ! + ! A242 A(119,121,126) 116.7769 -DE/DX = -0.0006 ! + ! A243 A(122,121,126) 114.7701 -DE/DX = -0.001 ! + ! A244 A(121,122,123) 111.0699 -DE/DX = 0.0 ! + ! A245 A(121,122,124) 106.9675 -DE/DX = 0.0 ! + ! A246 A(121,122,125) 112.9088 -DE/DX = 0.0 ! + ! A247 A(123,122,124) 108.0258 -DE/DX = 0.0 ! + ! A248 A(123,122,125) 109.977 -DE/DX = 0.0 ! + ! A249 A(124,122,125) 107.6726 -DE/DX = 0.0 ! + ! A250 A(15,126,127) 140.0023 -DE/DX = 0.0001 ! + ! A251 A(15,126,128) 48.7157 -DE/DX = 0.009 ! + ! A252 A(15,126,129) 110.4428 -DE/DX = 0.0008 ! + ! A253 A(121,126,127) 112.7014 -DE/DX = 0.001 ! + ! A254 A(121,126,128) 98.1367 -DE/DX = 0.0055 ! + ! A255 A(121,126,129) 112.3669 -DE/DX = 0.0002 ! + ! A256 A(127,126,128) 113.1069 -DE/DX = -0.0041 ! + ! A257 A(127,126,129) 109.4875 -DE/DX = -0.0008 ! + ! A258 A(128,126,129) 110.694 -DE/DX = -0.0014 ! + ! A259 A(74,131,132) 120.787 -DE/DX = 0.0 ! + ! A260 A(74,131,133) 118.5242 -DE/DX = 0.0 ! + ! A261 A(132,131,133) 120.6869 -DE/DX = 0.0 ! + ! A262 A(131,132,134) 120.1669 -DE/DX = 0.0 ! + ! A263 A(131,132,136) 120.2381 -DE/DX = 0.0 ! + ! A264 A(134,132,136) 119.5949 -DE/DX = 0.0 ! + ! A265 A(70,135,136) 120.7536 -DE/DX = 0.0 ! + ! A266 A(70,135,137) 118.862 -DE/DX = 0.0 ! + ! A267 A(136,135,137) 120.3844 -DE/DX = 0.0 ! + ! A268 A(132,136,135) 120.3123 -DE/DX = 0.0 ! + ! A269 A(132,136,138) 119.6379 -DE/DX = 0.0 ! + ! A270 A(135,136,138) 120.0476 -DE/DX = 0.0 ! + ! A271 L(51,130,118,1,-1) 183.14 -DE/DX = 0.0 ! + ! A272 L(51,130,118,1,-2) 153.6077 -DE/DX = 0.0 ! + ! D1 D(6,1,2,3) 1.0455 -DE/DX = 0.0 ! + ! D2 D(6,1,2,8) -178.0669 -DE/DX = -0.0001 ! + ! D3 D(7,1,2,3) 179.8917 -DE/DX = 0.0 ! + ! D4 D(7,1,2,8) 0.7792 -DE/DX = 0.0 ! + ! D5 D(2,1,6,5) -1.5936 -DE/DX = 0.0 ! + ! D6 D(2,1,6,10) 178.8107 -DE/DX = 0.0 ! + ! D7 D(7,1,6,5) 179.5681 -DE/DX = 0.0 ! + ! D8 D(7,1,6,10) -0.0276 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 0.7457 -DE/DX = -0.0001 ! + ! D10 D(1,2,3,11) -178.3886 -DE/DX = -0.0002 ! + ! D11 D(8,2,3,4) 179.8839 -DE/DX = 0.0 ! + ! D12 D(8,2,3,11) 0.7495 -DE/DX = -0.0001 ! + ! D13 D(2,3,4,5) -1.946 -DE/DX = 0.0001 ! + ! D14 D(2,3,4,116) 172.5829 -DE/DX = 0.0002 ! + ! D15 D(11,3,4,5) 177.1684 -DE/DX = 0.0002 ! + ! D16 D(11,3,4,116) -8.3027 -DE/DX = 0.0003 ! + ! D17 D(2,3,11,12) 144.2932 -DE/DX = 0.0005 ! + ! D18 D(4,3,11,12) -34.845 -DE/DX = 0.0004 ! + ! D19 D(3,4,5,6) 1.3888 -DE/DX = -0.0001 ! + ! D20 D(3,4,5,9) -178.5485 -DE/DX = 0.0 ! + ! D21 D(116,4,5,6) -173.1838 -DE/DX = -0.0001 ! + ! D22 D(116,4,5,9) 6.8789 -DE/DX = -0.0001 ! + ! D23 D(3,4,116,117) -96.1733 -DE/DX = 0.0 ! + ! D24 D(3,4,116,118) 149.5186 -DE/DX = 0.0002 ! + ! D25 D(3,4,116,119) 22.3254 -DE/DX = 0.0003 ! + ! D26 D(5,4,116,117) 78.2595 -DE/DX = 0.0 ! + ! D27 D(5,4,116,118) -36.0486 -DE/DX = 0.0002 ! + ! D28 D(5,4,116,119) -163.2418 -DE/DX = 0.0004 ! + ! D29 D(4,5,6,1) 0.3578 -DE/DX = 0.0 ! + ! D30 D(4,5,6,10) 179.9548 -DE/DX = 0.0 ! + ! D31 D(9,5,6,1) -179.7064 -DE/DX = -0.0001 ! + ! D32 D(9,5,6,10) -0.1093 -DE/DX = 0.0 ! + ! D33 D(3,11,12,13) -57.5487 -DE/DX = -0.0002 ! + ! D34 D(3,11,12,14) -174.4948 -DE/DX = -0.0002 ! + ! D35 D(3,11,12,119) 62.7771 -DE/DX = -0.0002 ! + ! D36 D(11,12,119,15) 123.7418 -DE/DX = -0.0007 ! + ! D37 D(11,12,119,116) -45.6718 -DE/DX = -0.0005 ! + ! D38 D(11,12,119,120) -158.3868 -DE/DX = -0.0001 ! + ! D39 D(11,12,119,121) 80.3241 -DE/DX = 0.0006 ! + ! D40 D(13,12,119,15) -116.0336 -DE/DX = -0.0006 ! + ! D41 D(13,12,119,116) 74.5529 -DE/DX = -0.0004 ! + ! D42 D(13,12,119,120) -38.1621 -DE/DX = 0.0 ! + ! D43 D(13,12,119,121) -159.4512 -DE/DX = 0.0007 ! + ! D44 D(14,12,119,15) 4.2255 -DE/DX = -0.0006 ! + ! D45 D(14,12,119,116) -165.1881 -DE/DX = -0.0004 ! + ! D46 D(14,12,119,120) 82.0969 -DE/DX = 0.0 ! + ! D47 D(14,12,119,121) -39.1922 -DE/DX = 0.0007 ! + ! D48 D(126,15,119,12) -156.6169 -DE/DX = -0.0005 ! + ! D49 D(126,15,119,116) 4.0615 -DE/DX = -0.0008 ! + ! D50 D(126,15,119,120) 97.6644 -DE/DX = -0.0008 ! + ! D51 D(119,15,126,127) 113.3608 -DE/DX = -0.0023 ! + ! D52 D(119,15,126,128) -170.1697 -DE/DX = 0.0024 ! + ! D53 D(119,15,126,129) -70.1152 -DE/DX = 0.0018 ! + ! D54 D(19,16,17,18) -1.5499 -DE/DX = 0.0 ! + ! D55 D(19,16,17,35) 168.5046 -DE/DX = 0.0 ! + ! D56 D(115,16,17,18) 178.7766 -DE/DX = 0.0 ! + ! D57 D(115,16,17,35) -11.169 -DE/DX = 0.0 ! + ! D58 D(17,16,19,20) 2.5973 -DE/DX = 0.0 ! + ! D59 D(17,16,19,21) 151.5903 -DE/DX = 0.0 ! + ! D60 D(115,16,19,20) -177.7322 -DE/DX = 0.0 ! + ! D61 D(115,16,19,21) -28.7392 -DE/DX = 0.0 ! + ! D62 D(16,17,35,36) 23.6422 -DE/DX = 0.0 ! + ! D63 D(16,17,35,37) -94.2405 -DE/DX = 0.0 ! + ! D64 D(16,17,35,38) 139.9395 -DE/DX = 0.0 ! + ! D65 D(18,17,35,36) -166.2463 -DE/DX = 0.0 ! + ! D66 D(18,17,35,37) 75.871 -DE/DX = 0.0 ! + ! D67 D(18,17,35,38) -49.949 -DE/DX = 0.0 ! + ! D68 D(16,19,21,22) -107.5999 -DE/DX = 0.0 ! + ! D69 D(16,19,21,23) 9.7308 -DE/DX = 0.0 ! + ! D70 D(16,19,21,113) 130.0713 -DE/DX = 0.0 ! + ! D71 D(20,19,21,22) 41.7858 -DE/DX = 0.0 ! + ! D72 D(20,19,21,23) 159.1166 -DE/DX = 0.0 ! + ! D73 D(20,19,21,113) -80.5429 -DE/DX = 0.0 ! + ! D74 D(19,21,22,25) -172.1985 -DE/DX = 0.0 ! + ! D75 D(19,21,22,26) -51.1203 -DE/DX = 0.0 ! + ! D76 D(19,21,22,27) 63.7468 -DE/DX = 0.0 ! + ! D77 D(23,21,22,25) 72.1225 -DE/DX = 0.0 ! + ! D78 D(23,21,22,26) -166.7993 -DE/DX = 0.0 ! + ! D79 D(23,21,22,27) -51.9321 -DE/DX = 0.0 ! + ! D80 D(113,21,22,25) -50.0164 -DE/DX = 0.0 ! + ! D81 D(113,21,22,26) 71.0618 -DE/DX = 0.0 ! + ! D82 D(113,21,22,27) -174.071 -DE/DX = 0.0 ! + ! D83 D(19,21,113,24) 165.8021 -DE/DX = 0.0 ! + ! D84 D(19,21,113,76) -68.4607 -DE/DX = 0.0 ! + ! D85 D(19,21,113,114) 47.282 -DE/DX = 0.0 ! + ! D86 D(22,21,113,24) 45.8354 -DE/DX = 0.0 ! + ! D87 D(22,21,113,76) 171.5727 -DE/DX = 0.0 ! + ! D88 D(22,21,113,114) -72.6847 -DE/DX = 0.0 ! + ! D89 D(23,21,113,24) -75.8378 -DE/DX = 0.0 ! + ! D90 D(23,21,113,76) 49.8995 -DE/DX = 0.0 ! + ! D91 D(23,21,113,114) 165.6421 -DE/DX = 0.0 ! + ! D92 D(21,22,25,28) 56.9161 -DE/DX = 0.0 ! + ! D93 D(21,22,25,31) 179.1792 -DE/DX = 0.0 ! + ! D94 D(21,22,25,32) -63.8905 -DE/DX = 0.0 ! + ! D95 D(26,22,25,28) -64.1214 -DE/DX = 0.0 ! + ! D96 D(26,22,25,31) 58.1416 -DE/DX = 0.0 ! + ! D97 D(26,22,25,32) 175.0719 -DE/DX = 0.0 ! + ! D98 D(27,22,25,28) 179.0366 -DE/DX = 0.0 ! + ! D99 D(27,22,25,31) -58.7004 -DE/DX = 0.0 ! + ! D100 D(27,22,25,32) 58.2299 -DE/DX = 0.0 ! + ! D101 D(29,24,28,25) 178.1046 -DE/DX = 0.0 ! + ! D102 D(29,24,28,33) -59.565 -DE/DX = 0.0 ! + ! D103 D(29,24,28,34) 57.399 -DE/DX = 0.0 ! + ! D104 D(30,24,28,25) -65.2838 -DE/DX = 0.0 ! + ! D105 D(30,24,28,33) 57.0466 -DE/DX = 0.0 ! + ! D106 D(30,24,28,34) 174.0106 -DE/DX = 0.0 ! + ! D107 D(113,24,28,25) 56.4189 -DE/DX = 0.0 ! + ! D108 D(113,24,28,33) 178.7492 -DE/DX = 0.0 ! + ! D109 D(113,24,28,34) -64.2868 -DE/DX = 0.0 ! + ! D110 D(28,24,113,21) -50.3412 -DE/DX = 0.0 ! + ! D111 D(28,24,113,76) -178.577 -DE/DX = 0.0 ! + ! D112 D(28,24,113,114) 67.2217 -DE/DX = 0.0 ! + ! D113 D(29,24,113,21) -173.8104 -DE/DX = 0.0 ! + ! D114 D(29,24,113,76) 57.9537 -DE/DX = 0.0 ! + ! D115 D(29,24,113,114) -56.2476 -DE/DX = 0.0 ! + ! D116 D(30,24,113,21) 71.065 -DE/DX = 0.0 ! + ! D117 D(30,24,113,76) -57.1709 -DE/DX = 0.0 ! + ! D118 D(30,24,113,114) -171.3722 -DE/DX = 0.0 ! + ! D119 D(22,25,28,24) -58.7921 -DE/DX = 0.0 ! + ! D120 D(22,25,28,33) 179.6921 -DE/DX = 0.0 ! + ! D121 D(22,25,28,34) 62.2064 -DE/DX = 0.0 ! + ! D122 D(31,25,28,24) 179.7676 -DE/DX = 0.0 ! + ! D123 D(31,25,28,33) 58.2517 -DE/DX = 0.0 ! + ! D124 D(31,25,28,34) -59.234 -DE/DX = 0.0 ! + ! D125 D(32,25,28,24) 62.2348 -DE/DX = 0.0 ! + ! D126 D(32,25,28,33) -59.281 -DE/DX = 0.0 ! + ! D127 D(32,25,28,34) -176.7667 -DE/DX = 0.0 ! + ! D128 D(17,35,37,51) -46.7722 -DE/DX = 0.0 ! + ! D129 D(17,35,37,62) 132.4218 -DE/DX = 0.0 ! + ! D130 D(36,35,37,51) -161.7198 -DE/DX = 0.0 ! + ! D131 D(36,35,37,62) 17.4743 -DE/DX = 0.0 ! + ! D132 D(38,35,37,51) 77.7263 -DE/DX = 0.0 ! + ! D133 D(38,35,37,62) -103.0796 -DE/DX = 0.0 ! + ! D134 D(17,35,38,39) -177.9108 -DE/DX = 0.0 ! + ! D135 D(17,35,38,43) 61.1279 -DE/DX = 0.0 ! + ! D136 D(17,35,38,47) -59.7074 -DE/DX = 0.0 ! + ! D137 D(36,35,38,39) -62.572 -DE/DX = 0.0 ! + ! D138 D(36,35,38,43) 176.4667 -DE/DX = 0.0 ! + ! D139 D(36,35,38,47) 55.6314 -DE/DX = 0.0 ! + ! D140 D(37,35,38,39) 59.6131 -DE/DX = 0.0 ! + ! D141 D(37,35,38,43) -61.3482 -DE/DX = 0.0 ! + ! D142 D(37,35,38,47) 177.8165 -DE/DX = 0.0 ! + ! D143 D(35,37,51,130) 112.2597 -DE/DX = 0.0 ! + ! D144 D(62,37,51,130) -66.9094 -DE/DX = 0.0 ! + ! D145 D(35,37,62,52) -179.9615 -DE/DX = 0.0 ! + ! D146 D(35,37,62,53) -5.7732 -DE/DX = 0.0 ! + ! D147 D(51,37,62,52) -0.7928 -DE/DX = 0.0 ! + ! D148 D(51,37,62,53) 173.3955 -DE/DX = 0.0 ! + ! D149 D(35,38,39,40) -62.1272 -DE/DX = 0.0 ! + ! D150 D(35,38,39,41) 59.2567 -DE/DX = 0.0 ! + ! D151 D(35,38,39,42) 178.4352 -DE/DX = 0.0 ! + ! D152 D(43,38,39,40) 60.8248 -DE/DX = 0.0 ! + ! D153 D(43,38,39,41) -177.7913 -DE/DX = 0.0 ! + ! D154 D(43,38,39,42) -58.6128 -DE/DX = 0.0 ! + ! D155 D(47,38,39,40) -179.2038 -DE/DX = 0.0 ! + ! D156 D(47,38,39,41) -57.8199 -DE/DX = 0.0 ! + ! D157 D(47,38,39,42) 61.3586 -DE/DX = 0.0 ! + ! D158 D(35,38,43,44) -59.5753 -DE/DX = 0.0 ! + ! D159 D(35,38,43,45) 62.0243 -DE/DX = 0.0 ! + ! D160 D(35,38,43,46) -178.1481 -DE/DX = 0.0 ! + ! D161 D(39,38,43,44) 179.7847 -DE/DX = 0.0 ! + ! D162 D(39,38,43,45) -58.6156 -DE/DX = 0.0 ! + ! D163 D(39,38,43,46) 61.2119 -DE/DX = 0.0 ! + ! D164 D(47,38,43,44) 60.0318 -DE/DX = 0.0 ! + ! D165 D(47,38,43,45) -178.3686 -DE/DX = 0.0 ! + ! D166 D(47,38,43,46) -58.5411 -DE/DX = 0.0 ! + ! D167 D(35,38,47,48) -57.2437 -DE/DX = 0.0 ! + ! D168 D(35,38,47,49) 63.0729 -DE/DX = 0.0 ! + ! D169 D(35,38,47,50) -177.0918 -DE/DX = 0.0 ! + ! D170 D(39,38,47,48) 60.5136 -DE/DX = 0.0 ! + ! D171 D(39,38,47,49) -179.1697 -DE/DX = 0.0 ! + ! D172 D(39,38,47,50) -59.3345 -DE/DX = 0.0 ! + ! D173 D(43,38,47,48) -179.813 -DE/DX = 0.0 ! + ! D174 D(43,38,47,49) -59.4964 -DE/DX = 0.0 ! + ! D175 D(43,38,47,50) 60.3389 -DE/DX = 0.0 ! + ! D176 D(37,51,118,116) -156.6893 -DE/DX = 0.0 ! + ! D177 D(62,52,54,55) -27.3724 -DE/DX = 0.0 ! + ! D178 D(62,52,54,58) 90.399 -DE/DX = 0.0 ! + ! D179 D(62,52,54,59) -150.9544 -DE/DX = 0.0 ! + ! D180 D(63,52,54,55) -145.1387 -DE/DX = 0.0 ! + ! D181 D(63,52,54,58) -27.3673 -DE/DX = 0.0 ! + ! D182 D(63,52,54,59) 91.2793 -DE/DX = 0.0 ! + ! D183 D(67,52,54,55) 88.9975 -DE/DX = 0.0 ! + ! D184 D(67,52,54,58) -153.2311 -DE/DX = 0.0 ! + ! D185 D(67,52,54,59) -34.5844 -DE/DX = 0.0 ! + ! D186 D(54,52,62,37) -177.7936 -DE/DX = 0.0 ! + ! D187 D(54,52,62,53) 7.2751 -DE/DX = 0.0 ! + ! D188 D(63,52,62,37) -60.6173 -DE/DX = 0.0 ! + ! D189 D(63,52,62,53) 124.4514 -DE/DX = 0.0 ! + ! D190 D(67,52,62,37) 65.6072 -DE/DX = 0.0 ! + ! D191 D(67,52,62,53) -109.324 -DE/DX = 0.0 ! + ! D192 D(54,52,63,64) -174.2283 -DE/DX = 0.0 ! + ! D193 D(54,52,63,65) -52.6921 -DE/DX = 0.0 ! + ! D194 D(54,52,63,66) 65.1701 -DE/DX = 0.0 ! + ! D195 D(62,52,63,64) 73.9534 -DE/DX = 0.0 ! + ! D196 D(62,52,63,65) -164.5104 -DE/DX = 0.0 ! + ! D197 D(62,52,63,66) -46.6482 -DE/DX = 0.0 ! + ! D198 D(67,52,63,64) -50.247 -DE/DX = 0.0 ! + ! D199 D(67,52,63,65) 71.2892 -DE/DX = 0.0 ! + ! D200 D(67,52,63,66) -170.8486 -DE/DX = 0.0 ! + ! D201 D(54,52,67,68) 96.5808 -DE/DX = 0.0 ! + ! D202 D(54,52,67,69) -79.8419 -DE/DX = 0.0 ! + ! D203 D(62,52,67,68) -152.2835 -DE/DX = 0.0 ! + ! D204 D(62,52,67,69) 31.2938 -DE/DX = 0.0 ! + ! D205 D(63,52,67,68) -27.4361 -DE/DX = 0.0 ! + ! D206 D(63,52,67,69) 156.1412 -DE/DX = 0.0 ! + ! D207 D(56,53,55,54) 86.0268 -DE/DX = 0.0 ! + ! D208 D(56,53,55,60) -35.5631 -DE/DX = 0.0 ! + ! D209 D(56,53,55,61) -155.3786 -DE/DX = 0.0 ! + ! D210 D(57,53,55,54) -151.3622 -DE/DX = 0.0 ! + ! D211 D(57,53,55,60) 87.0479 -DE/DX = 0.0 ! + ! D212 D(57,53,55,61) -32.7676 -DE/DX = 0.0 ! + ! D213 D(62,53,55,54) -31.924 -DE/DX = 0.0 ! + ! D214 D(62,53,55,60) -153.5139 -DE/DX = 0.0 ! + ! D215 D(62,53,55,61) 86.6706 -DE/DX = 0.0 ! + ! D216 D(55,53,62,37) -159.1209 -DE/DX = 0.0 ! + ! D217 D(55,53,62,52) 15.4542 -DE/DX = 0.0 ! + ! D218 D(56,53,62,37) 82.1118 -DE/DX = 0.0 ! + ! D219 D(56,53,62,52) -103.3131 -DE/DX = 0.0 ! + ! D220 D(57,53,62,37) -38.2021 -DE/DX = 0.0 ! + ! D221 D(57,53,62,52) 136.373 -DE/DX = 0.0 ! + ! D222 D(52,54,55,53) 37.3992 -DE/DX = 0.0 ! + ! D223 D(52,54,55,60) 158.2466 -DE/DX = 0.0 ! + ! D224 D(52,54,55,61) -80.8269 -DE/DX = 0.0 ! + ! D225 D(58,54,55,53) -79.5779 -DE/DX = 0.0 ! + ! D226 D(58,54,55,60) 41.2696 -DE/DX = 0.0 ! + ! D227 D(58,54,55,61) 162.1961 -DE/DX = 0.0 ! + ! D228 D(59,54,55,53) 159.1983 -DE/DX = 0.0 ! + ! D229 D(59,54,55,60) -79.9542 -DE/DX = 0.0 ! + ! D230 D(59,54,55,61) 40.9722 -DE/DX = 0.0 ! + ! D231 D(52,67,68,70) -175.0709 -DE/DX = 0.0 ! + ! D232 D(52,67,68,71) 5.1792 -DE/DX = 0.0 ! + ! D233 D(69,67,68,70) 1.4146 -DE/DX = 0.0 ! + ! D234 D(69,67,68,71) -178.3353 -DE/DX = 0.0 ! + ! D235 D(52,67,69,72) 173.8147 -DE/DX = 0.0 ! + ! D236 D(52,67,69,73) -7.3716 -DE/DX = 0.0 ! + ! D237 D(68,67,69,72) -2.6948 -DE/DX = 0.0 ! + ! D238 D(68,67,69,73) 176.1189 -DE/DX = 0.0 ! + ! D239 D(67,68,70,74) 1.1604 -DE/DX = 0.0 ! + ! D240 D(67,68,70,135) -178.7751 -DE/DX = 0.0 ! + ! D241 D(71,68,70,74) -179.0822 -DE/DX = 0.0 ! + ! D242 D(71,68,70,135) 0.9824 -DE/DX = 0.0 ! + ! D243 D(67,69,72,74) 1.3312 -DE/DX = 0.0 ! + ! D244 D(67,69,72,75) -179.7958 -DE/DX = 0.0 ! + ! D245 D(73,69,72,74) -177.4982 -DE/DX = 0.0 ! + ! D246 D(73,69,72,75) 1.3748 -DE/DX = 0.0 ! + ! D247 D(68,70,74,72) -2.5034 -DE/DX = 0.0 ! + ! D248 D(68,70,74,131) 178.348 -DE/DX = 0.0 ! + ! D249 D(135,70,74,72) 177.4341 -DE/DX = 0.0 ! + ! D250 D(135,70,74,131) -1.7145 -DE/DX = 0.0 ! + ! D251 D(68,70,135,136) -179.7654 -DE/DX = 0.0 ! + ! D252 D(68,70,135,137) 0.2672 -DE/DX = 0.0 ! + ! D253 D(74,70,135,136) 0.299 -DE/DX = 0.0 ! + ! D254 D(74,70,135,137) -179.6685 -DE/DX = 0.0 ! + ! D255 D(69,72,74,70) 1.2853 -DE/DX = 0.0 ! + ! D256 D(69,72,74,131) -179.5975 -DE/DX = 0.0 ! + ! D257 D(75,72,74,70) -177.5939 -DE/DX = 0.0 ! + ! D258 D(75,72,74,131) 1.5234 -DE/DX = 0.0 ! + ! D259 D(70,74,131,132) 1.8617 -DE/DX = 0.0 ! + ! D260 D(70,74,131,133) -177.6437 -DE/DX = 0.0 ! + ! D261 D(72,74,131,132) -177.2499 -DE/DX = 0.0 ! + ! D262 D(72,74,131,133) 3.2447 -DE/DX = 0.0 ! + ! D263 D(78,76,77,79) 0.7636 -DE/DX = 0.0 ! + ! D264 D(78,76,77,96) 178.8608 -DE/DX = 0.0 ! + ! D265 D(113,76,77,79) 169.6981 -DE/DX = 0.0 ! + ! D266 D(113,76,77,96) -12.2047 -DE/DX = 0.0 ! + ! D267 D(77,76,78,80) -1.4846 -DE/DX = 0.0 ! + ! D268 D(77,76,78,82) 178.4298 -DE/DX = 0.0 ! + ! D269 D(113,76,78,80) -169.9378 -DE/DX = 0.0 ! + ! D270 D(113,76,78,82) 9.9766 -DE/DX = 0.0 ! + ! D271 D(77,76,113,21) 131.7469 -DE/DX = 0.0 ! + ! D272 D(77,76,113,24) -100.4479 -DE/DX = 0.0 ! + ! D273 D(77,76,113,114) 15.4372 -DE/DX = 0.0 ! + ! D274 D(78,76,113,21) -61.2739 -DE/DX = 0.0 ! + ! D275 D(78,76,113,24) 66.5312 -DE/DX = 0.0 ! + ! D276 D(78,76,113,114) -177.5837 -DE/DX = 0.0 ! + ! D277 D(76,77,79,80) 0.2257 -DE/DX = 0.0 ! + ! D278 D(76,77,79,86) -173.1491 -DE/DX = 0.0 ! + ! D279 D(96,77,79,80) -177.8475 -DE/DX = 0.0 ! + ! D280 D(96,77,79,86) 8.7777 -DE/DX = 0.0 ! + ! D281 D(76,77,96,97) -120.074 -DE/DX = 0.0 ! + ! D282 D(76,77,96,98) 67.5325 -DE/DX = 0.0 ! + ! D283 D(79,77,96,97) 57.662 -DE/DX = 0.0 ! + ! D284 D(79,77,96,98) -114.7315 -DE/DX = 0.0 ! + ! D285 D(76,78,80,79) 1.6006 -DE/DX = 0.0 ! + ! D286 D(76,78,80,81) 179.5095 -DE/DX = 0.0 ! + ! D287 D(82,78,80,79) -178.313 -DE/DX = 0.0 ! + ! D288 D(82,78,80,81) -0.4041 -DE/DX = 0.0 ! + ! D289 D(76,78,82,83) -172.5703 -DE/DX = 0.0 ! + ! D290 D(76,78,82,84) -53.7569 -DE/DX = 0.0 ! + ! D291 D(76,78,82,85) 69.0459 -DE/DX = 0.0 ! + ! D292 D(80,78,82,83) 7.3279 -DE/DX = 0.0 ! + ! D293 D(80,78,82,84) 126.1413 -DE/DX = 0.0 ! + ! D294 D(80,78,82,85) -111.0559 -DE/DX = 0.0 ! + ! D295 D(77,79,80,78) -1.149 -DE/DX = 0.0 ! + ! D296 D(77,79,80,81) -179.0598 -DE/DX = 0.0 ! + ! D297 D(86,79,80,78) 172.6606 -DE/DX = 0.0 ! + ! D298 D(86,79,80,81) -5.2502 -DE/DX = 0.0 ! + ! D299 D(77,79,86,87) 11.7059 -DE/DX = 0.0 ! + ! D300 D(77,79,86,95) -169.6061 -DE/DX = 0.0 ! + ! D301 D(80,79,86,87) -160.7053 -DE/DX = 0.0 ! + ! D302 D(80,79,86,95) 17.9827 -DE/DX = 0.0 ! + ! D303 D(79,86,87,88) 179.8234 -DE/DX = 0.0 ! + ! D304 D(95,86,87,88) 1.1125 -DE/DX = 0.0 ! + ! D305 D(86,87,88,89) -75.5502 -DE/DX = 0.0 ! + ! D306 D(86,87,88,90) 41.3642 -DE/DX = 0.0 ! + ! D307 D(86,87,88,91) 163.3154 -DE/DX = 0.0 ! + ! D308 D(87,88,91,92) 178.6128 -DE/DX = 0.0 ! + ! D309 D(87,88,91,93) -61.1308 -DE/DX = 0.0 ! + ! D310 D(87,88,91,94) 58.6498 -DE/DX = 0.0 ! + ! D311 D(89,88,91,92) 59.9965 -DE/DX = 0.0 ! + ! D312 D(89,88,91,93) -179.7471 -DE/DX = 0.0 ! + ! D313 D(89,88,91,94) -59.9665 -DE/DX = 0.0 ! + ! D314 D(90,88,91,92) -61.3779 -DE/DX = 0.0 ! + ! D315 D(90,88,91,93) 58.8785 -DE/DX = 0.0 ! + ! D316 D(90,88,91,94) 178.6591 -DE/DX = 0.0 ! + ! D317 D(77,96,97,99) -170.2571 -DE/DX = 0.0 ! + ! D318 D(77,96,97,100) 8.6208 -DE/DX = 0.0 ! + ! D319 D(98,96,97,99) 2.3826 -DE/DX = 0.0 ! + ! D320 D(98,96,97,100) -178.7395 -DE/DX = 0.0 ! + ! D321 D(77,96,98,101) 171.8871 -DE/DX = 0.0 ! + ! D322 D(77,96,98,102) -6.089 -DE/DX = 0.0 ! + ! D323 D(97,96,98,101) -0.4675 -DE/DX = 0.0 ! + ! D324 D(97,96,98,102) -178.4436 -DE/DX = 0.0 ! + ! D325 D(96,97,99,103) 176.5974 -DE/DX = 0.0 ! + ! D326 D(96,97,99,104) -2.671 -DE/DX = 0.0 ! + ! D327 D(100,97,99,103) -2.3 -DE/DX = 0.0 ! + ! D328 D(100,97,99,104) 178.4316 -DE/DX = 0.0 ! + ! D329 D(96,98,101,104) -1.1263 -DE/DX = 0.0 ! + ! D330 D(96,98,101,105) -179.7707 -DE/DX = 0.0 ! + ! D331 D(102,98,101,104) 176.8466 -DE/DX = 0.0 ! + ! D332 D(102,98,101,105) -1.7979 -DE/DX = 0.0 ! + ! D333 D(97,99,103,106) 179.5269 -DE/DX = 0.0 ! + ! D334 D(97,99,103,107) -0.0169 -DE/DX = 0.0 ! + ! D335 D(104,99,103,106) -1.2051 -DE/DX = 0.0 ! + ! D336 D(104,99,103,107) 179.2511 -DE/DX = 0.0 ! + ! D337 D(97,99,104,101) 1.0367 -DE/DX = 0.0 ! + ! D338 D(97,99,104,108) -179.1362 -DE/DX = 0.0 ! + ! D339 D(103,99,104,101) -178.2485 -DE/DX = 0.0 ! + ! D340 D(103,99,104,108) 1.5786 -DE/DX = 0.0 ! + ! D341 D(98,101,104,99) 0.8181 -DE/DX = 0.0 ! + ! D342 D(98,101,104,108) -179.0017 -DE/DX = 0.0 ! + ! D343 D(105,101,104,99) 179.4777 -DE/DX = 0.0 ! + ! D344 D(105,101,104,108) -0.342 -DE/DX = 0.0 ! + ! D345 D(99,103,106,109) 0.0115 -DE/DX = 0.0 ! + ! D346 D(99,103,106,110) -179.3183 -DE/DX = 0.0 ! + ! D347 D(107,103,106,109) 179.5429 -DE/DX = 0.0 ! + ! D348 D(107,103,106,110) 0.2131 -DE/DX = 0.0 ! + ! D349 D(99,104,108,109) -0.787 -DE/DX = 0.0 ! + ! D350 D(99,104,108,111) 179.4734 -DE/DX = 0.0 ! + ! D351 D(101,104,108,109) 179.0322 -DE/DX = 0.0 ! + ! D352 D(101,104,108,111) -0.7074 -DE/DX = 0.0 ! + ! D353 D(103,106,109,108) 0.8116 -DE/DX = 0.0 ! + ! D354 D(103,106,109,112) -179.5652 -DE/DX = 0.0 ! + ! D355 D(110,106,109,108) -179.8574 -DE/DX = 0.0 ! + ! D356 D(110,106,109,112) -0.2342 -DE/DX = 0.0 ! + ! D357 D(104,108,109,106) -0.4066 -DE/DX = 0.0 ! + ! D358 D(104,108,109,112) 179.9716 -DE/DX = 0.0 ! + ! D359 D(111,108,109,106) 179.3291 -DE/DX = 0.0 ! + ! D360 D(111,108,109,112) -0.2927 -DE/DX = 0.0 ! + ! D361 D(4,116,118,130) -71.8398 -DE/DX = -0.0004 ! + ! D362 D(117,116,118,130) 172.8303 -DE/DX = 0.0001 ! + ! D363 D(119,116,118,130) 55.9263 -DE/DX = 0.0003 ! + ! D364 D(4,116,119,12) 4.7632 -DE/DX = -0.0001 ! + ! D365 D(4,116,119,15) -154.5934 -DE/DX = 0.0005 ! + ! D366 D(4,116,119,120) 119.589 -DE/DX = -0.0001 ! + ! D367 D(4,116,119,121) -124.7966 -DE/DX = -0.0008 ! + ! D368 D(117,116,119,12) 121.9984 -DE/DX = 0.0001 ! + ! D369 D(117,116,119,15) -37.3581 -DE/DX = 0.0007 ! + ! D370 D(117,116,119,120) -123.1758 -DE/DX = 0.0002 ! + ! D371 D(117,116,119,121) -7.5613 -DE/DX = -0.0005 ! + ! D372 D(118,116,119,12) -123.4652 -DE/DX = 0.0 ! + ! D373 D(118,116,119,15) 77.1783 -DE/DX = 0.0006 ! + ! D374 D(118,116,119,120) -8.6394 -DE/DX = 0.0 ! + ! D375 D(118,116,119,121) 106.9751 -DE/DX = -0.0006 ! + ! D376 D(12,119,121,122) -42.2852 -DE/DX = -0.0005 ! + ! D377 D(12,119,121,126) 175.1691 -DE/DX = 0.0014 ! + ! D378 D(116,119,121,122) 84.845 -DE/DX = 0.0008 ! + ! D379 D(116,119,121,126) -57.7008 -DE/DX = 0.0027 ! + ! D380 D(120,119,121,122) -162.7426 -DE/DX = -0.0001 ! + ! D381 D(120,119,121,126) 54.7116 -DE/DX = 0.0018 ! + ! D382 D(15,121,122,123) 59.6854 -DE/DX = 0.0015 ! + ! D383 D(15,121,122,124) 177.3476 -DE/DX = 0.0015 ! + ! D384 D(15,121,122,125) -64.39 -DE/DX = 0.0015 ! + ! D385 D(119,121,122,123) 175.4664 -DE/DX = 0.0001 ! + ! D386 D(119,121,122,124) -66.8714 -DE/DX = 0.0001 ! + ! D387 D(119,121,122,125) 51.391 -DE/DX = 0.0001 ! + ! D388 D(126,121,122,123) -41.2552 -DE/DX = -0.0016 ! + ! D389 D(126,121,122,124) 76.407 -DE/DX = -0.0016 ! + ! D390 D(126,121,122,125) -165.3306 -DE/DX = -0.0016 ! + ! D391 D(119,121,126,127) 115.6355 -DE/DX = -0.0012 ! + ! D392 D(119,121,126,128) -125.054 -DE/DX = -0.0025 ! + ! D393 D(119,121,126,129) -8.6405 -DE/DX = -0.0011 ! + ! D394 D(122,121,126,127) -27.9675 -DE/DX = 0.0001 ! + ! D395 D(122,121,126,128) 91.343 -DE/DX = -0.0012 ! + ! D396 D(122,121,126,129) -152.2435 -DE/DX = 0.0002 ! + ! D397 D(74,131,132,134) 179.4813 -DE/DX = 0.0 ! + ! D398 D(74,131,132,136) -0.5638 -DE/DX = 0.0 ! + ! D399 D(133,131,132,134) -1.024 -DE/DX = 0.0 ! + ! D400 D(133,131,132,136) 178.9308 -DE/DX = 0.0 ! + ! D401 D(131,132,136,135) -0.897 -DE/DX = 0.0 ! + ! D402 D(131,132,136,138) 179.6478 -DE/DX = 0.0 ! + ! D403 D(134,132,136,135) 179.0581 -DE/DX = 0.0 ! + ! D404 D(134,132,136,138) -0.3971 -DE/DX = 0.0 ! + ! D405 D(70,135,136,132) 1.0157 -DE/DX = 0.0 ! + ! D406 D(70,135,136,138) -179.5314 -DE/DX = 0.0 ! + ! D407 D(137,135,136,132) -179.0174 -DE/DX = 0.0 ! + ! D408 D(137,135,136,138) 0.4355 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Fri Oct 8 03:45:26 2021, MaxMem= 4294967296 cpu: 41.0 elap: 3.2 + (Enter /n/sw/g16_nehalem/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.214936D+01 0.546314D+01 0.182231D+02 + x 0.144642D+01 0.367644D+01 0.122633D+02 + y 0.264829D+00 0.673127D+00 0.224531D+01 + z 0.156764D+01 0.398454D+01 0.132910D+02 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.847430D+03 0.125576D+03 0.139722D+03 + aniso 0.202012D+03 0.299351D+02 0.333073D+02 + xx 0.804426D+03 0.119204D+03 0.132632D+03 + yx -0.142149D+02 -0.210643D+01 -0.234372D+01 + yy 0.967877D+03 0.143425D+03 0.159581D+03 + zx 0.548738D+01 0.813145D+00 0.904746D+00 + zy -0.468375D+02 -0.694060D+01 -0.772246D+01 + zz 0.769988D+03 0.114100D+03 0.126954D+03 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 2.53260313 -10.33938349 6.82188574 + 6 1.52677511 -8.46532029 8.37168724 + 6 0.62761473 -6.22808144 7.29418515 + 6 0.69458003 -5.85092958 4.67466473 + 6 1.75640401 -7.73599416 3.15619764 + 6 2.67843471 -9.96462085 4.20958832 + 1 3.23645405 -12.08121530 7.66009921 + 1 1.44452138 -8.68300721 10.41434787 + 1 1.84738977 -7.42019819 1.13157343 + 1 3.49719955 -11.41137664 2.99832294 + 8 -0.29449473 -4.38867887 8.86986478 + 6 0.28326539 -1.88843832 7.97786070 + 1 2.34015642 -1.72235863 7.78665082 + 1 -0.36296197 -0.59258812 9.45063559 + 17 -3.63291618 3.16288050 6.93430339 + 6 1.05502885 6.01385158 1.07339121 + 7 2.07380365 5.03199960 3.20992402 + 1 0.88834556 4.15999047 4.44176176 + 7 -1.47310676 5.62327485 0.85421336 + 1 -2.27473762 4.72042740 2.35148949 + 6 -3.24553520 7.25731095 -0.49993252 + 6 -4.84334748 8.65429404 1.49253821 + 1 -2.11616328 8.62314081 -1.55133741 + 6 -7.22631195 7.20300461 -3.29984299 + 6 -7.02666051 10.17165363 0.37622870 + 1 -5.61861094 7.25253327 2.82161700 + 1 -3.56858350 9.86328536 2.59510305 + 6 -8.73772043 8.44616046 -1.18165101 + 1 -8.40789183 5.90561874 -4.40388459 + 1 -6.59198872 8.66892573 -4.61967147 + 1 -8.08973599 11.08661278 1.90464510 + 1 -6.28720382 11.69561252 -0.83199004 + 1 -10.32530057 9.50851875 -1.99044494 + 1 -9.56250394 6.98779881 0.05340671 + 6 4.76216772 4.78886577 3.68714140 + 1 5.67029674 6.19646021 2.48896419 + 6 5.57149197 2.12230021 2.88842168 + 6 5.43451761 5.45235928 6.48010664 + 6 8.31088784 5.24842437 6.81489382 + 1 8.99375420 3.32103022 6.46865612 + 1 9.31295454 6.53571127 5.53438640 + 1 8.83216794 5.75949335 8.75563707 + 6 4.12674673 3.69559246 8.38141677 + 1 2.05965483 3.77201706 8.22960135 + 1 4.72024699 1.73127845 8.13029030 + 1 4.61159367 4.28063954 10.31184744 + 6 4.60442601 8.19519356 6.95240084 + 1 5.50991521 9.49276875 5.61093683 + 1 2.55313311 8.40666187 6.75611476 + 1 5.13108517 8.77680548 8.87250558 + 8 4.27575101 0.28765029 3.57238054 + 6 8.48942311 -0.72433612 0.62766917 + 6 9.16538344 3.89472100 0.31445702 + 6 10.94095216 -0.09443661 -0.85866215 + 6 10.56142734 2.58805233 -1.84644506 + 1 10.49591621 4.64315611 1.71874213 + 1 7.94352941 5.42929075 -0.33802107 + 1 12.54901383 -0.14477655 0.45335574 + 1 11.28703060 -1.48984968 -2.34475961 + 1 12.34350285 3.53959075 -2.29615789 + 1 9.39926202 2.58755548 -3.56084415 + 7 7.64223285 1.84345217 1.44457330 + 6 9.10710170 -2.39053332 2.91509426 + 1 7.39948866 -3.02117366 3.88726443 + 1 10.19910311 -4.04452891 2.31468286 + 1 10.27867221 -1.31276537 4.24115940 + 6 6.52106436 -1.88874656 -1.14548894 + 6 6.23605567 -4.47245852 -1.32309143 + 6 5.04273637 -0.31818448 -2.75425762 + 6 4.56034201 -5.58514847 -3.09511306 + 1 7.29327691 -5.73151335 -0.09232096 + 6 3.43889705 -1.33285118 -4.52527654 + 1 5.14264057 1.72465653 -2.57068081 + 6 3.16576145 -3.99000959 -4.77084411 + 1 2.33294205 -0.09015606 -5.73772801 + 7 -3.54491160 4.63963565 -4.48945601 + 6 -3.77657084 2.14286213 -5.22674984 + 6 -2.23813445 5.99029078 -6.35797197 + 6 -2.58175344 1.89162206 -7.56485045 + 6 -1.60308807 4.30943675 -8.23048868 + 1 -0.59182677 4.75885426 -9.95302802 + 6 -1.65775174 8.75181638 -6.30429693 + 1 -0.84820344 9.27146621 -8.13683561 + 1 -3.33435461 9.93250824 -6.00955316 + 1 -0.26451058 9.21684788 -4.84363724 + 6 -2.52292886 -0.29752498 -9.25500523 + 8 -4.19581715 -2.10591235 -8.58914813 + 6 -4.33200625 -4.36521909 -10.11059129 + 1 -5.33687695 -3.90897383 -11.86719430 + 1 -2.41823857 -4.96322174 -10.62467236 + 6 -5.70725105 -6.32942825 -8.55705096 + 1 -5.90529106 -8.08117271 -9.64835002 + 1 -4.67024071 -6.74301134 -6.81319725 + 1 -7.59791918 -5.66130377 -8.03365729 + 8 -1.15387780 -0.47877755 -11.10420806 + 6 -4.99342993 0.11554757 -3.75062938 + 6 -3.56093803 -1.95670397 -3.06836973 + 6 -7.63912061 0.08478351 -3.27182454 + 6 -4.67649010 -4.13426483 -1.99604606 + 1 -1.53659418 -1.95528725 -3.38135003 + 6 -8.76947215 -1.97632157 -2.16442718 + 1 -8.78951733 1.68830703 -3.84639622 + 6 -3.22349639 -6.31632756 -1.41864779 + 6 -7.33589856 -4.15026563 -1.50828287 + 1 -10.79778910 -1.97751311 -1.81509411 + 6 -4.34441269 -8.40775140 -0.35896823 + 1 -1.21239462 -6.28299659 -1.82119773 + 6 -8.43313377 -6.33386912 -0.39809971 + 6 -6.96979216 -8.41054312 0.17044623 + 1 -3.20949790 -10.06159096 0.09510760 + 1 -10.45469151 -6.34462647 -0.00970082 + 1 -7.83216599 -10.07308466 1.02189700 + 6 -4.92174835 5.71646999 -2.32679104 + 1 -5.61577308 4.09016945 -1.25148484 + 16 2.80268864 7.57140255 -1.12149827 + 6 -0.56022555 -3.57255411 3.47924427 + 1 -2.43290314 -4.20160269 2.85211172 + 8 0.65078402 -2.75218105 1.25699094 + 6 -0.92141565 -1.29705505 5.43719535 + 1 0.16240967 0.24087673 4.59946623 + 6 -3.66942286 -0.53936994 5.50588696 + 6 -5.39334475 -1.99673967 7.22421640 + 1 -7.29620120 -1.18659114 7.22988435 + 1 -5.51837323 -3.92880081 6.46259633 + 1 -4.67764982 -2.12974512 9.15614756 + 6 -4.84764543 0.26294688 3.02483903 + 1 -6.35161685 -1.01194734 2.40722794 + 1 -5.54846306 2.11822044 3.61952053 + 1 -3.44994245 0.45951869 1.51865839 + 1 2.25714215 -1.96432086 1.73675941 + 6 1.54176450 -5.11086488 -6.58579370 + 6 1.24789877 -7.69210380 -6.69474679 + 1 0.54699859 -3.88775273 -7.89784042 + 1 -0.01495534 -8.53060303 -8.08415718 + 6 4.22036960 -8.24431395 -3.25683934 + 6 2.58717592 -9.27333973 -5.00208734 + 1 5.27465863 -9.46077032 -1.97358639 + 1 2.33257082 -11.31225281 -5.09740173 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.214936D+01 0.546314D+01 0.182231D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.214936D+01 0.546314D+01 0.182231D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.847430D+03 0.125576D+03 0.139722D+03 + aniso 0.202012D+03 0.299351D+02 0.333073D+02 + xx 0.781738D+03 0.115842D+03 0.128891D+03 + yx 0.958752D+01 0.142072D+01 0.158077D+01 + yy 0.977353D+03 0.144829D+03 0.161144D+03 + zx 0.210936D+02 0.312575D+01 0.347786D+01 + zy -0.201377D+02 -0.298410D+01 -0.332026D+01 + zz 0.783199D+03 0.116058D+03 0.129132D+03 + + ---------------------------------------------------------------------- + 1\1\GINC-HOLY7C0912\Freq\RB3LYP\Gen\C58H69Cl1N4O5S1\CWAGEN\08-Oct-2021 + \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq + \\title\\0,1\C,3.6809245318,-5.0427973335,2.4051952342\C,3.7924006771, + -3.9332225994,3.2393457164\C,3.0007128126,-2.8071605604,2.9978087242\C + ,2.0844581042,-2.7818274734,1.9383524245\C,2.0062917194,-3.8965504808, + 1.0970721114\C,2.7981078862,-5.0202475343,1.3205972486\H,4.2985412496, + -5.9196491319,2.5916283075\H,4.4932111308,-3.9121353305,4.0712068707\H + ,1.3128257446,-3.8652219901,0.2626657998\H,2.7232796668,-5.8788667765, + 0.6558610952\O,3.1549844356,-1.7162032627,3.81439376\C,2.9995682709,-0 + .4775665086,3.1013538365\H,3.7306860126,-0.455107419,2.284243464\H,3.2 + 387452378,0.3145710489,3.8154176231\Cl,0.9701176948,2.2033315811,3.763 + 8334909\C,0.6417579553,3.1976742033,-0.3535375955\N,1.8254487779,2.796 + 1176853,0.1722892554\H,1.8232044893,2.4491162397,1.1267355966\N,-0.413 + 876331,3.0426580069,0.4876346201\H,-0.170889136,2.6870492525,1.4098536 + 501\C,-1.6298751023,3.85644026,0.4896361016\C,-1.5798842615,4.75965385 + 34,1.7365560483\H,-1.597813173,4.4756538447,-0.4073959511\C,-4.1804738 + 142,3.7463982982,0.8301377593\C,-2.8687182671,5.5381678519,1.984280114 + 8\H,-1.3738364675,4.1307135386,2.6169984038\H,-0.7199985744,5.43335322 + 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REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. + Job cpu time: 5 days 1 hours 2 minutes 26.5 seconds. + Elapsed time: 0 days 7 hours 35 minutes 52.1 seconds. + File lengths (MBytes): RWF= 24201 Int= 0 D2E= 0 Chk= 183 Scr= 1 + Normal termination of Gaussian 16 at Fri Oct 8 03:45:28 2021. diff --git a/test/test_gaussian.py b/test/test_gaussian.py index 4ecd6b1..89d390b 100644 --- a/test/test_gaussian.py +++ b/test/test_gaussian.py @@ -176,9 +176,9 @@ def test_post_hf(self): self.assertTrue(-76.20098 - emp4 < 0.0001) def test_pathological(self): -# path = "test/static/sugar_failed.out" -# file = cctk.GaussianFile.read_file(path) -# self.assertTrue(isinstance(file, cctk.GaussianFile)) + path = "test/static/cation_cl.out" + file = cctk.GaussianFile.read_file(path) + self.assertTrue(isinstance(file, cctk.GaussianFile)) pass if __name__ == '__main__':