Gaussian 16 GINC-SGE57 SINDYJUL Title Card Required ES64L-G16RevC.01 15-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_prod_Iso_184_C47/Opt_prod_Iso_184_C47.log chk=Opt_prod_Iso_184 nproc=24 mem=50gb #p m062x 6-311g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=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=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 3 4 7 9 9 9 2 4 5 7 4 6 7 8 9 10 11 12 1.5439 1.3257 1.0827 1.3438 1.4899 1.0937 1.4146 1.0817 1.4797 1.0929 1.0929 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 4 1 4 4 6 1 1 3 2 2 3 7 7 7 10 10 11 1 1 1 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 4 5 5 7 6 7 7 3 8 8 3 9 9 10 11 12 11 12 12 106.7725 120.9909 132.1867 115.4788 113.9718 119.6284 119.7142 92.3507 135.2477 129.4282 86.1665 141.7203 131.9762 113.2152 107.1443 110.9679 107.3659 109.0797 108.9115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 5 2 2 5 5 1 1 6 6 7 7 4 4 6 6 2 2 2 3 3 3 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 7 7 7 7 7 7 2 2 4 4 4 4 7 7 4 4 4 4 7 7 7 7 9 9 9 9 9 9 7 7 3 8 3 8 3 9 1 8 1 8 2 9 2 9 10 11 12 10 11 12 -7.9384 169.788 -17.133 -177.9124 165.4977 4.7183 28.5427 -155.801 -106.8505 55.688 44.4252 -153.0363 -46.2373 137.3813 103.3897 -72.9918 -113.1774 128.6462 9.8661 60.9884 -57.188 -175.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 199.1863087491 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 126 RedAO= T EigKep= 7.50D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 18 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00540 0.01061 0.01439 0.01989 0.03426 0.04344 0.07343 0.07460 0.09607 0.12295 0.14032 0.14999 0.15705 0.16036 0.16056 0.17009 0.20889 0.28494 0.32869 0.34440 0.34531 0.34561 0.34975 0.35329 0.35678 0.36006 0.37076 0.47649 0.55549 -1.91766718e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.69831 2.57365 2.03510 2.58981 2.75826 2.05812 2.66200 2.04519 2.81878 2.06317 2.06404 2.05967 1.70970 2.24176 2.32045 2.10264 2.11313 2.00380 2.08003 1.84940 2.25572 2.16222 1.58899 2.33930 2.23692 1.93783 1.93237 1.93080 1.87782 1.89843 1.88484 -0.54969 2.73753 0.20986 -2.74396 -3.08765 0.24172 0.57194 -3.07037 -2.59665 0.36989 0.10696 3.07350 -0.36850 -3.05564 2.34400 -0.34314 -2.31940 1.87910 -0.20981 0.16553 -1.91915 2.27512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00005 -0.00003 0.00000 0.00003 -0.00006 -0.00004 0.00008 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00015 -0.00002 -0.00018 0.00012 -0.00003 0.00001 -0.00016 0.00014 0.00030 0.00005 0.00020 -0.00005 0.00010 -0.00013 0.00003 0.00034 0.00036 0.00037 0.00012 0.00014 0.00015 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00008 -0.00004 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00006 -0.00006 -0.00006 0.00002 0.00007 -0.00006 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00014 -0.00003 -0.00020 0.00010 -0.00008 0.00003 -0.00015 0.00015 0.00031 0.00006 0.00022 -0.00006 0.00007 -0.00014 0.00000 0.00038 0.00037 0.00034 0.00015 0.00014 0.00012 2.69834 2.57364 2.03510 2.58979 2.75826 2.05813 2.66204 2.04518 2.81878 2.06318 2.06403 2.05968 1.70973 2.24174 2.32045 2.10265 2.11310 2.00386 2.07996 1.84934 2.25573 2.16229 1.58894 2.33932 2.23687 1.93783 1.93237 1.93078 1.87783 1.89842 1.88487 -0.54971 2.73738 0.20983 -2.74416 -3.08755 0.24165 0.57196 -3.07052 -2.59650 0.37020 0.10702 3.07372 -0.36856 -3.05556 2.34386 -0.34314 -2.31902 1.87947 -0.20947 0.16568 -1.91901 2.27524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000297 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.247192e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 3 4 7 9 9 9 2 4 5 7 4 6 7 8 9 10 11 12 1.4279 1.3619 1.0769 1.3705 1.4596 1.0891 1.4087 1.0823 1.4916 1.0918 1.0922 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 4 1 4 4 6 1 1 3 2 2 3 7 7 7 10 10 11 1 1 1 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 4 5 5 7 6 7 7 3 8 8 3 9 9 10 11 12 11 12 12 97.9585 128.4435 132.9519 120.4727 121.0732 114.8093 119.1768 105.9625 129.243 123.8862 91.0426 134.0321 128.1659 111.0296 110.7167 110.6265 107.591 108.7723 107.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 4 5 2 2 5 5 1 1 6 6 7 7 4 4 6 6 2 2 2 3 3 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 7 7 7 7 7 2 2 4 4 4 4 7 7 4 4 4 4 7 7 7 7 9 9 9 9 9 7 7 3 8 3 8 3 9 1 8 1 8 2 9 2 9 10 11 12 10 11 -31.495 156.8487 12.024 -157.2171 -176.9091 13.8498 32.7695 -175.9192 -148.7773 21.1932 6.1281 176.0986 -21.1136 -175.0751 134.3012 -19.6603 -132.8916 107.6645 -12.0213 9.4844 -109.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.543892 0.000000 2.034536 1.884872 0.000000 1.325664 2.306993 1.489941 0.000000 1.082653 2.297184 3.104892 2.203901 0.000000 2.734122 2.602923 1.093707 2.177214 3.702801 0.000000 2.444220 1.343762 1.414648 2.511011 3.424645 2.175144 0.000000 2.228068 3.385809 2.331805 1.081734 2.821946 2.761668 3.509283 0.000000 3.893423 2.667723 2.643974 3.853466 4.842123 3.190978 1.479665 4.755944 0.000000 4.573186 3.339610 3.041457 4.446577 5.549813 3.226025 2.158391 5.295682 1.092875 0.000000 4.268297 3.321139 2.925349 3.968937 5.250225 3.574629 2.082581 4.716647 1.092872 1.761170 0.000000 4.318657 2.934534 3.493456 4.548813 5.125230 4.104010 2.128491 5.520151 1.089592 1.777663 1.775799 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 10.7749848 3.0140174 2.5369010 -10.58474 -10.56740 -10.56487 -10.55469 -10.55244 -10.54242 -1.01343 -0.87058 -0.79114 -0.74032 -0.62373 -0.59141 -0.55596 -0.51024 -0.50266 -0.47395 -0.45919 -0.41414 -0.38778 -0.28459 -0.25105 -0.01251 0.01605 0.08822 0.09658 0.11058 0.12598 0.13707 0.15295 0.15591 0.22629 0.25571 0.27264 0.31182 0.33808 0.34748 0.36262 0.38086 0.41150 0.43951 0.46034 0.46992 0.48121 0.50276 0.50807 0.51777 0.52772 0.56714 0.57734 0.59291 0.62270 0.63686 0.64494 0.65795 0.66733 0.68862 0.70392 0.73496 0.75283 0.79848 0.83766 0.85070 0.89562 0.93579 0.97214 1.02659 1.16500 1.20919 1.26047 1.29172 1.33415 1.41008 1.42793 1.51088 1.53873 1.56293 1.58004 1.60374 1.67124 1.69425 1.74881 1.75562 1.78492 1.86199 1.87599 1.92100 1.93686 1.99084 2.04300 2.06821 2.09199 2.17801 2.25270 2.28039 2.34718 2.38610 2.43489 2.45622 2.53337 2.56790 2.59790 2.72129 2.75728 2.80367 2.86469 2.99550 3.03311 3.08808 3.14666 3.18867 3.20298 3.22074 3.26067 3.34131 3.44273 3.57068 3.64914 3.76768 4.10120 4.25539 23.32927 23.59791 23.73748 23.87220 24.29598 24.31830 1-A. 0.2132 -1.8379 -0.1608 1.8572 -31.1330 -37.3161 -37.2977 0.0079 -0.1060 -1.8458 4.1159 -2.0671 -2.0488 0.0079 -0.1060 -1.8458 0.0396 -7.3421 0.5700 4.5511 -0.3777 -2.8884 -2.2267 -4.3230 -2.4051 1.3113 -487.3533 -167.2629 -68.1425 -0.1367 -7.7246 -2.2214 -6.5308 1.9268 -4.1140 -97.6585 -97.7463 -38.1766 0.9878 -0.4147 0.6100 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.427883 0.000000 2.253583 1.983128 0.000000 1.361917 2.105271 1.459609 0.000000 1.076927 2.260700 3.321948 2.239049 0.000000 3.227371 2.908850 1.089112 2.226565 4.274531 0.000000 2.429363 1.370470 1.408670 2.416670 3.425862 2.160180 0.000000 2.211561 3.150349 2.250166 1.082266 2.787718 2.646874 3.432010 0.000000 3.886238 2.635318 2.608865 3.858403 4.834278 2.892509 1.491634 4.814671 0.000000 4.509116 3.379184 2.760909 4.176964 5.532017 2.613318 2.141440 4.985359 1.091783 0.000000 4.414713 3.261524 3.255298 4.444983 5.300777 3.627452 2.137903 5.414852 1.092240 1.762319 0.000000 4.238720 2.836144 3.357243 4.452133 5.077589 3.650735 2.135031 5.438447 1.089931 1.773647 1.765342 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 10.8599847 3.1149384 2.4899581 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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= 126 RedAO= T EigKep= 8.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 8.38844622e-02 -7.23081474e-01 -6.32778559e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 1 6 1 6 1 1 1 -0.001207002 -0.006923836 -0.017362488 -0.009042217 0.008910434 0.010568892 0.008573363 0.015948147 -0.003335192 -0.006034706 -0.015385882 0.017897273 0.001248975 0.000572877 -0.005055836 0.003130046 0.002741033 -0.000149979 -0.000038719 0.005136248 -0.009216076 -0.000586220 -0.001336001 0.001818652 0.003068952 -0.007171377 0.003285431 -0.000478230 -0.000394007 0.000613273 0.001117847 -0.000971934 -0.000054769 0.000247912 -0.001125703 0.000990820 0.017897273 0.007060418 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -232.016128701842 -232.016129335285 -0.000000633443 -232.016129370398 -0.000000035113 -232.016129373673 -0.000000003275 -232.016129375636 -0.000000001963 -232.016129375903 -0.000000000267 -232.016129375977 -0.000000000074 -232.016129376007 -0.000000000030 -232.016129376014 -0.000000000008 -232.016129376015 -0.000000000001 -232.016129376 10 2.311394414473e+02 -9.369160662438e+02 2.741598961014e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT1759.300S 2024-04-15T23:00:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.224179 -0.087554 -0.255305 -0.192147 0.228319 0.250183 0.050805 0.225892 -0.734117 0.243746 0.248955 0.245402 0.00000 -10.59014 -10.56881 -10.55988 -10.54952 -10.54597 -10.54247 -1.00894 -0.86440 -0.77799 -0.76215 -0.62503 -0.59112 -0.55315 -0.50103 -0.48889 -0.48285 -0.45056 -0.42113 -0.41623 -0.27515 -0.27088 -0.05005 0.06239 0.08740 0.09566 0.11063 0.12875 0.14019 0.15789 0.16267 0.23598 0.25958 0.28453 0.32130 0.33203 0.34834 0.35332 0.41441 0.43161 0.44355 0.46337 0.48136 0.48741 0.49332 0.50140 0.52546 0.55675 0.57270 0.59347 0.61415 0.62272 0.63910 0.64140 0.65926 0.67719 0.70579 0.71792 0.74373 0.77597 0.80574 0.81195 0.85360 0.88565 0.90615 0.99670 1.03213 1.11143 1.15617 1.20219 1.26901 1.32465 1.47056 1.49119 1.49846 1.52286 1.55939 1.58411 1.60514 1.65053 1.70784 1.73963 1.76340 1.79419 1.84397 1.91083 1.93714 1.94899 1.97513 2.05769 2.09775 2.14481 2.19257 2.26421 2.30307 2.34129 2.37670 2.42175 2.44703 2.51073 2.58815 2.61235 2.72427 2.77869 2.78997 2.90103 3.01311 3.03067 3.12392 3.14266 3.20442 3.20993 3.26257 3.27325 3.35317 3.41799 3.58265 3.70187 3.76334 4.17141 4.35283 23.31302 23.68707 23.82273 23.89974 24.20500 24.23124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.252295 0.004846 -0.231121 -0.233216 0.235434 0.234811 0.009449 0.225519 -0.731488 0.235995 0.251121 0.250946 0.00000 -1.30634784e-01 -2.80497016e-01 5.91323532e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3320 -0.7130 0.0015 0.7865 -31.5744 -34.0878 -39.6056 0.4294 -0.0599 -2.3417 3.5148 1.0015 -4.5163 0.4294 -0.0599 -2.3417 1.9176 -4.2936 -1.0624 2.8768 1.2400 -0.5240 -4.1092 -1.2263 -0.0040 -0.6456 -483.9779 -162.2498 -56.9969 2.0829 -0.4853 3.1004 -8.6595 1.8195 -3.6879 -99.8502 -97.4395 -40.9261 -2.5746 -2.6042 -1.1548 (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)|(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)|(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) 0 1-A -232.0161294 5.132E-9 5.233E-6 2.550155,-2.9144202,0.3642652,-0.1496265,0.5088602,2.1488469 C01 [X(C6H6)] 0.1200602 0.2003301 0.2029723 0.000002188 -0.000003339 -0.000006244 -0.000001768 -0.000001588 0.000002622 0.000000508 -0.000005853 -0.000008471 -0.000003650 0.000004037 0.000018045 -0.000002465 -0.000000151 0.000000477 -0.000001205 -0.000001256 0.000002393 0.000012168 0.000002132 -0.000002218 -0.000004931 -0.000003575 -0.000008898 0.000001007 0.000008070 -0.000007659 -0.000000576 0.000000654 0.000003630 -0.000001960 0.000001928 0.000003066 0.000000683 -0.000001060 0.000003259 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE57 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_prod_Iso_184_C47.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 3 4 7 9 9 9 2 4 5 7 4 6 7 8 9 10 11 12 1.4279 1.3619 1.0769 1.3705 1.4596 1.0891 1.4087 1.0823 1.4916 1.0918 1.0922 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 4 1 4 4 6 1 1 3 2 2 3 7 7 7 10 10 11 1 1 1 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 4 5 5 7 6 7 7 3 8 8 3 9 9 10 11 12 11 12 12 97.9585 128.4435 132.9519 120.4727 121.0732 114.8093 119.1768 105.9625 129.243 123.8862 91.0426 134.0321 128.1659 111.0296 110.7167 110.6265 107.591 108.7723 107.9936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 5 2 2 5 5 1 1 6 6 7 7 4 4 6 6 2 2 2 3 3 3 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 7 7 7 7 7 7 2 2 4 4 4 4 7 7 4 4 4 4 7 7 7 7 9 9 9 9 9 9 7 7 3 8 3 8 3 9 1 8 1 8 2 9 2 9 10 11 12 10 11 12 -31.495 156.8487 12.024 -157.2171 -176.9091 13.8498 32.7695 -175.9192 -148.7773 21.1932 6.1281 176.0986 -21.1136 -175.0751 134.3012 -19.6603 -132.8916 107.6645 -12.0213 9.4844 -109.9595 130.3548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00052 0.00551 0.01033 0.01174 0.01909 0.03599 0.04832 0.05786 0.05886 0.07948 0.08842 0.09817 0.10283 0.10772 0.12530 0.15384 0.15891 0.18111 0.26219 0.30971 0.32982 0.34203 0.34612 0.34793 0.35533 0.35986 0.36928 0.38464 0.43533 0.52333 Angle between quadratic step and forces= 69.78 degrees. 1 2 0.00009809 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.69831 2.57365 2.03510 2.58981 2.75826 2.05812 2.66200 2.04519 2.81878 2.06317 2.06404 2.05967 1.70970 2.24176 2.32045 2.10264 2.11313 2.00380 2.08003 1.84940 2.25572 2.16222 1.58899 2.33930 2.23692 1.93783 1.93237 1.93080 1.87782 1.89843 1.88484 -0.54969 2.73753 0.20986 -2.74396 -3.08765 0.24172 0.57194 -3.07037 -2.59665 0.36989 0.10696 3.07350 -0.36850 -3.05564 2.34400 -0.34314 -2.31940 1.87910 -0.20981 0.16553 -1.91915 2.27512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00006 -0.00007 -0.00006 -0.00002 0.00012 -0.00006 0.00004 -0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00012 -0.00002 -0.00025 0.00008 -0.00015 0.00003 -0.00015 0.00016 0.00036 0.00006 0.00025 -0.00006 0.00007 -0.00015 -0.00002 0.00031 0.00030 0.00026 0.00008 0.00007 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00006 -0.00007 -0.00006 -0.00002 0.00012 -0.00006 0.00004 -0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00012 -0.00002 -0.00025 0.00008 -0.00015 0.00003 -0.00015 0.00016 0.00036 0.00006 0.00025 -0.00006 0.00007 -0.00015 -0.00002 0.00031 0.00030 0.00026 0.00008 0.00007 0.00003 2.69834 2.57365 2.03510 2.58979 2.75825 2.05813 2.66205 2.04518 2.81878 2.06318 2.06402 2.05968 1.70973 2.24177 2.32042 2.10265 2.11310 2.00387 2.07995 1.84933 2.25570 2.16234 1.58893 2.33934 2.23686 1.93782 1.93238 1.93079 1.87783 1.89841 1.88488 -0.54972 2.73740 0.20984 -2.74421 -3.08757 0.24158 0.57197 -3.07052 -2.59649 0.37025 0.10701 3.07375 -0.36856 -3.05557 2.34385 -0.34316 -2.31908 1.87940 -0.20955 0.16562 -1.91908 2.27515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000268 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.964072e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 3 3 3 4 7 9 9 9 2 4 5 7 4 6 7 8 9 10 11 12 1.4279 1.3619 1.0769 1.3705 1.4596 1.0891 1.4087 1.0823 1.4916 1.0918 1.0922 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 4 1 4 4 6 1 1 3 2 2 3 7 7 7 10 10 11 1 1 1 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 4 5 5 7 6 7 7 3 8 8 3 9 9 10 11 12 11 12 12 97.9585 128.4435 132.9519 120.4727 121.0732 114.8093 119.1768 105.9625 129.243 123.8862 91.0426 134.0321 128.1659 111.0296 110.7167 110.6265 107.591 108.7723 107.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 4 5 2 2 5 5 1 1 6 6 7 7 4 4 6 6 2 2 2 3 3 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 7 7 7 7 7 2 2 4 4 4 4 7 7 4 4 4 4 7 7 7 7 9 9 9 9 9 7 7 3 8 3 8 3 9 1 8 1 8 2 9 2 9 10 11 12 10 11 -31.495 156.8487 12.024 -157.2171 -176.9091 13.8498 32.7695 -175.9192 -148.7773 21.1932 6.1281 176.0986 -21.1136 -175.0751 134.3012 -19.6603 -132.8916 107.6645 -12.0213 9.4844 -109.9595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 199.6005993190 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.427883 0.000000 2.253583 1.983128 0.000000 1.361917 2.105271 1.459609 0.000000 1.076927 2.260700 3.321948 2.239049 0.000000 3.227371 2.908850 1.089112 2.226565 4.274531 0.000000 2.429363 1.370470 1.408670 2.416670 3.425862 2.160180 0.000000 2.211561 3.150349 2.250166 1.082266 2.787718 2.646874 3.432010 0.000000 3.886238 2.635318 2.608865 3.858403 4.834278 2.892509 1.491634 4.814671 0.000000 4.509116 3.379184 2.760909 4.176964 5.532017 2.613318 2.141440 4.985359 1.091783 0.000000 4.414713 3.261524 3.255298 4.444983 5.300777 3.627452 2.137903 5.414852 1.092240 1.762319 0.000000 4.238720 2.836144 3.357243 4.452133 5.077589 3.650735 2.135031 5.438447 1.089931 1.773647 1.765342 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,1,3,2,7/CRV:2.3,3.3,4.3,5.2,6.3/rA:12C3C2C3C3HHC3HCHHH/rB:s1;;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 10.8599847 3.1149384 2.4899581 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= 126 RedAO= T EigKep= 8.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.016129376014 -232.016129376 1 2.311394417068e+02 -9.369160660797e+02 2.741598956779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834603 LenY= 6678816738 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3570 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993457. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 6.70D+01 3.86D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 1.25D+01 5.68D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 2.63D-01 1.58D-01. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.94D-03 8.19D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 7.85D-06 4.36D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 3.18D-08 2.37D-05. 22 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.14D-10 1.58D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 3.89D-13 8.27D-08. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.37D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.187 -1.721 69.010 -0.353 2.199 36.307 92.293 -4.413 109.648 0.275 6.121 48.481 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT519S 2024-04-15T23:01:21.000 -10.59014 -10.56881 -10.55988 -10.54952 -10.54597 -10.54247 -1.00894 -0.86440 -0.77799 -0.76215 -0.62503 -0.59112 -0.55315 -0.50103 -0.48889 -0.48285 -0.45056 -0.42113 -0.41623 -0.27515 -0.27088 -0.05005 0.06239 0.08740 0.09566 0.11063 0.12875 0.14019 0.15789 0.16267 0.23598 0.25958 0.28453 0.32130 0.33203 0.34834 0.35332 0.41441 0.43161 0.44355 0.46337 0.48136 0.48741 0.49332 0.50140 0.52546 0.55675 0.57270 0.59347 0.61415 0.62272 0.63910 0.64140 0.65926 0.67719 0.70579 0.71792 0.74373 0.77597 0.80574 0.81195 0.85360 0.88565 0.90615 0.99670 1.03213 1.11143 1.15617 1.20219 1.26901 1.32465 1.47056 1.49119 1.49846 1.52286 1.55939 1.58411 1.60514 1.65053 1.70784 1.73963 1.76340 1.79419 1.84397 1.91083 1.93714 1.94899 1.97513 2.05769 2.09775 2.14481 2.19257 2.26421 2.30307 2.34129 2.37670 2.42175 2.44703 2.51073 2.58815 2.61235 2.72427 2.77869 2.78997 2.90103 3.01311 3.03067 3.12392 3.14266 3.20442 3.20993 3.26257 3.27325 3.35317 3.41799 3.58265 3.70187 3.76334 4.17141 4.35283 23.31302 23.68707 23.82273 23.89974 24.20500 24.23124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.252295 0.004847 -0.231122 -0.233216 0.235434 0.234811 0.009449 0.225519 -0.731488 0.235995 0.251121 0.250946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 C C C C C C -0.016861 0.004847 0.003689 -0.007697 0.009449 0.006573 0.00000 -1.30634838e-01 -2.80496768e-01 5.91389762e-04 7.91870488e+01 -1.72075808e+00 6.90103141e+01 -3.52807495e-01 2.19903171e+00 3.63068325e+01 -7.3130 0.0003 0.0007 0.0007 6.8856 11.2266 89.3107 226.1432 299.8465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 89.2663 226.1425 299.8449 350.1299 469.3202 601.5737 631.5723 719.2376 789.8758 860.8347 929.2642 965.2337 1047.9995 1070.1337 1109.3727 1149.4119 1240.8265 1295.5687 1369.6324 1429.2364 1502.1864 1509.3372 1521.1012 1627.5682 3075.7230 3135.4175 3164.0551 3168.4986 3238.2724 3305.4384 1.0715 3.4537 2.2891 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