Gaussian 16 GINC-SGE70 SINDYJUL Title Card Required ES64L-G16RevC.01 7-Jun-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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.3132,.8661,.2449;-1.9455,1.4794,-1.287;.6143,.8084,1.1873;1.6636,.8413,.9246;.343,.7378,2.2322;-2.1531,2.5311,-1.4381;-2.8916,.3406,-.8815;-1.7302,.7728,-.0386;-.6127,.7797,-1.1921;-2.8356,-.5934,-1.4389;-.4384,-.1568,-1.7185;-3.8836,.5878,-.5096; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Iso_657t/Opt_Iso_657t.log chk=Opt_Iso_657t nproc=32 mem=100gb #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 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 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 R13 R14 1 1 1 2 2 2 2 3 3 7 7 7 8 9 3 8 9 6 7 8 9 4 5 8 10 12 9 11 1.3236 1.4481 1.4703 1.0826 1.5351 1.4506 1.5083 1.0822 1.0818 1.4987 1.0891 1.088 1.606 1.0883 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 6 6 7 1 1 4 2 2 8 8 10 1 1 7 1 1 2 8 1 1 2 2 2 2 3 3 3 7 7 7 7 7 8 8 8 9 9 9 9 8 9 7 8 9 9 4 5 5 10 12 10 12 12 2 7 9 2 11 11 11 145.3141 146.7286 129.7429 128.444 128.9716 100.5924 120.3461 120.9836 118.6674 117.9916 118.9275 119.6949 116.6673 114.6255 106.398 152.4928 97.8449 102.3747 119.3806 120.6798 117.0733 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 8 8 9 9 3 3 3 3 6 6 9 9 6 6 6 7 7 10 10 12 12 7 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 8 3 3 3 3 8 8 9 9 7 7 7 7 8 9 9 9 9 8 8 8 8 9 4 5 4 5 2 7 2 11 10 12 10 12 1 1 11 1 11 1 9 1 9 11 173.3327 -7.2958 13.4909 -167.1376 157.9314 -140.0936 -160.4923 63.2042 133.9779 -12.4207 -55.0478 158.5536 -88.2375 88.7603 -135.663 -82.314 53.2627 33.5895 57.1139 178.9945 -157.4812 -58.7042 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 222 132 203.3574430378 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= 8.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00634 0.02126 0.02866 0.02876 0.03053 0.03117 0.03947 0.06511 0.08236 0.08969 0.10934 0.13557 0.13733 0.16004 0.16086 0.20582 0.25559 0.28306 0.29111 0.32403 0.33889 0.34969 0.35150 0.35662 0.35733 0.35778 0.36374 0.37196 0.62281 -1.33377028e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.49453 2.72357 2.77993 2.04333 2.88169 2.75348 2.82817 2.04465 2.04413 2.81074 2.05690 2.05339 2.92631 2.05260 2.56286 2.58051 2.24809 2.19574 2.24329 1.75324 2.09810 2.11018 2.07488 2.05508 2.07130 2.07175 2.04781 2.00463 1.84627 2.75560 1.74163 1.78566 2.12922 2.14429 2.07510 3.00766 -0.14213 0.20889 -2.94090 2.67359 -2.66298 -2.71125 1.08845 2.41407 -0.13423 -1.00682 2.72806 -1.42886 1.38747 -2.41968 -1.47591 1.00012 0.77874 1.01988 -2.96795 -2.72680 -1.09412 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00028 0.00000 -0.00040 0.00010 -0.00023 0.00001 -0.00001 0.00030 0.00006 0.00002 0.00003 0.00006 0.00008 0.00004 0.00029 0.00016 -0.00004 -0.00009 -0.00015 0.00008 0.00007 0.00013 0.00005 -0.00004 -0.00002 -0.00009 -0.00026 -0.00060 -0.00049 0.00010 -0.00020 -0.00020 -0.00055 0.00069 0.00083 -0.00083 -0.00069 -0.00084 -0.00149 0.00104 0.00147 -0.00016 -0.00027 0.00037 0.00026 0.00000 0.00011 -0.00033 -0.00050 -0.00093 0.00069 0.00012 0.00039 -0.00017 -0.00002 0.00000 -0.00009 0.00017 0.00000 0.00035 -0.00003 0.00014 0.00000 0.00000 -0.00025 -0.00004 -0.00002 -0.00021 -0.00004 -0.00004 0.00021 -0.00017 -0.00023 -0.00005 0.00003 0.00010 -0.00005 -0.00005 -0.00021 0.00007 -0.00004 0.00015 0.00003 0.00012 0.00057 0.00042 -0.00008 0.00029 0.00028 0.00061 0.00018 0.00036 -0.00030 -0.00012 -0.00051 -0.00036 0.00035 -0.00036 0.00033 0.00051 -0.00035 -0.00017 0.00028 -0.00045 0.00028 0.00026 0.00098 -0.00019 -0.00018 0.00006 0.00007 -0.00009 -0.00001 0.00007 -0.00010 0.00000 -0.00005 0.00008 -0.00009 0.00001 0.00000 0.00006 0.00003 0.00000 -0.00018 0.00002 0.00004 0.00025 0.00012 -0.00007 -0.00009 -0.00006 -0.00005 0.00002 0.00002 -0.00008 0.00012 -0.00008 0.00013 -0.00006 -0.00013 -0.00003 -0.00007 0.00002 0.00009 0.00008 0.00006 0.00088 0.00120 -0.00112 -0.00080 -0.00136 -0.00185 0.00139 0.00111 0.00017 0.00024 0.00003 0.00009 0.00028 -0.00034 -0.00005 -0.00024 0.00005 0.00050 -0.00005 0.00045 -0.00010 -0.00012 2.49452 2.72364 2.77983 2.04333 2.88164 2.75356 2.82808 2.04466 2.04413 2.81079 2.05693 2.05340 2.92613 2.05262 2.56290 2.58077 2.24821 2.19567 2.24320 1.75318 2.09805 2.11020 2.07491 2.05500 2.07142 2.07167 2.04794 2.00457 1.84614 2.75557 1.74156 1.78568 2.12932 2.14437 2.07517 3.00854 -0.14093 0.20776 -2.94171 2.67223 -2.66483 -2.70986 1.08955 2.41425 -0.13399 -1.00679 2.72815 -1.42858 1.38714 -2.41973 -1.47616 1.00016 0.77924 1.01983 -2.96750 -2.72690 -1.09423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.001025 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.944508e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 2 3 3 7 7 7 8 9 3 8 9 6 7 8 9 4 5 8 10 12 9 11 1.32 1.4413 1.4711 1.0813 1.5249 1.4571 1.4966 1.082 1.0817 1.4874 1.0885 1.0866 1.5485 1.0862 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 6 6 7 1 1 4 2 2 8 8 10 1 1 7 1 1 2 8 1 1 2 2 2 2 3 3 3 7 7 7 7 7 8 8 8 9 9 9 9 8 9 7 8 9 9 4 5 5 10 12 10 12 12 2 7 9 2 11 11 11 146.8412 147.8526 128.8059 125.8068 128.5311 100.4534 120.2121 120.9041 118.8821 117.7472 118.6765 118.7028 117.3311 114.857 105.7835 157.8841 99.7879 102.3107 121.9954 122.8588 118.8947 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 8 8 9 9 3 3 3 3 6 6 9 9 6 6 6 7 7 10 10 12 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 3 3 3 3 8 8 9 9 7 7 7 7 8 9 9 9 9 8 8 8 8 4 5 4 5 2 7 2 11 10 12 10 12 1 1 11 1 11 1 9 1 9 172.3262 -8.1435 11.9684 -168.5014 153.1852 -152.5775 -155.3432 62.3634 138.3162 -7.6908 -57.6867 156.3063 -81.8679 79.4964 -138.6375 -84.5636 57.3025 44.6182 58.4349 -170.0508 -156.2342 -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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.3132,.8661,.2448;-1.9455,1.4794,-1.287;.6144,.8084,1.1873;1.6636,.8413,.9246;.343,.7378,2.2322;-2.1531,2.5311,-1.4381;-2.8916,.3406,-.8815;-1.7302,.7728,-.0386;-.6127,.7797,-1.1921;-2.8356,-.5934,-1.4389;-.4384,-.1568,-1.7185;-3.8836,.5878,-.5096; 0.000000 2.321038 0.000000 1.323601 3.622909 0.000000 2.090543 4.280647 1.082181 0.000000 2.096793 4.262843 1.081826 1.861375 0.000000 2.998297 1.082568 4.185603 4.796330 4.787160 0.000000 2.862346 1.535072 4.097625 4.925708 4.507256 2.377677 0.000000 1.448100 1.450584 2.645953 3.528514 3.075021 2.286676 1.498714 0.000000 1.470334 1.508256 2.677323 3.108967 3.555368 2.345342 2.341469 1.606013 0.000000 3.365732 2.260975 4.556849 5.280927 5.035195 3.198166 1.089124 2.247118 2.624468 0.000000 2.217328 2.265931 3.237840 3.521436 4.125381 3.200523 2.639297 2.314046 1.088343 2.452660 0.000000 3.659900 2.270630 4.812500 5.735267 5.040258 2.762782 1.087958 2.212102 3.346868 1.832300 3.726319 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-1.0199,-.0022,-.035;1.1753,.5437,-.5547;-2.3122,-.2883,-.0349;-3.0429,.4829,.171;-2.661,-1.2897,-.2492;1.4131,.8524,-1.5647;1.761,-.5998,.2856;.3198,-.545,-.1221;.024,.97,.3214;2.0384,-.3861,1.3169;.1857,1.2202,1.3681;2.3787,-1.3497,-.204; 11.9803087 2.9314328 2.6609518 -10.59074 -10.58662 -10.58423 -10.57585 -10.57382 -10.52758 -1.07559 -0.88984 -0.80290 -0.69894 -0.66741 -0.61008 -0.54583 -0.53058 -0.52046 -0.47999 -0.43051 -0.39711 -0.37949 -0.32038 -0.26934 0.03991 0.04829 0.09361 0.10217 0.11353 0.13111 0.14473 0.16032 0.16733 0.21015 0.23698 0.25440 0.28314 0.30912 0.35578 0.39339 0.39897 0.41606 0.42115 0.43363 0.44853 0.47882 0.48397 0.49875 0.53786 0.55106 0.55766 0.58647 0.61641 0.62402 0.63327 0.64705 0.65476 0.67092 0.69804 0.72405 0.74756 0.76722 0.79515 0.82860 0.88205 0.94802 0.95702 0.98677 1.05563 1.18725 1.23375 1.28436 1.34555 1.38274 1.41979 1.46103 1.50881 1.54446 1.56714 1.58859 1.62723 1.66910 1.71352 1.75256 1.76845 1.80851 1.83980 1.86432 1.89976 1.93980 1.97332 2.00865 2.03591 2.12034 2.17778 2.22742 2.26460 2.33473 2.40238 2.45235 2.50532 2.53714 2.63888 2.68641 2.73998 2.76565 2.86014 2.88627 2.89449 2.94166 2.95851 3.05992 3.17189 3.27121 3.27866 3.33809 3.42067 3.49447 3.74612 3.81835 3.94866 4.07452 4.17375 23.42658 23.63634 23.81965 23.89119 23.99317 24.38239 1-A. 1.0257 -0.4472 0.3704 1.1787 -33.4506 -37.3093 -35.7415 -0.9362 -0.4307 0.8867 2.0498 -1.8088 -0.2410 -0.9362 -0.4307 0.8867 -3.3890 -4.4683 0.8375 -0.6755 -4.6657 0.1601 6.7698 2.8004 -0.4232 -1.5767 -484.9871 -136.2683 -77.3299 -11.9403 -1.3024 0.4077 3.0754 -1.4351 -0.3512 -97.6740 -101.5455 -33.9632 3.4353 -1.0015 1.0445 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.3137,.8385,.2457;-1.9314,1.4568,-1.2852;.61,.8444,1.1887;1.6573,.9092,.9246;.337,.7926,2.2341;-2.1004,2.5239,-1.3273;-2.9054,.3495,-.897;-1.7093,.6759,-.0752;-.6313,.722,-1.186;-2.8985,-.5626,-1.4908;-.4206,-.1817,-1.7506;-3.8767,.6264,-.4962; 0.000000 2.311432 0.000000 1.320048 3.599118 0.000000 2.085818 4.249866 1.081984 0.000000 2.092697 4.239355 1.081709 1.863171 0.000000 2.916735 1.081286 4.061686 4.668889 4.649953 0.000000 2.874271 1.524925 4.117359 4.944586 4.529120 2.358225 0.000000 1.441252 1.457081 2.646726 3.519669 3.087734 2.266228 1.487379 0.000000 1.471077 1.496604 2.682336 3.118870 3.555220 2.329196 2.322363 1.548535 0.000000 3.414637 2.248485 4.633478 5.362425 5.116670 3.192286 1.088464 2.225335 2.623576 0.000000 2.244357 2.276759 3.279359 3.558657 4.171430 3.212690 2.680486 2.281067 1.086189 2.520463 0.000000 3.645590 2.257517 4.797587 5.720436 5.023702 2.728872 1.086610 2.208419 3.319208 1.832979 3.764453 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-1.023,-.0127,-.0132;1.1504,.5222,-.5901;-2.3136,-.2883,-.0447;-3.0419,.4975,.1064;-2.6623,-1.2957,-.2282;1.2803,.7222,-1.6448;1.7825,-.5751,.2594;.3218,-.5309,-.0179;.0364,.9552,.3106;2.1341,-.3068,1.254;.2018,1.3099,1.3238;2.3611,-1.35,-.236; 12.3084356 2.9253452 2.6715750 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= 8.52D-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 4.03553789e-01 -1.75947607e-01 1.45711947e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 1 6 6 6 1 1 1 0.001508486 0.000532261 0.001225325 0.000081501 -0.003093822 0.001976783 -0.001913002 0.000436226 -0.001936359 -0.000293423 -0.000110601 -0.000367951 -0.000378174 0.000130834 -0.000271283 0.000391933 -0.000658409 0.000639321 0.004649224 0.002950013 0.000306011 0.005391879 -0.001601349 -0.010567127 -0.010539702 0.000020457 0.007902062 0.000872432 0.000855726 0.000207213 -0.000917905 0.000317154 0.000947189 0.001146750 0.000221509 -0.000061184 0.010567127 0.003242916 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -231.991787278376 -231.991788221116 -0.000000942739 -231.991788262760 -0.000000041644 -231.991788274954 -0.000000012195 -231.991788276195 -0.000000001241 -231.991788276323 -0.000000000128 -231.991788276337 -0.000000000014 -231.991788276338 -0.000000000001 -231.991788276 8 2.310669125842e+02 -9.456424349908e+02 2.783145283145e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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) PT989.600S Fri Jun 7 14:36:37 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H 0.107525 -0.246391 -0.569788 0.233772 0.235029 0.236031 -0.475058 0.016432 -0.259377 0.235346 0.234730 0.251749 0.00000 -10.58975 -10.58548 -10.58268 -10.57237 -10.57112 -10.52707 -1.08412 -0.89316 -0.80635 -0.69955 -0.66528 -0.61306 -0.54609 -0.53054 -0.52188 -0.48167 -0.43234 -0.39763 -0.37871 -0.31451 -0.27507 0.05088 0.05489 0.09245 0.10425 0.11401 0.13003 0.14221 0.15913 0.16949 0.21547 0.23735 0.25499 0.27747 0.30746 0.35803 0.39260 0.39988 0.41571 0.42345 0.44058 0.44998 0.47609 0.48975 0.50563 0.54892 0.55657 0.56924 0.59054 0.61673 0.62423 0.63789 0.64572 0.65322 0.67521 0.70248 0.72633 0.74415 0.76766 0.79121 0.84903 0.89499 0.95083 0.96424 1.00168 1.04877 1.17714 1.22685 1.28383 1.34787 1.38347 1.43243 1.46901 1.50999 1.54914 1.57516 1.60121 1.62521 1.67626 1.72074 1.75540 1.77823 1.82435 1.85273 1.86426 1.90152 1.94581 1.98930 2.01459 2.04232 2.12805 2.18481 2.23772 2.25959 2.33761 2.39949 2.46268 2.52050 2.54800 2.65642 2.70123 2.73578 2.76349 2.86804 2.89316 2.90743 2.95075 2.98843 3.06923 3.18581 3.27950 3.29498 3.33993 3.42992 3.50539 3.77747 3.83224 3.95039 4.07831 4.15028 23.43109 23.62981 23.86180 23.91566 24.02276 24.40892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H 0.097952 -0.238223 -0.573821 0.233236 0.233776 0.237328 -0.490937 0.037618 -0.257457 0.235870 0.232343 0.252317 0.00000 3.85968151e-01 -1.85281276e-01 1.17337657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9810 -0.4709 0.2982 1.1283 -33.5227 -37.1203 -35.6970 -1.1737 -0.1421 1.1640 1.9240 -1.6737 -0.2503 -1.1737 -0.1421 1.1640 -3.1798 -4.3571 -0.0344 -1.1102 -4.8467 0.5069 6.6398 2.7169 0.0215 -0.7208 -485.7291 -131.6136 -76.7540 -12.7609 1.9160 -0.3251 4.2093 -1.5935 0.2732 -97.6727 -102.5109 -33.6139 4.0318 -0.4932 0.6799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.9917883 5.083E-9 2.587E-5 1.5815302,-0.6401895,-0.9413407,-0.3999723,0.6632761,0.9151912 C01 [X(C6H6)] -0.4011511 -0.1705616 -0.0839954 0.000028390 -0.000095183 -0.000007505 0.000009878 0.000039435 0.000001112 -0.000012792 0.000058996 0.000006601 0.000002413 -0.000000972 0.000004123 0.000001003 -0.000005225 -0.000000318 -0.000003540 0.000000696 -0.000000425 -0.000024234 -0.000032035 0.000053865 -0.000027556 0.000037245 -0.000019261 0.000019265 -0.000022273 -0.000020328 0.000006228 0.000011070 -0.000007223 0.000003793 0.000011675 -0.000006257 -0.000002849 -0.000003427 -0.000004383 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.3137,.8385,.2457;-1.9314,1.4568,-1.2852;.61,.8444,1.1887;1.6573,.9092,.9246;.337,.7926,2.2341;-2.1004,2.5239,-1.3273;-2.9054,.3495,-.897;-1.7093,.6759,-.0752;-.6313,.722,-1.186;-2.8985,-.5626,-1.4908;-.4206,-.1817,-1.7506;-3.8767,.6264,-.4962; Gaussian 16 GINC-SGE70 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.3137,.8385,.2457;-1.9314,1.4568,-1.2852;.61,.8444,1.1887;1.6573,.9092,.9246;.337,.7926,2.2341;-2.1004,2.5239,-1.3273;-2.9054,.3495,-.897;-1.7093,.6759,-.0752;-.6313,.722,-1.186;-2.8985,-.5626,-1.4908;-.4206,-.1817,-1.7506;-3.8767,.6264,-.4962; 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 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Iso_657t.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 2 3 3 7 7 7 8 9 3 8 9 6 7 8 9 4 5 8 10 12 9 11 1.32 1.4413 1.4711 1.0813 1.5249 1.4571 1.4966 1.082 1.0817 1.4874 1.0885 1.0866 1.5485 1.0862 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 6 6 7 1 1 4 2 2 8 8 10 1 1 7 1 1 2 8 1 1 2 2 2 2 3 3 3 7 7 7 7 7 8 8 8 9 9 9 9 8 9 7 8 9 9 4 5 5 10 12 10 12 12 2 7 9 2 11 11 11 146.8412 147.8526 128.8059 125.8068 128.5311 100.4534 120.2121 120.9041 118.8821 117.7472 118.6765 118.7028 117.3311 114.857 105.7835 157.8841 99.7879 102.3107 121.9954 122.8588 118.8947 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 8 8 9 9 3 3 3 3 6 6 9 9 6 6 6 7 7 10 10 12 12 7 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 7 7 7 7 8 3 3 3 3 8 8 9 9 7 7 7 7 8 9 9 9 9 8 8 8 8 9 4 5 4 5 2 7 2 11 10 12 10 12 1 1 11 1 11 1 9 1 9 11 172.3262 -8.1435 11.9684 -168.5014 153.1852 -152.5775 -155.3432 62.3634 138.3162 -7.6908 -57.6867 156.3063 -81.8679 79.4964 -138.6375 -84.5636 57.3025 44.6182 58.4349 -170.0508 -156.2342 -62.6884 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. 0.00155 0.00462 0.01345 0.02255 0.02552 0.03266 0.03493 0.04168 0.04225 0.05020 0.05999 0.06328 0.07191 0.09142 0.10069 0.11588 0.12420 0.17746 0.21516 0.24885 0.25627 0.29283 0.33173 0.34951 0.35589 0.35946 0.36682 0.37080 0.37278 0.65161 Angle between quadratic step and forces= 63.68 degrees. 1 2 0.00065340 0.00000068 0.00000068 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.49453 2.72357 2.77993 2.04333 2.88169 2.75348 2.82817 2.04465 2.04413 2.81074 2.05690 2.05339 2.92631 2.05260 2.56286 2.58051 2.24809 2.19574 2.24329 1.75324 2.09810 2.11018 2.07488 2.05508 2.07130 2.07175 2.04781 2.00463 1.84627 2.75560 1.74163 1.78566 2.12922 2.14429 2.07510 3.00766 -0.14213 0.20889 -2.94090 2.67359 -2.66298 -2.71125 1.08845 2.41407 -0.13423 -1.00682 2.72806 -1.42886 1.38747 -2.41968 -1.47591 1.00012 0.77874 1.01988 -2.96795 -2.72680 -1.09412 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00002 0.00001 0.00009 0.00001 0.00021 0.00001 0.00009 0.00000 0.00001 -0.00014 -0.00002 -0.00001 -0.00006 -0.00004 -0.00009 0.00059 -0.00006 -0.00015 -0.00002 -0.00002 0.00013 -0.00009 -0.00003 -0.00024 0.00006 -0.00001 0.00015 0.00004 -0.00011 0.00030 0.00018 -0.00017 0.00031 0.00016 0.00024 0.00174 0.00241 -0.00235 -0.00167 -0.00279 -0.00317 0.00259 0.00219 0.00014 0.00039 -0.00023 0.00003 0.00031 -0.00046 0.00002 -0.00009 0.00039 0.00027 -0.00029 0.00057 0.00002 -0.00006 -0.00002 0.00001 0.00009 0.00001 0.00021 0.00001 0.00009 0.00000 0.00001 -0.00014 -0.00002 -0.00001 -0.00006 -0.00004 -0.00009 0.00059 -0.00006 -0.00015 -0.00002 -0.00002 0.00013 -0.00009 -0.00003 -0.00024 0.00006 -0.00001 0.00015 0.00004 -0.00011 0.00030 0.00018 -0.00017 0.00031 0.00016 0.00024 0.00174 0.00241 -0.00235 -0.00167 -0.00279 -0.00317 0.00259 0.00219 0.00014 0.00039 -0.00023 0.00003 0.00031 -0.00046 0.00002 -0.00009 0.00039 0.00027 -0.00029 0.00057 0.00002 -0.00006 2.49451 2.72358 2.78002 2.04334 2.88190 2.75350 2.82827 2.04465 2.04414 2.81060 2.05688 2.05339 2.92625 2.05256 2.56277 2.58111 2.24803 2.19559 2.24327 1.75322 2.09823 2.11008 2.07485 2.05483 2.07135 2.07175 2.04796 2.00467 1.84616 2.75590 1.74181 1.78549 2.12953 2.14445 2.07535 3.00940 -0.13972 0.20654 -2.94258 2.67080 -2.66615 -2.70866 1.09064 2.41421 -0.13384 -1.00705 2.72809 -1.42855 1.38702 -2.41966 -1.47600 1.00050 0.77900 1.01959 -2.96737 -2.72678 -1.09418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.001807 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.165592e-07 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 204.2692058158 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 2.311432 0.000000 1.320048 3.599118 0.000000 2.085818 4.249866 1.081984 0.000000 2.092697 4.239355 1.081709 1.863171 0.000000 2.916735 1.081286 4.061686 4.668889 4.649953 0.000000 2.874271 1.524925 4.117359 4.944586 4.529120 2.358225 0.000000 1.441252 1.457081 2.646726 3.519669 3.087734 2.266228 1.487379 0.000000 1.471077 1.496604 2.682336 3.118870 3.555220 2.329196 2.322363 1.548535 0.000000 3.414637 2.248485 4.633478 5.362425 5.116670 3.192286 1.088464 2.225335 2.623576 0.000000 2.244357 2.276759 3.279359 3.558657 4.171430 3.212690 2.680486 2.281067 1.086189 2.520463 0.000000 3.645590 2.257517 4.797587 5.720436 5.023702 2.728872 1.086610 2.208419 3.319208 1.832979 3.764453 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:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-1.023,-.0127,-.0132;1.1504,.5222,-.5901;-2.3136,-.2883,-.0447;-3.0419,.4975,.1064;-2.6623,-1.2957,-.2282;1.2803,.7222,-1.6448;1.7825,-.5751,.2594;.3218,-.5309,-.0179;.0364,.9552,.3106;2.1341,-.3068,1.254;.2018,1.3099,1.3238;2.3611,-1.35,-.236; 12.3084356 2.9253452 2.6715750 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= 8.52D-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 -231.991788276339 -231.991788276 1 2.310669120996e+02 -9.456424371705e+02 2.783145309787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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. 3563 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=62649378. 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= 13421772800 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= 5.60D+01 4.94D+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= 5.76D+00 4.20D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.16D-01 4.92D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 7.94D-04 4.77D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 3.85D-06 2.70D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 1.30D-08 1.32D-05. 24 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 4.02D-11 7.53D-07. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 1.43D-13 5.00D-08. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 4.59D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 244 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.988 0.557 51.651 -1.104 2.074 43.469 103.177 1.805 71.969 -3.071 3.002 54.889 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT561.500S Fri Jun 7 14:36:55 2024 -10.58975 -10.58548 -10.58268 -10.57237 -10.57112 -10.52707 -1.08412 -0.89316 -0.80635 -0.69955 -0.66528 -0.61306 -0.54609 -0.53054 -0.52188 -0.48167 -0.43234 -0.39763 -0.37871 -0.31451 -0.27507 0.05088 0.05489 0.09245 0.10425 0.11401 0.13003 0.14221 0.15913 0.16949 0.21547 0.23735 0.25499 0.27747 0.30746 0.35803 0.39260 0.39988 0.41571 0.42345 0.44058 0.44998 0.47609 0.48975 0.50563 0.54892 0.55657 0.56924 0.59054 0.61673 0.62423 0.63789 0.64572 0.65322 0.67521 0.70248 0.72633 0.74415 0.76766 0.79121 0.84903 0.89499 0.95083 0.96424 1.00168 1.04877 1.17714 1.22685 1.28383 1.34787 1.38347 1.43243 1.46901 1.50999 1.54914 1.57516 1.60121 1.62521 1.67626 1.72074 1.75540 1.77823 1.82435 1.85273 1.86426 1.90152 1.94581 1.98930 2.01459 2.04232 2.12805 2.18481 2.23772 2.25959 2.33761 2.39949 2.46268 2.52050 2.54800 2.65642 2.70123 2.73578 2.76349 2.86804 2.89316 2.90743 2.95075 2.98843 3.06923 3.18581 3.27950 3.29498 3.33993 3.42992 3.50539 3.77747 3.83224 3.95039 4.07831 4.15028 23.43109 23.62981 23.86180 23.91566 24.02276 24.40892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H 0.097952 -0.238223 -0.573822 0.233236 0.233776 0.237328 -0.490937 0.037618 -0.257457 0.235870 0.232343 0.252317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 8 9 C C C C C C 0.097952 -0.000896 -0.106810 -0.002751 0.037618 -0.025114 0.00000 3.85968967e-01 -1.85281272e-01 1.17338038e-01 8.99877558e+01 5.57254479e-01 5.16509099e+01 -1.10448680e+00 2.07443190e+00 4.34693590e+01 -16.5864 -4.4400 -0.0007 -0.0007 -0.0003 5.5586 133.1659 286.5372 368.8697 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 133.1430 286.5353 368.8680 557.7820 659.4158 684.2458 728.1980 847.5156 857.1594 879.4313 969.2555 987.5698 1025.8817 1044.2419 1064.6303 1113.3421 1144.1590 1197.0930 1240.4153 1280.7327 1383.4847 1465.2324 1524.2329 1860.9937 3114.0491 3173.8637 3196.3823 3206.5648 3228.8854 3290.3197 3.0249 2.6860 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1842.69 1990.53 2108.14 2193.03 2677.55 4480.42 4566.48 4598.88 4613.53 4645.65 4734.04 0.096853 0.102141 0.103085 0.068518 -231.894935 -231.889648 -231.888704 -231.923270 64.094 19.589 72.752 0.000 0.000 0.000 0.889 2.981 38.979 0.889 2.981 25.616 62.317 13.627 8.156 1 0.613 1.920 2.900 2 0.684 1.699 1.494 3 0.741 1.536 1.084 4 0.913 1.123 0.528 0.304731e-31 -31.516083 -72.568463 0.107954e+14 13.033240 30.010143 0.127068e-43 -43.895965 -101.074195 1 0.152995e+01 0.184678 0.425238 2 0.668653e+00 -0.174799 -0.402491 3 0.493942e+00 -0.306324 -0.705338 4 0.279245e+00 -0.554015 -1.275667 0.450150e+01 0.653358 1.504411 1 0.210958e+01 0.324197 0.746491 2 0.133492e+01 0.125456 0.288874 3 0.120284e+01 0.080206 0.184682 4 0.107269e+01 0.030476 0.070173 0.100000e+01 0.000000 0.000000 0.271012e+08 7.432988 17.115087 0.884900e+05 4.946894 11.390645 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9810 -0.4709 0.2982 1.1283 -33.5227 -37.1203 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