Gaussian 16 GINC-N1848 HUILINGS Title Card Required ES64L-G16RevA.03 28-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 24 24 128 (5D, 7F) def2SVP 33 33 33 33 33 33 33 33 C1[X(C7H6)] C1[X(C7H6)] C1[X(C7H6)] C1[X(C7H6)] C1[X(C7H6)] C1[X(C7H6)] C1[X(C7H6)] C1[X(C7H6)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 84.0749 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.6697,-.6761,-.748;-.761,-.6758,.748;.6687,-.6769,-.7479;.7601,-.677,.748;-1.1966,.5699,0;1.1973,.5682,-.0001;.0012,1.5676,0;-1.4037,-1.3579,1.2689;1.4018,-1.3599,1.2689;-2.2047,.9324,0;2.206,.9293,0;.0016,2.1836,-.9032;.0016,2.1836,.9032; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9223489.1.pod_smp.q/Gau-2809.inp" -scrdir="/work/9223489.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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 13 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 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 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 5 4 5 8 4 6 6 9 7 10 7 11 12 13 1.4988 1.3385 1.5458 1.5211 1.5169 1.0722 1.4987 1.5456 1.517 1.0721 1.5589 1.0713 1.5587 1.0714 1.0933 1.0933 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 3 1 1 4 4 5 1 1 2 2 2 3 6 1 1 2 2 7 3 3 4 4 7 5 5 5 6 6 12 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 3 5 4 8 5 8 8 4 6 3 6 9 9 9 7 10 7 10 10 7 11 7 11 11 6 12 13 12 13 13 93.4867 109.9577 86.5095 121.4192 106.7269 126.7917 126.1461 93.4983 109.9663 86.5055 106.7114 126.8004 121.4301 126.1519 104.7135 126.4032 107.7541 123.2368 120.4297 104.723 126.4071 107.7649 123.2259 120.423 100.3272 111.1551 111.1551 111.1581 111.1647 111.4105 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|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 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 2 2 5 5 3 3 1 1 1 5 5 5 8 8 8 4 4 8 8 1 1 1 1 2 2 9 9 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 11 11 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 3 3 3 3 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 8 4 6 4 6 7 10 3 6 9 3 6 9 3 6 9 7 10 7 10 2 9 7 11 7 11 7 11 6 12 13 6 12 13 6 12 13 5 12 13 5 12 13 5 12 13 -0.0075 -131.7554 0.0077 -59.0124 59.0139 -0.0061 19.9366 167.5269 0.0067 59.0173 -127.3488 -59.0101 0.0004 173.6343 127.3469 -173.6425 -0.0086 -20.2638 -168.0038 153.4321 5.6921 -0.0075 131.7532 -19.9304 -167.5303 20.2673 167.9945 -153.4199 -5.6926 -30.0158 87.6242 -147.6632 31.1863 148.8263 -86.4611 -179.9963 -62.3563 62.3563 30.0145 -87.6232 147.6549 -31.1891 -148.8268 86.4513 -179.9923 62.37 -62.3519 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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 135 A 128 A 217 135 277.2404453834 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01066 0.01348 0.01490 0.01674 0.01877 0.02239 0.04616 0.05533 0.05802 0.06460 0.06588 0.08591 0.09543 0.10800 0.12127 0.15677 0.16332 0.17168 0.20545 0.23064 0.23402 0.25695 0.26825 0.27610 0.28772 0.31187 0.34491 0.34648 0.36956 0.37061 0.37162 0.38966 0.48678 -1.31209150e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.82786 2.66916 2.73542 2.79996 3.09535 2.06594 2.82785 2.73542 3.09536 2.06594 2.86930 2.06804 2.86930 2.06804 2.08394 2.07996 1.59392 1.87442 1.54767 2.32237 1.81634 2.28224 2.10296 1.59393 1.87442 1.54767 1.81634 2.28224 2.32237 2.10296 1.92721 2.17129 1.91903 1.97265 2.13632 1.92721 2.17129 1.91902 1.97265 2.13632 1.69659 1.92851 2.00438 1.92851 2.00438 1.89516 -0.00000 -2.63067 0.00000 -1.16759 1.16759 -0.00000 0.29952 3.11730 0.00000 0.92672 -2.65040 -0.92672 -0.00000 2.70607 2.65040 -2.70607 -0.00000 -0.41849 -2.87394 2.34321 -0.11225 -0.00000 2.63067 -0.29952 -3.11730 0.41849 2.87394 -2.34321 0.11225 -0.43985 1.56885 -2.56358 0.63865 2.64735 -1.48508 3.01792 -1.25657 0.89419 0.43984 -1.56885 2.56358 -0.63865 -2.64734 1.48509 -3.01792 1.25657 -0.89418 -0.00001 -0.00011 -0.00014 0.00002 -0.00003 -0.00002 -0.00001 -0.00014 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00008 0.00003 0.00005 -0.00009 -0.00001 0.00008 0.00003 0.00005 -0.00009 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00006 -0.00000 -0.00005 -0.00002 0.00005 0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00002 0.00004 0.00001 0.00007 0.00000 0.00002 -0.00003 0.00006 0.00002 -0.00004 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 0.00018 -0.00027 0.00005 0.00029 -0.00031 -0.00000 0.00018 0.00005 -0.00031 -0.00000 0.00008 0.00006 0.00008 0.00006 0.00005 0.00002 0.00010 0.00003 -0.00010 -0.00048 -0.00004 0.00002 0.00040 0.00010 0.00003 -0.00010 -0.00004 0.00002 -0.00048 0.00040 -0.00006 0.00048 0.00015 0.00008 -0.00044 -0.00006 0.00048 0.00015 0.00008 -0.00044 -0.00011 0.00011 0.00003 0.00011 0.00003 -0.00014 0.00000 0.00090 -0.00000 0.00017 -0.00017 -0.00000 0.00022 0.00004 -0.00000 0.00003 0.00108 -0.00004 -0.00000 0.00105 -0.00108 -0.00105 -0.00000 0.00006 0.00048 0.00088 0.00131 0.00000 -0.00090 -0.00022 -0.00004 -0.00006 -0.00048 -0.00088 -0.00130 -0.00030 -0.00020 -0.00027 -0.00013 -0.00003 -0.00011 -0.00033 -0.00023 -0.00031 0.00030 0.00020 0.00027 0.00013 0.00003 0.00011 0.00033 0.00023 0.00031 0.00003 -0.00015 -0.00065 0.00006 0.00003 -0.00010 0.00003 -0.00065 0.00003 -0.00010 0.00004 0.00005 0.00004 0.00005 0.00003 -0.00009 0.00004 0.00009 -0.00004 -0.00024 -0.00002 0.00036 -0.00020 0.00004 0.00009 -0.00004 -0.00002 0.00036 -0.00024 -0.00020 -0.00010 0.00031 0.00004 0.00102 -0.00060 -0.00010 0.00031 0.00005 0.00102 -0.00060 -0.00006 0.00002 0.00013 0.00002 0.00013 -0.00023 -0.00000 -0.00031 0.00000 -0.00017 0.00017 0.00000 0.00008 -0.00131 0.00000 -0.00028 -0.00001 0.00028 0.00000 0.00027 0.00001 -0.00027 -0.00000 -0.00002 -0.00026 0.00039 0.00015 -0.00000 0.00031 -0.00008 0.00131 0.00001 0.00025 -0.00039 -0.00015 -0.00009 -0.00009 -0.00027 0.00001 0.00001 -0.00017 0.00106 0.00107 0.00088 0.00009 0.00009 0.00028 -0.00001 -0.00001 0.00018 -0.00106 -0.00107 -0.00088 0.00020 -0.00041 -0.00060 0.00035 -0.00028 -0.00010 0.00020 -0.00060 -0.00028 -0.00010 0.00011 0.00011 0.00012 0.00011 0.00008 -0.00008 0.00013 0.00012 -0.00013 -0.00071 -0.00006 0.00038 0.00020 0.00013 0.00012 -0.00013 -0.00006 0.00038 -0.00071 0.00020 -0.00016 0.00079 0.00019 0.00110 -0.00104 -0.00016 0.00079 0.00019 0.00110 -0.00104 -0.00017 0.00013 0.00016 0.00013 0.00016 -0.00037 -0.00000 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00030 -0.00126 0.00000 -0.00024 0.00109 0.00025 0.00000 0.00133 -0.00109 -0.00133 -0.00000 0.00004 0.00022 0.00127 0.00145 -0.00000 -0.00058 -0.00030 0.00126 -0.00004 -0.00023 -0.00127 -0.00145 -0.00039 -0.00028 -0.00055 -0.00013 -0.00002 -0.00028 0.00073 0.00084 0.00058 0.00039 0.00029 0.00055 0.00013 0.00002 0.00029 -0.00073 -0.00084 -0.00058 2.82806 2.66875 2.73482 2.80030 3.09507 2.06584 2.82805 2.73481 3.09508 2.06584 2.86942 2.06815 2.86941 2.06815 2.08402 2.07988 1.59406 1.87454 1.54754 2.32166 1.81628 2.28262 2.10315 1.59406 1.87454 1.54753 1.81628 2.28263 2.32166 2.10315 1.92705 2.17208 1.91922 1.97375 2.13528 1.92705 2.17208 1.91922 1.97375 2.13528 1.69642 1.92864 2.00454 1.92864 2.00454 1.89480 -0.00000 -2.63009 0.00000 -1.16759 1.16758 -0.00000 0.29982 3.11603 0.00000 0.92648 -2.64931 -0.92647 0.00000 2.70740 2.64931 -2.70740 -0.00000 -0.41845 -2.87372 2.34448 -0.11079 -0.00000 2.63009 -0.29982 -3.11604 0.41845 2.87372 -2.34448 0.11079 -0.44024 1.56856 -2.56413 0.63852 2.64733 -1.48537 3.01866 -1.25573 0.89476 0.44024 -1.56856 2.56413 -0.63852 -2.64732 1.48537 -3.01865 1.25573 -0.89476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000040 0.001706 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.548242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 5 4 5 8 4 6 6 9 7 10 7 11 12 13 1.4964 1.4125 1.4475 1.4817 1.638 1.0932 1.4964 1.4475 1.638 1.0932 1.5184 1.0944 1.5184 1.0944 1.1028 1.1007 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 3 1 1 4 4 5 1 1 2 2 2 3 6 1 1 2 2 7 3 3 4 4 7 5 5 5 6 6 12 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 3 5 4 8 5 8 8 4 6 3 6 9 9 9 7 10 7 10 10 7 11 7 11 11 6 12 13 12 13 13 91.3251 107.3962 88.6748 133.0621 104.0687 130.7628 120.4906 91.3253 107.3964 88.6748 104.0687 130.763 133.062 120.4905 110.4211 124.406 109.9521 113.0247 122.4022 110.4212 124.406 109.952 113.0246 122.4023 97.2072 110.4952 114.8423 110.4953 114.8423 108.5848 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 2 2 5 5 3 3 1 1 1 5 5 5 8 8 8 4 4 8 8 1 1 1 1 2 2 9 9 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 3 3 3 3 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 8 4 6 4 6 7 10 3 6 9 3 6 9 3 6 9 7 10 7 10 2 9 7 11 7 11 7 11 6 12 13 6 12 13 6 12 13 5 12 13 5 12 13 5 12 -0.0001 -150.7261 0.0001 -66.8979 66.8977 -0.0003 17.1615 178.6079 0.0001 53.0971 -151.8566 -53.0971 -0.0001 155.0462 151.8566 -155.0463 -0.0001 -23.9774 -164.6648 134.256 -6.4314 -0.0001 150.7263 -17.1611 -178.6079 23.9776 164.6648 -134.256 6.4313 -25.2014 89.8883 -146.8825 36.5921 151.6818 -85.0891 172.9143 -71.996 51.2331 25.2012 -89.8884 146.8824 -36.5921 -151.6817 85.0891 -172.914 71.9964 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 Grimme-D2 -0.0054991220 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.6697,-.6761,-.748;-.761,-.6758,.748;.6687,-.6769,-.7479;.7601,-.677,.748;-1.1966,.5699,0;1.1973,.5682,-.0001;.0012,1.5676,0;-1.4037,-1.3579,1.2689;1.4018,-1.3599,1.2689;-2.2047,.9324,0;2.206,.9293,0;.0016,2.1836,-.9032;.0016,2.1836,.9032; 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4.9794405 4.6329574 3.4175742 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.7068,-.6158,-.7861;-.7413,-.8001,.6981;.7059,-.6168,-.7861;.7402,-.8012,.6981;-1.1384,.5779,-.0914;1.1392,.5763,-.0914;.0011,1.577,.0018;-1.4524,-1.2758,1.3788;1.4506,-1.2779,1.3788;-2.1848,.8657,.0492;2.186,.8626,.0491;.0016,2.2461,-.8747;.0016,2.193,.9137; 0.000000 1.495981 0.000000 1.412744 2.081095 0.000000 2.081098 1.481521 1.495977 0.000000 1.447011 1.637045 2.304679 2.460546 0.000000 2.304683 2.460549 1.447010 1.637053 2.277635 0.000000 2.435147 2.585828 2.435145 2.585832 1.518301 1.518301 0.000000 2.382897 1.093265 3.127180 2.344346 2.386709 3.508303 3.485281 0.000000 3.127183 2.344348 2.382892 1.093265 3.508301 2.386715 3.485283 2.902919 0.000000 2.253160 2.297728 3.354333 3.428558 1.094284 3.339545 2.299207 2.624971 4.424769 0.000000 3.354337 3.428556 2.253161 2.297729 3.339546 1.094284 2.299210 4.424766 2.624968 4.370808 0.000000 2.949566 3.507849 2.949566 3.507854 2.167024 2.167024 1.102725 4.426767 4.426771 2.745785 2.745794 0.000000 3.358666 3.091499 3.358662 3.091503 2.217734 2.217732 1.100560 3.789900 3.789903 2.699913 2.699913 1.789244 0.000000 C7H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:.5271,.7064,.9087;.9697,.7408,-.5199;.5271,-.7064,.9087;.9697,-.7408,-.5199;-.5255,1.1388,.0148;-.5255,-1.1388,.0148;-1.4933,0,-.2528;1.5583,1.4515,-1.1062;1.5583,-1.4515,-1.1062;-.7833,2.1854,-.174;-.7833,-2.1854,-.174;-2.3062,0,.4923;-1.9393,0,-1.2589; 4.9839520 4.6302053 3.4139431 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.7067,-.6172,-.7852;-.7414,-.7997,.6996;.7058,-.6182,-.7852;.7403,-.8008,.6996;-1.1386,.578,-.0923;1.1394,.5764,-.0923;.0011,1.5768,.0021;-1.4555,-1.2759,1.3767;1.4538,-1.278,1.3766;-2.1846,.8668,.0494;2.1859,.8637,.0494;.0016,2.246,-.8745;.0016,2.1931,.914; 0.000000 1.496437 0.000000 1.412458 2.081374 0.000000 2.081376 1.481673 1.496436 0.000000 1.447522 1.637990 2.304977 2.461359 0.000000 2.304978 2.461361 1.447521 1.637994 2.278016 0.000000 2.436087 2.585693 2.436085 2.585693 1.518370 1.518367 0.000000 2.380875 1.093246 3.126950 2.346447 2.386507 3.510394 3.485635 0.000000 3.126952 2.346449 2.380873 1.093246 3.510391 2.386510 3.485634 2.909299 0.000000 2.254587 2.298450 3.355038 3.429067 1.094361 3.339710 2.298671 2.623821 4.427130 0.000000 3.355040 3.429069 2.254586 2.298453 3.339710 1.094361 2.298670 4.427131 2.623821 4.370485 0.000000 2.950885 3.508031 2.950885 3.508033 2.166584 2.166583 1.102775 4.426630 4.426631 2.745064 2.745066 0.000000 3.359611 3.091136 3.359609 3.091135 2.218364 2.218362 1.100665 3.791017 3.791015 2.699293 2.699291 1.789207 0.000000 C7H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:.5284,.7062,.9084;.9693,.7408,-.5212;.5284,-.7062,.9084;.9693,-.7408,-.5212;-.526,1.139,.016;-.526,-1.139,.016;-1.4934,0,-.2526;1.5577,1.4546,-1.1039;1.5577,-1.4547,-1.1039;-.7846,2.1852,-.1741;-.7846,-2.1852,-.1741;-2.3064,0,.4925;-1.9397,0,-1.2588; 4.9821931 4.6283991 3.4126089 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.7067,-.6172,-.7852;-.7414,-.7997,.6996;.7058,-.6182,-.7852;.7403,-.8008,.6996;-1.1386,.578,-.0923;1.1394,.5764,-.0923;.0011,1.5768,.0021;-1.4555,-1.2759,1.3767;1.4538,-1.278,1.3766;-2.1846,.8668,.0494;2.1859,.8637,.0494;.0016,2.246,-.8745;.0016,2.1931,.914; 0.000000 1.496437 0.000000 1.412458 2.081374 0.000000 2.081376 1.481673 1.496436 0.000000 1.447522 1.637990 2.304977 2.461359 0.000000 2.304978 2.461361 1.447521 1.637994 2.278016 0.000000 2.436087 2.585693 2.436085 2.585693 1.518370 1.518367 0.000000 2.380875 1.093246 3.126950 2.346447 2.386507 3.510394 3.485635 0.000000 3.126952 2.346449 2.380873 1.093246 3.510391 2.386510 3.485634 2.909299 0.000000 2.254587 2.298450 3.355038 3.429067 1.094361 3.339710 2.298671 2.623821 4.427130 0.000000 3.355040 3.429069 2.254586 2.298453 3.339710 1.094361 2.298670 4.427131 2.623821 4.370485 0.000000 2.950885 3.508031 2.950885 3.508033 2.166584 2.166583 1.102775 4.426630 4.426631 2.745064 2.745066 0.000000 3.359611 3.091136 3.359609 3.091135 2.218364 2.218362 1.100665 3.791017 3.791015 2.699293 2.699291 1.789207 0.000000 C7H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:.5284,.7062,.9084;.9693,.7408,-.5212;.5284,-.7062,.9084;.9693,-.7408,-.5212;-.526,1.139,.016;-.526,-1.139,.016;-1.4934,0,-.2526;1.5577,1.4546,-1.1039;1.5577,-1.4547,-1.1039;-.7846,2.1852,-.1741;-.7846,-2.1852,-.1741;-2.3064,0,.4925;-1.9397,0,-1.2588; 4.9821931 4.6283991 3.4126089 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 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 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 1 -4.62127156e-01 -1.88466710e-04 -7.07692025e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.053949220 0.032221132 0.013387558 0.007320219 -0.034934350 0.001082451 0.053974922 0.032114734 0.013339452 -0.007435813 -0.034792851 0.001039421 0.050107983 0.004939518 -0.042371735 -0.049925918 0.005006341 -0.042314416 -0.000086073 -0.016689152 0.008977789 -0.009867300 -0.000308760 0.019186480 0.009906489 -0.000362288 0.019216222 -0.015477415 0.000412615 0.004209289 0.015415733 0.000362977 0.004200171 0.000003615 0.004214229 -0.001918176 0.000012778 0.007815855 0.001965492 0.053974922 0.023382469 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -269.826363725807 -269.826368189297 -0.000004463490 -269.826368396663 -0.000000207366 -269.826368459934 -0.000000063271 -269.826368464463 -0.000000004529 -269.826368465365 -0.000000000902 -269.826368465464 -0.000000000099 -269.826368465476 -0.000000000012 -269.826368465486 -0.000000000010 -269.826368465482 0.000000000004 -269.826368465 10 2.668324748895e+02 -1.177057103454e+03 3.635741928429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444545 LenY= 2147425879 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. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT770.600S 2025-05-28T10:32:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C H H H H H H -0.023357 0.002958 -0.023057 0.002936 -0.194039 -0.194090 0.168459 0.031888 0.031845 0.050671 0.050715 0.052621 0.042449 -0.00000 -10.33792 -10.33790 -10.33661 -10.33645 -10.31365 -10.30242 -10.30199 -1.07518 -0.87880 -0.85475 -0.74147 -0.68160 -0.65490 -0.59907 -0.58639 -0.55640 -0.51506 -0.50461 -0.45976 -0.42827 -0.40514 -0.38202 -0.32996 -0.30142 -0.00713 0.12721 0.14949 0.17154 0.17649 0.19965 0.20115 0.21298 0.22694 0.23072 0.26254 0.29558 0.32180 0.32555 0.37726 0.42937 0.47004 0.48291 0.52141 0.54003 0.55416 0.56920 0.58596 0.59289 0.59477 0.61692 0.63122 0.63276 0.65691 0.70157 0.71393 0.71752 0.73326 0.74134 0.74649 0.74993 0.76793 0.77484 0.79313 0.79948 0.80911 0.87549 0.88132 0.91844 0.93361 0.98177 1.01630 1.03381 1.13799 1.16667 1.25202 1.38664 1.44005 1.46243 1.52982 1.58884 1.66897 1.67083 1.69425 1.70482 1.71371 1.73225 1.81382 1.81914 1.85004 1.86430 1.88660 1.91905 1.95647 1.97150 1.99058 2.01757 2.03174 2.07763 2.08188 2.08282 2.14064 2.15620 2.19016 2.20554 2.23604 2.23721 2.35889 2.39025 2.42456 2.45890 2.47845 2.49891 2.55637 2.56749 2.64766 2.67221 2.68676 2.74290 2.81298 2.89141 2.90848 2.92146 3.00903 3.01316 3.04532 3.12748 3.17380 3.35377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C H H H H H H 0.043067 -0.088881 0.043071 -0.088882 -0.188321 -0.188321 0.168095 0.038921 0.038922 0.057121 0.057121 0.059906 0.048182 -0.00000 -6.01795663e-01 -2.09591762e-06 -9.57755484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5296 -0.0000 -2.4344 2.8750 -40.3908 -38.9016 -43.8294 0.0000 -3.1357 0.0000 0.6498 2.1390 -2.7888 0.0000 -3.1357 0.0000 -6.0561 0.0000 -8.1741 -3.0797 -0.0000 -5.7701 -2.9229 -0.0000 -7.3873 -0.0000 -271.1132 -230.2298 -145.4427 -0.0000 -11.5160 0.0001 0.0001 -7.1603 -0.0000 -84.8928 -66.8788 -69.0104 -0.0000 -6.9315 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (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 -269.8263685 4.927E-9 1.179E-4 1.5902783,-0.403337,-1.1869412,-0.0014519,-0.0019074,-2.6297427 C01 [X(C7H6)] 0.000556 0.760874 0.8369732 0.000113564 0.000185286 0.000056026 -0.000034018 0.000017996 0.000070709 -0.000113474 0.000185176 0.000055129 0.000034374 0.000018584 0.000070138 0.000055026 -0.000420023 -0.000052516 -0.000054739 -0.000420750 -0.000051650 -0.000000772 0.000059639 0.000000916 -0.000009543 -0.000004499 -0.000048980 0.000009455 -0.000004554 -0.000048802 -0.000001159 0.000158343 -0.000005650 0.000001195 0.000158265 -0.000005669 0.000000056 0.000051667 0.000002161 0.000000034 0.000014870 -0.000041812 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.7067,-.6172,-.7852;-.7414,-.7997,.6996;.7058,-.6182,-.7852;.7403,-.8008,.6996;-1.1386,.578,-.0923;1.1394,.5764,-.0923;.0011,1.5768,.0021;-1.4555,-1.2759,1.3767;1.4538,-1.278,1.3766;-2.1846,.8668,.0494;2.1859,.8637,.0494;.0016,2.246,-.8745;.0016,2.1931,.914; Gaussian 16 GINC-N1848 HUILINGS TitleCard Required ES64L-G16RevA.03 33 C1[X(C7H6)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:-.7067,-.6172,-.7852;-.7414,-.7997,.6996;.7058,-.6182,-.7852;.7403,-.8008,.6996;-1.1386,.578,-.0923;1.1394,.5764,-.0923;.0011,1.5768,.0021;-1.4555,-1.2759,1.3767;1.4538,-1.278,1.3766;-2.1846,.8668,.0494;2.1859,.8637,.0494;.0016,2.246,-.8745;.0016,2.1931,.914; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/9223489.1.pod_smp.q/Gau-2810.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 2 3 5 4 5 8 4 6 6 9 7 10 7 11 12 13 1.4964 1.4125 1.4475 1.4817 1.638 1.0932 1.4964 1.4475 1.638 1.0932 1.5184 1.0944 1.5184 1.0944 1.1028 1.1007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 3 1 1 4 4 5 1 1 2 2 2 3 6 1 1 2 2 7 3 3 4 4 7 5 5 5 6 6 12 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 3 5 4 8 5 8 8 4 6 3 6 9 9 9 7 10 7 10 10 7 11 7 11 11 6 12 13 12 13 13 91.3251 107.3962 88.6748 133.0621 104.0687 130.7628 120.4906 91.3253 107.3964 88.6748 104.0687 130.763 133.062 120.4905 110.4211 124.406 109.9521 113.0247 122.4022 110.4212 124.406 109.952 113.0246 122.4023 97.2072 110.4952 114.8423 110.4953 114.8423 108.5848 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|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 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 2 2 5 5 3 3 1 1 1 5 5 5 8 8 8 4 4 8 8 1 1 1 1 2 2 9 9 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 11 11 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 3 3 3 3 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 8 4 6 4 6 7 10 3 6 9 3 6 9 3 6 9 7 10 7 10 2 9 7 11 7 11 7 11 6 12 13 6 12 13 6 12 13 5 12 13 5 12 13 5 12 13 -0.0001 -150.7261 0.0001 -66.8979 66.8977 -0.0003 17.1615 178.6079 0.0001 53.0971 -151.8566 -53.0971 -0.0001 155.0462 151.8566 -155.0463 -0.0001 -23.9774 -164.6648 134.256 -6.4314 -0.0001 150.7263 -17.1611 -178.6079 23.9776 164.6648 -134.256 6.4313 -25.2014 89.8883 -146.8825 36.5921 151.6818 -85.0891 172.9143 -71.996 51.2331 25.2012 -89.8884 146.8824 -36.5921 -151.6817 85.0891 -172.914 71.9964 -51.2329 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|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|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. 0.00884 0.01043 0.01461 0.01555 0.01950 0.03106 0.04066 0.04406 0.04462 0.04645 0.05124 0.05683 0.05850 0.06086 0.06276 0.09826 0.10132 0.13699 0.15902 0.17745 0.20329 0.22689 0.24280 0.24871 0.27584 0.29423 0.33797 0.34357 0.36011 0.36064 0.36069 0.36141 0.40384 Angle between quadratic step and forces= 44.11 degrees. 1 2 0.00047630 0.00000039 0.00000054 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.82786 2.66916 2.73542 2.79996 3.09535 2.06594 2.82785 2.73542 3.09536 2.06594 2.86930 2.06804 2.86930 2.06804 2.08394 2.07996 1.59392 1.87442 1.54767 2.32237 1.81634 2.28224 2.10296 1.59393 1.87442 1.54767 1.81634 2.28224 2.32237 2.10296 1.92721 2.17129 1.91903 1.97265 2.13632 1.92721 2.17129 1.91902 1.97265 2.13632 1.69659 1.92851 2.00438 1.92851 2.00438 1.89516 -0.00000 -2.63067 0.00000 -1.16759 1.16759 -0.00000 0.29952 3.11730 0.00000 0.92672 -2.65040 -0.92672 -0.00000 2.70607 2.65040 -2.70607 -0.00000 -0.41849 -2.87394 2.34321 -0.11225 -0.00000 2.63067 -0.29952 -3.11730 0.41849 2.87394 -2.34321 0.11225 -0.43985 1.56885 -2.56358 0.63865 2.64735 -1.48508 3.01792 -1.25657 0.89419 0.43984 -1.56885 2.56358 -0.63865 -2.64734 1.48509 -3.01792 1.25657 -0.89418 -0.00001 -0.00011 -0.00014 0.00002 -0.00003 -0.00002 -0.00001 -0.00014 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00008 0.00003 0.00005 -0.00009 -0.00001 0.00008 0.00003 0.00005 -0.00009 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00006 -0.00000 -0.00005 -0.00002 0.00005 0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00002 0.00004 0.00001 0.00007 0.00000 0.00002 -0.00003 0.00006 0.00002 -0.00004 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00041 -0.00060 0.00033 -0.00035 -0.00008 0.00010 -0.00060 -0.00036 -0.00008 0.00014 0.00013 0.00014 0.00013 0.00009 -0.00006 0.00013 0.00014 -0.00013 -0.00055 -0.00003 0.00038 0.00005 0.00013 0.00014 -0.00013 -0.00003 0.00038 -0.00054 0.00005 -0.00019 0.00132 0.00016 0.00137 -0.00151 -0.00019 0.00132 0.00016 0.00137 -0.00151 -0.00013 0.00013 0.00017 0.00013 0.00017 -0.00041 0.00000 0.00033 -0.00000 0.00002 -0.00001 0.00000 0.00029 -0.00130 -0.00000 -0.00022 0.00076 0.00022 0.00000 0.00098 -0.00076 -0.00097 0.00000 0.00006 0.00072 0.00102 0.00167 0.00000 -0.00033 -0.00029 0.00130 -0.00007 -0.00072 -0.00102 -0.00167 -0.00038 -0.00026 -0.00057 -0.00016 -0.00003 -0.00035 0.00055 0.00068 0.00036 0.00039 0.00026 0.00058 0.00016 0.00003 0.00035 -0.00056 -0.00068 -0.00036 0.00010 -0.00041 -0.00060 0.00033 -0.00035 -0.00008 0.00010 -0.00060 -0.00036 -0.00008 0.00014 0.00013 0.00014 0.00013 0.00009 -0.00006 0.00013 0.00014 -0.00013 -0.00055 -0.00003 0.00038 0.00005 0.00013 0.00014 -0.00013 -0.00003 0.00038 -0.00054 0.00005 -0.00019 0.00132 0.00016 0.00137 -0.00151 -0.00019 0.00132 0.00016 0.00137 -0.00151 -0.00013 0.00013 0.00017 0.00013 0.00017 -0.00041 0.00000 0.00033 -0.00000 0.00002 -0.00001 0.00000 0.00029 -0.00130 -0.00000 -0.00022 0.00076 0.00022 0.00000 0.00098 -0.00076 -0.00097 0.00000 0.00006 0.00072 0.00102 0.00167 0.00000 -0.00033 -0.00029 0.00130 -0.00007 -0.00072 -0.00102 -0.00167 -0.00038 -0.00026 -0.00057 -0.00016 -0.00003 -0.00035 0.00055 0.00068 0.00036 0.00039 0.00026 0.00058 0.00016 0.00003 0.00035 -0.00055 -0.00068 -0.00036 2.82796 2.66874 2.73482 2.80029 3.09500 2.06586 2.82796 2.73482 3.09500 2.06586 2.86944 2.06817 2.86944 2.06817 2.08403 2.07990 1.59406 1.87456 1.54754 2.32183 1.81631 2.28262 2.10301 1.59406 1.87456 1.54754 1.81631 2.28262 2.32183 2.10301 1.92702 2.17261 1.91919 1.97402 2.13481 1.92702 2.17261 1.91919 1.97402 2.13481 1.69645 1.92864 2.00454 1.92864 2.00454 1.89475 -0.00000 -2.63034 0.00000 -1.16757 1.16757 -0.00000 0.29981 3.11600 0.00000 0.92650 -2.64964 -0.92650 0.00000 2.70704 2.64964 -2.70704 0.00000 -0.41842 -2.87322 2.34423 -0.11057 -0.00000 2.63034 -0.29981 -3.11600 0.41842 2.87322 -2.34423 0.11057 -0.44023 1.56859 -2.56416 0.63849 2.64732 -1.48543 3.01847 -1.25589 0.89455 0.44023 -1.56859 2.56416 -0.63849 -2.64732 1.48543 -3.01847 1.25589 -0.89455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000040 0.002390 0.000476 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.963043e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 135 A 128 A 128 217 135 24 24 276.8295607343 13 13 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0054934778 0.000000 1.496437 0.000000 1.412458 2.081374 0.000000 2.081376 1.481673 1.496436 0.000000 1.447522 1.637990 2.304977 2.461359 0.000000 2.304978 2.461361 1.447521 1.637994 2.278016 0.000000 2.436087 2.585693 2.436085 2.585693 1.518370 1.518367 0.000000 2.380875 1.093246 3.126950 2.346447 2.386507 3.510394 3.485635 0.000000 3.126952 2.346449 2.380873 1.093246 3.510391 2.386510 3.485634 2.909299 0.000000 2.254587 2.298450 3.355038 3.429067 1.094361 3.339710 2.298671 2.623821 4.427130 0.000000 3.355040 3.429069 2.254586 2.298453 3.339710 1.094361 2.298670 4.427131 2.623821 4.370485 0.000000 2.950885 3.508031 2.950885 3.508033 2.166584 2.166583 1.102775 4.426630 4.426631 2.745064 2.745066 0.000000 3.359611 3.091136 3.359609 3.091135 2.218364 2.218362 1.100665 3.791017 3.791015 2.699293 2.699291 1.789207 0.000000 C7H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nC0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;/rC:.5284,.7062,.9084;.9693,.7408,-.5212;.5284,-.7062,.9084;.9693,-.7408,-.5212;-.526,1.139,.016;-.526,-1.139,.016;-1.4934,0,-.2526;1.5577,1.4546,-1.1039;1.5577,-1.4547,-1.1039;-.7846,2.1852,-.1741;-.7846,-2.1852,-.1741;-2.3064,0,.4925;-1.9397,0,-1.2588; 4.9821931 4.6283991 3.4126089 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 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= 135 135 135 135 135 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -269.826368465483 -269.826368465 1 2.668324745764e+02 -1.177057103943e+03 3.635741936450e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147444545 LenY= 2147425879 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. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 3826 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=75826333. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.94D-15 2.38D-09 XBig12= 4.90D+01 5.05D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.94D-15 2.38D-09 XBig12= 1.01D+01 6.75D-01. 39 vectors produced by pass 2 Test12= 5.94D-15 2.38D-09 XBig12= 3.31D-01 1.24D-01. 39 vectors produced by pass 3 Test12= 5.94D-15 2.38D-09 XBig12= 4.53D-03 1.73D-02. 39 vectors produced by pass 4 Test12= 5.94D-15 2.38D-09 XBig12= 4.21D-05 1.19D-03. 39 vectors produced by pass 5 Test12= 5.94D-15 2.38D-09 XBig12= 2.35D-07 7.25D-05. 31 vectors produced by pass 6 Test12= 5.94D-15 2.38D-09 XBig12= 1.24D-09 6.07D-06. 10 vectors produced by pass 7 Test12= 5.94D-15 2.38D-09 XBig12= 7.30D-12 5.39D-07. 3 vectors produced by pass 8 Test12= 5.94D-15 2.38D-09 XBig12= 3.63D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.435 0.000 74.306 -1.385 0.000 55.446 73.891 0.000 95.731 -0.967 0.000 76.945 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT480.900S 2025-05-28T10:33:03.000 -10.33792 -10.33790 -10.33661 -10.33645 -10.31365 -10.30242 -10.30199 -1.07518 -0.87880 -0.85475 -0.74147 -0.68160 -0.65490 -0.59907 -0.58639 -0.55640 -0.51506 -0.50461 -0.45976 -0.42827 -0.40514 -0.38202 -0.32996 -0.30142 -0.00713 0.12721 0.14949 0.17154 0.17649 0.19965 0.20115 0.21298 0.22694 0.23072 0.26254 0.29558 0.32180 0.32555 0.37726 0.42937 0.47004 0.48291 0.52141 0.54003 0.55416 0.56920 0.58596 0.59289 0.59477 0.61692 0.63122 0.63276 0.65691 0.70157 0.71393 0.71752 0.73326 0.74134 0.74649 0.74993 0.76793 0.77484 0.79313 0.79948 0.80911 0.87549 0.88132 0.91844 0.93361 0.98177 1.01630 1.03381 1.13799 1.16667 1.25202 1.38664 1.44005 1.46243 1.52982 1.58884 1.66897 1.67083 1.69425 1.70482 1.71371 1.73225 1.81382 1.81914 1.85004 1.86430 1.88660 1.91905 1.95647 1.97150 1.99058 2.01757 2.03174 2.07763 2.08188 2.08282 2.14064 2.15620 2.19016 2.20554 2.23604 2.23721 2.35889 2.39025 2.42456 2.45890 2.47845 2.49891 2.55637 2.56749 2.64766 2.67221 2.68676 2.74290 2.81298 2.89141 2.90848 2.92146 3.00903 3.01316 3.04532 3.12748 3.17380 3.35377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C H H H H H H 0.043067 -0.088881 0.043071 -0.088882 -0.188321 -0.188321 0.168095 0.038921 0.038922 0.057121 0.057121 0.059906 0.048182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.043067 -0.049959 0.043071 -0.049961 -0.131200 -0.131200 0.276182 0.00000 -6.01795565e-01 -1.94755407e-06 -9.57755515e-01 6.44346164e+01 1.06549798e-04 7.43064871e+01 -1.38547170e+00 6.13545730e-05 5.54457271e+01 -20.6022 0.0005 0.0007 0.0009 15.6374 19.2166 391.0290 529.9179 597.9279 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 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 391.0289 529.9176 597.9256 638.4232 649.9134 769.5057 798.4281 868.2433 904.1695 913.1089 936.9241 957.2015 981.4696 982.3758 1026.7125 1049.6432 1069.3057 1117.9328 1169.7306 1174.3267 1240.8926 1283.4652 1299.7690 1370.2357 1376.8341 1436.6879 1469.5051 3068.8544 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