Gaussian 16 GINC-C201-32 UVIQOSKI indole optimizacionminimo ES64L-G16RevC.01 17-Oct-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 29 CS[SG(C8H7N)] CS[SG(C8H7N)] RB3LYP Gen FOpt #B3LYP/GEN Opt=(CalcFC) Integral=UltraFineGrid POP=None 110.0923 0 1 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/649658/uviqoski.AZPmv3zvQA/Gau-1170257.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/649658/uviqoski.AZPmv3zvQA/" NProcShared=64 Mem=211Gb Chk=indole.chk #B3LYP/GEN Opt=(CalcFC) Integral=UltraFineGrid POP=None 1/10=4,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3 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=4/3(-5) 2/9=110/2 99/9=1/99 indole optimizacion minimo Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 14 2 6 7 3 15 4 9 5 10 6 11 12 8 13 15 16 15 1.4851 1.4347 1.3654 1.4347 1.3654 1.3559 1.0996 1.4433 1.1003 1.3559 1.1003 1.0996 1.5064 1.0873 1.5064 1.07 1.0873 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 7 7 15 2 2 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 6 7 7 3 15 15 4 9 9 5 10 10 6 11 11 5 12 12 8 13 13 15 16 16 8 14 14 118.713 108.9272 132.3598 118.713 108.9272 132.3598 119.7045 118.3181 121.9773 121.5825 121.0302 117.3873 121.5825 117.3873 121.0302 119.7045 118.3181 121.9773 109.1737 128.4068 122.4196 103.7983 128.1009 128.1009 109.1737 128.4068 122.4196 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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 15 15 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 1 1 13 13 7 7 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 3 15 3 15 5 12 5 12 8 13 8 13 4 9 4 9 8 14 8 14 5 10 5 10 6 11 6 11 1 12 1 12 15 16 15 16 2 14 2 14 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 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 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00826 0.01078 0.01492 0.01557 0.01798 0.01911 0.01915 0.02191 0.02832 0.02957 0.03299 0.04083 0.08987 0.09646 0.10204 0.11006 0.11088 0.12227 0.12250 0.16480 0.17526 0.18632 0.19306 0.21009 0.22911 0.26834 0.30782 0.32646 0.32894 0.33343 0.33411 0.33635 0.35870 0.36186 0.36981 0.39853 0.40325 0.40998 0.46216 0.54031 0.54978 -8.41811794e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.69151 2.66087 2.71928 2.64693 2.61232 2.63102 2.05369 2.67001 2.05260 2.62841 2.05268 2.05356 2.59254 2.04280 2.61652 2.04272 1.90305 2.07306 1.86568 2.34444 2.13582 1.87056 2.27680 2.05004 2.12034 2.11281 2.11523 2.08361 2.08435 2.11371 2.08076 2.08872 2.07850 2.10114 2.10354 1.86927 2.21684 2.19707 1.91151 2.26944 2.10223 1.90776 2.18979 2.18564 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 -0.00004 -0.00019 -0.00008 -0.00007 -0.00016 -0.00001 -0.00006 -0.00001 -0.00016 -0.00001 -0.00001 0.00028 0.00001 -0.00011 -0.00006 0.00027 -0.00001 0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00002 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 0.00001 -0.00006 -0.00075 -0.00017 -0.00005 -0.00009 -0.00007 -0.00013 -0.00007 -0.00010 -0.00007 -0.00006 0.00039 -0.00001 -0.00023 -0.00003 0.00024 -0.00015 0.00016 -0.00002 0.00012 -0.00005 -0.00007 -0.00004 0.00000 0.00003 -0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00003 -0.00003 0.00014 -0.00011 -0.00004 0.00042 -0.00038 -0.00004 -0.00016 0.00020 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 -0.00005 0.00012 0.00008 0.00008 -0.00016 -0.00028 0.00009 0.00012 0.00007 -0.00026 0.00007 0.00007 0.00034 0.00003 -0.00003 -0.00014 0.00046 0.00011 -0.00002 -0.00009 -0.00026 0.00005 0.00021 0.00020 -0.00036 0.00015 -0.00003 0.00023 -0.00021 -0.00003 -0.00018 0.00021 0.00000 -0.00024 0.00023 -0.00001 0.00033 -0.00031 -0.00016 -0.00006 0.00023 0.00015 0.00019 -0.00034 -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 -0.00004 0.00006 -0.00067 -0.00009 -0.00021 -0.00037 0.00002 -0.00001 -0.00001 -0.00036 -0.00000 0.00000 0.00073 0.00002 -0.00025 -0.00017 0.00071 -0.00004 0.00014 -0.00010 -0.00014 0.00000 0.00014 0.00017 -0.00035 0.00019 -0.00003 0.00021 -0.00018 -0.00001 -0.00018 0.00019 0.00005 -0.00025 0.00020 -0.00004 0.00047 -0.00043 -0.00021 0.00036 -0.00015 0.00010 0.00003 -0.00014 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 2.69147 2.66094 2.71861 2.64684 2.61211 2.63065 2.05370 2.67000 2.05260 2.62805 2.05268 2.05356 2.59326 2.04282 2.61626 2.04255 1.90376 2.07302 1.86582 2.34434 2.13568 1.87056 2.27694 2.05021 2.11998 2.11299 2.11520 2.08382 2.08417 2.11371 2.08057 2.08890 2.07855 2.10089 2.10374 1.86923 2.21731 2.19665 1.91131 2.26980 2.10208 1.90786 2.18982 2.18550 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000059 0.000770 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.196665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 14 2 6 7 3 15 4 9 5 10 6 11 12 8 13 15 16 15 1.4243 1.4081 1.439 1.4007 1.3824 1.3923 1.0868 1.4129 1.0862 1.3909 1.0862 1.0867 1.3719 1.081 1.3846 1.081 1.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 7 7 15 2 2 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 6 7 7 3 15 15 4 9 9 5 10 10 6 11 11 5 12 12 8 13 13 15 16 16 8 14 14 118.7778 106.8955 134.3267 122.3737 107.175 130.4513 117.4588 121.4864 121.0549 121.1936 119.3821 119.4243 121.1069 119.2185 119.6746 119.0892 120.3867 120.5241 107.1013 127.0156 125.8831 109.5217 130.0294 120.4489 109.3065 125.4655 125.228 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 15 15 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 1 1 13 13 7 7 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 3 15 3 15 5 12 5 12 8 13 8 13 4 9 4 9 8 14 8 14 5 10 5 10 6 11 6 11 1 12 1 12 15 16 15 16 2 14 2 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -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|-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 (5D, 7F) 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.485072 0.000000 2.512169 1.434696 0.000000 2.822822 2.413486 1.355947 0.000000 2.413486 2.822822 2.443691 1.443304 0.000000 1.434696 2.512169 2.863592 2.443691 1.355947 0.000000 1.365361 2.320573 3.653952 4.166945 3.733847 2.561696 0.000000 2.341884 2.341884 3.762417 4.690294 4.690294 3.762417 1.506385 0.000000 3.504675 2.182705 1.099604 2.151034 3.454567 3.963177 4.503055 4.296618 0.000000 3.921345 3.424938 2.141841 1.100316 2.180568 3.408713 5.267259 5.744188 2.505502 0.000000 3.424938 3.921345 3.408713 2.180568 1.100316 2.141841 4.682116 5.744188 4.325464 2.455602 0.000000 2.182705 3.504675 3.963177 3.454567 2.151034 1.099604 2.876561 4.296618 5.062748 4.325464 2.505502 0.000000 2.211568 3.384748 4.663517 5.014202 4.331442 3.014713 1.087318 2.282034 5.560876 6.104832 5.139338 2.922500 0.000000 3.384748 2.211568 3.014713 4.331442 5.014202 4.663517 3.415208 2.282034 2.922500 5.139338 6.104832 5.560876 4.420986 0.000000 2.320573 1.365361 2.561696 3.733847 4.166945 3.653952 2.370826 1.506385 2.876561 4.682116 5.267259 4.503055 3.415208 1.087318 0.000000 3.373776 3.373776 4.769324 5.749911 5.749911 4.769324 2.324489 1.070000 5.199555 6.793311 6.793311 5.199555 2.750599 2.750599 2.324489 0.000000 C8H7N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 3.6848360 1.6033868 1.1172407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.424285 0.000000 2.475262 1.400694 0.000000 2.805493 2.387225 1.392275 0.000000 2.412792 2.770151 2.443858 1.412908 0.000000 1.408073 2.437663 2.852596 2.441614 1.390893 0.000000 1.438981 2.300119 3.643326 4.212740 3.819167 2.623915 0.000000 2.261384 2.256933 3.631237 4.593208 4.603133 3.655626 1.371912 0.000000 3.463153 2.175569 1.086763 2.163457 3.433008 3.939357 4.472455 4.173392 0.000000 3.891495 3.376940 2.145270 1.086191 2.164260 3.416057 5.297081 5.620836 2.485859 0.000000 3.399449 3.856194 3.416661 2.162073 1.086234 2.147193 4.746351 5.636206 4.316731 2.476761 0.000000 2.170615 3.430074 3.939250 3.427592 2.156582 1.086695 2.964672 4.217324 5.026002 4.312207 2.480603 0.000000 2.261019 3.350145 4.648556 5.055420 4.421212 3.077046 1.081002 2.188430 5.525534 6.138651 5.211444 3.031512 0.000000 3.233529 2.130867 2.885933 4.232626 4.881363 4.501021 3.217387 2.130705 2.842448 5.018284 5.963099 5.398743 4.223387 0.000000 2.258841 1.382381 2.526946 3.724664 4.131365 3.581817 2.251397 1.384601 2.867930 4.647794 5.216560 4.429452 3.293654 1.007053 0.000000 3.324931 3.272836 4.601799 5.642261 5.683463 4.702374 2.226718 1.080961 5.012465 6.649769 6.712274 5.181404 2.701205 2.515673 2.145359 0.000000 C8H7N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 3.8694189 1.6277874 1.1457804 = 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A") (A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=290236377. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.01D-14 1.96D-09 XBig12= 2.82D-01 1.79D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.01D-14 1.96D-09 XBig12= 7.90D-02 9.48D-02. 45 vectors produced by pass 2 Test12= 1.01D-14 1.96D-09 XBig12= 8.42D-04 5.61D-03. 45 vectors produced by pass 3 Test12= 1.01D-14 1.96D-09 XBig12= 3.30D-06 2.31D-04. 45 vectors produced by pass 4 Test12= 1.01D-14 1.96D-09 XBig12= 8.23D-09 1.39D-05. 43 vectors produced by pass 5 Test12= 1.01D-14 1.96D-09 XBig12= 1.18D-11 5.39D-07. 16 vectors produced by pass 6 Test12= 1.01D-14 1.96D-09 XBig12= 9.21D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 284 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 7 1 -0.042314137 0.042744510 -0.000000000 0.030431217 0.022261251 -0.000000000 -0.021826832 -0.042727058 -0.000000000 0.025390602 0.027618109 -0.000000000 -0.020442020 0.028863046 -0.000000000 0.011385613 -0.029618872 -0.000000000 -0.049363911 -0.095153790 -0.000000000 0.024232726 0.108148234 -0.000000000 0.007263482 0.002612175 -0.000000000 0.002035076 -0.009553597 -0.000000000 -0.002722328 -0.008772641 -0.000000000 -0.008107995 0.001458142 -0.000000000 -0.003120853 0.001513323 -0.000000000 0.051645434 0.022517054 -0.000000000 0.006165028 -0.066205678 -0.000000000 -0.010651102 -0.005704209 -0.000000000 0.108148234 0.029875274 10 -363.837839312 PT1922.300S 2022-10-17T13:26:10.000 1-A'. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -363.8378393 7.589E-9 1.189E-4 CS [SG(C8H7N1)] -0.7636744 0.3714897 0. 0.000022449 -0.000139880 -0.000000000 -0.000071907 -0.000053884 -0.000000000 0.000170966 0.000120308 -0.000000000 -0.000050760 -0.000142169 -0.000000000 0.000040655 -0.000131666 -0.000000000 -0.000103997 0.000122290 -0.000000000 0.000206010 0.000414067 -0.000000000 -0.000272130 -0.000197883 -0.000000000 0.000006079 -0.000029203 -0.000000000 0.000020249 0.000003605 -0.000000000 -0.000020048 0.000002342 -0.000000000 -0.000005071 -0.000018801 -0.000000000 -0.000006760 -0.000033302 -0.000000000 -0.000251027 -0.000091404 -0.000000000 0.000346266 0.000107311 -0.000000000 -0.000030973 0.000068269 -0.000000000 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 16 GINC-C201-32 UVIQOSKI indole frequency and population ES64L-G16RevC.01 17-Oct-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 CS[SG(C8H7N)] RB3LYP Gen Freq #B3LYP/ChkBasis Freq=NoRaman POP=NBORead Integral=UltraFineGrid #geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; NProcShared=64 Mem=211Gb Chk=indole.chk #B3LYP/ChkBasis Freq=NoRaman POP=NBORead Integral=UltraFineGrid #geom= 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,71=2,74=-5,75=-5,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 indole frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "indole.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 14 2 6 7 3 15 4 9 5 10 6 11 12 8 13 15 16 15 1.4243 1.4081 1.439 1.4007 1.3824 1.3923 1.0868 1.4129 1.0862 1.3909 1.0862 1.0867 1.3719 1.081 1.3846 1.081 1.0071 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 7 7 15 2 2 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 6 7 7 3 15 15 4 9 9 5 10 10 6 11 11 5 12 12 8 13 13 15 16 16 8 14 14 118.7778 106.8955 134.3267 122.3737 107.175 130.4513 117.4588 121.4864 121.0549 121.1936 119.3821 119.4243 121.1069 119.2185 119.6746 119.0892 120.3867 120.5241 107.1013 127.0156 125.8831 109.5217 130.0294 120.4489 109.3065 125.4655 125.228 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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 15 15 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 1 1 13 13 7 7 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 3 15 3 15 5 12 5 12 8 13 8 13 4 9 4 9 8 14 8 14 5 10 5 10 6 11 6 11 1 12 1 12 15 16 15 16 2 14 2 14 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 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. 0.00282 0.01104 0.01254 0.01585 0.01632 0.01822 0.01970 0.01995 0.02348 0.02848 0.03010 0.03594 0.04707 0.09685 0.10682 0.10862 0.10968 0.11147 0.12174 0.12270 0.16628 0.19259 0.19272 0.22035 0.23251 0.26822 0.31974 0.34245 0.35597 0.35935 0.36089 0.36147 0.37352 0.37688 0.39343 0.40303 0.41198 0.43043 0.46805 0.48506 0.49685 0.51571 Angle between quadratic step and forces= 30.40 degrees. 1 2 0.00017655 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.69151 2.66087 2.71928 2.64693 2.61232 2.63102 2.05369 2.67001 2.05260 2.62841 2.05268 2.05356 2.59254 2.04280 2.61652 2.04272 1.90305 2.07306 1.86568 2.34444 2.13582 1.87056 2.27680 2.05004 2.12034 2.11281 2.11523 2.08361 2.08435 2.11371 2.08076 2.08872 2.07850 2.10114 2.10354 1.86927 2.21684 2.19707 1.91151 2.26944 2.10223 1.90776 2.18979 2.18564 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 -0.00004 -0.00019 -0.00008 -0.00007 -0.00016 -0.00001 -0.00006 -0.00001 -0.00016 -0.00001 -0.00001 0.00028 0.00001 -0.00011 -0.00006 0.00027 -0.00001 0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00002 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 0.00000 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 0.00005 -0.00065 -0.00010 -0.00024 -0.00043 0.00001 -0.00002 -0.00002 -0.00042 -0.00001 -0.00001 0.00071 0.00002 -0.00027 -0.00018 0.00056 -0.00005 0.00013 -0.00008 -0.00015 0.00001 0.00014 0.00017 -0.00037 0.00021 -0.00002 0.00022 -0.00019 -0.00000 -0.00019 0.00020 0.00006 -0.00026 0.00021 -0.00005 0.00049 -0.00044 -0.00019 0.00039 -0.00020 0.00010 0.00002 -0.00012 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 0.00005 -0.00065 -0.00010 -0.00024 -0.00043 0.00001 -0.00002 -0.00002 -0.00042 -0.00001 -0.00001 0.00071 0.00002 -0.00027 -0.00018 0.00056 -0.00005 0.00013 -0.00008 -0.00015 0.00001 0.00014 0.00017 -0.00037 0.00021 -0.00002 0.00022 -0.00019 -0.00000 -0.00019 0.00020 0.00006 -0.00026 0.00021 -0.00005 0.00049 -0.00044 -0.00019 0.00039 -0.00020 0.00010 0.00002 -0.00012 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 2.69148 2.66092 2.71863 2.64683 2.61208 2.63059 2.05369 2.66999 2.05259 2.62799 2.05267 2.05355 2.59325 2.04282 2.61625 2.04254 1.90362 2.07301 1.86581 2.34436 2.13567 1.87057 2.27694 2.05021 2.11996 2.11301 2.11521 2.08383 2.08415 2.11371 2.08056 2.08891 2.07856 2.10088 2.10375 1.86922 2.21733 2.19663 1.91132 2.26983 2.10203 1.90786 2.18981 2.18552 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000059 0.000763 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.050351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 14 2 6 7 3 15 4 9 5 10 6 11 12 8 13 15 16 15 1.4243 1.4081 1.439 1.4007 1.3824 1.3923 1.0868 1.4129 1.0862 1.3909 1.0862 1.0867 1.3719 1.081 1.3846 1.081 1.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 8 7 7 15 2 2 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 15 15 15 6 7 7 3 15 15 4 9 9 5 10 10 6 11 11 5 12 12 8 13 13 15 16 16 8 14 14 118.7778 106.8955 134.3267 122.3737 107.175 130.4513 117.4588 121.4864 121.0549 121.1936 119.3821 119.4243 121.1069 119.2185 119.6746 119.0892 120.3867 120.5241 107.1013 127.0156 125.8831 109.5217 130.0294 120.4489 109.3065 125.4655 125.228 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 7 2 2 7 7 2 2 6 6 1 1 15 15 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 1 1 13 13 7 7 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 3 15 3 15 5 12 5 12 8 13 8 13 4 9 4 9 8 14 8 14 5 10 5 10 6 11 6 11 1 12 1 12 15 16 15 16 2 14 2 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 -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|-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 0.000000 1.424285 0.000000 2.475262 1.400694 0.000000 2.805493 2.387225 1.392275 0.000000 2.412792 2.770151 2.443858 1.412908 0.000000 1.408073 2.437663 2.852596 2.441614 1.390893 0.000000 1.438981 2.300119 3.643326 4.212740 3.819167 2.623915 0.000000 2.261384 2.256933 3.631237 4.593208 4.603133 3.655626 1.371912 0.000000 3.463153 2.175569 1.086763 2.163457 3.433008 3.939357 4.472455 4.173392 0.000000 3.891495 3.376940 2.145270 1.086191 2.164260 3.416057 5.297081 5.620836 2.485859 0.000000 3.399449 3.856194 3.416661 2.162073 1.086234 2.147193 4.746351 5.636206 4.316731 2.476761 0.000000 2.170615 3.430074 3.939250 3.427592 2.156582 1.086695 2.964672 4.217324 5.026002 4.312207 2.480603 0.000000 2.261019 3.350145 4.648556 5.055420 4.421212 3.077046 1.081002 2.188430 5.525534 6.138651 5.211444 3.031512 0.000000 3.233529 2.130867 2.885933 4.232626 4.881363 4.501021 3.217387 2.130705 2.842448 5.018284 5.963099 5.398743 4.223387 0.000000 2.258841 1.382381 2.526946 3.724664 4.131365 3.581817 2.251397 1.384601 2.867930 4.647794 5.216560 4.429452 3.293654 1.007053 0.000000 3.324931 3.272836 4.601799 5.642261 5.683463 4.702374 2.226718 1.080961 5.012465 6.649769 6.712274 5.181404 2.701205 2.515673 2.145359 0.000000 C8H7N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 3.8694189 1.6277874 1.1457804 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A") (A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 1 -363.837839312 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=290236377. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.01D-14 1.96D-09 XBig12= 1.86D+02 8.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.01D-14 1.96D-09 XBig12= 3.29D+01 1.36D+00. 48 vectors produced by pass 2 Test12= 1.01D-14 1.96D-09 XBig12= 3.13D-01 1.05D-01. 48 vectors produced by pass 3 Test12= 1.01D-14 1.96D-09 XBig12= 9.41D-04 5.41D-03. 48 vectors produced by pass 4 Test12= 1.01D-14 1.96D-09 XBig12= 1.40D-06 1.48D-04. 44 vectors produced by pass 5 Test12= 1.01D-14 1.96D-09 XBig12= 1.04D-09 5.57D-06. 10 vectors produced by pass 6 Test12= 1.01D-14 1.96D-09 XBig12= 1.11D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 1.01D-14 1.96D-09 XBig12= 1.36D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 99.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1020.500S 2022-10-17T13:26:31.000 -14.38369 -10.22334 -10.22075 -10.19061 -10.18589 -10.18528 -10.18522 -10.18045 -10.17803 -0.98373 -0.84090 -0.78520 -0.73817 -0.72011 -0.62691 -0.59815 -0.58463 -0.54237 -0.48643 -0.47378 -0.44092 -0.43271 -0.42403 -0.41500 -0.39576 -0.35956 -0.33981 -0.33687 -0.28243 -0.22752 -0.21095 -0.02096 -0.00416 0.01464 0.01484 0.02066 0.03559 0.03697 0.04147 0.05722 0.05960 0.06422 0.06523 0.08396 0.08749 0.10559 0.10595 0.10966 0.12458 0.13387 0.13627 0.15242 0.15621 0.16339 0.16466 0.17054 0.18137 0.18532 0.18672 0.19617 0.19807 0.20025 0.20032 0.21667 0.22225 0.22914 0.23364 0.23576 0.24417 0.25404 0.25948 0.27029 0.27317 0.27658 0.29483 0.29920 0.30604 0.31449 0.32961 0.34803 0.36441 0.37636 0.39698 0.42778 0.44639 0.50847 0.57353 0.61487 0.67077 0.67175 0.69487 0.71061 0.71746 0.72574 0.73283 0.73697 0.74875 0.75187 0.77246 0.78625 0.79340 0.81188 0.84512 0.88006 0.88451 0.89527 0.91535 0.91958 0.93935 0.95512 0.96647 0.98911 1.01728 1.03317 1.03635 1.09340 1.11282 1.11382 1.16500 1.17218 1.20153 1.21802 1.22585 1.25136 1.28904 1.30545 1.32327 1.35888 1.36577 1.38125 1.38680 1.40442 1.41418 1.43342 1.44054 1.52828 1.57386 1.65008 1.78290 1.81635 1.83649 1.85278 1.88175 1.90797 1.91134 1.93083 1.94361 1.97127 2.00528 2.03198 2.04357 2.04630 2.06616 2.14105 2.15785 2.17837 2.18291 2.24619 2.26681 2.29394 2.36664 2.38228 2.40129 2.40352 2.42128 2.44274 2.46229 2.48632 2.49035 2.51026 2.54751 2.55758 2.56721 2.58430 2.61247 2.64799 2.69371 2.71654 2.74244 2.75417 2.77205 2.77792 2.85320 2.90002 2.98861 3.02927 3.09312 3.15523 3.22319 3.27604 3.27805 3.32649 3.38932 3.51417 3.60000 3.84975 3.88696 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C H H H H H H N H 0.974210 -1.128514 0.160106 -0.368004 0.069321 -0.477742 0.185557 -0.141507 0.116327 0.119800 0.118413 0.123241 0.129533 0.299521 -0.316211 0.135949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 15 C C C C C C C C N 0.974210 -1.128514 0.276433 -0.248204 0.187735 -0.354501 0.315090 -0.005558 -0.016690 0.00000 133.974 -10.728 107.798 0.000 0.000 56.352 211.841 -17.596 186.682 -0.000 -0.000 82.141 -0.0005 -0.0005 -0.0004 1.8232 6.3040 8.0793 215.6521 246.0628 387.0114 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 34 35 36 37 38 39 40 41 42 A"|A"|A"|A'|A"|A'|A"|A"|A'|A"|A"|A'|A"|A"|A"|A'|A'|A"|A"|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A'|A' 215.6516 246.0627 387.0105 403.0815 433.9558 550.3742 583.9927 613.9328 615.4410 727.2016 752.8991 773.5881 787.7427 858.2348 867.7563 883.4314 907.3334 937.9074 977.7794 1034.0998 1090.1508 1110.8609 1142.9567 1174.9314 1224.5458 1268.5771 1300.1210 1375.4476 1385.5104 1450.2890 1486.0365 1527.0410 1555.3095 1622.4950 1663.6776 3177.8814 3183.8872 3194.4459 3205.7560 3254.8890 3274.0684 3690.2760 3.9757 4.3854 1.2723 3.7317 2.7947 6.6290 3.3337 2.6962 6.5242 1.3036 1.2952 5.0403 2.7269 1.4563 1.4561 4.8904 4.1446 1.3655 1.2744 2.1574 1.5403 1.5377 1.4229 1.1232 2.1827 1.5640 2.7284 5.3742 1.7630 2.7887 2.7438 2.7495 4.1103 5.4748 6.3020 1.0854 1.0886 1.0936 1.0969 1.0898 1.1035 1.0804 0.1089 0.1564 0.1123 0.3572 0.3101 1.1831 0.6699 0.5987 1.4560 0.4062 0.4326 1.7772 0.9970 0.6320 0.6460 2.2487 2.0103 0.7077 0.7179 1.3593 1.0785 1.1180 1.0952 0.9135 1.9283 1.4829 2.7172 5.9903 1.9940 3.4559 3.5699 3.7774 5.8581 8.4915 10.2770 6.4583 6.5018 6.5748 6.6418 6.8024 6.9696 8.6691 13.4165 0.0824 71.4706 4.5607 4.1589 0.0762 0.8380 7.5681 1.3607 31.0759 112.3651 2.3779 7.2305 0.0064 3.0008 0.4441 6.7156 2.0713 0.0165 7.4354 8.5728 27.0446 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0.131450 6 0.107554e+01 0.031626 0.072822 7 0.106351e+01 0.026741 0.061573 8 0.105450e+01 0.023046 0.053065 9 0.105408e+01 0.022874 0.052670 0.100000e+01 0.000000 0.000000 0.497800e+08 7.697055 17.723123 0.323069e+06 5.509296 12.685622 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8820 -1.9701 0.0000 2.1585 -47.7898 -42.9426 -58.7839 -2.0788 0.0000 0.0000 2.0490 6.8962 -8.9452 -2.0788 0.0000 0.0000 7.1423 -19.5407 0.0000 8.0139 -6.0896 0.0000 1.2152 -2.6391 0.0000 0.0000 -803.2078 -404.2720 -74.5268 58.5995 0.0000 56.9527 0.0000 0.0000 0.0000 -199.7757 -182.2470 -103.7704 0.0000 0.0000 28.1988 (A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(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' -363.8378393 7.962E-9 1.189E-4 0.1296656 0.1359822 -363.7018571 -363.7009129 -363.738502 3.7144587,2.9360564,-6.6505151,2.3417996,0.,0. CS [SG(C8H7N1)] -0.6099841 -0.5908675 0. -0.1947608 -0.3376227 0. 0.0041708 0.1990168 0. 0. 0. -0.0341384 -0.0449212 0.4903525 0. 0.1454699 0.3885921 0. 0. 0. 0.0543943 0.0712618 -0.0106301 0. -0.1017922 0.1009239 0. 0. 0. -0.1647955 0.0968531 -0.0912186 0. 0.0177012 -0.1076069 0. 0. 0. -0.1697131 -0.0328928 0.1485365 0. 0.0733579 -0.0668767 0. 0. 0. -0.1781359 0.1233452 0.021756 0. -0.0037322 0.1467822 0. 0. 0. -0.1292778 -0.093415 -0.0223566 0. -0.2051878 -0.1188205 0. 0. 0. -0.2347795 0.649283 0.0158483 0. -0.1323312 -0.1836243 0. 0. 0. -0.1380172 -0.1174128 0.0033746 0. -0.0251204 0.0552368 0. 0. 0. 0.1480862 0.015347 0.0823764 0. 0.083087 -0.0768672 0. 0. 0. 0.1452097 0.017561 -0.0815671 0. -0.0797568 -0.0912552 0. 0. 0. 0.1469317 -0.1120694 -0.0164597 0. 0.0117326 0.0590836 0. 0. 0. 0.1364966 -0.0324949 0.0683263 0. 0.0400937 0.0358557 0. 0. 0. 0.1763174 0.1975747 0.0499808 0. 0.0510137 0.1702322 0. 0. 0. 0.3103661 -0.6208961 -0.2935232 0. 0.1323261 -0.4715016 0. 0. 0. -0.2492483 0.0776372 -0.0271734 0. -0.0110322 -0.039171 0. 0. 0. 0.1803037 103.9639731|-0.178015|137.8079427|0.|0.|56.3520913 0.000022414 -0.000139852 -0.000000000 -0.000071908 -0.000053936 -0.000000000 0.000170958 0.000120255 -0.000000000 -0.000050784 -0.000142136 -0.000000000 0.000040693 -0.000131644 -0.000000000 -0.000103995 0.000122233 -0.000000000 0.000206024 0.000414067 -0.000000000 -0.000272157 -0.000197875 -0.000000000 0.000006083 -0.000029197 -0.000000000 0.000020242 0.000003619 -0.000000000 -0.000020046 0.000002354 -0.000000000 -0.000005063 -0.000018796 -0.000000000 -0.000006757 -0.000033303 -0.000000000 -0.000251015 -0.000091399 -0.000000000 0.000346280 0.000107324 -0.000000000 -0.000030970 0.000068285 -0.000000000 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 16 17-Oct-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 CS[SG(C8H7N)] RB3LYP Gen SP #B3LYP/ChkBasis output=wfn Integral=UltraFineGrid POP=None #geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; NProcShared=64 Mem=211Gb Chk=indole.chk #B3LYP/ChkBasis output=wfn Integral=UltraFineGrid POP=None #geom=check 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 99/5=1,6=100,9=1/99 indole wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "indole.chk" Charge = 0 Multiplicity = 1 0.000000 1.424285 0.000000 2.475262 1.400694 0.000000 2.805493 2.387225 1.392275 0.000000 2.412792 2.770151 2.443858 1.412908 0.000000 1.408073 2.437663 2.852596 2.441614 1.390893 0.000000 1.438981 2.300119 3.643326 4.212740 3.819167 2.623915 0.000000 2.261384 2.256933 3.631237 4.593208 4.603133 3.655626 1.371912 0.000000 3.463153 2.175569 1.086763 2.163457 3.433008 3.939357 4.472455 4.173392 0.000000 3.891495 3.376940 2.145270 1.086191 2.164260 3.416057 5.297081 5.620836 2.485859 0.000000 3.399449 3.856194 3.416661 2.162073 1.086234 2.147193 4.746351 5.636206 4.316731 2.476761 0.000000 2.170615 3.430074 3.939250 3.427592 2.156582 1.086695 2.964672 4.217324 5.026002 4.312207 2.480603 0.000000 2.261019 3.350145 4.648556 5.055420 4.421212 3.077046 1.081002 2.188430 5.525534 6.138651 5.211444 3.031512 0.000000 3.233529 2.130867 2.885933 4.232626 4.881363 4.501021 3.217387 2.130705 2.842448 5.018284 5.963099 5.398743 4.223387 0.000000 2.258841 1.382381 2.526946 3.724664 4.131365 3.581817 2.251397 1.384601 2.867930 4.647794 5.216560 4.429452 3.293654 1.007053 0.000000 3.324931 3.272836 4.601799 5.642261 5.683463 4.702374 2.226718 1.080961 5.012465 6.649769 6.712274 5.181404 2.701205 2.515673 2.145359 0.000000 C8H7N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 3.8694189 1.6277874 1.1457804 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A") (A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 2 -363.837839312 PT41S 2022-10-17T13:26:33.000 GINC-C201-32 UVIQOSKI 2022-10-17T00:00:00.000 0 indole wfn 0 1 Version=ES64L-G16RevC.01 HF=-363.8378393 RMSD=7.616e-09 PG=CS [SG(C8H7N1)] 0 -4.2966833773 -1.115015303 -0.16440801 0 -5.720939247 -1.1059611287 -0.16440801 0 -6.4633907474 0.0817717802 -0.16440801 0 -5.7560935016 1.2810051141 -0.16440801 0 -4.3432799152 1.2973264864 -0.16440801 0 -3.6109858721 0.1148170767 -0.16440801 0 -3.8872370546 -2.4945149994 -0.16440801 0 -5.0294999751 -3.2543694159 -0.16440801 0 -7.5501088529 0.0718495153 -0.16440801 0 -6.3006032666 2.2208562825 -0.16440801 0 -3.8240307521 2.2514146661 -0.16440801 0 -2.5245476332 0.1384221637 -0.16440801 0 -2.8745890848 -2.8728129876 -0.16440801 0 -7.0956952904 -2.7340402475 -0.16440801 0 -6.1375314026 -2.4240760858 -0.16440801 0 -5.1499334673 -4.328600757 -0.16440801 Gaussian 16 17-Oct-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 29 CS[SG(C8H7N)] RB3LYP Gen SP #B3LYP/ChkBasis gfinput iop(6/7=3) output=wfx Integral=UltraFineGrid #geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; NProcShared=64 Mem=211Gb Chk=indole.chk #B3LYP/ChkBasis gfinput iop(6/7=3) output=wfx Integral=UltraFineGrid # 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,6=2,11=2,14=-4,24=10,25=1,30=1,67=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 indole wfx and molden orbitals Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "indole.chk" Charge = 0 Multiplicity = 1 0.000000 1.424285 0.000000 2.475262 1.400694 0.000000 2.805493 2.387225 1.392275 0.000000 2.412792 2.770151 2.443858 1.412908 0.000000 1.408073 2.437663 2.852596 2.441614 1.390893 0.000000 1.438981 2.300119 3.643326 4.212740 3.819167 2.623915 0.000000 2.261384 2.256933 3.631237 4.593208 4.603133 3.655626 1.371912 0.000000 3.463153 2.175569 1.086763 2.163457 3.433008 3.939357 4.472455 4.173392 0.000000 3.891495 3.376940 2.145270 1.086191 2.164260 3.416057 5.297081 5.620836 2.485859 0.000000 3.399449 3.856194 3.416661 2.162073 1.086234 2.147193 4.746351 5.636206 4.316731 2.476761 0.000000 2.170615 3.430074 3.939250 3.427592 2.156582 1.086695 2.964672 4.217324 5.026002 4.312207 2.480603 0.000000 2.261019 3.350145 4.648556 5.055420 4.421212 3.077046 1.081002 2.188430 5.525534 6.138651 5.211444 3.031512 0.000000 3.233529 2.130867 2.885933 4.232626 4.881363 4.501021 3.217387 2.130705 2.842448 5.018284 5.963099 5.398743 4.223387 0.000000 2.258841 1.382381 2.526946 3.724664 4.131365 3.581817 2.251397 1.384601 2.867930 4.647794 5.216560 4.429452 3.293654 1.007053 0.000000 3.324931 3.272836 4.601799 5.642261 5.683463 4.702374 2.226718 1.080961 5.012465 6.649769 6.712274 5.181404 2.701205 2.515673 2.145359 0.000000 C8H7N CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0923 AuxInfo=1/0/N:5,4,6,3,7,8,1,2,15/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:16C3C3C3C3C3C3C3C3HHHHHHNH/rB:s1;s2;s3;s4;s1s5;s1;s7;s3;s4;s5;s6;s7;;s2s8s14;s8;/rC:;;;;;;;;;;;;;;;; 3.8694189 1.6277874 1.1457804 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A") (A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 1 -363.837839312 PT39.900S 2022-10-17T13:26:34.000 -14.38369 -10.22334 -10.22076 -10.19061 -10.18589 -10.18528 -10.18522 -10.18045 -10.17803 -0.98373 -0.84090 -0.78520 -0.73817 -0.72011 -0.62691 -0.59815 -0.58463 -0.54237 -0.48643 -0.47378 -0.44092 -0.43271 -0.42403 -0.41500 -0.39576 -0.35956 -0.33981 -0.33687 -0.28243 -0.22752 -0.21095 -0.02096 -0.00416 0.01464 0.01484 0.02066 0.03559 0.03697 0.04147 0.05722 0.05960 0.06422 0.06523 0.08396 0.08749 0.10559 0.10595 0.10966 0.12458 0.13387 0.13627 0.15242 0.15621 0.16339 0.16466 0.17054 0.18137 0.18532 0.18672 0.19617 0.19807 0.20025 0.20032 0.21667 0.22225 0.22914 0.23364 0.23576 0.24417 0.25404 0.25948 0.27029 0.27317 0.27658 0.29483 0.29920 0.30604 0.31449 0.32961 0.34803 0.36441 0.37636 0.39698 0.42778 0.44639 0.50847 0.57353 0.61487 0.67077 0.67175 0.69487 0.71061 0.71746 0.72574 0.73283 0.73697 0.74875 0.75187 0.77246 0.78625 0.79340 0.81188 0.84512 0.88006 0.88451 0.89527 0.91535 0.91958 0.93935 0.95512 0.96647 0.98911 1.01728 1.03317 1.03635 1.09340 1.11282 1.11382 1.16500 1.17218 1.20153 1.21802 1.22585 1.25136 1.28904 1.30545 1.32327 1.35888 1.36577 1.38125 1.38680 1.40442 1.41418 1.43342 1.44054 1.52828 1.57386 1.65008 1.78290 1.81635 1.83649 1.85278 1.88175 1.90797 1.91134 1.93083 1.94361 1.97127 2.00528 2.03198 2.04357 2.04630 2.06616 2.14105 2.15785 2.17837 2.18291 2.24619 2.26681 2.29394 2.36664 2.38228 2.40129 2.40352 2.42128 2.44274 2.46229 2.48632 2.49035 2.51026 2.54751 2.55758 2.56721 2.58430 2.61247 2.64799 2.69371 2.71654 2.74244 2.75417 2.77205 2.77792 2.85320 2.90002 2.98861 3.02927 3.09312 3.15523 3.22319 3.27604 3.27805 3.32649 3.38932 3.51417 3.60000 3.84975 3.88696 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C H H H H H H N H 0.974210 -1.128515 0.160106 -0.368004 0.069321 -0.477742 0.185557 -0.141507 0.116327 0.119800 0.118413 0.123241 0.129533 0.299521 -0.316211 0.135949 -0.00000 alpha 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.383693 -10.223341 -10.220755 -10.190613 -10.185888 -10.185276 -10.185217 -10.180450 -10.178029 -0.983726 -0.840904 -0.785196 -0.738166 -0.720108 -0.626914 -0.598148 -0.584632 -0.542366 -0.486428 -0.473779 -0.440920 -0.432705 -0.424026 -0.414996 -0.395760 -0.359560 -0.339808 -0.336875 -0.282434 -0.227516 -0.210953 -0.020963 -0.004159 0.014642 0.014838 0.020664 0.035592 0.036975 0.041466 0.057220 0.059597 0.064221 0.065234 0.083963 0.087494 0.105585 0.105952 0.109655 0.124575 0.133872 0.136270 0.152423 0.156206 0.163388 0.164659 0.170541 0.181374 0.185323 0.186717 0.196167 0.198065 0.200251 0.200316 0.216670 0.222252 0.229137 0.233639 0.235757 0.244170 0.254036 0.259476 0.270286 0.273167 0.276581 0.294830 0.299198 0.306036 0.314493 0.329610 0.348027 0.364408 0.376365 0.396976 0.427780 0.446391 0.508475 0.573534 0.614865 0.670770 0.671755 0.694866 0.710607 0.717464 0.725735 0.732831 0.736968 0.748748 0.751873 0.772461 0.786249 0.793397 0.811881 0.845124 0.880064 0.884511 0.895269 0.915350 0.919579 0.939346 0.955117 0.966473 0.989110 1.017282 1.033169 1.036353 1.093396 1.112819 1.113817 1.165002 1.172184 1.201525 1.218015 1.225852 1.251362 1.289043 1.305445 1.323269 1.358879 1.365769 1.381249 1.386801 1.404419 1.414181 1.433416 1.440544 1.528280 1.573859 1.650076 1.782897 1.816347 1.836486 1.852776 1.881746 1.907972 1.911338 1.930829 1.943607 1.971272 2.005282 2.031983 2.043572 2.046297 2.066155 2.141052 2.157849 2.178367 2.182915 2.246185 2.266814 2.293938 2.366636 2.382275 2.401294 2.403521 2.421285 2.442743 2.462293 2.486315 2.490352 2.510257 2.547512 2.557577 2.567212 2.584301 2.612474 2.647991 2.693709 2.716537 2.742444 2.754171 2.772052 2.777920 2.853203 2.900019 2.988609 3.029275 3.093120 3.155229 3.223189 3.276040 3.278049 3.326491 3.389316 3.514175 3.599999 3.849751 3.886956 22.045023 15.953522 15.953516 15.954523 15.955645 15.954902 15.953524 15.954464 15.953605 1.802432 1.533135 1.607141 1.652973 1.652454 1.442104 1.523399 1.466973 1.269753 1.471267 1.231541 1.463943 1.272247 1.112447 1.416885 1.401369 1.475727 1.443230 1.074033 1.127492 1.240991 1.267439 1.261722 0.360109 0.305269 1.372867 0.284190 0.328242 0.272983 0.920380 0.250987 0.381637 0.367196 0.286474 0.306734 0.410389 0.271124 0.291667 0.320609 0.423057 0.521455 0.393759 0.466828 0.446061 0.518963 0.729425 0.678071 0.851835 0.535010 0.680702 0.515389 0.825477 0.961037 0.847408 0.745473 0.798339 0.741351 0.628629 0.681183 0.799026 0.880454 0.764963 0.717598 0.717283 0.987855 1.139113 1.278323 1.338073 0.948313 1.198473 1.443691 1.435895 1.603770 1.676643 2.059465 1.912319 2.170114 2.082864 2.776555 2.144524 1.929458 2.160944 2.370251 2.175279 2.377694 2.204312 2.490051 2.215628 2.533130 2.263127 2.271057 2.548774 2.309122 2.288522 2.622337 2.595408 2.627146 2.464301 2.500022 2.394471 2.910968 2.432018 2.679894 2.452445 2.416846 2.517038 2.172479 2.366472 2.334217 2.364823 2.262755 2.284771 2.300420 2.345846 2.525608 2.399643 2.538759 2.468427 2.480340 2.502538 2.476636 2.522230 2.496901 2.521530 2.565709 2.586461 2.741534 2.780888 2.905175 3.017868 3.223578 2.915662 3.363587 3.357306 2.967136 3.148130 3.169931 3.373875 3.431292 2.990482 3.481192 3.058473 3.481579 3.485982 3.586196 3.299813 3.328420 3.530048 3.674381 3.446420 3.462641 3.708367 3.303331 3.614148 3.381694 3.395947 3.840876 3.742454 3.795672 3.745529 3.656178 3.777403 3.688542 3.813492 3.594973 3.888164 4.018239 3.872659 4.210764 4.202851 3.867410 3.918942 4.226567 4.455546 4.358125 4.478444 4.620586 4.635420 4.804871 4.864895 4.907863 4.851114 4.930262 5.071459 5.191098 5.445660 5.680735 5.610797 3.612553930549D+02 0.8820 -1.9701 0.0000 2.1585 -47.7898 -42.9426 -58.7839 -2.0788 0.0000 0.0000 2.0490 6.8962 -8.9452 -2.0788 0.0000 0.0000 7.1423 -19.5407 0.0000 8.0139 -6.0896 0.0000 1.2152 -2.6391 0.0000 0.0000 -803.2078 -404.2720 -74.5268 58.5995 0.0000 56.9527 0.0000 0.0000 0.0000 -199.7757 -182.2470 -103.7704 0.0000 0.0000 28.1988 (A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A") GINC-C201-32 UVIQOSKI 2022-10-17T00:00:00.000 0 indole wfx and molden orbitals 0 1 Version=ES64L-G16RevC.01 State=1-A' HF=-363.8378393 RMSD=1.432e-09 Dipole=-0.6099839,-0.5908665,0. Quadrupole=3.7144582,2.9360571,-6.6505154,2.3417987,0.,0. PG=CS [SG(C8H7N1)] 0 -4.2966833773 -1.115015303 -0.16440801 0 -5.720939247 -1.1059611287 -0.16440801 0 -6.4633907474 0.0817717802 -0.16440801 0 -5.7560935016 1.2810051141 -0.16440801 0 -4.3432799152 1.2973264864 -0.16440801 0 -3.6109858721 0.1148170767 -0.16440801 0 -3.8872370546 -2.4945149994 -0.16440801 0 -5.0294999751 -3.2543694159 -0.16440801 0 -7.5501088529 0.0718495153 -0.16440801 0 -6.3006032666 2.2208562825 -0.16440801 0 -3.8240307521 2.2514146661 -0.16440801 0 -2.5245476332 0.1384221637 -0.16440801 0 -2.8745890848 -2.8728129876 -0.16440801 0 -7.0956952904 -2.7340402475 -0.16440801 0 -6.1375314026 -2.4240760858 -0.16440801 0 -5.1499334673 -4.328600757 -0.16440801