Gaussian 16 GINC-GATCHAN83 AARTIGAS OPT ES64L-G16RevA.03 5-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 42 42 183 (5D, 7F) def2SVP 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] C1[X(C8H5N2S)] RB3LYP def2SVP FTS #P B3LYP/def2svp opt(ts,noeigentest,calcFC,MaxStep=5) freq=noraman Integral(Grid=Ultrafine) EmpiricalDispersion=GD3BJ 156.164 -1 1 g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1547045.1.llarga3d.q/Gau-22065.inp" -scrdir="/sgetmp/1547045.1.llarga3d.q/" chk=ts_1_opt_from_int_1_deprot.chk nproc=16 mem=44GB #P B3LYP/def2svp opt(ts,noeigentest,calcFC,MaxStep=5) freq=noraman Int 1/5=1,8=5,10=4,11=1,18=20,26=4,38=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=2,74=-5,75=-5,124=41,140=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 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,26=4/3(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=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=5,11=1,18=20,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OPT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 1 1 12 12 1 1 12 1 12 12 14 14 32 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 31.9720718 0 0 0 1 1 0 0 1 1 0 1 0 0 2 2 0 -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 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/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 3 3 6 6 7 7 10 12 12 13 14 2 3 13 4 6 5 7 8 10 9 10 11 13 16 14 15 1.4127 1.4169 1.4218 1.09 1.3931 1.0875 1.3932 1.0868 1.4003 1.0866 1.3992 1.0826 1.2644 1.6211 1.9016 1.1636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 5 2 2 8 3 3 9 6 6 7 13 1 1 12 13 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 12 13 13 13 14 3 13 13 4 6 6 5 7 7 8 10 10 9 10 10 7 11 11 16 12 14 14 15 118.2882 122.7522 118.9596 118.887 120.5502 120.5628 118.7848 120.6316 120.5836 119.6207 120.6805 119.6988 119.6924 120.5155 119.7921 119.334 120.3076 120.3584 131.1017 147.6431 113.528 98.8289 115.0743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 2 13 13 2 2 3 3 1 1 4 4 1 1 5 5 2 2 8 8 3 3 9 9 16 16 1 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 12 12 13 13 2 2 2 2 3 3 3 3 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 13 13 14 14 4 6 4 6 5 7 5 7 12 14 12 14 8 10 8 10 9 10 9 10 7 11 7 11 6 11 6 11 1 14 15 15 179.9987 -0.0016 0.001 -179.9993 -179.999 0.0014 -0.0012 179.9992 -179.9964 0.0021 0.0059 -179.9956 -179.9996 0.0002 0.0001 179.9999 179.9994 0.0002 -0.0002 -179.9995 0.0013 179.9996 -179.9989 -0.0006 -0.0015 -179.9998 179.9992 0.001 179.9931 -0.0055 -179.9982 0.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 194 A 183 A 322 194 582.6546033671 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. saddle point Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01631 0.00569 0.01616 0.01826 0.01903 0.02085 0.02223 0.02407 0.02538 0.02624 0.02809 0.02908 0.03089 0.07656 0.10537 0.10861 0.11294 0.11408 0.12113 0.12263 0.15529 0.19322 0.19457 0.19670 0.21852 0.31674 0.35644 0.36624 0.36761 0.36892 0.36924 0.37384 0.37904 0.41834 0.44764 0.46194 0.47623 0.51780 0.56997 0.85190 1.03546 1.56684 6.860475380e-09 -4.20852314e-08 Linear search 1 2 0.00035861 0.00000010 0.00000008 0.00000000 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 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 2.67756 2.68139 2.73036 2.06141 2.63461 2.06363 2.62965 2.06995 2.64563 2.06972 2.65049 2.06691 2.53388 3.07556 2.99997 2.20423 2.03889 2.14342 2.10088 2.06231 2.11777 2.10310 2.05081 2.11991 2.11247 2.07965 2.11328 2.09025 2.08096 2.11134 2.09089 2.06519 2.10909 2.10891 2.20031 2.34212 1.99113 1.94994 2.17796 3.14156 -0.00001 -0.00007 3.14154 -3.14158 0.00002 0.00005 -3.14153 -3.14105 0.00052 0.00050 -3.14111 -3.14159 -0.00001 0.00002 -3.14158 3.14158 -0.00002 0.00000 3.14159 0.00001 -3.14157 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00001 3.14153 -0.00005 -3.14135 0.00023 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00001 -0.00001 -0.00006 -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 0.00002 -0.00002 0.00002 -0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00017 -0.00014 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00029 -0.00002 0.00013 -0.00011 0.00010 0.00005 0.00001 0.00010 0.00006 -0.00002 -0.00003 -0.00007 -0.00008 -0.00068 -0.00078 -0.00062 -0.00072 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00021 0.00031 -0.00042 -0.00050 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00017 -0.00014 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00029 -0.00002 0.00013 -0.00011 0.00010 0.00005 0.00001 0.00010 0.00006 -0.00002 -0.00003 -0.00007 -0.00008 -0.00068 -0.00078 -0.00062 -0.00072 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00021 0.00031 -0.00042 -0.00050 2.67757 2.68140 2.73034 2.06141 2.63461 2.06363 2.62965 2.06995 2.64563 2.06972 2.65049 2.06691 2.53387 3.07557 3.00014 2.20408 2.03888 2.14343 2.10088 2.06232 2.11778 2.10308 2.05082 2.11991 2.11246 2.07966 2.11328 2.09025 2.08096 2.11134 2.09088 2.06519 2.10909 2.10891 2.20059 2.34210 1.99125 1.94983 2.17806 -3.14157 0.00000 0.00003 -3.14158 3.14158 -0.00001 -0.00002 3.14157 3.14145 -0.00025 -0.00013 3.14135 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14159 -0.00001 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14144 0.00026 3.14141 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.001599 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.761237e-08 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 3 3 6 6 7 7 10 12 12 13 14 2 3 13 4 6 5 7 8 10 9 10 11 13 16 14 15 1.4169 1.4189 1.4448 1.0908 1.3942 1.092 1.3916 1.0954 1.4 1.0952 1.4026 1.0938 1.3409 1.6275 1.5875 1.1664 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 4 1 1 5 2 2 8 3 3 9 6 6 7 13 1 1 12 13 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 12 13 13 13 14 3 13 13 4 6 6 5 7 7 8 10 10 9 10 10 7 11 11 16 12 14 14 15 116.8196 122.8088 120.3717 118.1617 121.3394 120.4989 117.5028 121.4618 121.0354 119.1553 121.082 119.7627 119.23 120.9709 119.7991 118.3264 120.8418 120.8318 126.0684 134.1935 114.0832 111.7233 124.788 -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 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 3 3 13 13 2 2 13 13 2 2 3 3 1 1 4 4 1 1 5 5 2 2 8 8 3 3 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 12 12 13 2 2 2 2 3 3 3 3 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 13 13 14 4 6 4 6 5 7 5 7 12 14 12 14 8 10 8 10 9 10 9 10 7 11 7 11 6 11 6 11 1 14 15 -180.0017 -0.0005 -0.0041 -180.0029 180.0007 0.0013 0.003 180.0035 180.0309 0.0299 0.0284 180.0275 -179.9998 -0.0005 0.0014 180.0007 -180.0005 -0.001 0.0001 -180.0004 0.0008 180.0011 180.0002 0.0005 -0.0001 -180.0004 179.9995 -0.0008 -180.0036 -0.0026 180.0137 -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 Grimme-D3(BJ) -0.0352621322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.412669 0.000000 1.416909 2.429081 0.000000 2.161313 1.089951 3.415352 0.000000 2.162020 3.411693 1.087528 4.308949 0.000000 2.436562 1.393062 2.792649 2.161653 3.880148 0.000000 2.441357 2.796603 1.393193 3.886541 2.159975 2.416195 0.000000 3.418256 2.149000 3.879408 2.484428 4.966907 1.086760 3.401171 0.000000 3.423389 3.883221 2.149766 4.973157 2.484782 3.401841 1.086618 4.299881 0.000000 2.825621 2.427342 2.424510 3.417094 3.412624 1.400260 1.399163 2.156304 2.156197 0.000000 3.908239 3.407393 3.405590 4.310643 4.307937 2.159356 2.158903 2.485039 2.486233 1.082620 0.000000 2.580199 3.750577 3.225466 3.932207 2.989202 4.986741 4.608257 5.892245 5.314060 5.345469 6.419184 0.000000 1.421822 2.488073 2.445427 2.719163 2.645057 3.753685 3.727299 4.633283 4.593881 4.246894 5.329477 1.264381 0.000000 2.792211 2.997130 4.137590 2.460794 4.523462 4.379787 5.223827 4.920340 6.214446 5.332370 6.369045 2.439861 1.901628 0.000000 3.785926 4.150042 5.032916 3.609835 5.232578 5.537525 6.224231 6.080003 7.163782 6.445643 7.496414 2.596169 2.616382 1.163553 0.000000 4.049623 5.008744 4.839663 4.897794 4.582472 6.345406 6.214541 7.144494 6.935111 6.868914 7.950400 1.621111 2.630894 2.703154 2.109544 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.9460690 0.5203988 0.4422747 -88.64884 -14.19428 -14.19180 -10.06447 -10.06443 -10.06392 -10.05880 -10.05278 -10.04993 -10.01583 -10.00339 -7.74522 -5.71368 -5.70885 -5.70666 -0.85470 -0.71633 -0.63565 -0.60738 -0.60085 -0.51947 -0.46992 -0.45778 -0.39564 -0.35917 -0.34332 -0.31875 -0.30574 -0.29306 -0.28168 -0.24823 -0.23291 -0.23251 -0.22145 -0.21114 -0.19408 -0.16366 -0.12785 -0.11822 -0.06885 -0.03911 -0.03312 0.11540 0.12121 0.16736 0.17186 0.17592 0.21372 0.23345 0.23395 0.25439 0.26471 0.29187 0.31721 0.35224 0.40389 0.41215 0.42666 0.43841 0.45108 0.48504 0.49988 0.51969 0.53951 0.54669 0.57318 0.58375 0.59526 0.59913 0.61696 0.62689 0.64397 0.66133 0.66656 0.68998 0.70286 0.70381 0.72069 0.73192 0.75938 0.75962 0.76588 0.77645 0.77667 0.79784 0.80482 0.81960 0.83493 0.84384 0.84836 0.85698 0.86727 0.88090 0.90182 0.91397 0.92827 0.94363 0.95169 0.97258 1.01391 1.01831 1.03383 1.05367 1.06746 1.06988 1.12518 1.14184 1.18248 1.21632 1.24912 1.29771 1.31343 1.32440 1.35872 1.37337 1.38020 1.38119 1.40689 1.42724 1.43451 1.44142 1.46367 1.48655 1.64053 1.77123 1.78403 1.80234 1.81746 1.84214 1.87564 1.87816 1.88191 1.89073 1.89892 1.91272 1.92490 1.98208 1.99506 2.01603 2.02695 2.07343 2.08563 2.11352 2.11387 2.13243 2.13916 2.17202 2.21484 2.23907 2.26139 2.27316 2.29928 2.34614 2.38422 2.41736 2.44279 2.44577 2.44740 2.48376 2.50734 2.54276 2.59231 2.62989 2.71803 2.74189 2.77445 2.77834 2.84955 2.85428 2.85871 2.86794 2.87314 2.98488 3.02260 3.05594 3.16170 3.19184 3.21540 3.27354 3.32429 3.45847 3.60811 3.77690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C H H C C H H C H C C N N S 0.079735 -0.020520 -0.038505 -0.034241 -0.048265 0.029496 0.023468 -0.064120 -0.065255 -0.006493 -0.072509 -0.314551 0.052610 -0.158257 -0.187983 -0.174610 -1.00000 5.7113 0.1718 0.0001 5.7139 -103.6956 -79.4345 -75.2653 -0.5303 -0.0004 0.0001 -17.5638 6.6973 10.8665 -0.5303 -0.0004 0.0001 38.1744 1.8238 0.0006 17.8619 4.6447 0.0012 -9.9620 3.4347 0.0001 0.0025 -2952.3992 -574.3464 -82.9295 -20.9658 -0.0148 -0.1106 -0.0238 -0.0114 -0.0281 -584.2481 -489.8276 -111.8654 -0.0070 -0.0033 -6.0635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.413078 0.000000 1.417199 2.428251 0.000000 2.161063 1.089949 3.414521 0.000000 2.161576 3.410978 1.087887 4.308089 0.000000 2.437656 1.393154 2.791960 2.161757 3.879816 0.000000 2.442255 2.795932 1.393053 3.885868 2.160443 2.415484 0.000000 3.419592 2.149287 3.879432 2.484318 4.967286 1.087473 3.401409 0.000000 3.424535 3.883265 2.149881 4.973200 2.485100 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0.000000 2.851179 2.432609 2.430752 3.421140 3.423925 1.400053 1.402249 2.162941 2.165432 0.000000 3.943731 3.423903 3.422164 4.325481 4.329821 2.172485 2.174419 2.502257 2.505280 1.092552 0.000000 2.570178 3.805653 3.130815 4.043493 2.819873 5.009591 4.519450 5.940880 5.188821 5.319951 6.397321 0.000000 1.440317 2.509484 2.478335 2.726201 2.664291 3.781926 3.760758 4.658787 4.627822 4.291209 5.383737 1.326763 0.000000 2.582908 2.886347 3.920529 2.428744 4.282375 4.277310 5.029612 4.859082 6.012822 5.194422 6.250733 2.436373 1.642121 0.000000 3.662347 4.049514 4.919997 3.521535 5.116813 5.438828 6.110816 5.986376 7.052712 6.348332 7.410221 2.737643 2.475297 1.164255 0.000000 4.057179 5.114219 4.755471 5.080434 4.405073 6.423422 6.141473 7.262548 6.811377 6.880337 7.967506 1.627167 2.644713 2.869109 2.449863 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7670698 0.5309232 0.4454533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.416882 0.000000 1.419189 2.416766 0.000000 2.158225 1.090633 3.403814 0.000000 2.154482 3.400284 1.091734 4.296360 0.000000 2.449969 1.394067 2.783718 2.162540 3.875372 0.000000 2.451445 2.786541 1.391574 3.877167 2.166164 2.406934 0.000000 3.433587 2.151767 3.878546 2.481449 4.970155 1.094869 3.403432 0.000000 3.435404 3.881237 2.150310 4.971848 2.488535 3.403264 1.094739 4.314277 0.000000 2.852548 2.432799 2.431109 3.421309 3.424644 1.400029 1.402405 2.163349 2.165922 0.000000 3.945645 3.424745 3.423092 4.326270 4.331158 2.173196 2.175263 2.503283 2.506316 1.093096 0.000000 2.568503 3.808551 3.121736 4.051093 2.804942 5.009787 4.510707 5.943065 5.177166 5.315901 6.393241 0.000000 1.442111 2.510978 2.480972 2.726540 2.665896 3.784055 3.763438 4.660587 4.630533 4.294395 5.387467 1.332070 0.000000 2.567116 2.879733 3.903202 2.429441 4.262268 4.271229 5.014723 4.856772 5.996921 5.184599 6.242326 2.433159 1.620066 0.000000 3.653395 4.042579 4.911214 3.515914 5.107372 5.432061 6.102268 5.980269 7.044127 6.341168 7.403758 2.748489 2.464003 1.164862 0.000000 4.057754 5.122613 4.746924 5.095812 4.388263 6.429111 6.133650 7.271719 6.798873 6.879581 7.966757 1.627275 2.646991 2.880674 2.478210 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7525063 0.5318890 0.4457527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.416953 0.000000 1.419069 2.415908 0.000000 2.157997 1.090779 3.403048 0.000000 2.153732 3.399368 1.091961 4.295351 0.000000 2.450623 1.394143 2.783321 2.162659 3.875194 0.000000 2.451741 2.785827 1.391538 3.876598 2.166720 2.406486 0.000000 3.434335 2.151995 3.878544 2.481424 4.970368 1.095269 3.403584 0.000000 3.435792 3.880923 2.150391 4.971678 2.489101 3.403332 1.095143 4.315026 0.000000 2.853724 2.432937 2.431455 3.421505 3.425395 1.400015 1.402551 2.163760 2.166382 0.000000 3.947344 3.425515 3.423982 4.327085 4.332515 2.173871 2.176053 2.504270 2.507268 1.093620 0.000000 2.566626 3.811183 3.112117 4.058448 2.789318 5.009641 4.501423 5.944959 5.164959 5.311317 6.388585 0.000000 1.443972 2.512222 2.483744 2.726407 2.667701 3.786011 3.766190 4.662173 4.633402 4.297460 5.391058 1.337771 0.000000 2.552543 2.874275 3.886890 2.431025 4.242925 4.266259 5.000922 4.855528 5.982078 5.175846 6.234960 2.430355 1.598407 0.000000 3.645646 4.036781 4.903433 3.511255 5.098705 5.426425 6.094790 5.975301 7.036589 6.335072 7.398348 2.760254 2.453416 1.165716 0.000000 4.057843 5.130323 4.737731 5.110397 4.370775 6.434084 6.125139 7.280180 6.785723 6.878031 7.965171 1.627338 2.649037 2.891152 2.505951 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7376061 0.5328837 0.4460573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.416825 0.000000 1.418851 2.415588 0.000000 2.157836 1.090856 3.402736 0.000000 2.153327 3.398959 1.092017 4.294845 0.000000 2.450670 1.394203 2.783264 2.162789 3.875191 0.000000 2.451633 2.785610 1.391579 3.876458 2.167003 2.406432 0.000000 3.434452 2.152173 3.878577 2.481663 4.970452 1.095360 3.403647 0.000000 3.435758 3.880798 2.150536 4.971630 2.489578 3.403356 1.095237 4.315163 0.000000 2.853746 2.432886 2.431506 3.421553 3.425621 1.399995 1.402566 2.163842 2.166440 0.000000 3.947501 3.425630 3.424178 4.327308 4.332936 2.173979 2.176209 2.504424 2.507393 1.093756 0.000000 2.565673 3.812874 3.105414 4.063304 2.778735 5.009403 4.494994 5.946106 5.156681 5.307731 6.384733 0.000000 1.445198 2.512920 2.484927 2.726444 2.668321 3.787034 3.767454 4.663089 4.634735 4.298716 5.392450 1.341594 0.000000 2.542314 2.869863 3.875168 2.431528 4.229317 4.262175 4.990910 4.854196 5.971334 5.168894 6.228721 2.428151 1.583863 0.000000 3.640058 4.033059 4.897036 3.508970 5.091296 5.422892 6.088992 5.972855 7.030521 6.330464 7.394084 2.765802 2.445540 1.167200 0.000000 4.055472 5.130992 4.731039 5.114141 4.360644 6.433545 6.118772 7.281253 6.777545 6.874428 7.961456 1.627447 2.647156 2.890842 2.513069 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7356502 0.5337319 0.4465994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.416900 0.000000 1.418911 2.415569 0.000000 2.157922 1.090862 3.402765 0.000000 2.153326 3.398947 1.092025 4.294897 0.000000 2.450786 1.394184 2.783251 2.162703 3.875185 0.000000 2.451705 2.785542 1.391552 3.876396 2.167006 2.406384 0.000000 3.434538 2.152125 3.878576 2.481474 4.970458 1.095372 3.403643 0.000000 3.435795 3.880742 2.150461 4.971580 2.489500 3.403344 1.095249 4.315214 0.000000 2.853930 2.432901 2.431551 3.421521 3.425674 1.400003 1.402581 2.163881 2.166474 0.000000 3.947692 3.425664 3.424223 4.327281 4.332987 2.174028 2.176248 2.504529 2.507466 1.093762 0.000000 2.566099 3.812788 3.107244 4.062534 2.781270 5.009798 4.496747 5.946162 5.158785 5.308951 6.386044 0.000000 1.444994 2.512798 2.484939 2.726404 2.668390 3.786919 3.767402 4.662924 4.634671 4.298699 5.392439 1.341058 0.000000 2.544828 2.872092 3.877779 2.433190 4.231770 4.264355 4.993484 4.855980 5.973895 5.171393 6.231185 2.427183 1.586072 0.000000 3.641704 4.034594 4.898836 3.510323 5.093070 5.424384 6.090724 5.974099 7.032246 6.332161 7.395765 2.764419 2.447292 1.166441 0.000000 4.057189 5.132625 4.733084 5.115585 4.362710 6.435270 6.120780 7.282815 6.779534 6.876403 7.963448 1.627539 2.649010 2.891549 2.513775 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7352649 0.5333801 0.4463427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.416905 0.000000 1.418931 2.415612 0.000000 2.157899 1.090849 3.402781 0.000000 2.153368 3.398998 1.092027 4.294918 0.000000 2.450755 1.394177 2.783247 2.162729 3.875183 0.000000 2.451712 2.785584 1.391551 3.876425 2.166994 2.406389 0.000000 3.434508 2.152104 3.878572 2.481505 4.970456 1.095373 3.403644 0.000000 3.435805 3.880784 2.150458 4.971610 2.489475 3.403354 1.095249 4.315221 0.000000 2.853914 2.432921 2.431544 3.421551 3.425662 1.400008 1.402580 2.163881 2.166480 0.000000 3.947675 3.425677 3.424216 4.327311 4.332972 2.174032 2.176245 2.504527 2.507474 1.093761 0.000000 2.566419 3.812826 3.108096 4.062180 2.782443 5.010021 4.497577 5.946252 5.159783 5.309512 6.386644 0.000000 1.444842 2.512706 2.484765 2.726344 2.668259 3.786777 3.767227 4.662806 4.634493 4.298530 5.392270 1.340874 0.000000 2.545532 2.872032 3.878694 2.432539 4.232986 4.264258 4.994150 4.855582 5.974680 5.171651 6.231369 2.427734 1.587516 0.000000 3.642142 4.034578 4.899461 3.509957 5.093941 5.424334 6.091196 5.973843 7.032816 6.332350 7.395905 2.764314 2.448209 1.166426 0.000000 4.057185 5.132048 4.733866 5.114396 4.364105 6.434911 6.121508 7.282178 6.780622 6.876615 7.963706 1.627514 2.648848 2.891041 2.512521 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7358544 0.5333224 0.4463180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 0.000000 1.416905 0.000000 1.418931 2.415612 0.000000 2.157899 1.090849 3.402781 0.000000 2.153368 3.398998 1.092027 4.294918 0.000000 2.450755 1.394177 2.783247 2.162729 3.875183 0.000000 2.451712 2.785584 1.391551 3.876425 2.166994 2.406389 0.000000 3.434508 2.152104 3.878572 2.481505 4.970456 1.095373 3.403644 0.000000 3.435805 3.880784 2.150458 4.971610 2.489475 3.403354 1.095249 4.315221 0.000000 2.853914 2.432921 2.431544 3.421551 3.425662 1.400008 1.402580 2.163881 2.166480 0.000000 3.947675 3.425677 3.424216 4.327311 4.332972 2.174032 2.176245 2.504527 2.507474 1.093761 0.000000 2.566419 3.812826 3.108096 4.062180 2.782443 5.010021 4.497577 5.946252 5.159783 5.309512 6.386644 0.000000 1.444842 2.512706 2.484765 2.726344 2.668259 3.786777 3.767227 4.662806 4.634493 4.298530 5.392270 1.340874 0.000000 2.545532 2.872032 3.878694 2.432539 4.232986 4.264258 4.994150 4.855582 5.974680 5.171651 6.231369 2.427734 1.587516 0.000000 3.642142 4.034578 4.899461 3.509957 5.093941 5.424334 6.091196 5.973843 7.032816 6.332350 7.395905 2.764314 2.448209 1.166426 0.000000 4.057185 5.132048 4.733866 5.114396 4.364105 6.434911 6.121508 7.282178 6.780622 6.876615 7.963706 1.627514 2.648848 2.891041 2.512521 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7358544 0.5333224 0.4463180 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= 193 193 193 193 193 MxSgAt= 16 MxSgA2= 16. 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= 193 193 193 193 193 MxSgAt= 16 MxSgA2= 16. 1 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. 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. 4769 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=158032242. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5905580032 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.16D-14 1.96D-09 XBig12= 1.86D-01 2.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.16D-14 1.96D-09 XBig12= 9.26D-02 1.33D-01. 45 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 1.09D-03 5.94D-03. 45 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 6.45D-06 3.57D-04. 45 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 2.73D-08 2.14D-05. 45 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 3.72D-11 6.29D-07. 21 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 5.23D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 399.128 36.348 240.244 0.004 0.018 80.110 2.24701500e+00 6.75894899e-02 5.61023508e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 1 1 6 6 1 1 6 1 6 6 7 7 16 -0.004351341 -0.004082889 -0.000006352 0.004229362 0.002477271 0.000001848 0.009341876 0.002540814 0.000002024 -0.001471454 -0.001021254 -0.000000282 -0.002566258 -0.001713660 -0.000000492 -0.003106916 -0.006279629 0.000000054 -0.005246385 0.003898711 0.000002361 0.002494978 0.005037286 0.000000776 0.002915236 -0.005045488 -0.000000941 -0.002700426 0.001552081 -0.000002332 0.008034366 0.000193168 0.000000580 -0.028359713 -0.041832536 0.000002716 0.021754617 0.023049393 0.000001566 -0.008700640 0.021357861 0.000000377 0.021170780 0.036952503 0.000005069 -0.013438082 -0.037083634 -0.000006972 0.041832536 0.012794726 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -815.147928873016 -815.147930690987 -0.000001817971 -815.147929961879 0.000000729108 -815.147930874965 -0.000000913086 -815.147930906179 -0.000000031214 -815.147930910644 -0.000000004465 -815.147930911927 -0.000000001282 -815.147930912018 -0.000000000091 -815.147930912018 0.000000000000 -815.147930912 9 8.099729276284e+02 -3.088650180288e+03 8.832869357751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905499590 LenY= 5905461513 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 /aplic/Gaussian/g16_a03/g16/l716.exe) PT2185S Tue May 5 12:12:51 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 10 12 13 14 15 16 C C C C C C C C N N S 0.079735 -0.054760 -0.086771 -0.034624 -0.041787 -0.079002 -0.314551 0.052610 -0.158257 -0.187983 -0.174610 -1.00000 -88.65004 -14.22663 -14.20331 -10.06435 -10.06390 -10.06239 -10.05885 -10.04982 -10.04979 -10.04050 -10.01851 -7.74496 -5.71295 -5.70842 -5.70753 -0.87276 -0.71449 -0.64125 -0.60475 -0.59712 -0.52961 -0.47086 -0.45558 -0.40111 -0.38886 -0.33725 -0.31206 -0.29970 -0.28989 -0.28727 -0.26257 -0.23652 -0.23376 -0.22064 -0.21361 -0.20096 -0.16059 -0.12609 -0.11865 -0.09342 -0.03395 -0.02613 0.11616 0.12211 0.12594 0.14837 0.17531 0.21283 0.22857 0.23396 0.26852 0.27683 0.31240 0.31595 0.36420 0.40504 0.41209 0.42434 0.44811 0.45071 0.48434 0.50898 0.52209 0.53789 0.54184 0.56810 0.57393 0.58729 0.59667 0.61994 0.62489 0.64541 0.65906 0.66154 0.67704 0.68613 0.70219 0.71171 0.72053 0.75046 0.76215 0.76639 0.77221 0.78283 0.78946 0.80933 0.81990 0.83002 0.84101 0.84676 0.85609 0.86286 0.87889 0.89048 0.90692 0.91405 0.91446 0.94563 0.96860 0.97749 1.00018 1.00309 1.01248 1.04446 1.06871 1.11593 1.14417 1.18402 1.19559 1.24761 1.28508 1.30981 1.33574 1.36479 1.37646 1.38044 1.38386 1.40154 1.42606 1.43888 1.44978 1.46999 1.47109 1.63778 1.68385 1.78341 1.79503 1.79600 1.84849 1.86722 1.87900 1.88036 1.88793 1.89196 1.91114 1.91774 1.98986 1.99366 2.00840 2.04224 2.06563 2.08903 2.10888 2.10927 2.11367 2.14808 2.19027 2.23503 2.24417 2.26437 2.26891 2.27587 2.33038 2.37252 2.38786 2.43276 2.43929 2.45033 2.47576 2.47683 2.59353 2.59768 2.60776 2.70761 2.74302 2.74686 2.78171 2.78481 2.82106 2.83463 2.84561 2.86501 2.92166 3.00239 3.02701 3.13601 3.17436 3.18507 3.25978 3.36820 3.45340 3.60376 3.75729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C H H C C H H C H C C N N S 0.112097 -0.038816 -0.047363 -0.044785 -0.042298 0.027473 0.024111 -0.062263 -0.061871 -0.012467 -0.068627 -0.262395 0.011828 -0.098573 -0.193473 -0.242578 -1.00000 2.23874846e+00 1.58261978e-01 -9.23314009e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6903 0.4023 -0.0002 5.7045 -105.2055 -80.3367 -75.3940 -0.4519 0.0012 0.0030 -18.2268 6.6421 11.5847 -0.4519 0.0012 0.0030 41.6094 1.9094 -0.0022 19.3806 4.5589 -0.0029 -9.9444 3.6663 0.0005 -0.0021 -2907.6605 -613.4624 -83.2299 -16.7747 0.0295 2.1832 0.0121 0.0164 -0.0049 -588.3650 -480.5549 -117.1925 0.0152 0.0028 -5.3690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -815.1479309 8.603E-9 1.96E-5 -13.5235515,4.9105985,8.612953,-0.7890546,0.0008185,0.0022846 C01 [X(C8H5N2S1)] 2.2341919 0.2131382 -0.0000923 0.000001260 -0.000006583 0.000000062 0.000002551 -0.000001011 -0.000004750 -0.000002339 0.000000466 0.000002336 0.000001904 0.000000108 0.000001000 0.000000732 -0.000000348 0.000000439 0.000000617 0.000000709 -0.000000608 0.000000108 -0.000001928 0.000000372 0.000000749 -0.000000831 0.000000188 0.000000015 -0.000000095 -0.000000204 -0.000000868 -0.000000575 0.000000327 -0.000000052 -0.000000588 -0.000000290 -0.000024883 -0.000036936 -0.000004707 0.000039579 0.000067503 -0.000005301 -0.000070274 -0.000015981 0.000020180 0.000064640 -0.000000953 -0.000013633 -0.000013740 -0.000002957 0.000004588 156.164 Gaussian 16 GINC-GATCHAN83 AARTIGAS OPT ES64L-G16RevA.03 42 C1[X(C8H5N2S)] RB3LYP def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 OPT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 1 1 12 12 1 1 12 1 12 12 14 14 32 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 31.9720718 0 0 0 1 1 0 0 1 1 0 1 0 0 2 2 0 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 13.6000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "ts_1_opt_from_int_1_deprot.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 6 6 7 7 10 12 12 13 14 2 3 13 4 6 5 7 8 10 9 10 11 13 16 14 15 1.4169 1.4189 1.4448 1.0908 1.3942 1.092 1.3916 1.0954 1.4 1.0952 1.4026 1.0938 1.3409 1.6275 1.5875 1.1664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 5 2 2 8 3 3 9 6 6 7 13 1 1 12 13 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 12 13 13 13 14 3 13 13 4 6 6 5 7 7 8 10 10 9 10 10 7 11 11 16 12 14 14 15 116.8196 122.8088 120.3717 118.1617 121.3394 120.4989 117.5028 121.4618 121.0354 119.1553 121.082 119.7627 119.23 120.9709 119.7991 118.3264 120.8418 120.8318 126.0684 134.1935 114.0832 111.7233 124.788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 13 13 2 2 13 13 2 2 3 3 1 1 4 4 1 1 5 5 2 2 8 8 3 3 9 9 16 16 1 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 12 12 13 13 2 2 2 2 3 3 3 3 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 13 13 14 14 4 6 4 6 5 7 5 7 12 14 12 14 8 10 8 10 9 10 9 10 7 11 7 11 6 11 6 11 1 14 15 15 179.9983 -0.0005 -0.0041 179.9971 -179.9993 0.0013 0.003 -179.9965 -179.9691 0.0299 0.0284 -179.9725 -179.9998 -0.0005 0.0014 -179.9993 179.9995 -0.001 0.0001 179.9996 0.0008 -179.9989 -179.9998 0.0005 -0.0001 179.9996 179.9995 -0.0008 179.9964 -0.0026 -179.9863 0.013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04675 0.00674 0.01513 0.01592 0.01854 0.01882 0.02191 0.02373 0.02525 0.02690 0.02859 0.03076 0.03387 0.09806 0.10484 0.10940 0.11337 0.12002 0.12265 0.14614 0.17713 0.19179 0.19391 0.19664 0.24841 0.31963 0.32421 0.34001 0.34902 0.35111 0.35437 0.36027 0.36510 0.39284 0.41577 0.45399 0.46039 0.46935 0.51411 0.61278 0.72839 1.12733 R15 A19 A20 R13 R16 1 0.81986 0.44594 0.21743 -0.18702 -0.12133 A21 A22 A23 R3 R14 Angle between quadratic step and forces= 76.31 degrees. 1 2 0.00025237 0.00000005 0.00000004 0.00000000 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 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 2.67756 2.68139 2.73036 2.06141 2.63461 2.06363 2.62965 2.06995 2.64563 2.06972 2.65049 2.06691 2.53388 3.07556 2.99997 2.20423 2.03889 2.14342 2.10088 2.06231 2.11777 2.10310 2.05081 2.11991 2.11247 2.07965 2.11328 2.09025 2.08096 2.11134 2.09089 2.06519 2.10909 2.10891 2.20031 2.34212 1.99113 1.94994 2.17796 3.14156 -0.00001 -0.00007 3.14154 -3.14158 0.00002 0.00005 -3.14153 -3.14105 0.00052 0.00050 -3.14111 -3.14159 -0.00001 0.00002 -3.14158 3.14158 -0.00002 0.00000 3.14159 0.00001 -3.14157 -3.14159 0.00001 -0.00000 3.14159 3.14158 -0.00001 3.14153 -0.00005 -3.14135 0.00023 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00006 -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 0.00002 -0.00002 0.00002 -0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00023 -0.00012 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00025 0.00002 0.00006 -0.00008 0.00011 0.00003 0.00001 0.00007 0.00005 -0.00001 -0.00002 -0.00005 -0.00006 -0.00054 -0.00052 -0.00050 -0.00048 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00005 -0.00024 -0.00023 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00023 -0.00012 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00025 0.00002 0.00006 -0.00008 0.00011 0.00003 0.00001 0.00007 0.00005 -0.00001 -0.00002 -0.00005 -0.00006 -0.00054 -0.00052 -0.00050 -0.00048 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00005 -0.00024 -0.00023 2.67757 2.68140 2.73033 2.06141 2.63461 2.06363 2.62965 2.06995 2.64563 2.06972 2.65049 2.06691 2.53392 3.07556 3.00020 2.20410 2.03888 2.14344 2.10087 2.06232 2.11778 2.10309 2.05082 2.11991 2.11245 2.07966 2.11328 2.09025 2.08096 2.11134 2.09089 2.06518 2.10909 2.10891 2.20055 2.34214 1.99118 1.94986 2.17807 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 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 3.14159 -0.00000 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.001051 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.331524e-08 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 3 3 6 6 7 7 10 12 12 13 14 2 3 13 4 6 5 7 8 10 9 10 11 13 16 14 15 1.4169 1.4189 1.4448 1.0908 1.3942 1.092 1.3916 1.0954 1.4 1.0952 1.4026 1.0938 1.3409 1.6275 1.5875 1.1664 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 1 4 1 1 5 2 2 8 3 3 9 6 6 7 13 1 1 12 13 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 12 13 13 13 14 3 13 13 4 6 6 5 7 7 8 10 10 9 10 10 7 11 11 16 12 14 14 15 116.8196 122.8088 120.3717 118.1617 121.3394 120.4989 117.5028 121.4618 121.0354 119.1553 121.082 119.7627 119.23 120.9709 119.7991 118.3264 120.8418 120.8318 126.0684 134.1935 114.0832 111.7233 124.788 -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 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 3 3 13 13 2 2 13 13 2 2 3 3 1 1 4 4 1 1 5 5 2 2 8 8 3 3 9 9 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 12 12 13 2 2 2 2 3 3 3 3 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 13 13 14 4 6 4 6 5 7 5 7 12 14 12 14 8 10 8 10 9 10 9 10 7 11 7 11 6 11 6 11 1 14 15 179.9983 -0.0005 -0.0041 179.9971 -179.9993 0.0013 0.003 -179.9965 -179.9691 0.0299 0.0284 -179.9725 -179.9998 -0.0005 0.0014 180.0007 179.9995 -0.001 0.0001 -180.0004 0.0008 -179.9989 -179.9998 0.0005 -0.0001 179.9996 179.9995 -0.0008 179.9964 -0.0026 -179.9863 -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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 194 A 183 A 183 322 194 42 42 580.2778789408 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0354929679 0.000000 1.416905 0.000000 1.418931 2.415612 0.000000 2.157899 1.090849 3.402781 0.000000 2.153368 3.398998 1.092027 4.294918 0.000000 2.450755 1.394177 2.783247 2.162729 3.875183 0.000000 2.451712 2.785584 1.391551 3.876425 2.166994 2.406389 0.000000 3.434508 2.152104 3.878572 2.481505 4.970456 1.095373 3.403644 0.000000 3.435805 3.880784 2.150458 4.971610 2.489475 3.403354 1.095249 4.315221 0.000000 2.853914 2.432921 2.431544 3.421551 3.425662 1.400008 1.402580 2.163881 2.166480 0.000000 3.947675 3.425677 3.424216 4.327311 4.332972 2.174032 2.176245 2.504527 2.507474 1.093761 0.000000 2.566419 3.812826 3.108096 4.062180 2.782443 5.010021 4.497577 5.946252 5.159783 5.309512 6.386644 0.000000 1.444842 2.512706 2.484765 2.726344 2.668259 3.786777 3.767227 4.662806 4.634493 4.298530 5.392270 1.340874 0.000000 2.545532 2.872032 3.878694 2.432539 4.232986 4.264258 4.994150 4.855582 5.974680 5.171651 6.231369 2.427734 1.587516 0.000000 3.642142 4.034578 4.899461 3.509957 5.093941 5.424334 6.091196 5.973843 7.032816 6.332350 7.395905 2.764314 2.448209 1.166426 0.000000 4.057185 5.132048 4.733866 5.114396 4.364105 6.434911 6.121508 7.282178 6.780622 6.876615 7.963706 1.627514 2.648848 2.891041 2.512521 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7358544 0.5333224 0.4463180 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= 193 193 193 193 193 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -815.147930912026 -815.147930912 1 8.099729252489e+02 -3.088650182048e+03 8.832869399141e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905499590 LenY= 5905461513 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= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4769 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=158032242. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5905580032 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.16D-14 1.96D-09 XBig12= 4.67D+02 1.62D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.16D-14 1.96D-09 XBig12= 2.47D+02 4.12D+00. 48 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 2.53D+00 2.07D-01. 48 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 1.53D-02 1.57D-02. 48 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 3.39D-05 8.69D-04. 47 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 4.29D-08 3.39D-05. 14 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 4.13D-11 9.95D-07. 3 vectors produced by pass 7 Test12= 1.16D-14 1.96D-09 XBig12= 3.24D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.502 7.139 128.518 -0.004 0.001 49.275 393.357 38.515 318.772 -0.016 -0.018 80.253 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT515.700S Tue May 5 12:13:24 2026 -88.65004 -14.22663 -14.20331 -10.06435 -10.06390 -10.06239 -10.05885 -10.04982 -10.04979 -10.04050 -10.01851 -7.74496 -5.71295 -5.70842 -5.70753 -0.87276 -0.71449 -0.64125 -0.60475 -0.59712 -0.52961 -0.47086 -0.45558 -0.40111 -0.38886 -0.33725 -0.31206 -0.29970 -0.28989 -0.28727 -0.26257 -0.23652 -0.23376 -0.22064 -0.21361 -0.20096 -0.16059 -0.12609 -0.11865 -0.09342 -0.03395 -0.02613 0.11616 0.12211 0.12594 0.14837 0.17531 0.21283 0.22857 0.23396 0.26852 0.27683 0.31240 0.31595 0.36420 0.40504 0.41209 0.42434 0.44811 0.45071 0.48434 0.50898 0.52209 0.53789 0.54184 0.56810 0.57393 0.58729 0.59667 0.61994 0.62489 0.64541 0.65906 0.66154 0.67704 0.68613 0.70219 0.71171 0.72053 0.75046 0.76215 0.76639 0.77221 0.78283 0.78946 0.80933 0.81990 0.83002 0.84101 0.84676 0.85609 0.86286 0.87889 0.89048 0.90692 0.91405 0.91446 0.94563 0.96860 0.97749 1.00018 1.00309 1.01248 1.04446 1.06871 1.11593 1.14417 1.18402 1.19559 1.24761 1.28508 1.30981 1.33574 1.36479 1.37646 1.38044 1.38386 1.40154 1.42606 1.43888 1.44978 1.46999 1.47109 1.63778 1.68385 1.78341 1.79503 1.79600 1.84849 1.86722 1.87900 1.88036 1.88793 1.89196 1.91114 1.91774 1.98986 1.99366 2.00840 2.04224 2.06563 2.08903 2.10888 2.10927 2.11367 2.14808 2.19027 2.23503 2.24417 2.26437 2.26891 2.27587 2.33038 2.37252 2.38786 2.43276 2.43929 2.45033 2.47576 2.47683 2.59353 2.59768 2.60776 2.70761 2.74302 2.74686 2.78171 2.78481 2.82106 2.83463 2.84561 2.86501 2.92166 3.00239 3.02701 3.13601 3.17436 3.18507 3.25978 3.36820 3.45340 3.60376 3.75729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C H H C C H H C H C C N N S 0.112098 -0.038817 -0.047362 -0.044785 -0.042299 0.027473 0.024111 -0.062263 -0.061872 -0.012467 -0.068627 -0.262396 0.011828 -0.098572 -0.193473 -0.242577 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 10 12 13 14 15 16 C C C C C C C C N N S 0.112098 -0.083602 -0.089661 -0.034791 -0.037760 -0.081094 -0.262396 0.011828 -0.098572 -0.193473 -0.242577 -1.00000 2.23874386e+00 1.58264460e-01 -9.27508116e-05 2.21501785e+02 7.13885289e+00 1.28518014e+02 -3.68521881e-03 1.49841376e-03 4.92747878e+01 -326.2282 -3.4913 -2.5928 -1.0615 -0.0020 0.0013 0.0018 64.1145 96.7888 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 -326.2282 64.1138 96.7888 140.2659 247.2794 250.1706 346.2628 411.7978 428.1105 479.0969 501.9611 595.6370 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0.251297e+00 -0.599812 -1.381118 0.120604e+03 2.081362 4.792512 1 0.375788e+01 0.574943 1.323855 2 0.267978e+01 0.428099 0.985735 3 0.203335e+01 0.308212 0.709685 4 0.143518e+01 0.156905 0.361288 5 0.142657e+01 0.154295 0.355276 6 0.123163e+01 0.090480 0.208338 7 0.115885e+01 0.064028 0.147431 8 0.114508e+01 0.058837 0.135477 9 0.110996e+01 0.045307 0.104323 10 0.109735e+01 0.040347 0.092902 11 0.105983e+01 0.025236 0.058109 12 0.105960e+01 0.025141 0.057890 0.100000e+01 0.000000 0.000000 0.803088e+08 7.904763 18.201389 0.107549e+07 6.031604 13.888282 OPT ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6903 0.4023 -0.0002 5.7045 -105.2055 -80.3367 -75.3940 -0.4520 0.0012 0.0030 -18.2268 6.6421 11.5847 -0.4520 0.0012 0.0030 41.6091 1.9094 -0.0022 19.3806 4.5589 -0.0030 -9.9444 3.6663 0.0005 -0.0021 -2907.6607 -613.4624 -83.2299 -16.7748 0.0295 2.1832 0.0121 0.0164 -0.0049 -588.3650 -480.5549 -117.1925 0.0152 0.0028 -5.3690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -815.1479309 8.697E-9 1.969E-5 0.1083166 0.1170123 -13.5235594,4.9106013,8.6129581,-0.7890865,0.0008193,0.0022849 C01 [X(C8H5N2S1)] 2.2341873 0.2131405 -0.0000928 1.8926992 0.033058 -0.0000388 0.1286262 -0.0402047 -0.0000185 -0.0000761 0.0000112 0.0844254 -0.6538819 0.0053731 0.0000095 -0.5590876 -0.0603097 0.0000547 -0.0000307 -0.0000296 -0.1612921 -0.6332031 -0.0121952 0.0000214 0.4995236 -0.0200449 0.0000491 0.0000277 -0.0000058 -0.1498339 0.0727117 0.0834822 0.0000205 0.0582772 -0.0120437 -0.0000463 0.0000258 -0.000004 0.1060876 0.0572281 -0.0953827 -0.0000289 -0.0457264 -0.0150472 -0.0000445 -0.0000115 -0.0000128 0.0986439 0.4247364 -0.0308471 -0.0000134 -0.0041375 0.2020389 0.0000704 0.0000603 0.0000823 -0.1384557 0.3871869 0.0373932 0.000019 0.0246093 0.2023244 0.000072 -0.0000117 0.0000775 -0.1398547 -0.0340097 -0.1063555 -0.0000275 -0.1471748 -0.1365017 -0.0000568 -0.0000545 -0.0000558 0.0982178 -0.0317224 0.1010805 0.0000213 0.1435307 -0.1309575 -0.0000523 0.0000377 -0.000048 0.0992707 -0.3962934 -0.003033 0.0000209 0.0028182 -0.2319018 -0.0000153 0.0000097 -0.000005 -0.1998783 -0.2236927 -0.0020295 -0.000013 0.000411 0.050143 -0.0000179 -0.0000281 -0.0000118 0.1162376 1.3120336 0.8193896 -0.0002476 0.7642131 -0.5413065 0.0000668 -0.0000556 0.0000473 -0.2784972 -1.315143 -0.0224731 0.0000387 -0.7705598 0.0506574 -0.0000723 0.0001787 -0.0000664 -0.1181523 -0.2023118 -1.4689043 0.0004181 -0.5571007 -0.0531077 0.0000496 0.0000344 0.0002836 -0.0160842 -0.2994325 1.4275651 -0.0004144 0.5026132 -0.2221983 -0.0000093 -0.0000731 -0.0002351 -0.2064196 -1.3569055 -0.7661212 0.0002141 -0.0408355 -0.0415401 -0.0000295 -0.0000332 -0.0000276 -0.1944152 221.0956469|9.4107688|128.9241524|-0.0037209|0.0014076|49.2747878 0.000001357 -0.000006802 0.000000061 0.000002399 -0.000001069 -0.000004749 -0.000002365 0.000000541 0.000002337 0.000001892 0.000000132 0.000000999 0.000000790 -0.000000290 0.000000439 0.000000609 0.000000747 -0.000000607 -0.000000050 -0.000001996 0.000000373 0.000000799 -0.000000751 0.000000187 0.000000014 -0.000000061 -0.000000204 -0.000000887 -0.000000659 0.000000327 0.000000042 -0.000000577 -0.000000290 -0.000024863 -0.000037102 -0.000004707 0.000039769 0.000067805 -0.000005295 -0.000070638 -0.000015943 0.000020169 0.000064991 -0.000001075 -0.000013629 -0.000013858 -0.000002901 0.000004589 156.164 Gaussian 16 5-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 C1[X(C8H5N2S)] RB3LYP def2TZVP SP #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solvent=Tetrahydrofuran) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 chk=ts_1_opt_from_int_1_deprot.chk nproc=16 mem=44GB #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solve 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=20,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 1 1 12 12 1 1 12 1 12 12 14 14 32 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 14.0030740 31.9720718 0 0 0 1 1 0 0 1 1 0 1 0 0 2 2 0 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 4.5500000 4.5500000 13.6000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 377 A 377 619 432 42 42 580.2778789408 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0354929679 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.416905 0.000000 1.418931 2.415612 0.000000 2.157899 1.090849 3.402781 0.000000 2.153368 3.398998 1.092027 4.294918 0.000000 2.450755 1.394177 2.783247 2.162729 3.875183 0.000000 2.451712 2.785584 1.391551 3.876425 2.166994 2.406389 0.000000 3.434508 2.152104 3.878572 2.481505 4.970456 1.095373 3.403644 0.000000 3.435805 3.880784 2.150458 4.971610 2.489475 3.403354 1.095249 4.315221 0.000000 2.853914 2.432921 2.431544 3.421551 3.425662 1.400008 1.402580 2.163881 2.166480 0.000000 3.947675 3.425677 3.424216 4.327311 4.332972 2.174032 2.176245 2.504527 2.507474 1.093761 0.000000 2.566419 3.812826 3.108096 4.062180 2.782443 5.010021 4.497577 5.946252 5.159783 5.309512 6.386644 0.000000 1.444842 2.512706 2.484765 2.726344 2.668259 3.786777 3.767227 4.662806 4.634493 4.298530 5.392270 1.340874 0.000000 2.545532 2.872032 3.878694 2.432539 4.232986 4.264258 4.994150 4.855582 5.974680 5.171651 6.231369 2.427734 1.587516 0.000000 3.642142 4.034578 4.899461 3.509957 5.093941 5.424334 6.091196 5.973843 7.032816 6.332350 7.395905 2.764314 2.448209 1.166426 0.000000 4.057185 5.132048 4.733866 5.114396 4.364105 6.434911 6.121508 7.282178 6.780622 6.876615 7.963706 1.627514 2.648848 2.891041 2.512521 0.000000 C8H5N2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 2.7358544 0.5333224 0.4463180 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= 427 427 427 427 427 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -815.513015298159 -815.602705681785 -0.089690383625 -815.738104252151 -0.135398570367 -815.136886226084 0.601218026067 -815.755082293975 -0.618196067892 -815.820113156492 -0.065030862517 -815.821403071731 -0.001289915239 -815.821598420365 -0.000195348633 -815.821621000149 -0.000022579784 -815.821624058863 -0.000003058714 -815.821624289513 -0.000000230650 -815.821624317621 -0.000000028109 -815.821624323073 -0.000000005451 -815.821624323417 -0.000000000345 -815.821624323441 -0.000000000024 -815.821624323 15 8.128063942453e+02 -3.092535283589e+03 8.836656365200e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905196124 LenY= 5905009059 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. PT794.100S Tue May 5 12:14:14 2026 -88.80091 -14.35593 -14.33215 -10.17192 -10.16770 -10.15857 -10.15837 -10.15376 -10.15236 -10.15227 -10.14476 -7.87736 -5.83937 -5.83543 -5.83477 -1.02157 -0.83757 -0.77578 -0.72928 -0.72395 -0.66280 -0.59172 -0.57713 -0.53900 -0.50346 -0.45704 -0.43416 -0.42285 -0.41411 -0.39988 -0.39743 -0.36204 -0.35566 -0.35274 -0.33406 -0.31773 -0.29099 -0.24709 -0.23959 -0.23390 -0.16889 -0.16706 -0.01761 -0.01276 -0.00257 0.01314 0.07298 0.09153 0.10164 0.11093 0.12451 0.13245 0.14350 0.14787 0.16178 0.17253 0.19811 0.20807 0.21579 0.22393 0.23045 0.23635 0.24622 0.25258 0.25366 0.25820 0.26278 0.27789 0.29684 0.30323 0.30600 0.31792 0.32017 0.34628 0.34851 0.35201 0.36068 0.37110 0.38138 0.38310 0.38575 0.40360 0.41696 0.42199 0.43098 0.43339 0.43852 0.44229 0.44853 0.45460 0.48523 0.48648 0.49255 0.49576 0.50942 0.51764 0.52653 0.53478 0.53974 0.57674 0.58295 0.58605 0.60816 0.62367 0.64475 0.66122 0.66650 0.68382 0.69378 0.70020 0.71042 0.72470 0.73475 0.75664 0.76322 0.76439 0.77315 0.78932 0.79487 0.80607 0.82574 0.84028 0.86283 0.87636 0.90826 0.91043 0.91927 0.92614 0.94310 0.96237 0.99368 1.01760 1.02487 1.04533 1.07248 1.08125 1.09207 1.09513 1.11851 1.13434 1.16047 1.18733 1.21330 1.21981 1.22315 1.24306 1.24928 1.26207 1.28242 1.29338 1.29722 1.30360 1.32068 1.36709 1.37623 1.42407 1.42532 1.44377 1.45873 1.47980 1.48451 1.49838 1.51139 1.51309 1.53756 1.53852 1.56575 1.58112 1.58532 1.58960 1.62237 1.62361 1.63746 1.64569 1.65557 1.66237 1.66440 1.69382 1.69471 1.69975 1.70853 1.72157 1.72715 1.74930 1.76191 1.76858 1.78795 1.82331 1.83419 1.84830 1.86075 1.88381 1.88457 1.90697 1.92917 1.94910 1.96573 1.97570 1.98950 2.03543 2.05085 2.05720 2.07655 2.08352 2.09328 2.11680 2.13783 2.15159 2.15928 2.18797 2.21833 2.22014 2.25092 2.29029 2.30027 2.30134 2.33623 2.39237 2.40811 2.41391 2.48234 2.48796 2.51226 2.54942 2.56061 2.56974 2.59424 2.60592 2.62185 2.64786 2.65978 2.66053 2.66426 2.69486 2.69967 2.71378 2.72937 2.73440 2.74894 2.77572 2.78230 2.79252 2.80774 2.81921 2.84430 2.85032 2.85496 2.88904 2.91600 2.91666 2.93147 2.94031 2.96413 2.99055 3.02442 3.04864 3.05709 3.07670 3.12246 3.13780 3.14575 3.15649 3.16516 3.17807 3.19708 3.20372 3.20824 3.21897 3.22329 3.24366 3.24966 3.26785 3.29467 3.30989 3.32334 3.34003 3.35699 3.37059 3.37651 3.41265 3.41615 3.44428 3.45328 3.46331 3.46946 3.48650 3.51311 3.51970 3.53346 3.53377 3.57451 3.57730 3.59600 3.62739 3.63276 3.63299 3.70418 3.71829 3.72152 3.76372 3.78748 3.78822 3.82550 3.83415 3.88838 3.93035 3.95400 3.96859 3.97111 4.01103 4.02540 4.04962 4.07607 4.12718 4.15250 4.15756 4.19224 4.21426 4.22214 4.25769 4.26457 4.29784 4.32073 4.32554 4.34816 4.35153 4.39039 4.39418 4.46898 4.52278 4.54045 4.59827 4.65646 4.66096 4.69334 4.69864 4.71763 4.73164 4.76387 4.79624 4.81314 4.86853 4.88290 4.90638 4.95150 4.99246 4.99480 5.06058 5.08170 5.10625 5.13532 5.19499 5.27692 5.34339 5.43121 5.45279 5.52732 5.61019 5.77440 6.11153 6.16798 6.37397 6.86348 8.89201 9.01697 9.44237 20.15551 22.10951 22.39251 22.54854 22.57245 22.71792 22.78116 22.91682 23.23745 31.70846 32.41563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C H H C C H H C H C C N N S 0.153042 -0.248907 -0.215738 0.132927 0.129285 -0.138590 -0.125797 0.131046 0.131600 -0.182575 0.132992 -0.295035 -0.035337 0.016964 -0.276581 -0.309296 -1.00000 8.8898 0.8067 -0.0003 8.9263 -101.6880 -80.4885 -77.7917 -1.3730 0.0016 0.0042 -15.0320 6.1676 8.8644 -1.3730 0.0016 0.0042 97.9075 3.1811 -0.0028 33.5786 6.0468 -0.0026 -6.7455 4.3276 0.0001 -0.0008 -2825.8709 -621.1083 -96.6013 -29.3598 0.0365 -3.6776 0.0211 0.0187 -0.0028 -586.3360 -500.8709 -124.6647 0.0244 0.0034 -7.0319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GATCHAN83 AARTIGAS 2026-05-05T00:00:00.000 0 spe -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-815.8216243 RMSD=5.879e-09 Dipole=3.4886617,0.4030996,-0.0001318 Quadrupole=-11.1163461,4.5258779,6.5904682,-1.4060913,0.001123,0.0031534 PG=C01 [X(C8H5N2S1)] 0 0.7415503757 -0.0508246391 -0.0000446447 0 1.4851908018 1.1552508943 0.0002572733 0 1.4834324058 -1.2603603708 -0.000309565 0 0.9367808485 2.0982242301 0.0004355549 0 0.9214240279 -2.1966665609 -0.0005552425 0 2.8793458685 1.1475200438 0.0003021412 0 2.8749824805 -1.2588649185 -0.0002477537 0 3.4182843859 2.1011375145 0.0005417605 0 3.4108383271 -2.2140768275 -0.000450258 0 3.5954606968 -0.0554775714 0.000059903 0 4.6892209498 -0.0569580346 0.0001143504 0 -1.6181895452 -1.0598500933 0.0002373804 0 -0.7030001452 -0.079864709 -0.0000383772 0 -1.3798057981 1.3561514201 -0.0004210356 0 -2.5300557046 1.5497347978 -0.0002447816 0 -3.2336639753 -0.8622551754 0.0002612945