Gaussian 16 GINC-DALTON-N07 MUMA Title Card Required ES64L-G16RevC.01 17-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 C1[X(C7H7NO2)] C1[X(C7H7NO2)] RwB97XD Gen FOpt #p opt pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 130.0804 0 1 AuxInfo=1/0/N:1;2;3;6;8;10;14;12;9;13;4;5;7;11;15;16;17/rA:17nC0C0C0H0H0C0H0C0O0C0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.7125,4.0724,-1.2059;1.7114,4.0731,1.2103;2.4108,5.2797,-1.2063;1.4383,3.5953,-2.158;1.4358,3.5976,2.1627;2.7589,5.8845,.0021;2.6868,5.7552,-2.1586;3.5299,7.2177,.0014;2.9058,8.3104,.0029;1.363,3.4688,.0024;.8277,2.5423,.0027;2.409,5.2813,1.2101;4.9598,7.2138,-.0011;5.4409,8.5592,.0569;5.0739,9.0313,.9442;6.5108,8.5551,.0715;5.098,9.0979,-.8017; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-1570029.inp" -scrdir="/home/shared/scratch/" chk=py-COOMe.chk nprocshared=20 mem=40GB #p opt pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ul 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 1 1 12 1 12 16 12 1 14 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 0 1 2 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 6 6 8 8 10 13 14 14 14 3 4 10 5 10 12 6 7 8 12 9 13 11 14 15 16 17 1.3947 1.0997 1.3952 1.0996 1.3948 1.3951 1.3954 1.0997 1.54 1.3948 1.2584 1.43 1.07 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 4 5 5 10 1 1 6 3 3 8 6 6 9 1 1 2 2 8 13 13 13 15 15 16 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 12 13 14 14 14 14 14 14 4 10 10 10 12 12 6 7 7 8 12 12 9 13 13 2 11 11 6 14 15 16 17 16 17 17 120.0106 120.0086 119.9808 120.008 119.992 120.0 119.9942 120.0128 119.993 119.9811 119.994 120.0249 120.2269 119.8865 119.8865 119.9985 120.0125 119.989 120.0047 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 4 4 10 10 3 3 4 4 5 5 12 12 5 10 1 1 7 7 3 3 12 12 3 8 6 9 8 8 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 8 8 13 13 13 3 3 3 3 10 10 10 10 10 10 10 10 12 12 6 6 6 6 8 8 8 8 12 12 13 13 14 14 14 6 7 6 7 2 11 2 11 1 11 1 11 6 6 8 12 8 12 9 13 9 13 2 2 14 14 15 16 17 -179.9777 0.041 -0.0568 179.9619 0.0323 -179.9677 179.9532 -0.0468 179.9892 -0.0108 0.0149 -179.9851 179.9881 -0.0376 -179.9964 0.0341 -0.0151 -179.9846 90.1684 -89.8316 -89.8621 90.1379 0.0131 -179.9563 -177.5253 2.4747 59.0642 179.0643 -60.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 187 RedAO= T EigKep= 8.30D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Berny optimization. local minimum Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00368 0.01560 0.01887 0.02027 0.02109 0.02131 0.02169 0.02185 0.02359 0.03401 0.07083 0.10250 0.10717 0.15226 0.15871 0.15976 0.16015 0.16058 0.16366 0.16602 0.21891 0.22025 0.23487 0.25025 0.25564 0.27348 0.29078 0.33210 0.33742 0.33814 0.34285 0.36877 0.37170 0.37237 0.37251 0.39966 0.42245 0.43947 0.46237 0.46511 0.47082 0.53177 0.54675 0.84160 -4.36323312e-10 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 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 2.62869 2.05031 2.62363 2.05341 2.63489 2.52114 2.63140 2.04735 2.84038 2.53059 2.30064 2.50807 2.04913 2.71309 2.06370 2.05754 2.06370 2.10173 2.07196 2.10949 2.10140 2.02864 2.15314 2.06691 2.12027 2.09601 2.06238 2.15340 2.06740 2.14153 1.98235 2.15930 2.06892 2.11897 2.09529 2.05203 2.02546 1.92778 1.84062 1.92781 1.92462 1.91729 1.92463 3.14158 0.00001 0.00000 -3.14157 0.00000 -3.14159 -3.14158 0.00001 3.14155 -0.00004 -0.00000 -3.14159 -3.14156 -0.00001 3.14159 -0.00001 -0.00002 3.14156 -0.00019 3.14141 3.14141 -0.00017 0.00002 -3.14159 3.14154 -0.00005 1.06242 -3.14150 -1.06222 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 0.00010 0.00011 0.00011 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00008 0.00008 0.00005 0.00005 -0.00002 0.00001 0.00009 0.00008 -0.00013 -0.00012 -0.00013 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00018 0.00017 0.00016 0.00016 -0.00003 -0.00001 0.00006 0.00006 -0.00008 -0.00007 -0.00008 2.62869 2.05031 2.62363 2.05341 2.63489 2.52114 2.63140 2.04735 2.84038 2.53059 2.30063 2.50808 2.04913 2.71310 2.06370 2.05754 2.06370 2.10173 2.07197 2.10949 2.10140 2.02864 2.15314 2.06691 2.12028 2.09600 2.06239 2.15340 2.06739 2.14154 1.98234 2.15931 2.06892 2.11897 2.09529 2.05203 2.02547 1.92780 1.84063 1.92780 1.92462 1.91728 1.92463 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00001 3.14159 0.00000 -0.00001 3.14159 -0.00001 3.14158 3.14157 -0.00002 -0.00001 3.14159 -3.14159 0.00001 1.06234 -3.14157 -1.06230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000266 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.180511e-10 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 2 3 3 6 6 8 8 10 13 14 14 14 3 4 10 5 10 12 6 7 8 12 9 13 11 14 15 16 17 1.391 1.085 1.3884 1.0866 1.3943 1.3341 1.3925 1.0834 1.5031 1.3391 1.2174 1.3272 1.0844 1.4357 1.0921 1.0888 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 3 3 4 5 5 10 1 1 6 3 3 8 6 6 9 1 1 2 2 8 13 13 13 15 15 16 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 12 13 14 14 14 14 14 14 4 10 10 10 12 12 6 7 7 8 12 12 9 13 13 2 11 11 6 14 15 16 17 16 17 17 120.4202 118.7148 120.865 120.4015 116.2325 123.3659 118.4252 121.4824 120.0924 118.1657 123.3808 118.4535 122.7009 113.58 123.7191 118.5406 121.4082 120.0512 117.5727 116.0502 110.4539 105.4598 110.4552 110.2728 109.8525 110.2733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 3 3 4 4 5 5 12 12 5 10 1 1 7 7 3 3 12 12 3 8 6 9 8 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 8 8 13 13 3 3 3 3 10 10 10 10 10 10 10 10 12 12 6 6 6 6 8 8 8 8 12 12 13 13 14 14 6 7 6 7 2 11 2 11 1 11 1 11 6 6 8 12 8 12 9 13 9 13 2 2 14 14 15 16 179.9995 0.0006 0.0002 -179.9988 0.0003 -179.9999 -179.9991 0.0007 -180.0026 -0.0024 -0.0001 180.0 -179.9981 -0.0005 180.0 -0.0008 -0.0011 179.9981 -0.0111 179.9893 179.9896 -0.01 0.001 180.0002 -180.0032 -0.0028 60.8721 -179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 4 5 7 11 15 16 17 6-31g(d,p) 1 2 3 6 8 10 14 6-31g(d,p) 9 13 6-31+g(d,p) 12 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 17 17 17 1.00e+00 60 F Grimme-D2 -0.0067058156 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:1;2;3;6;8;10;14;12;9;13;4;5;7;11;15;16;17/rA:17nC0C0C0H0H0C0H0C0O0C0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.7125,4.0724,-1.2059;1.7114,4.0731,1.2103;2.4108,5.2797,-1.2063;1.4383,3.5953,-2.158;1.4358,3.5976,2.1627;2.7589,5.8845,.0021;2.6868,5.7551,-2.1586;3.5299,7.2177,.0014;2.9058,8.3104,.0029;1.363,3.4688,.0024;.8277,2.5423,.0027;2.409,5.2813,1.2101;4.9598,7.2138,-.0011;5.4409,8.5592,.0569;5.0739,9.0313,.9442;6.5108,8.5551,.0715;5.098,9.0979,-.8017; 0.000000 2.416183 0.000000 1.394712 2.790080 0.000000 1.099655 3.412938 2.165330 0.000000 3.413128 1.099604 3.889684 4.320704 0.000000 2.416260 2.416236 1.395427 3.413316 3.412999 0.000000 2.165375 3.889760 1.099680 2.494768 4.989364 2.165806 0.000000 3.827971 3.828376 2.542941 4.707347 4.707530 1.540000 2.741390 0.000000 4.565781 4.564966 3.300390 5.390324 5.388470 2.430306 3.354039 1.258400 0.000000 1.395160 1.394829 2.416205 2.165414 2.165365 2.790065 3.413229 4.330065 5.081497 0.000000 2.141205 2.140659 3.385413 2.480007 2.479717 3.860065 4.295388 5.400065 6.131034 1.070000 0.000000 2.789946 1.395138 2.416356 3.889601 2.165471 1.394825 3.413209 2.542987 3.298416 2.416183 3.385322 0.000000 4.676067 4.678007 3.419213 5.490628 5.493371 2.571214 3.456760 1.430000 2.328477 5.192542 6.236780 3.421718 0.000000 5.968895 5.946825 4.640328 6.750334 6.715074 3.788155 4.511781 2.335595 2.547913 6.522643 7.582070 4.611608 1.430000 0.000000 6.365012 5.996749 5.078538 7.238201 6.651690 4.018579 5.104787 2.561707 2.471156 6.752747 7.811773 4.608127 2.051796 1.070000 0.000000 6.689595 6.664797 5.401051 7.436427 7.396274 4.605828 5.237929 3.267997 3.614000 7.237088 8.273820 5.370180 2.051796 1.070000 1.747303 0.000000 6.073003 6.384795 4.686560 6.746249 7.242364 4.055024 4.339251 2.576679 2.464434 6.803230 7.865021 5.083725 2.051796 1.070000 1.747303 1.747303 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:1;2;3;6;8;10;14;12;9;13;4;5;7;11;15;16;17/rA:17nC0C0C0H0H0C0H0C0O0C0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.3559,1.1882,-.124;-2.3435,-1.2277,-.0896;-.9687,1.1977,.0201;-2.9079,2.1366,-.1955;-2.8853,-2.1836,-.1329;-.2685,-.006,.1104;-.4267,2.1535,.0631;1.2632,.0048,.2696;1.7808,.0216,1.4165;-3.0434,-.0245,-.1793;-4.1076,-.0318,-.2904;-.956,-1.2184,.0556;2.1002,-.0043,-.8898;3.4718,-.0497,-.4879;3.6428,-.9282,.0985;4.0972,-.073,-1.3559;3.7019,.8181,.0942; 3.6096977 0.7397339 0.7013950 -19.33335 -19.29008 -14.47851 -10.46417 -10.37505 -10.35135 -10.32983 -10.32473 -10.32193 -10.31265 -1.19994 -1.11953 -1.03790 -0.90573 -0.88587 -0.81717 -0.74832 -0.72995 -0.67033 -0.62867 -0.58924 -0.58298 -0.57282 -0.55923 -0.54312 -0.51299 -0.49210 -0.48959 -0.46895 -0.45987 -0.44678 -0.39516 -0.39019 -0.36874 -0.35708 -0.34634 0.02202 0.03844 0.04430 0.13066 0.15969 0.16642 0.17108 0.18540 0.19837 0.21883 0.22046 0.22419 0.23102 0.24507 0.25621 0.26168 0.27075 0.27885 0.29262 0.29533 0.30331 0.32230 0.33844 0.35774 0.36453 0.37663 0.38785 0.40992 0.41449 0.43115 0.50068 0.58705 0.59303 0.60779 0.64050 0.67071 0.68663 0.69320 0.70298 0.71349 0.73151 0.75692 0.77714 0.78204 0.80085 0.80888 0.83324 0.86068 0.88294 0.89955 0.91269 0.92361 0.93241 0.96620 0.97097 0.97318 1.00155 1.01648 1.04864 1.08158 1.08298 1.09978 1.11812 1.14074 1.18033 1.21309 1.21839 1.22674 1.24061 1.26516 1.28790 1.31342 1.32192 1.34930 1.38469 1.41637 1.42358 1.44577 1.47417 1.48233 1.49216 1.55346 1.56992 1.57883 1.64974 1.65883 1.74779 1.79324 1.83297 1.85225 1.87564 1.89350 1.90608 1.91655 1.95114 1.96534 1.97315 1.99458 2.02530 2.03118 2.05412 2.06752 2.06928 2.09888 2.11859 2.13705 2.15756 2.18217 2.20804 2.22091 2.28819 2.34558 2.35102 2.36555 2.39905 2.45505 2.45982 2.47201 2.50396 2.53441 2.55081 2.56930 2.59653 2.60514 2.63102 2.64152 2.68310 2.69517 2.73645 2.74711 2.75524 2.79032 2.80880 2.86431 2.90883 2.97897 2.99053 3.02982 3.05463 3.07289 3.12215 3.19829 3.23885 3.32184 3.36711 3.39297 3.40521 3.54078 3.56263 3.59060 3.92807 1-A. -2.8276 3.0548 -2.0629 4.6457 -33.4663 -53.8354 -65.7387 -0.8740 -3.0944 0.2650 17.5472 -2.8220 -14.7252 -0.8740 -3.0944 0.2650 4.3570 15.2973 -6.4350 -7.4679 -3.4770 -18.6471 0.3238 0.1526 -0.6062 -0.0191 -1283.0212 -277.8927 -189.0322 4.8265 -31.8370 -2.4820 1.3208 -16.9792 0.3681 -278.9694 -331.4186 -84.7294 0.3318 5.5231 -0.4278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:1;2;3;6;8;10;14;12;9;13;4;5;7;11;15;16;17/rA:17nC0C0C0H0H0C0H0C0O0C0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.2785,4.2611,-1.0914;2.357,3.9923,1.0266;2.0078,5.434,-1.2567;.5863,3.9318,-1.8592;2.5185,3.4396,1.9482;2.8844,5.8176,-.245;1.9052,6.0434,-2.1466;3.6695,7.086,-.4297;3.5681,7.7837,-1.4222;1.4549,3.5243,.072;.9091,2.6036,.2461;3.0627,5.1151,.881;4.4751,7.3646,.5876;5.2512,8.5664,.4665;4.5967,9.4364,.3814;5.8399,8.6251,1.3806;5.9084,8.5101,-.4039; 0.000000 2.391968 0.000000 1.391042 2.722880 0.000000 1.084975 3.386350 2.154192 0.000000 3.383986 1.086619 3.809133 4.297901 0.000000 2.391245 2.286283 1.392477 3.382805 3.255589 0.000000 2.163994 3.805319 1.083411 2.506229 4.891084 2.150724 0.000000 3.759620 3.662564 2.484768 4.636676 4.502763 1.503066 2.673438 0.000000 4.214309 4.673137 2.825385 4.890745 5.597494 2.391359 2.513639 1.217445 0.000000 1.388367 1.394324 2.391302 2.156454 2.158317 2.720926 3.386892 4.223968 4.984068 0.000000 2.161596 2.152730 3.387727 2.510076 2.487232 3.804329 4.306884 5.307368 6.056952 1.084355 0.000000 2.793399 1.334128 2.405037 3.878371 2.059662 1.339133 3.371604 2.443454 3.561116 2.402125 3.368800 0.000000 4.761203 4.006428 3.635381 5.735337 4.591821 2.369965 3.978120 1.327214 2.244462 4.912791 5.958198 2.672300 0.000000 6.061735 5.441714 4.827037 6.974925 5.995548 3.696421 4.938486 2.344435 2.648097 6.323777 7.379499 4.107628 1.435708 0.000000 6.321645 5.922064 5.040273 7.169671 6.537212 4.052145 5.014633 2.653659 2.653717 6.702220 7.765544 4.612627 2.085587 1.092066 0.000000 6.779445 5.806742 5.641126 7.753913 6.184068 4.388510 5.881045 3.218100 3.704606 6.852618 7.864972 4.503571 2.019933 1.088803 1.789437 0.000000 6.321623 5.921963 5.040262 7.169674 6.537098 4.052080 5.014673 2.653596 2.653613 6.702157 7.765479 4.612516 2.085600 1.092062 1.787519 1.789439 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:1;2;3;6;8;10;14;12;9;13;4;5;7;11;15;16;17/rA:17nC0C0C0H0H0C0H0C0O0C0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.4903,.9759,.0001;-2.0032,-1.366,-.0001;-1.119,1.2093,.0001;-3.1889,1.806,.0001;-2.3243,-2.404,-.0001;-.26,.1134,0;-.7163,2.2151,.0001;1.2206,.3724,0;1.692,1.4949,-.0002;-2.9435,-.3364,0;-4.0027,-.5685,0;-.6856,-1.1563,-.0001;1.9532,-.7344,.0001;3.3767,-.5482,0;3.6906,-.0047,.8938;3.8006,-1.5511,.0001;3.6905,-.0048,-.8938; 3.6203733 0.8616740 0.6991176 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= 197 197 197 197 197 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 187 RedAO= T EigKep= 7.24D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 197 197 197 197 197 MxSgAt= 17 MxSgA2= 17. 1 -1.11244553e+00 1.20183916e+00 -8.11615512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 1 1 6 1 6 8 6 1 7 8 6 1 1 1 -0.002130860 -0.001936723 -0.000808797 0.022503248 0.041907835 -0.020773733 0.005030162 0.009076315 -0.011044878 0.002842303 0.004912299 0.008416968 0.006274239 0.011105794 -0.004991651 -0.002584498 -0.035496829 0.030166244 -0.001858662 -0.003897118 0.008064880 0.001563119 0.054396475 0.008707081 0.032308465 -0.066094828 -0.000749272 0.005200244 0.009040757 -0.000965013 -0.005225802 -0.009624946 0.000661750 -0.001648056 -0.006343171 -0.016895108 -0.067824223 -0.012773453 0.001002760 -0.000947403 -0.004018186 -0.001206518 -0.004039825 0.008392005 0.012664036 0.014076218 -0.008160282 -0.000186104 -0.003538671 0.009514053 -0.012062645 0.067824223 0.019820652 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -476.029043653382 -476.029044378223 -0.000000724841 -476.029044433058 -0.000000054835 -476.029044435419 -0.000000002360 -476.029044435820 -0.000000000401 -476.029044435892 -0.000000000072 -476.029044435896 -0.000000000004 -476.029044436 7 4.728357390332e+02 -2.098966565604e+03 6.561062464173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368625045 LenY= 5368585795 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 /home/support/apps/apps/gaussian/g16/l716.exe) PT7083.100S 2024-04-17T22:45:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H H C H C O C H N O C H H H -0.123073 0.049053 -0.128662 0.192391 0.198829 0.145160 0.194714 0.601611 -0.537738 -0.134249 0.183433 -0.527788 -0.464262 -0.145973 0.164297 0.167570 0.164686 -0.00000 -19.32387 -19.26808 -14.46459 -10.43709 -10.35087 -10.33907 -10.33797 -10.31881 -10.31349 -10.31159 -1.22110 -1.12617 -1.05911 -0.91103 -0.88565 -0.82798 -0.74464 -0.73012 -0.66700 -0.63318 -0.59236 -0.57883 -0.57416 -0.55820 -0.53683 -0.50914 -0.50756 -0.48642 -0.47315 -0.45649 -0.44014 -0.39366 -0.38076 -0.37330 -0.34902 -0.34594 0.00969 0.04445 0.12604 0.13484 0.16470 0.17268 0.17753 0.19002 0.20469 0.22548 0.22632 0.23356 0.24314 0.24498 0.25724 0.27406 0.28451 0.28768 0.29962 0.32175 0.32947 0.33505 0.35283 0.36861 0.37567 0.39353 0.40880 0.43210 0.45425 0.49728 0.54868 0.59837 0.62527 0.64292 0.66709 0.67493 0.69521 0.71550 0.72354 0.74173 0.74511 0.77352 0.79412 0.80331 0.81435 0.84557 0.84844 0.88743 0.89830 0.91746 0.93125 0.93941 0.95226 0.96766 0.98166 0.99957 1.00204 1.05610 1.05986 1.07919 1.09456 1.12305 1.15083 1.16752 1.20647 1.21664 1.23175 1.24444 1.25336 1.26746 1.31840 1.32360 1.35334 1.36443 1.40885 1.41764 1.42627 1.47527 1.47767 1.49550 1.54111 1.55364 1.57224 1.57259 1.63988 1.72618 1.73852 1.82275 1.82926 1.84815 1.89809 1.91164 1.95727 1.96465 1.98317 2.00824 2.01573 2.02914 2.05680 2.06883 2.07539 2.08480 2.12336 2.12686 2.13933 2.15806 2.19556 2.20369 2.24297 2.26361 2.26706 2.37588 2.39342 2.43845 2.45200 2.46894 2.47963 2.50083 2.54349 2.56330 2.57921 2.58390 2.60350 2.63920 2.65505 2.65927 2.67671 2.71125 2.74122 2.80143 2.81199 2.83587 2.86252 2.87807 2.94324 2.94731 2.96551 3.09385 3.13349 3.18283 3.25014 3.28063 3.33126 3.34767 3.36289 3.42905 3.45497 3.51708 3.55719 3.59844 3.98388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H H C H C O C H N O C H H H -0.129513 0.037116 -0.131684 0.186258 0.177434 0.142229 0.195707 0.669461 -0.625297 -0.134651 0.183811 -0.498202 -0.426251 -0.147556 0.165726 0.169684 0.165728 -0.00000 -1.10787877e+00 8.31181688e-04 1.81136039e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8159 0.0021 0.0005 2.8159 -34.8440 -59.7025 -58.1385 -5.6597 0.0001 0.0011 16.0510 -8.8075 -7.2435 -5.6597 0.0001 0.0011 8.8420 -1.1140 0.0000 -18.2796 -18.2873 0.0021 11.4120 1.0086 0.0023 0.0004 -1219.9366 -395.6056 -62.7638 -47.1646 0.0008 -19.1586 0.0031 -0.0000 -0.0007 -300.2465 -278.0164 -83.9263 0.0046 0.0011 1.7490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -476.0290444 7.813E-9 6.305E-6 2.1733571,3.8873632,-6.0607204,8.7967471,2.2500893,3.7578244 C01 [X(C7H7N1O2)] -0.653336 -0.893989 -0.0364947 -0.000000566 0.000005925 -0.000007574 -0.000008704 -0.000002005 -0.000005205 -0.000001641 0.000002434 -0.000004908 0.000000362 0.000008664 -0.000010212 -0.000006329 -0.000005396 -0.000008693 -0.000000915 0.000004030 -0.000001817 0.000005696 0.000007521 -0.000001281 -0.000001095 -0.000003357 -0.000000984 0.000004778 0.000001171 0.000007441 -0.000003149 0.000002506 -0.000010097 -0.000006472 0.000002255 -0.000012686 -0.000001440 -0.000001028 -0.000002872 0.000004566 -0.000005435 0.000008822 0.000001240 -0.000002505 0.000014801 0.000006359 -0.000003080 0.000011464 0.000002100 -0.000007975 0.000012456 0.000005209 -0.000003724 0.000011345 130.0804 AuxInfo=1/0/N:1;2;3;6;8;10;14;12;9;13;4;5;7;11;15;16;17/rA:17nC0C0C0H0H0C0H0C0O0C0H0N0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.2785,4.2611,-1.0914;2.357,3.9923,1.0266;2.0078,5.434,-1.2567;.5863,3.9318,-1.8592;2.5185,3.4396,1.9482;2.8844,5.8176,-.245;1.9052,6.0434,-2.1466;3.6695,7.086,-.4297;3.5681,7.7837,-1.4222;1.4549,3.5243,.072;.9091,2.6036,.2461;3.0627,5.1151,.881;4.4751,7.3646,.5876;5.2512,8.5664,.4665;4.5967,9.4364,.3814;5.8399,8.6251,1.3806;5.9084,8.5101,-.4039;