Gaussian 16 GINC-DALTON-N07 MUMA Title Card Required ES64L-G16RevC.01 17-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 C1[X(C7H5N)] C1[X(C7H5N)] RwB97XD Gen FOpt #p optpop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 98.0816 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;7;8;9;10;13/rA:13nC0C0C0C0C0C0H0H0H0H0C0N0H0/rB:;;;;;;;;;;;;/rC:-.8026,-.2809,.0037;.5926,-.2809,.0037;1.2901,.9269,.0037;.5925,2.1354,.0025;-.8024,2.1353,.002;-1.4999,.9271,.003;-1.3523,-1.2332,.0041;1.1427,3.0875,.0024;-1.3525,3.0876,.001;-2.5995,.9273,.0028;2.8301,.927,.0046;3.9767,.9271,.0052;1.1273,-1.2077,.005; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-1499821.inp" -scrdir="/home/shared/scratch/" chk=ph-CN.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 12 12 12 12 12 12 1 1 1 1 12 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 0 0 0 0 0 0 1 1 1 1 0 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 5 6 11 2 6 7 3 13 4 11 5 8 6 9 10 12 1.3952 1.3948 1.0996 1.3947 1.07 1.3954 1.54 1.3948 1.0997 1.3951 1.0998 1.0996 1.1466 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 119.9985 119.9972 120.0043 120.0086 119.9808 120.0105 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 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 A19 A20 3 3 11 11 12 12 8 8 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 7 7 2 2 7 7 1 1 13 13 2 2 11 11 3 3 8 8 4 4 9 9 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 3 13 3 13 5 10 5 10 4 11 4 11 5 8 5 8 6 9 6 9 1 10 1 10 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 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= 141 RedAO= T EigKep= 4.72D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Berny optimization. local minimum Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02152 0.02153 0.02154 0.02155 0.02155 0.02155 0.02155 0.02156 0.02157 0.05044 0.05071 0.14400 0.16000 0.16000 0.16000 0.16117 0.20868 0.22012 0.22127 0.25005 0.30939 0.33714 0.33725 0.33781 0.34186 0.37373 0.42182 0.43354 0.45781 0.46461 0.46532 0.50287 1.36627 -1.97536204e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.62538 2.63450 2.04998 2.64669 2.04964 2.64680 2.71272 2.62533 2.04963 2.63456 2.04998 2.05118 2.19357 2.09649 2.08885 2.09785 2.07926 2.10896 2.09497 2.11202 2.08559 2.08558 2.07926 2.09490 2.10902 2.09647 2.08891 2.09780 2.10287 2.09017 2.09015 3.14120 3.14159 -0.00000 -3.14159 3.14159 0.00001 -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 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00003 0.00005 -0.00000 -0.00005 0.00003 -0.00009 -0.00011 -0.00002 0.00003 0.00003 -0.00000 0.00001 -0.00020 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00003 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00009 0.00001 0.00001 0.00004 0.00000 0.00005 0.00005 -0.00008 0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00007 0.00003 -0.00010 -0.00012 0.00005 0.00006 0.00007 -0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 0.00000 -0.00014 0.00007 -0.00021 -0.00044 0.00000 0.00008 0.00009 -0.00000 0.00002 -0.00015 0.00004 -0.00002 -0.00002 0.00006 0.00018 -0.00024 -0.00001 0.00004 -0.00002 0.00005 -0.00020 0.00016 0.00006 -0.00007 0.00001 -0.00019 0.00009 0.00010 0.00073 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 0.00012 0.00001 -0.00009 0.00008 -0.00017 -0.00039 -0.00008 0.00012 0.00008 0.00001 0.00004 -0.00014 0.00002 -0.00003 0.00001 0.00013 0.00021 -0.00034 -0.00013 0.00009 0.00004 0.00012 -0.00029 0.00018 0.00005 -0.00008 0.00003 -0.00019 0.00009 0.00010 0.00069 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -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 2.62528 2.63461 2.04999 2.64660 2.04971 2.64663 2.71233 2.62525 2.04975 2.63464 2.04999 2.05122 2.19343 2.09651 2.08882 2.09786 2.07939 2.10917 2.09462 2.11189 2.08568 2.08562 2.07938 2.09461 2.10920 2.09652 2.08883 2.09783 2.10268 2.09026 2.09025 3.14189 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000038 0.001004 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.876808e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 5 6 11 2 6 7 3 13 4 11 5 8 6 9 10 12 1.3893 1.3941 1.0848 1.4006 1.0846 1.4006 1.4355 1.3893 1.0846 1.3941 1.0848 1.0854 1.1608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 120.1199 119.6821 120.198 119.1329 120.8343 120.0328 121.0098 119.4955 119.4947 119.1329 120.0291 120.8381 120.1191 119.6855 120.1954 120.4853 119.7581 119.7566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A19 3 11 12 8 -1 179.9774 -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 6 6 7 7 2 2 7 7 1 1 13 13 2 2 11 11 3 3 8 8 4 4 9 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 3 13 3 13 5 10 5 10 4 11 4 11 5 8 5 8 6 9 6 9 1 10 1 -0.0001 180.0003 -180.0001 0.0004 0.0 180.0001 179.9999 0.0001 0.0001 180.0002 -180.0003 -0.0002 0.0 -179.9999 -180.0001 0.0 -0.0001 179.9998 -180.0002 -0.0003 0.0001 -180.0 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 7 8 9 10 13 6-31g(d,p) 1 2 3 4 5 6 11 6-31g(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 13 13 13 1.00e+00 60 F Grimme-D2 -0.0051801851 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 98.0816 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;7;8;9;10;13/rA:13nC0C0C0C0C0C0H0H0H0H0C0N0H0/rB:;;;;;;;;;;;;/rC:-.8026,-.2809,.0037;.5926,-.2809,.0037;1.2901,.9269,.0037;.5925,2.1354,.0025;-.8023,2.1353,.002;-1.4999,.9271,.003;-1.3523,-1.2332,.0041;1.1427,3.0875,.0024;-1.3525,3.0876,.001;-2.5996,.9273,.0028;2.8301,.927,.0046;3.9767,.9271,.0052;1.1273,-1.2077,.005; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 2.495147 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320988 2.494420 0.000000 3.828241 2.542737 1.540000 2.543093 3.828178 4.330080 4.707369 2.741430 4.707691 5.429684 0.000000 4.929586 3.593261 2.686600 3.593494 4.929446 5.476680 5.750268 3.563627 5.750498 6.576284 1.146600 0.000000 2.140870 1.070000 2.140780 3.385594 3.859946 3.385222 2.479739 4.295257 4.959707 4.295051 2.730676 3.560423 0.000000 C7H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;7;8;9;10;13/rA:13nC0C0C0C0C0C0H0H0H0H0C0N0H0/rB:;;;;;;;;;;;;/rC:-1.5067,-1.208,.0001;-.1116,-1.2084,-.0005;.5863,-.0009,-.0001;-.111,1.2078,-.0003;-1.5058,1.2082,-.0001;-2.2038,.0002,.0004;-2.0568,-2.1602,.0002;.4395,2.1598,0;-2.0556,2.1606,-.0002;-3.3034,.0007,.0007;2.1263,-.0013,.0001;3.2729,-.0015,.0003;.4228,-2.1354,-.0001; 5.6936326 1.4825178 1.1762451 -14.47118 -10.36295 -10.35532 -10.31941 -10.31658 -10.31148 -10.30969 -10.30952 -1.02918 -0.97350 -0.87022 -0.85722 -0.72804 -0.71019 -0.64186 -0.57830 -0.55342 -0.53005 -0.51246 -0.49024 -0.47926 -0.44903 -0.44420 -0.44123 -0.42776 -0.34239 -0.34089 0.02498 0.05659 0.10101 0.11893 0.14337 0.17253 0.17399 0.18276 0.19556 0.24029 0.24744 0.24880 0.27577 0.28441 0.29787 0.37825 0.38011 0.39767 0.42045 0.55774 0.59931 0.60051 0.62786 0.63323 0.66825 0.67289 0.67398 0.68015 0.70105 0.70646 0.73070 0.74325 0.74383 0.74908 0.81083 0.85439 0.85962 0.89729 0.90522 0.91272 0.91434 0.93864 0.97891 0.98015 0.99822 1.00060 1.04091 1.04572 1.10125 1.16126 1.20083 1.20398 1.26052 1.26660 1.31782 1.35550 1.37756 1.44134 1.47138 1.48798 1.49170 1.51087 1.51900 1.58660 1.60752 1.73334 1.82495 1.83169 1.85739 1.88445 1.95586 1.97345 1.99937 2.01996 2.02879 2.05241 2.06639 2.07575 2.07690 2.12883 2.14693 2.17704 2.18108 2.36458 2.36844 2.42628 2.45032 2.45668 2.49058 2.52200 2.54551 2.54774 2.56788 2.58270 2.60205 2.67319 2.67991 2.71385 2.72538 2.75934 2.87068 2.88051 2.89385 3.04422 3.11494 3.13385 3.26604 3.30507 3.31597 3.34027 3.43744 3.53608 3.60094 4.00921 1-A. -6.4361 -0.0035 0.0002 6.4361 -59.3334 -37.1517 -48.5015 0.0268 -0.0029 -0.0007 -11.0046 11.1772 -0.1726 0.0268 -0.0029 -0.0007 -108.2247 0.0281 0.0010 -7.6307 0.0206 -0.0016 0.9544 -0.0724 0.0013 0.0016 -1194.3474 -247.6175 -50.1853 0.0921 -0.0465 0.2491 -0.0046 -0.0010 -0.0006 -190.3027 -177.0525 -62.5355 -0.0035 0.0014 -0.0199 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;7;8;9;10;13/rA:13nC0C0C0C0C0C0H0H0H0H0C0N0H0/rB:;;;;;;;;;;;;/rC:-.7869,-.281,.0037;.6023,-.2901,.0043;1.2921,.9289,.0038;.6028,2.1481,.0027;-.7864,2.1396,.0022;-1.4786,.9294,.0027;-1.3302,-1.2199,.0041;1.1531,3.0828,.0023;-1.3294,3.0787,.0014;-2.5641,.9296,.0023;2.7276,.9286,.0043;3.8884,.9288,.0048;1.1522,-1.225,.0051; 0.000000 1.389291 0.000000 2.405473 1.400569 0.000000 2.798541 2.438155 1.400626 0.000000 2.420592 2.798554 2.405497 1.389263 0.000000 1.394116 2.411957 2.770778 2.411953 1.394150 0.000000 1.084803 2.144650 3.390315 3.883334 3.403258 2.154470 0.000000 3.883096 3.417481 2.158383 1.084615 2.156680 3.400401 4.967897 0.000000 3.403235 3.883348 3.390370 2.144663 1.084804 2.154473 4.298655 2.482513 0.000000 2.150320 3.393194 3.856215 3.393178 2.150335 1.085437 2.478510 4.295699 2.478476 0.000000 3.716902 2.449911 1.435508 2.449951 3.716913 4.206287 4.591584 2.668293 4.591634 5.291723 0.000000 4.829362 3.504877 2.596298 3.504591 4.829137 5.367076 5.643740 3.481629 5.643439 6.452513 1.160790 0.000000 2.156671 1.084622 2.158377 3.417522 3.883116 3.400379 2.482426 4.307732 4.967919 4.295680 2.668319 3.482234 0.000000 C7H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0816 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;7;8;9;10;13/rA:13nC0C0C0C0C0C0H0H0H0H0C0N0H0/rB:;;;;;;;;;;;;/rC:-1.4782,-1.2102,0;-.089,-1.2191,0;.6007,-.0001,0;-.0888,1.219,0;-1.478,1.2104,0;-2.1701,.0001,0;-2.0214,-2.1492,0;.4614,2.1538,0;-2.0211,2.1494,0;-3.2555,.0002,0;2.0362,-.0002,0;3.197,.0001,0;.461,-2.154,0; 5.6476023 1.5535812 1.2184120 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= 149 149 149 149 149 MxSgAt= 13 MxSgA2= 13. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 141 RedAO= T EigKep= 4.80D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 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= 149 149 149 149 149 MxSgAt= 13 MxSgA2= 13. 1 -2.53214072e+00 -1.38015342e-03 6.93216263e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 6 1 1 1 1 6 7 1 -0.001836181 -0.004392111 -0.000018584 -0.004121080 0.001032865 0.000113072 0.041596220 0.000746829 -0.000030411 0.006242070 0.015757929 0.000033581 -0.001938282 0.004908526 0.000016142 -0.007051862 0.000005079 -0.000059387 0.006049339 0.008156683 0.000000852 -0.004823623 -0.008522197 -0.000018194 0.006084731 -0.008256195 0.000016143 0.009543090 0.000022217 0.000009034 -0.087131589 -0.000048745 -0.000055501 0.031799972 0.000011866 0.000020208 0.005587196 -0.009422748 -0.000026954 0.087131589 0.016987805 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -324.390045072187 -324.390046597452 -0.000001525264 -324.390046675483 -0.000000078032 -324.390046752951 -0.000000077467 -324.390046758579 -0.000000005628 -324.390046759578 -0.000000000999 -324.390046759638 -0.000000000060 -324.390046759650 -0.000000000012 -324.390046759651 -0.000000000001 -324.390046760 9 3.221454851046e+02 -1.352030083426e+03 4.056448745023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368659813 LenY= 5368637171 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) PT982.600S 2024-04-17T22:10:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H C N H -0.153720 -0.116881 -0.004503 -0.123275 -0.152816 -0.127691 0.176374 0.189189 0.176404 0.174194 0.366747 -0.590976 0.186955 -0.00000 -14.47050 -10.35953 -10.34376 -10.31838 -10.31837 -10.31070 -10.30738 -10.30735 -1.02453 -0.97458 -0.87747 -0.85995 -0.74115 -0.71254 -0.64673 -0.58241 -0.55657 -0.53022 -0.51623 -0.49544 -0.47804 -0.44817 -0.44303 -0.44070 -0.42325 -0.34258 -0.33846 0.01777 0.05701 0.09789 0.12503 0.14755 0.17471 0.17604 0.18480 0.19786 0.24398 0.25356 0.25462 0.28748 0.29982 0.31617 0.38002 0.38395 0.40072 0.42335 0.56020 0.59599 0.59928 0.62483 0.63389 0.66894 0.67003 0.67324 0.67851 0.70161 0.70978 0.74322 0.74572 0.74619 0.76476 0.81674 0.85043 0.86699 0.89489 0.90058 0.91810 0.91963 0.94242 0.98310 0.98454 0.99100 1.00507 1.04385 1.06821 1.09824 1.16328 1.20275 1.21567 1.27367 1.28174 1.31536 1.35618 1.37551 1.43422 1.46526 1.48439 1.49117 1.50320 1.51883 1.59528 1.61709 1.74292 1.82812 1.85272 1.86158 1.89995 1.97912 1.99527 2.00506 2.01668 2.02890 2.05819 2.07255 2.07427 2.07498 2.15038 2.17125 2.18018 2.22423 2.36925 2.36982 2.45471 2.45631 2.46605 2.49725 2.51832 2.53936 2.54666 2.57376 2.58564 2.62394 2.66683 2.68387 2.72840 2.73186 2.78356 2.88938 2.91776 2.92093 3.04879 3.14224 3.17403 3.27575 3.33749 3.34341 3.37259 3.47515 3.55877 3.62065 4.03721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H C N H -0.151962 -0.112436 -0.000968 -0.112398 -0.151976 -0.123823 0.174963 0.190417 0.174969 0.173995 0.351895 -0.603094 0.190417 -0.00000 -2.58156240e+00 -2.18321485e-04 5.05504496e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5617 -0.0006 0.0000 6.5617 -59.3105 -36.9513 -48.3338 -0.0015 0.0000 0.0000 -11.1119 11.2473 -0.1353 -0.0015 0.0000 0.0000 -105.6709 -0.0010 -0.0000 -7.3147 -0.0031 0.0001 0.6093 -0.0002 -0.0000 -0.0000 -1142.2356 -248.3436 -49.9337 -0.0164 0.0002 -0.0006 0.0000 0.0000 0.0000 -184.7036 -170.1112 -62.5459 0.0000 -0.0000 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(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 -324.3900468 4.774E-9 5.09E-5 -8.2614504,8.3620576,-0.1006072,0.0008104,-0.0031991,-0.0054021 C01 [X(C7H5N1)] -2.5815622 0.0000829 -0.0010149 0.000076996 -0.000022131 0.000000177 -0.000076911 0.000067172 -0.000000639 0.000087912 0.000008068 0.000000018 -0.000042307 -0.000095323 -0.000000101 0.000059146 0.000004443 0.000000104 -0.000082365 0.000012102 0.000000272 0.000002387 -0.000001316 -0.000000049 0.000043890 0.000013646 0.000000158 0.000007570 0.000003125 -0.000000134 -0.000009210 -0.000000658 -0.000000088 0.000089387 0.000033829 0.000000038 -0.000202977 -0.000016053 -0.000000055 0.000046483 -0.000006904 0.000000299 98.0816 AuxInfo=1/0/N:1;2;3;4;5;6;11;12;7;8;9;10;13/rA:13nC0C0C0C0C0C0H0H0H0H0C0N0H0/rB:;;;;;;;;;;;;/rC:-.7869,-.281,.0037;.6023,-.2901,.0043;1.2921,.9289,.0038;.6028,2.1481,.0027;-.7864,2.1396,.0022;-1.4786,.9294,.0027;-1.3302,-1.2199,.0041;1.1531,3.0828,.0023;-1.3294,3.0787,.0014;-2.5641,.9296,.0023;2.7276,.9286,.0043;3.8884,.9288,.0048;1.1522,-1.225,.0051;