Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization thiophanate CONF96 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 97 97 652 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H18N4O4S2)] C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 352.30419999999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1584,-.8335,-2.6284;.1822,-.4101,2.3818;3.3287,2.2308,-.8241;-3.2227,2.3164,.4717;3.3504,.3535,.4133;-3.2146,.3305,-.5775;1.5024,-1.4333,-.4105;-1.2504,-1.2959,.3165;1.9941,.5821,-1.4206;-1.7134,.8305,1.0825;.7557,-2.6032,-.1692;-.5759,-2.5311,.2371;1.3736,-3.8377,-.2791;-1.2772,-3.6971,.4969;.6711,-5.0013,-.0072;-.6579,-4.9312,.3745;1.2567,-.5914,-1.4156;-.9655,-.3321,1.1929;2.9358,1.0028,-.5152;-2.7667,1.0932,.2428;4.2589,2.8627,.0646;-4.3341,2.7541,-.321;3.5794,3.4147,1.2986;-4.6617,4.1665,.0962;2.4069,-3.8789,-.5963;-2.311,-3.6292,.8085;2.1644,-1.1439,.305;-1.955,-1.1032,-.3902;1.1613,-5.9605,-.1036;-1.2137,-5.8347,.5851;1.7591,1.1975,-2.1846;-1.4549,1.5349,1.7566;4.6962,3.664,-.5291;5.0545,2.1664,.332;-5.1849,2.0888,-.1607;-4.0731,2.7054,-1.3799;3.1563,2.6247,1.9168;4.3116,3.9522,1.902;2.7883,4.116,1.0346;-3.8228,4.8402,-.0743;-5.5051,4.5292,-.4904;-4.9395,4.2207,1.1482; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484795/Gau-1804110.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484795/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiophanate CONF96 gas 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.654 1.6543 1.3258 1.4333 1.3254 1.4336 1.2064 1.2063 1.4087 1.3339 1.0169 1.4097 1.3335 1.0164 1.3859 1.3725 1.0088 1.3867 1.3725 1.0087 1.394 1.3848 1.3852 1.3861 1.0818 1.3861 1.0819 1.3846 1.0815 1.0815 1.513 1.0891 1.0906 1.5086 1.0919 1.0917 1.0887 1.0905 1.0897 1.0893 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 19 20 11 11 17 12 12 18 17 17 19 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 31 31 20 32 32 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.1378 116.9359 123.7524 117.4472 118.0642 124.6167 117.3011 117.9136 128.4842 113.2856 118.1909 128.5416 113.2122 118.1518 120.8829 119.3578 119.6931 121.2519 118.9958 119.6524 120.4445 118.9093 120.6382 120.4415 119.0086 120.5456 119.8656 119.8274 120.3043 119.8868 119.8047 120.3068 125.6191 118.3346 116.0459 125.9122 118.09 115.9975 125.1702 109.4859 125.3419 124.9774 109.5727 125.4498 112.0334 104.2945 110.1233 110.8888 111.1387 108.0882 107.5362 109.6844 109.7203 111.143 111.2151 107.5421 111.8971 109.2452 111.2994 107.727 108.807 107.7138 111.6212 109.3237 111.6497 107.8211 108.4627 107.8161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 31 31 17 17 31 31 20 20 32 32 18 18 32 32 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -4.0096 176.478 -79.0782 160.9182 45.159 0.086 -179.7693 -179.1637 59.8522 -58.0713 -67.4097 115.5574 102.551 -74.4819 -6.5263 173.2562 -176.4293 3.3531 -67.4372 116.2103 107.7323 -68.6202 -2.3464 177.8659 -177.4887 2.7236 178.8824 -0.9167 1.2292 -178.5699 -175.0139 5.4747 2.5402 -176.9711 -175.3755 4.4296 0.9803 -179.2146 178.7284 -1.126 2.5272 -177.3272 5.1481 -178.5231 -177.8289 -1.5 178.0377 -2.9873 0.969 179.944 177.3634 -3.3922 0.9515 -179.8041 0.1229 179.5264 -178.8342 0.5693 0.1399 179.6645 -179.0927 0.4318 -0.6801 179.7978 179.9193 0.3972 65.263 -175.534 -56.7171 -178.6618 -59.4588 59.358 -58.4064 60.7966 179.6134 60.7814 179.9807 -60.8086 -179.1553 -59.956 59.2547 -59.3684 59.8308 179.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 676 A 652 A 1036 676 2468.8703459194 42 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=131 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= 652 RedAO= T EigKep= 2.09D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.51D-07 NBFU= 650 Berny optimization. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00530 0.00651 0.01064 0.01241 0.01334 0.01500 0.01799 0.01923 0.01943 0.01976 0.02031 0.02052 0.02077 0.02130 0.02214 0.02277 0.02278 0.02280 0.02283 0.02284 0.02310 0.02361 0.02468 0.02626 0.02671 0.02779 0.03725 0.05173 0.05452 0.05530 0.05642 0.05716 0.05734 0.05749 0.05878 0.05897 0.06905 0.07880 0.11330 0.11801 0.13598 0.13872 0.15613 0.15834 0.15985 0.15993 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16017 0.16068 0.16092 0.16156 0.21842 0.21997 0.22062 0.22457 0.22930 0.23116 0.23393 0.23772 0.24487 0.24719 0.24866 0.24994 0.25000 0.25012 0.25026 0.25534 0.27482 0.29195 0.31226 0.31713 0.34246 0.34558 0.34604 0.34746 0.34790 0.34840 0.34871 0.34885 0.34887 0.34897 0.35201 0.35768 0.35788 0.35818 0.35840 0.36406 0.36903 0.40637 0.41379 0.42080 0.42491 0.43535 0.43840 0.44619 0.44963 0.44966 0.45706 0.46176 0.46191 0.48094 0.48416 0.49159 0.49674 0.49896 0.51255 0.51506 0.57316 0.59486 0.60096 0.60933 0.69305 1.01381 1.01711 -2.34583041e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.15982 3.16085 2.53761 2.75189 2.53683 2.74903 2.29501 2.29412 2.68711 2.54088 1.92807 2.68782 2.54018 1.92793 2.64526 2.60832 1.90903 2.64535 2.60916 1.90901 2.64884 2.62956 2.62979 2.63227 2.04724 2.63228 2.04732 2.63097 2.04762 2.04762 2.86934 2.05904 2.06157 2.85994 2.06397 2.06359 2.06177 2.06662 2.06444 2.06374 2.06545 2.06376 2.03016 2.02329 2.18028 2.04962 2.04318 2.18423 2.04943 2.04318 2.24645 1.99184 2.04487 2.24711 1.99079 2.04475 2.11231 2.08026 2.08930 2.11380 2.07861 2.08939 2.10078 2.07199 2.11024 2.10063 2.07251 2.10988 2.09280 2.09044 2.09990 2.09286 2.09032 2.09996 2.20464 2.06773 2.01082 2.20609 2.06618 2.01091 2.18200 1.90790 2.19328 2.17834 1.90849 2.19635 1.93927 1.80869 1.89640 1.95518 1.94871 1.90986 1.86897 1.89267 1.89210 1.95990 1.96112 1.88697 1.93182 1.91150 1.93215 1.89154 1.90465 1.89126 1.93527 1.91140 1.93601 1.89199 1.89587 1.89225 -0.05801 3.08827 -1.39595 2.78445 0.75461 -0.00640 3.13743 -3.12855 1.03600 -1.00878 -1.15651 2.04024 1.82790 -1.25853 -0.12517 3.01456 -3.11010 0.02962 -1.15977 2.03848 1.85700 -1.22794 -0.09883 3.04364 -3.11600 0.02646 -3.12523 0.01807 0.02362 -3.11626 -3.08224 0.06407 0.05190 -3.08497 -3.08646 0.05433 0.01875 -3.12364 -3.12482 0.01904 0.05411 -3.08521 0.07374 -3.12486 -3.12330 -0.03871 3.11224 -0.04939 0.02506 -3.13657 3.11072 -0.05012 0.02498 -3.13586 0.00254 3.13396 -3.11857 0.01285 0.00263 3.13436 -3.11931 0.01243 -0.01648 3.13503 3.13534 0.00366 1.11207 -3.08661 -1.00224 3.12590 -1.07278 1.01159 -1.00817 1.07633 -3.12249 1.05472 -3.14133 -1.05340 3.13039 -1.06566 1.02226 -1.02095 1.06618 -3.12908 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 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0.00006 0.00004 0.00015 0.00023 -0.00005 0.00002 0.00010 -0.00006 0.00021 0.00005 0.00002 -0.00005 -0.00009 -0.00017 0.00018 0.00011 0.00012 0.00005 -0.00023 0.00011 -0.00017 0.00018 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 0.00012 0.00013 0.00012 0.00015 0.00015 0.00014 0.00014 0.00015 0.00014 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00012 0.00005 0.00004 0.00004 -0.00020 0.00004 -0.00005 -0.00006 -0.00006 -0.00000 -0.00001 -0.00006 -0.00007 0.00008 0.00021 0.00014 0.00027 -0.00017 -0.00021 -0.00000 -0.00004 0.00017 0.00022 -0.00000 0.00005 0.00012 -0.00001 0.00017 0.00004 -0.00013 -0.00020 -0.00018 -0.00025 0.00009 0.00004 0.00015 0.00009 -0.00011 0.00013 -0.00017 0.00007 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00018 0.00019 0.00018 0.00020 0.00021 0.00020 0.00018 0.00019 0.00018 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 3.15982 3.16086 2.53764 2.75186 2.53687 2.74901 2.29501 2.29412 2.68712 2.54086 1.92808 2.68783 2.54016 1.92793 2.64528 2.60831 1.90903 2.64535 2.60913 1.90901 2.64882 2.62959 2.62981 2.63226 2.04724 2.63227 2.04732 2.63099 2.04762 2.04762 2.86935 2.05904 2.06157 2.85995 2.06396 2.06359 2.06178 2.06662 2.06444 2.06374 2.06545 2.06377 2.03015 2.02329 2.18027 2.04961 2.04320 2.18419 2.04945 2.04321 2.24650 1.99181 2.04485 2.24707 1.99081 2.04478 2.11231 2.08026 2.08931 2.11376 2.07864 2.08940 2.10077 2.07199 2.11024 2.10062 2.07251 2.10989 2.09280 2.09044 2.09990 2.09286 2.09032 2.09996 2.20462 2.06771 2.01085 2.20610 2.06620 2.01088 2.18197 1.90789 2.19332 2.17835 1.90849 2.19634 1.93927 1.80871 1.89641 1.95518 1.94870 1.90985 1.86897 1.89268 1.89211 1.95990 1.96111 1.88696 1.93182 1.91151 1.93214 1.89154 1.90465 1.89126 1.93526 1.91140 1.93601 1.89199 1.89586 1.89225 -0.05806 3.08815 -1.39591 2.78449 0.75465 -0.00660 3.13747 -3.12860 1.03595 -1.00884 -1.15651 2.04023 1.82785 -1.25860 -0.12509 3.01477 -3.10997 0.02989 -1.15995 2.03827 1.85699 -1.22797 -0.09866 3.04386 -3.11600 0.02652 -3.12511 0.01806 0.02378 -3.11622 -3.08238 0.06387 0.05172 -3.08521 -3.08637 0.05437 0.01889 -3.12355 -3.12493 0.01917 0.05395 -3.08514 0.07371 -3.12485 -3.12331 -0.03869 3.11223 -0.04937 0.02505 -3.13655 3.11073 -0.05007 0.02496 -3.13584 0.00255 3.13399 -3.11859 0.01285 0.00264 3.13439 -3.11933 0.01242 -0.01648 3.13501 3.13532 0.00363 1.11225 -3.08642 -1.00206 3.12610 -1.07257 1.01179 -1.00799 1.07652 -3.12231 1.05469 -3.14136 -1.05343 3.13037 -1.06568 1.02225 -1.02099 1.06615 -3.12911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001634 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172806e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6721 1.6727 1.3428 1.4562 1.3424 1.4547 1.2145 1.214 1.422 1.3446 1.0203 1.4223 1.3442 1.0202 1.3998 1.3803 1.0102 1.3999 1.3807 1.0102 1.4017 1.3915 1.3916 1.3929 1.0834 1.3929 1.0834 1.3922 1.0836 1.0836 1.5184 1.0896 1.0909 1.5134 1.0922 1.092 1.091 1.0936 1.0925 1.0921 1.093 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 19 20 11 11 17 12 12 18 17 17 19 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 31 31 20 32 32 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.3197 115.9261 124.9207 117.4348 117.0657 125.147 117.4235 117.0655 128.7123 114.1243 117.1622 128.7501 114.0641 117.1554 121.0266 119.1901 119.7083 121.1117 119.0957 119.7134 120.3659 118.7162 120.9078 120.3572 118.746 120.8874 119.9085 119.7736 120.3153 119.9121 119.7667 120.3188 126.3166 118.4721 115.2112 126.3998 118.3835 115.2167 125.0191 109.3146 125.6657 124.81 109.3484 125.8415 111.1121 103.6302 108.656 112.0238 111.6529 109.4268 107.084 108.4419 108.4095 112.2941 112.3638 108.1154 110.6849 109.5211 110.7041 108.3772 109.1284 108.3614 110.8825 109.5151 110.9251 108.403 108.6251 108.418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 31 31 17 17 31 31 20 20 32 32 18 18 32 32 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 23 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -3.3238 176.9446 -79.9822 159.5371 43.2359 -0.3667 179.7616 -179.2525 59.3587 -57.7986 -66.2629 116.8973 104.7312 -72.1086 -7.1717 172.7213 -178.1959 1.6971 -66.45 116.7963 106.3981 -70.3555 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480742843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-.4325,2.6236;-.2566,-.1477,-2.4779;-.6562,4.007,.7756;4.0106,-.5491,-.2962;-2.0256,2.6762,-.4507;2.5676,-2.0107,.662;-1.958,.0941,.3836;.0609,-1.8021,-.3719;-.8501,1.8752,1.3691;1.9226,-.6024,-1.0538;-2.288,-1.2634,.1187;-1.3085,-2.1781,-.2921;-3.6162,-1.6687,.2072;-1.6654,-3.4955,-.5634;-3.9717,-2.9843,-.0812;-2.9938,-3.9011,-.4574;-1.1693,.5124,1.389;.5685,-.9067,-1.2366;-1.2517,2.8428,.4704;2.8142,-1.1395,-.1467;-.921,5.1225,-.1223;5.0621,-1.007,.5988;-.0616,5.0353,-1.3711;6.3036,-.2051,.2732;-4.3607,-.9474,.5219;-.8948,-4.1906,-.8746;-2.2306,.7886,-.3124;.6892,-2.1601,.3478;-5.0078,-3.2913,-.0023;-3.262,-4.9276,-.6773;-.2384,2.167,2.1182;2.2817,.084,-1.7022;-.6803,5.9988,.4789;-1.9845,5.1301,-.3653;5.2075,-2.078,.4415;4.7286,-.8571,1.6278;-.3094,4.143,-1.9479;-.2398,5.9125,-1.9993;.9987,5.0092,-1.1092;6.1293,.8619,.4274;7.1224,-.5188,.9256;6.6087,-.3624,-.7636; 0.1908791 0.1740470 0.1154407 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= 660 660 660 660 660 MxSgAt= 42 MxSgA2= 42. 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 661 661 661 661 661 MxSgAt= 42 MxSgA2= 42. 1 1.09574499e+00 8.96248925e-01 -1.16076888e-01 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 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009428170 -0.001764386 -0.012422860 0.009769855 -0.000239059 0.012240388 -0.001393671 0.009760591 -0.009108519 0.001374297 0.010993501 0.007113511 0.005468840 -0.006840780 0.011596303 -0.006329448 -0.008572901 -0.010487965 0.004798009 -0.000775296 0.003465495 -0.004059606 -0.001199685 -0.003744622 -0.000905634 0.003941547 -0.003661276 0.001193608 0.004742989 0.002435902 -0.000375934 -0.003912744 0.001222343 -0.000112541 -0.003779722 -0.000485975 0.005285219 -0.001042548 -0.000866995 -0.005375816 -0.000697001 0.001067440 0.002685507 -0.004629530 -0.000679130 -0.002933658 -0.004299658 0.001233015 0.001561594 0.000703964 0.000693275 -0.001315724 0.000414228 -0.000449235 -0.003098707 -0.003951957 -0.002733890 0.004200022 -0.002973666 0.002348659 0.009202030 0.006265155 0.004787384 -0.008554471 0.003715177 -0.006096779 -0.001485110 0.001334747 0.003703160 -0.001250969 0.003383974 0.000717560 0.001197841 0.000494583 -0.000320779 -0.001147848 0.000660000 0.000288859 0.002016824 0.001447703 0.000731851 -0.002314835 0.001187677 -0.000882146 0.000795847 -0.001346454 -0.000105269 -0.000888385 -0.001269325 0.000298528 0.000890281 0.002233130 -0.000298047 -0.001057990 0.002173439 0.000309895 -0.000401331 0.000470158 -0.001538353 -0.000919362 -0.002713035 -0.000459891 0.000826525 -0.002163419 0.000954565 0.002007062 -0.001535441 -0.000271330 -0.000603246 -0.002341356 -0.000402520 0.001864856 0.001091315 0.001085088 -0.001549417 0.000923985 -0.001536209 0.002259966 0.000333238 -0.000251916 -0.002033868 0.000634812 -0.001555419 0.000137560 -0.000857951 0.002065903 0.012422860 0.004006249 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1861.09960663607 -1861.09960842064 -0.000001784567 -1861.09960842378 -0.000000003139 -1861.09960844006 -0.000000016279 -1861.09960844249 -0.000000002432 -1861.09960844258 -0.000000000091 -1861.09960844274 -0.000000000158 -1861.09960844263 0.000000000105 -1861.09960844271 -0.000000000077 -1861.09960844 9 1.855760683911e+03 -9.287117144600e+03 3.116956633321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT68151.300S 2024-09-11T19:40:32.000 Mulliken charges: 1 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 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.520903 -0.588559 -0.072963 -0.075913 -0.277079 -0.278500 -0.081286 -0.080153 -0.195520 -0.192839 0.316550 0.359766 -0.438842 -0.447237 -0.213427 -0.208150 0.080963 0.148839 0.153902 0.120145 -0.132114 0.015843 -0.388987 -0.461726 0.125761 0.126625 0.355627 0.353059 0.129643 0.129344 0.333051 0.334904 0.159533 0.169158 0.164519 0.168996 0.176478 0.143301 0.144893 0.146268 0.150272 0.146758 -0.00000 -88.79934 -88.79828 -19.18940 -19.18771 -19.13140 -19.13038 -14.38100 -14.37999 -14.36300 -14.36170 -10.35341 -10.35282 -10.30681 -10.30573 -10.24782 -10.24609 -10.23330 -10.23272 -10.19062 -10.19041 -10.18962 -10.18910 -10.18360 -10.17682 -7.88714 -7.88607 -5.85131 -5.85024 -5.84569 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2.79665 2.80862 2.81580 2.82778 2.82987 2.85052 2.85543 2.86609 2.88274 2.88684 2.89250 2.89737 2.91758 2.92810 2.94528 2.95920 2.96771 2.96903 3.01015 3.02672 3.03149 3.03446 3.05160 3.07804 3.09101 3.09428 3.10191 3.14030 3.14566 3.18270 3.19405 3.19893 3.20479 3.20700 3.25696 3.25978 3.33444 3.35062 3.35766 3.35868 3.36071 3.36763 3.37092 3.40935 3.43863 3.44191 3.49136 3.51375 3.53240 3.59147 3.62376 3.63839 3.66799 3.68017 3.77999 3.78960 3.79684 3.80093 3.80639 3.81567 3.84237 3.87129 3.89578 3.92462 3.92814 3.95491 3.98713 3.99127 4.03893 4.04835 4.07041 4.09510 4.11518 4.11602 4.17260 4.22205 4.24029 4.61520 4.62694 4.78696 4.79284 4.84635 4.86071 4.95651 4.99388 5.03067 5.04964 5.06982 5.11850 5.17588 5.27060 5.28066 5.39856 5.41348 5.70286 5.71316 5.87643 5.87960 8.07223 8.09032 17.40271 17.41416 17.44764 17.44950 17.59470 17.63259 23.61567 23.71234 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96319 24.05549 24.08628 24.18418 35.56734 35.59158 35.63032 35.67086 49.89085 49.89681 50.01179 50.01578 189.26018 189.28142 1-A. Mulliken charges: 1 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 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.507770 -0.555894 -0.085612 -0.089828 -0.279886 -0.272833 -0.061087 -0.065043 -0.211237 -0.202083 0.260566 0.251948 -0.420926 -0.412226 -0.205279 -0.192965 0.110284 0.160086 0.147816 0.113193 -0.123339 0.008340 -0.388118 -0.462027 0.128220 0.128497 0.353592 0.350113 0.131799 0.131665 0.338191 0.338013 0.161405 0.171119 0.166097 0.172089 0.176518 0.144306 0.145917 0.147186 0.151589 0.147602 -0.00000 1.04074498e+00 8.36894171e-01 -7.76995650e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6453 2.1272 -0.1975 3.4002 -127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713 16.9146 14.0139 -30.9285 3.2203 -0.1399 4.3713 110.2034 97.4682 2.4493 -27.8155 -35.4988 19.2355 31.1096 28.2439 -22.3238 -4.1358 -5296.6595 -4690.2246 -1852.2241 -58.1860 77.3478 -31.0196 7.0667 24.5150 -6.7681 -1878.9204 -1352.0105 -1224.6250 15.2403 10.8843 -54.5920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1861.0996084 3.183E-9 6.658E-6 8.9159297,13.9657639,-22.8816935,-1.0875024,-3.4542055,-1.3652012 C01 [X(C14H18N4O4S2)] -0.1450934 1.3250973 0.1124463 0.000005601 -0.000002580 0.000003183 -0.000002537 -0.000000690 0.000000611 0.000003283 0.000011883 -0.000001782 -0.000006490 0.000012749 0.000011383 0.000001186 0.000010632 0.000000897 -0.000001766 -0.000001102 0.000014904 0.000000992 -0.000002072 -0.000004567 -0.000004667 0.000009304 -0.000021547 0.000018234 0.000010122 0.000003719 -0.000016708 0.000004410 -0.000001393 -0.000003139 0.000005580 -0.000000586 -0.000000753 -0.000003302 0.000006572 0.000001482 -0.000012768 -0.000002639 0.000000828 -0.000011717 0.000003434 0.000010168 0.000006441 -0.000005903 -0.000011130 0.000007076 0.000004500 -0.000015173 -0.000001079 0.000001834 0.000006860 0.000000347 0.000006329 0.000000071 -0.000020528 0.000000053 0.000021203 -0.000016662 -0.000025962 -0.000001180 0.000000725 0.000005997 -0.000004020 -0.000000659 -0.000005529 -0.000001604 -0.000004890 -0.000007364 0.000003702 -0.000004398 0.000000241 0.000000635 -0.000000633 0.000001080 -0.000001793 -0.000000870 -0.000001486 -0.000003874 0.000001785 0.000005816 0.000001333 0.000003448 0.000001611 0.000000110 -0.000000673 0.000001970 -0.000001028 -0.000000526 -0.000002229 -0.000005258 0.000000252 0.000001388 0.000004076 -0.000001437 0.000001404 0.000002271 -0.000001042 0.000000979 -0.000002656 -0.000001958 -0.000000308 0.000001730 0.000001225 -0.000000704 0.000001767 0.000000191 -0.000000534 0.000000400 -0.000001998 0.000004458 -0.000000421 0.000001192 0.000003319 -0.000000379 0.000000150 0.000001119 0.000000182 0.000001514 -0.000001337 -0.000000166 0.000001356 -0.000001828 -0.000001371 0.000001201 -0.000001104 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0072,-.738,-2.6247;.1673,-.4415,2.4823;3.2703,2.2975,-.8156;-3.2122,2.3289,.4738;3.3436,.3612,.3656;-3.2516,.2971,-.5296;1.4481,-1.4042,-.446;-1.2938,-1.344,.4029;1.8855,.6619,-1.4002;-1.7449,.8031,1.1488;.734,-2.6056,-.1841;-.5911,-2.5737,.272;1.3866,-3.8268,-.3219;-1.2577,-3.7658,.5388;.7209,-5.017,-.0379;-.6057,-4.9869,.3835;1.1505,-.5292,-1.4225;-.9937,-.3708,1.2802;2.8819,1.0452,-.5254;-2.7855,1.0707,.2817;4.274,2.8821,.0628;-4.3098,2.765,-.3755;3.6451,3.3975,1.3451;-4.6135,4.2011,-.0071;2.4121,-3.8325,-.6711;-2.2832,-3.723,.8854;2.1539,-1.1192,.2335;-2.0153,-1.1392,-.2887;1.2362,-5.9629,-.1553;-1.1318,-5.909,.6004;1.6327,1.3167,-2.1268;-1.494,1.5284,1.8056;4.701,3.6867,-.5351;5.0411,2.1328,.2635;-5.1625,2.1042,-.2045;-4.0022,2.6596,-1.4179;3.2111,2.5769,1.9184;4.4106,3.88,1.9592;2.8667,4.1318,1.1255;-3.7432,4.8387,-.1761;-5.4367,4.5701,-.6243;-4.9061,4.2812,1.042; Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization thiophanate CONF96 gas EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0072,-.738,-2.6247;.1673,-.4415,2.4823;3.2703,2.2975,-.8156;-3.2122,2.3289,.4738;3.3436,.3612,.3656;-3.2516,.2971,-.5296;1.4481,-1.4042,-.446;-1.2938,-1.344,.4029;1.8855,.6619,-1.4002;-1.7449,.8031,1.1488;.734,-2.6056,-.1841;-.5911,-2.5737,.272;1.3866,-3.8268,-.3219;-1.2577,-3.7658,.5388;.7209,-5.017,-.0379;-.6057,-4.9869,.3835;1.1505,-.5292,-1.4225;-.9937,-.3708,1.2802;2.8819,1.0452,-.5254;-2.7855,1.0707,.2817;4.274,2.8821,.0628;-4.3098,2.765,-.3755;3.6451,3.3975,1.3451;-4.6135,4.2011,-.0071;2.4121,-3.8325,-.6711;-2.2832,-3.723,.8854;2.1539,-1.1192,.2335;-2.0153,-1.1392,-.2887;1.2362,-5.9629,-.1553;-1.1318,-5.909,.6004;1.6327,1.3168,-2.1268;-1.494,1.5284,1.8056;4.701,3.6867,-.5351;5.0411,2.1328,.2635;-5.1625,2.1042,-.2045;-4.0022,2.6596,-1.4179;3.2111,2.5769,1.9184;4.4106,3.88,1.9592;2.8667,4.1318,1.1255;-3.7432,4.8387,-.1761;-5.4367,4.5701,-.6243;-4.9061,4.2812,1.042; Optimization thiophanate CONF96 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6721 1.6727 1.3428 1.4562 1.3424 1.4547 1.2145 1.214 1.422 1.3446 1.0203 1.4223 1.3442 1.0202 1.3998 1.3803 1.0102 1.3999 1.3807 1.0102 1.4017 1.3915 1.3916 1.3929 1.0834 1.3929 1.0834 1.3922 1.0836 1.0836 1.5184 1.0896 1.0909 1.5134 1.0922 1.092 1.091 1.0936 1.0925 1.0921 1.093 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 19 20 11 11 17 12 12 18 17 17 19 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 31 31 20 32 32 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.3197 115.9261 124.9207 117.4348 117.0657 125.147 117.4235 117.0655 128.7123 114.1243 117.1622 128.7501 114.0641 117.1554 121.0266 119.1901 119.7083 121.1117 119.0957 119.7134 120.3659 118.7162 120.9078 120.3572 118.746 120.8874 119.9085 119.7736 120.3153 119.9121 119.7667 120.3188 126.3166 118.4721 115.2112 126.3998 118.3835 115.2167 125.0191 109.3146 125.6657 124.81 109.3484 125.8415 111.1121 103.6302 108.656 112.0238 111.6529 109.4268 107.084 108.4419 108.4095 112.2941 112.3638 108.1154 110.6849 109.5211 110.7041 108.3772 109.1284 108.3614 110.8825 109.5151 110.9251 108.403 108.6251 108.418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 31 31 17 17 31 31 20 20 32 32 18 18 32 32 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -3.3238 176.9446 -79.9822 159.5371 43.2359 -0.3667 179.7616 -179.2525 59.3587 -57.7986 -66.2629 116.8973 104.7312 -72.1086 -7.1717 172.7213 -178.1959 1.6971 -66.45 116.7963 106.3981 -70.3555 -5.6625 174.3875 -178.5337 1.5162 -179.0628 1.0353 1.3532 -178.5487 -176.5995 3.671 2.9738 -176.7557 -176.8412 3.1131 1.0741 -178.9716 -179.0389 1.0911 3.1004 -176.7696 4.2248 -179.0413 -178.9516 -2.2178 178.3182 -2.8298 1.4361 -179.712 178.2309 -2.8714 1.431 -179.6713 0.1456 179.5629 -178.681 0.7364 0.1507 179.5858 -178.7231 0.712 -0.9441 179.624 179.6417 0.2099 63.7171 -176.8498 -57.4242 179.101 -61.4659 57.9597 -57.7642 61.669 -178.9055 60.4311 -179.9847 -60.3554 179.358 -61.0579 58.5714 -58.4963 61.0878 -179.2829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00236 0.00261 0.00276 0.00358 0.00403 0.00438 0.00487 0.00627 0.00754 0.00775 0.01053 0.01095 0.01357 0.01389 0.01551 0.01717 0.01758 0.01772 0.02051 0.02086 0.02469 0.02512 0.02676 0.02759 0.02874 0.03656 0.04359 0.04446 0.04493 0.04508 0.04585 0.04617 0.04678 0.05030 0.05986 0.06143 0.06182 0.07966 0.08034 0.09521 0.09637 0.10995 0.11401 0.11585 0.11595 0.12191 0.12192 0.12211 0.12449 0.12513 0.12520 0.13084 0.13191 0.13354 0.13529 0.16622 0.16724 0.18188 0.18220 0.18836 0.19239 0.19272 0.19870 0.20647 0.21175 0.22022 0.22619 0.22874 0.23205 0.23624 0.24078 0.24346 0.24886 0.25528 0.28153 0.28692 0.29505 0.29660 0.30570 0.30935 0.33084 0.33169 0.33435 0.33588 0.33620 0.33640 0.33691 0.33804 0.34188 0.34368 0.34458 0.35377 0.35503 0.35571 0.35806 0.35874 0.35887 0.36944 0.37558 0.38099 0.39007 0.40907 0.42126 0.42386 0.42505 0.43570 0.45333 0.46638 0.46648 0.46739 0.49697 0.49930 0.50547 0.52331 0.54509 0.55564 0.66508 0.67225 0.82694 0.83027 Angle between quadratic step and forces= 73.55 degrees. 1 2 0.00073599 0.00000056 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.15982 3.16085 2.53761 2.75189 2.53683 2.74903 2.29501 2.29412 2.68711 2.54088 1.92807 2.68782 2.54018 1.92793 2.64526 2.60832 1.90903 2.64535 2.60916 1.90901 2.64884 2.62956 2.62979 2.63227 2.04724 2.63228 2.04732 2.63097 2.04762 2.04762 2.86934 2.05904 2.06157 2.85994 2.06397 2.06359 2.06177 2.06662 2.06444 2.06374 2.06545 2.06376 2.03016 2.02329 2.18028 2.04962 2.04318 2.18423 2.04943 2.04318 2.24645 1.99184 2.04487 2.24711 1.99079 2.04475 2.11231 2.08026 2.08930 2.11380 2.07861 2.08939 2.10078 2.07199 2.11024 2.10063 2.07251 2.10988 2.09280 2.09044 2.09990 2.09286 2.09032 2.09996 2.20464 2.06773 2.01082 2.20609 2.06618 2.01091 2.18200 1.90790 2.19328 2.17834 1.90849 2.19635 1.93927 1.80869 1.89640 1.95518 1.94871 1.90986 1.86897 1.89267 1.89210 1.95990 1.96112 1.88697 1.93182 1.91150 1.93215 1.89154 1.90465 1.89126 1.93527 1.91140 1.93601 1.89199 1.89587 1.89225 -0.05801 3.08827 -1.39595 2.78445 0.75461 -0.00640 3.13743 -3.12855 1.03600 -1.00878 -1.15651 2.04024 1.82790 -1.25853 -0.12517 3.01456 -3.11010 0.02962 -1.15977 2.03848 1.85700 -1.22794 -0.09883 3.04364 -3.11600 0.02646 -3.12523 0.01807 0.02362 -3.11626 -3.08224 0.06407 0.05190 -3.08497 -3.08646 0.05433 0.01875 -3.12364 -3.12482 0.01904 0.05411 -3.08521 0.07374 -3.12486 -3.12330 -0.03871 3.11224 -0.04939 0.02506 -3.13657 3.11072 -0.05012 0.02498 -3.13586 0.00254 3.13396 -3.11857 0.01285 0.00263 3.13436 -3.11931 0.01243 -0.01648 3.13503 3.13534 0.00366 1.11207 -3.08661 -1.00224 3.12590 -1.07278 1.01159 -1.00817 1.07633 -3.12249 1.05472 -3.14133 -1.05340 3.13039 -1.06566 1.02226 -1.02095 1.06618 -3.12908 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.1908791 0.1740470 0.1154407 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 661 661 661 661 661 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.09960844268 -1861.09960844 1 1.855760683699e+03 -9.287117144454e+03 3.116956633387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13014 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.55% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 2.86D+02 5.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 7.48D+01 1.50D+00. 126 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.88D-01 6.72D-02. 126 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 3.60D-03 7.63D-03. 126 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 1.03D-05 2.93D-04. 116 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 1.87D-08 1.31D-05. 48 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 2.63D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 3.45D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 797 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.349 25.502 279.960 16.518 -16.355 222.658 399.309 5.738 410.596 48.534 -47.135 371.402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63444.400S 2024-09-11T21:53:07.000 -88.79934 -88.79828 -19.18940 -19.18771 -19.13140 -19.13038 -14.38100 -14.37999 -14.36300 -14.36170 -10.35341 -10.35282 -10.30681 -10.30573 -10.24782 -10.24609 -10.23330 -10.23272 -10.19062 -10.19041 -10.18962 -10.18910 -10.18360 -10.17682 -7.88714 -7.88607 -5.85131 -5.85024 -5.84569 -5.84465 -5.84203 -5.84095 -1.14179 -1.14022 -1.05212 -1.05090 -1.01264 -1.00244 -0.95286 -0.93451 -0.86621 -0.80325 -0.79871 -0.77295 -0.76974 -0.74952 -0.74099 -0.68461 -0.67920 -0.65880 -0.64191 -0.61921 -0.61709 -0.61653 -0.58423 -0.57919 -0.57187 -0.55770 -0.55360 -0.54055 -0.52215 -0.51703 -0.50554 -0.49718 -0.48780 -0.48197 -0.47506 -0.46668 -0.46247 -0.44655 -0.44009 -0.43814 -0.41834 -0.41534 -0.41343 -0.40158 -0.39736 -0.39062 -0.38669 -0.38482 -0.38297 -0.38054 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2.05537 2.08150 2.08261 2.09102 2.10692 2.13763 2.15679 2.15888 2.17045 2.18143 2.19671 2.20249 2.20745 2.22798 2.23473 2.25253 2.26067 2.27189 2.29733 2.30161 2.31624 2.32018 2.32995 2.33708 2.35523 2.35803 2.39729 2.42069 2.43920 2.44406 2.44841 2.47690 2.48014 2.48500 2.48875 2.49412 2.52013 2.53381 2.56444 2.57030 2.57411 2.57973 2.60403 2.60959 2.61323 2.61593 2.62190 2.63263 2.63866 2.64949 2.67051 2.67367 2.68005 2.69360 2.69981 2.70426 2.70808 2.71426 2.73301 2.73550 2.74391 2.75809 2.76299 2.76453 2.77409 2.78420 2.79665 2.80862 2.81580 2.82778 2.82987 2.85052 2.85543 2.86609 2.88274 2.88684 2.89250 2.89737 2.91758 2.92810 2.94528 2.95920 2.96771 2.96903 3.01015 3.02672 3.03149 3.03446 3.05160 3.07804 3.09101 3.09428 3.10191 3.14030 3.14566 3.18270 3.19405 3.19893 3.20479 3.20700 3.25696 3.25978 3.33444 3.35061 3.35766 3.35868 3.36071 3.36763 3.37092 3.40935 3.43863 3.44191 3.49136 3.51375 3.53240 3.59147 3.62376 3.63839 3.66799 3.68017 3.77999 3.78960 3.79684 3.80093 3.80639 3.81567 3.84237 3.87129 3.89578 3.92462 3.92814 3.95491 3.98713 3.99127 4.03893 4.04835 4.07041 4.09510 4.11518 4.11602 4.17260 4.22205 4.24029 4.61520 4.62694 4.78696 4.79284 4.84635 4.86071 4.95651 4.99388 5.03067 5.04964 5.06982 5.11850 5.17588 5.27060 5.28066 5.39856 5.41348 5.70286 5.71316 5.87643 5.87960 8.07223 8.09032 17.40271 17.41416 17.44764 17.44950 17.59470 17.63259 23.61567 23.71234 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96319 24.05549 24.08628 24.18418 35.56734 35.59158 35.63032 35.67086 49.89085 49.89681 50.01179 50.01578 189.26018 189.28142 1-A. Mulliken charges: 1 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 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.507770 -0.555893 -0.085613 -0.089829 -0.279886 -0.272833 -0.061087 -0.065043 -0.211237 -0.202083 0.260566 0.251948 -0.420926 -0.412226 -0.205278 -0.192965 0.110284 0.160086 0.147816 0.113193 -0.123339 0.008340 -0.388118 -0.462027 0.128220 0.128497 0.353592 0.350113 0.131799 0.131665 0.338191 0.338013 0.161405 0.171119 0.166097 0.172089 0.176518 0.144306 0.145917 0.147186 0.151589 0.147602 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O N N N N C C C C C C C C C C C C C C -0.507770 -0.555893 -0.085613 -0.089829 -0.279886 -0.272833 0.292505 0.285070 0.126954 0.135930 0.260566 0.251948 -0.292705 -0.283729 -0.073479 -0.061300 0.110284 0.160086 0.147816 0.113193 0.209186 0.346526 0.078624 -0.015650 -0.00000 1.04074397e+00 8.36893990e-01 -7.76997076e-02 2.80348988e+02 2.55015451e+01 2.79960429e+02 1.65178616e+01 -1.63545189e+01 2.22657665e+02 -3.4320 -1.4570 -0.0012 -0.0007 -0.0002 1.9943 12.6657 18.5293 20.7480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6576 18.5166 20.7400 41.4574 52.7816 59.8969 68.0299 79.5828 85.0537 90.0030 102.5863 111.9050 127.6885 141.7278 149.1431 162.1971 170.4656 196.7853 227.0774 263.0929 264.6149 277.7183 306.2459 325.4033 350.1291 364.7866 380.0148 398.2172 438.0639 454.0299 492.9253 511.0193 534.3058 570.0075 587.5957 595.5506 624.3727 634.0508 647.4949 669.0360 672.4879 679.2280 724.1036 727.5872 751.8424 771.0957 776.6804 777.6202 790.4507 801.3921 825.1949 827.0923 867.9080 886.4342 889.8368 952.0355 961.0024 972.5704 995.8347 1000.9434 1017.1060 1050.8186 1058.1641 1062.1241 1115.4331 1134.8026 1136.7365 1177.6056 1179.2785 1186.2016 1191.3509 1198.6809 1234.4046 1243.2988 1256.8985 1288.3555 1301.9814 1303.9274 1324.8312 1331.4117 1366.6648 1382.5002 1400.1929 1404.4409 1424.1127 1432.8039 1480.3577 1485.9248 1486.5513 1497.5452 1500.9291 1508.0503 1518.4168 1532.4468 1535.8570 1542.4481 1574.0275 1575.0187 1625.5901 1643.6849 1766.4628 1770.2700 3034.7308 3036.9178 3054.6862 3071.5623 3091.8060 3100.5353 3106.5178 3111.9548 3118.6170 3134.6841 3170.6825 3181.5026 3190.5687 3197.8458 3425.4927 3427.8854 3614.9772 3615.0737 5.0822 6.7506 5.6310 3.4586 3.7320 4.5111 4.8397 5.5465 3.5933 5.9074 6.3041 5.4124 4.9491 4.7129 5.5072 4.5556 6.1000 3.8745 1.7037 2.8734 1.5017 3.8484 5.2203 3.8620 6.4413 8.1575 6.9200 4.3534 3.8004 3.9627 4.3701 4.5555 5.0001 5.4899 1.9314 1.6791 1.2962 1.4504 5.1817 1.7681 1.6824 4.3481 5.2841 4.3264 6.9272 1.6765 6.9800 8.4074 3.4385 3.3699 1.1272 1.3259 2.7816 2.7216 1.8245 3.5637 1.8565 2.4115 4.2074 1.3222 4.9193 5.7196 4.8937 2.0698 1.9984 1.7193 2.1859 1.5526 2.1681 2.1531 1.1237 1.8051 4.5584 4.5221 2.6941 2.8146 1.6283 1.0908 7.0914 1.1278 2.9023 2.1036 1.3709 1.4765 1.3225 1.4157 2.2058 1.0376 1.0414 1.0806 1.0491 1.0695 1.1301 2.6612 1.9086 1.8226 2.0388 2.1314 5.7807 6.2014 8.3713 8.8419 1.0356 1.0349 1.0581 1.0609 1.1075 1.0992 1.1009 1.1042 1.1062 1.1081 1.0863 1.0901 1.0939 1.0981 1.0776 1.0779 1.0781 1.0781 0.0005 0.0014 0.0014 0.0035 0.0061 0.0095 0.0132 0.0207 0.0153 0.0282 0.0391 0.0399 0.0475 0.0558 0.0722 0.0706 0.1044 0.0884 0.0518 0.1172 0.0620 0.1749 0.2885 0.2409 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Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0072,-.738,-2.6247;.1673,-.4415,2.4823;3.2703,2.2975,-.8156;-3.2122,2.3289,.4738;3.3436,.3612,.3656;-3.2516,.2971,-.5296;1.4481,-1.4042,-.446;-1.2938,-1.344,.4029;1.8855,.6619,-1.4002;-1.7449,.8031,1.1488;.734,-2.6056,-.1841;-.5911,-2.5737,.272;1.3866,-3.8268,-.3219;-1.2577,-3.7658,.5388;.7209,-5.017,-.0379;-.6057,-4.9869,.3835;1.1505,-.5292,-1.4225;-.9937,-.3708,1.2802;2.8819,1.0452,-.5254;-2.7855,1.0707,.2817;4.274,2.8821,.0628;-4.3098,2.765,-.3755;3.6451,3.3975,1.3451;-4.6135,4.2011,-.0071;2.4121,-3.8325,-.6711;-2.2832,-3.723,.8854;2.1539,-1.1192,.2335;-2.0153,-1.1392,-.2887;1.2362,-5.9629,-.1553;-1.1318,-5.909,.6004;1.6327,1.3168,-2.1268;-1.494,1.5284,1.8056;4.701,3.6867,-.5351;5.0411,2.1328,.2635;-5.1625,2.1042,-.2045;-4.0022,2.6596,-1.4179;3.2111,2.5769,1.9184;4.4106,3.88,1.9592;2.8667,4.1318,1.1255;-3.7432,4.8387,-.1761;-5.4367,4.5701,-.6243;-4.9061,4.2812,1.042; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiophanate CONF96 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 676 A 652 A 652 1036 676 97 97 2453.3480838002 42 42 42 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=131 Grimme-D3 -0.0478648755 0.000000 5.118057 0.000000 4.809866 5.292073 0.000000 5.419515 4.809333 6.609529 0.000000 4.613196 3.900382 2.269335 6.845540 0.000000 4.010081 4.615775 6.827756 2.266404 6.655944 0.000000 2.695712 3.337939 4.142354 6.041549 2.714379 4.998865 0.000000 3.350571 2.696868 5.964582 4.144336 4.941089 2.719499 2.870970 0.000000 2.643313 4.386726 2.221366 5.681268 2.309715 5.223085 2.317493 4.169309 0.000000 4.436637 2.642632 5.589587 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6.326594 3.747239 5.603278 1.910341 3.477101 1.020219 4.437979 2.431475 3.117668 2.097740 4.335597 2.856161 4.752572 4.152522 3.417577 2.023787 5.367519 2.408757 7.473251 4.529330 7.435818 5.945502 5.196333 2.850667 4.201815 0.000000 5.908292 6.211720 8.532721 9.430695 6.686276 7.711550 4.572901 5.295914 6.772014 7.507739 3.394794 3.874072 2.147870 3.395345 1.083554 2.152994 5.580209 6.189074 7.208250 8.113947 9.354658 10.343228 9.781160 11.728101 2.487528 4.299582 4.945198 5.818773 0.000000 6.199774 5.926451 9.419596 8.497482 7.707035 6.654774 5.295647 4.572114 7.502216 6.762311 3.874116 3.394788 3.395335 2.147800 2.153033 1.083556 6.184101 5.581474 8.107862 7.179989 10.334119 9.289223 10.487311 10.710073 4.299746 2.487107 5.819990 4.931730 2.486177 0.000000 2.666877 5.146061 2.315764 5.591091 3.170542 5.238995 3.203540 4.695058 1.010216 4.732959 4.468403 5.082772 5.456589 6.425833 6.731327 7.144749 2.033704 4.620945 2.049085 5.037984 3.771034 6.362233 4.520308 7.199173 5.407464 7.057374 3.431658 4.766351 7.552317 8.203101 0.000000 5.197886 2.664212 5.491837 2.316640 5.180511 3.171531 4.725006 3.202897 4.738028 1.010203 5.100258 4.471499 6.442238 5.448769 7.151657 6.727599 4.652711 2.033070 4.981497 2.049400 6.175702 3.770319 5.487783 4.490110 7.080303 5.389509 4.773702 3.431375 8.210900 7.543134 5.028385 0.000000 6.780612 6.833803 2.013874 8.091948 3.703166 8.644841 6.042078 7.882016 4.221975 7.259452 7.446734 8.237110 8.214861 9.602003 9.583453 10.209617 5.582801 7.224127 3.207334 7.972316 1.089596 9.059243 2.175665 9.343655 7.861030 10.281085 5.493219 8.274001 10.259878 11.286647 4.191039 6.965247 0.000000 6.474808 5.941712 2.080182 8.258280 2.455767 8.530383 5.091470 7.227652 3.858659 6.971449 6.419021 7.339768 7.015318 8.633832 8.359048 9.087925 5.006549 6.612126 2.543082 7.898328 1.090937 9.394019 2.172109 9.877413 6.585530 9.397994 4.348832 7.797676 8.955073 10.143380 4.242209 6.741704 1.779910 0.000000 6.376580 6.488879 8.457098 2.077109 8.701492 2.650017 7.487776 5.217798 7.292694 3.899267 7.546557 6.557963 8.836337 7.089166 9.238653 8.449430 6.947766 5.070387 8.120134 2.637162 9.472259 1.092203 9.035936 2.176572 9.635123 6.590435 8.006939 4.520090 10.296743 9.005834 7.105601 4.222596 9.995095 10.214350 0.000000 5.392118 6.497092 7.306358 2.076549 7.900864 2.633192 6.867634 5.165192 6.217335 3.889696 7.188565 6.471323 8.503725 7.255751 9.118183 8.558566 6.059533 5.051138 7.126955 2.625529 8.410528 1.092003 8.164570 2.177272 9.156803 6.999790 7.409669 4.433206 10.167673 9.259193 5.835880 4.238153 8.807935 9.213329 1.768352 0.000000 6.472475 4.323567 2.748819 6.588351 2.708886 7.277089 4.954514 6.161524 4.054305 5.319773 6.116735 6.610237 7.025300 7.880495 8.227665 8.610134 5.005528 5.174564 2.902823 6.395788 2.160142 7.865172 1.091044 8.220110 6.958714 8.422740 4.197334 6.782020 9.007153 9.623299 4.521332 4.821764 3.077486 2.506976 8.651400 7.947875 0.000000 7.856768 6.079047 3.391813 7.919547 4.007578 8.817081 6.518006 7.890087 5.293244 6.929228 7.757233 8.337498 8.587400 9.623156 9.836602 10.308661 6.442502 6.909193 4.067749 7.905078 2.147376 9.096157 1.093610 9.241479 8.390192 10.186560 5.750071 8.458043 10.556135 11.330915 5.566207 6.357488 2.518570 2.515157 9.973951 9.147115 1.771640 0.000000 6.779097 5.481112 2.701042 6.373995 3.875922 7.407960 5.927002 6.914979 4.402532 5.687474 7.187227 7.592643 8.223464 8.928963 9.468793 9.785643 5.582366 5.932955 3.500431 6.483026 2.161445 7.458127 1.092454 7.565822 8.177059 9.395583 5.373732 7.322415 10.305475 10.820419 4.474909 5.124023 2.514015 3.076896 8.387382 7.471152 1.779040 1.772607 0.000000 7.152710 7.087970 7.487064 2.646419 8.400259 4.581812 8.123829 6.675408 7.115198 4.694132 8.686957 8.067235 10.071139 8.984788 10.820457 10.329552 7.369946 6.067939 7.642317 3.914705 8.255965 2.159013 7.679760 1.092082 10.645299 8.749934 8.392866 6.223666 11.894123 11.087650 6.716384 4.465929 8.529961 9.202129 3.081084 2.521510 7.606877 8.483115 6.773818 0.000000 7.862143 8.134549 9.000711 3.343219 9.787117 4.800201 9.117241 7.293492 8.336038 5.564477 9.474242 8.678501 10.823892 9.396995 11.409275 10.755909 8.368407 6.912290 9.035127 4.482792 9.880210 2.142476 9.366580 1.092990 11.498190 8.999927 9.524720 6.664412 12.477621 11.394871 7.925761 5.540883 10.176467 10.794085 2.516387 2.517484 9.231553 10.203911 8.497053 1.772266 0.000000 7.923246 7.079356 8.616259 2.646441 9.158689 4.591307 8.655280 6.715645 8.073994 4.701272 8.985636 8.136420 10.353654 8.849731 10.921775 10.238360 8.117632 6.083162 8.577995 3.922055 9.337633 2.159556 8.602161 1.092097 11.059949 8.424402 8.925330 6.285549 12.004276 10.875664 7.847641 4.450137 9.753849 10.206337 2.521688 3.081884 8.340372 9.370384 7.774725 1.774015 1.772446 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-.4325,2.6236;-.2566,-.1477,-2.4779;-.6562,4.007,.7756;4.0106,-.5491,-.2962;-2.0256,2.6762,-.4507;2.5676,-2.0107,.662;-1.958,.0941,.3836;.0609,-1.8021,-.3719;-.8501,1.8752,1.3691;1.9226,-.6024,-1.0538;-2.288,-1.2634,.1187;-1.3085,-2.1781,-.2921;-3.6162,-1.6687,.2072;-1.6654,-3.4955,-.5634;-3.9717,-2.9843,-.0812;-2.9938,-3.9011,-.4574;-1.1693,.5124,1.389;.5685,-.9067,-1.2366;-1.2517,2.8428,.4704;2.8142,-1.1395,-.1467;-.921,5.1225,-.1223;5.0621,-1.007,.5988;-.0616,5.0353,-1.3711;6.3036,-.2051,.2732;-4.3607,-.9474,.5219;-.8948,-4.1906,-.8746;-2.2306,.7886,-.3124;.6892,-2.1601,.3478;-5.0078,-3.2913,-.0023;-3.262,-4.9276,-.6773;-.2384,2.167,2.1182;2.2817,.084,-1.7022;-.6803,5.9988,.4789;-1.9845,5.1301,-.3653;5.2075,-2.078,.4415;4.7286,-.8571,1.6278;-.3094,4.143,-1.9479;-.2398,5.9125,-1.9993;.9987,5.0092,-1.1092;6.1293,.8619,.4274;7.1224,-.5188,.9256;6.6087,-.3624,-.7636; 0.1908791 0.1740470 0.1154407 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 661 660 660 661 661 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.09960844260 -1861.09960844 1 1.855760684409e+03 -9.287117145382e+03 3.116956633606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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. PT440.400S 2024-09-11T21:54:05.000 -88.79934 -88.79828 -19.18940 -19.18771 -19.13140 -19.13038 -14.38100 -14.37999 -14.36300 -14.36170 -10.35341 -10.35282 -10.30681 -10.30573 -10.24782 -10.24609 -10.23330 -10.23272 -10.19062 -10.19041 -10.18962 -10.18910 -10.18360 -10.17682 -7.88714 -7.88607 -5.85131 -5.85024 -5.84569 -5.84465 -5.84203 -5.84095 -1.14179 -1.14022 -1.05212 -1.05090 -1.01264 -1.00244 -0.95286 -0.93451 -0.86621 -0.80325 -0.79871 -0.77295 -0.76974 -0.74952 -0.74099 -0.68461 -0.67920 -0.65880 -0.64191 -0.61921 -0.61709 -0.61653 -0.58423 -0.57919 -0.57187 -0.55770 -0.55360 -0.54055 -0.52215 -0.51703 -0.50554 -0.49718 -0.48780 -0.48197 -0.47506 -0.46668 -0.46247 -0.44655 -0.44009 -0.43814 -0.41834 -0.41534 -0.41343 -0.40158 -0.39736 -0.39062 -0.38669 -0.38482 -0.38297 -0.38054 -0.37520 -0.37211 -0.36424 -0.33155 -0.32967 -0.31840 -0.31722 -0.30614 -0.30426 -0.26996 -0.26658 -0.24053 -0.22780 -0.22365 -0.21955 -0.04838 -0.04466 -0.02509 -0.02326 -0.00880 0.00173 0.00477 0.01203 0.01408 0.02049 0.02421 0.02581 0.03069 0.03280 0.03396 0.03803 0.04222 0.04543 0.04665 0.04836 0.05331 0.05713 0.06004 0.06082 0.06422 0.06608 0.06909 0.07348 0.07560 0.07959 0.08376 0.08688 0.08982 0.09132 0.09541 0.09963 0.10632 0.10970 0.11183 0.11302 0.11847 0.12086 0.12390 0.12831 0.12939 0.13137 0.13485 0.13727 0.13953 0.14239 0.14575 0.14834 0.15337 0.15540 0.15651 0.15938 0.16120 0.16680 0.17164 0.17324 0.17451 0.17731 0.17843 0.18496 0.18546 0.18889 0.19137 0.19301 0.19494 0.19800 0.20179 0.20245 0.20409 0.20801 0.21182 0.21251 0.21535 0.22167 0.22225 0.22327 0.22602 0.22862 0.23132 0.23315 0.23566 0.23637 0.24024 0.24330 0.24638 0.24991 0.25168 0.25345 0.25698 0.26060 0.26578 0.26792 0.27192 0.27382 0.28104 0.28409 0.28656 0.29037 0.29377 0.29723 0.30023 0.30275 0.30754 0.31055 0.31482 0.31877 0.32202 0.32505 0.32677 0.32960 0.33432 0.33467 0.33984 0.34361 0.34542 0.35724 0.35961 0.36531 0.36668 0.37168 0.37298 0.37605 0.38078 0.38481 0.39031 0.39402 0.39588 0.39891 0.40375 0.41135 0.41316 0.42107 0.42475 0.42707 0.42877 0.43100 0.44340 0.45175 0.45562 0.46786 0.47205 0.47455 0.48308 0.48943 0.49642 0.50703 0.51205 0.51280 0.52126 0.52787 0.53151 0.54346 0.54568 0.55947 0.56399 0.56708 0.57001 0.57438 0.57782 0.58564 0.58751 0.59711 0.60146 0.60875 0.61950 0.62189 0.63066 0.63284 0.63635 0.64167 0.64636 0.64950 0.65701 0.65827 0.66414 0.67589 0.67723 0.68506 0.68894 0.69103 0.69331 0.69521 0.70159 0.70434 0.71153 0.71397 0.72394 0.72761 0.73362 0.73971 0.74075 0.74495 0.75293 0.75882 0.76582 0.77569 0.78186 0.80085 0.80345 0.81302 0.81644 0.82534 0.83758 0.83793 0.84124 0.84974 0.86270 0.86726 0.87749 0.88726 0.89007 0.89668 0.90256 0.91112 0.91843 0.92246 0.92598 0.92933 0.93745 0.94240 0.94487 0.95656 0.96993 0.97657 0.97831 0.98803 0.99280 0.99605 0.99900 1.01262 1.01724 1.02742 1.02857 1.04215 1.04410 1.05129 1.06509 1.07180 1.07703 1.08061 1.08401 1.09518 1.09717 1.11755 1.12043 1.12571 1.13012 1.13987 1.14829 1.15888 1.16691 1.16936 1.19168 1.19513 1.21561 1.21968 1.22679 1.23108 1.23367 1.24143 1.24427 1.26436 1.27430 1.27927 1.29782 1.30792 1.32037 1.32713 1.32935 1.33922 1.35249 1.36176 1.37903 1.39719 1.40981 1.42305 1.43510 1.44025 1.44384 1.46432 1.46896 1.48981 1.49167 1.50371 1.51086 1.51936 1.52524 1.53331 1.53505 1.54546 1.55053 1.55573 1.56169 1.56290 1.57015 1.57398 1.58768 1.60073 1.60994 1.62010 1.63037 1.63149 1.63495 1.63793 1.64281 1.65602 1.66109 1.67256 1.67739 1.68002 1.68820 1.69797 1.71462 1.71698 1.71885 1.73633 1.73726 1.74193 1.74815 1.76319 1.77283 1.78883 1.79427 1.79836 1.80415 1.81530 1.82304 1.83063 1.83477 1.84900 1.85492 1.86085 1.86939 1.87917 1.88256 1.89190 1.90279 1.90638 1.91240 1.92007 1.92994 1.94772 1.95618 1.95959 1.96495 1.97159 1.98133 2.00997 2.02229 2.02951 2.03436 2.03827 2.04316 2.05537 2.08150 2.08261 2.09102 2.10692 2.13763 2.15679 2.15888 2.17045 2.18143 2.19671 2.20249 2.20745 2.22798 2.23473 2.25253 2.26067 2.27189 2.29733 2.30161 2.31624 2.32018 2.32995 2.33708 2.35523 2.35803 2.39729 2.42069 2.43920 2.44406 2.44841 2.47690 2.48014 2.48500 2.48875 2.49412 2.52013 2.53381 2.56444 2.57030 2.57411 2.57973 2.60403 2.60959 2.61323 2.61593 2.62190 2.63263 2.63866 2.64949 2.67051 2.67367 2.68005 2.69360 2.69981 2.70426 2.70808 2.71426 2.73301 2.73550 2.74391 2.75809 2.76299 2.76453 2.77409 2.78420 2.79665 2.80862 2.81580 2.82778 2.82987 2.85052 2.85543 2.86609 2.88274 2.88684 2.89250 2.89737 2.91758 2.92810 2.94528 2.95920 2.96771 2.96903 3.01015 3.02672 3.03149 3.03446 3.05160 3.07804 3.09101 3.09428 3.10191 3.14030 3.14566 3.18270 3.19405 3.19893 3.20479 3.20700 3.25696 3.25978 3.33444 3.35061 3.35766 3.35868 3.36071 3.36763 3.37092 3.40935 3.43863 3.44191 3.49136 3.51375 3.53240 3.59147 3.62376 3.63839 3.66799 3.68017 3.77999 3.78960 3.79684 3.80093 3.80639 3.81567 3.84237 3.87129 3.89578 3.92462 3.92814 3.95491 3.98713 3.99127 4.03893 4.04835 4.07041 4.09510 4.11518 4.11602 4.17260 4.22205 4.24029 4.61520 4.62694 4.78696 4.79284 4.84635 4.86071 4.95651 4.99388 5.03067 5.04964 5.06982 5.11850 5.17588 5.27060 5.28066 5.39856 5.41349 5.70286 5.71316 5.87643 5.87960 8.07223 8.09032 17.40271 17.41416 17.44764 17.44950 17.59470 17.63259 23.61567 23.71234 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96319 24.05549 24.08628 24.18418 35.56734 35.59158 35.63032 35.67086 49.89085 49.89681 50.01179 50.01578 189.26018 189.28142 1-A. Mulliken charges: 1 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 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.507770 -0.555894 -0.085612 -0.089828 -0.279886 -0.272833 -0.061087 -0.065043 -0.211237 -0.202083 0.260566 0.251948 -0.420926 -0.412226 -0.205279 -0.192965 0.110284 0.160086 0.147816 0.113193 -0.123339 0.008340 -0.388118 -0.462027 0.128220 0.128497 0.353592 0.350113 0.131799 0.131665 0.338191 0.338013 0.161405 0.171119 0.166097 0.172088 0.176518 0.144306 0.145917 0.147186 0.151589 0.147602 -0.00000 2.6453 2.1272 -0.1975 3.4002 -127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713 16.9146 14.0139 -30.9285 3.2203 -0.1399 4.3713 110.2034 97.4682 2.4493 -27.8155 -35.4988 19.2355 31.1096 28.2439 -22.3238 -4.1358 -5296.6596 -4690.2245 -1852.2241 -58.1859 77.3477 -31.0194 7.0668 24.5150 -6.7680 -1878.9205 -1352.0105 -1224.6250 15.2403 10.8843 -54.5920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction thiophanate CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.0996084 RMSD=7.211e-09 Dipole=-0.1450944,1.3250984,0.1124459 Quadrupole=8.9159219,13.9657717,-22.8816936,-1.0874968,-3.4542143,-1.3652038 PG=C01 [X(C14H18N4O4S2)] 0 0.0071957162 -0.7380128988 -2.6246919278 0 0.1672889725 -0.4414707765 2.4822585303 0 3.270296972 2.2974539639 -0.8155693998 0 -3.2121697327 2.3289235396 0.4738123993 0 3.3435603403 0.3611534152 0.3656399704 0 -3.2515961755 0.2971114226 -0.5295685294 0 1.4481118561 -1.4041848167 -0.4459676161 0 -1.2938284763 -1.3440129666 0.4029190661 0 1.8854715351 0.6619415984 -1.4002275831 0 -1.7448613717 0.8031105443 1.1487657651 0 0.7339804172 -2.6055911311 -0.1840511636 0 -0.5910775497 -2.573659081 0.2719978112 0 1.3866138087 -3.8268041245 -0.3218739353 0 -1.2576536555 -3.765761343 0.5387986662 0 0.7209253858 -5.0169596698 -0.0378598429 0 -0.6056982318 -4.9868724788 0.3834768259 0 1.1504768444 -0.5291741264 -1.4225160173 0 -0.9936733525 -0.3707920221 1.280205504 0 2.8819059033 1.045185026 -0.5253724503 0 -2.7854699172 1.0706966045 0.281654674 0 4.2739955346 2.8820670032 0.06275389 0 -4.3098212029 2.7649688264 -0.3754538416 0 3.6451379174 3.3974714446 1.3450946227 0 -4.6135446369 4.2011061526 -0.0070997734 0 2.4121085509 -3.8324521614 -0.6711281622 0 -2.2832036538 -3.722973113 0.8854394889 0 2.1538809505 -1.1191913008 0.233488976 0 -2.015309583 -1.1391991762 -0.2887182737 0 1.2361661512 -5.9629130608 -0.1552862147 0 -1.1317780882 -5.9089858453 0.6003633118 0 1.6326988876 1.3167496922 -2.126773655 0 -1.4939580922 1.5284203216 1.8056390279 0 4.7009907723 3.6867428281 -0.5350687472 0 5.041100257 2.1327935651 0.2634587806 0 -5.1624830854 2.1041665405 -0.2045255936 0 -4.0021809909 2.6595615235 -1.417911045 0 3.2110800219 2.5769045815 1.9183670129 0 4.4106124219 3.8800396783 1.9592270404 0 2.8666990556 4.131824384 1.1255184971 0 -3.7431945739 4.8387395985 -0.1760884824 0 -5.4366717018 4.5700966535 -0.6242997089 0 -4.9061430795 4.2811649586 1.0420203381 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0072,-.738,-2.6247;.1673,-.4415,2.4823;3.2703,2.2975,-.8156;-3.2122,2.3289,.4738;3.3436,.3612,.3656;-3.2516,.2971,-.5296;1.4481,-1.4042,-.446;-1.2938,-1.344,.4029;1.8855,.6619,-1.4002;-1.7449,.8031,1.1488;.734,-2.6056,-.1841;-.5911,-2.5737,.272;1.3866,-3.8268,-.3219;-1.2577,-3.7658,.5388;.7209,-5.017,-.0379;-.6057,-4.9869,.3835;1.1505,-.5292,-1.4225;-.9937,-.3708,1.2802;2.8819,1.0452,-.5254;-2.7855,1.0707,.2817;4.274,2.8821,.0628;-4.3098,2.765,-.3755;3.6451,3.3975,1.3451;-4.6135,4.2011,-.0071;2.4121,-3.8325,-.6711;-2.2832,-3.723,.8854;2.1539,-1.1192,.2335;-2.0153,-1.1392,-.2887;1.2362,-5.9629,-.1553;-1.1318,-5.909,.6004;1.6327,1.3168,-2.1268;-1.494,1.5284,1.8056;4.701,3.6867,-.5351;5.0411,2.1328,.2635;-5.1625,2.1042,-.2045;-4.0022,2.6596,-1.4179;3.2111,2.5769,1.9184;4.4106,3.88,1.9592;2.8667,4.1318,1.1255;-3.7432,4.8387,-.1761;-5.4367,4.5701,-.6243;-4.9061,4.2812,1.042; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thiophanate CONF96 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 676 A 652 A 652 1036 676 97 97 2453.3480838002 42 42 42 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=131 Grimme-D3 -0.0478648755 0.000000 5.118057 0.000000 4.809866 5.292073 0.000000 5.419515 4.809333 6.609529 0.000000 4.613196 3.900382 2.269335 6.845540 0.000000 4.010081 4.615775 6.827756 2.266404 6.655944 0.000000 2.695712 3.337939 4.142354 6.041549 2.714379 4.998865 0.000000 3.350571 2.696868 5.964582 4.144336 4.941089 2.719499 2.870970 0.000000 2.643313 4.386726 2.221366 5.681268 2.309715 5.223085 2.317493 4.169309 0.000000 4.436637 2.642632 5.589587 2.221860 5.167267 2.311513 4.196475 2.317295 4.438087 0.000000 3.157973 3.480483 5.556219 6.352505 3.989191 4.942660 1.421957 2.459293 3.671755 4.420442 0.000000 3.481141 3.163321 6.310369 5.562928 4.909508 3.995271 2.457934 1.422332 4.404401 3.674576 1.401706 0.000000 4.092236 4.561841 6.426394 7.724954 4.673468 6.209896 2.426575 3.724829 4.643333 5.779708 1.391505 2.415434 0.000000 4.557936 4.105899 7.687602 6.400745 6.183250 4.650177 3.723973 2.425827 5.765727 4.635086 2.415598 1.391623 2.781481 0.000000 5.050792 5.252867 7.784907 8.348236 5.997093 6.652974 3.707761 4.212369 5.955009 6.431283 2.415831 2.790534 1.392938 2.410976 0.000000 5.241901 5.065873 8.338013 7.766771 6.648183 5.979541 4.212097 3.707334 6.426245 5.950400 2.790578 2.415831 2.410930 1.392940 1.392250 0.000000 1.672104 4.027607 3.584947 5.549547 2.966446 4.567094 1.344573 3.157658 1.399811 4.095053 2.453319 3.175580 3.484471 4.485682 4.716143 5.120238 0.000000 4.047816 1.672651 5.449151 3.586148 4.492635 2.969780 3.163841 1.344204 4.067030 1.399860 3.181692 2.455848 4.491820 3.484994 5.124843 4.718352 3.453573 0.000000 3.981318 4.315685 1.342847 6.307465 1.214466 6.178955 2.839275 4.899668 1.380264 4.926288 4.249500 5.078725 5.100352 6.435341 6.454231 7.026742 2.506256 4.503911 0.000000 4.417835 3.980966 6.275440 1.342435 6.170536 1.213998 4.957589 2.840866 4.981315 1.380706 5.110627 4.254031 6.461892 5.078550 7.032528 6.438627 4.577714 2.507096 5.724604 0.000000 6.207489 5.810761 1.456240 7.517819 2.704155 7.979184 5.159106 6.998295 3.574118 6.459731 6.535060 7.312843 7.313950 8.661373 8.661931 9.264690 4.857876 6.309645 2.378643 7.291436 0.000000 5.997215 6.204216 7.607264 1.454726 8.056165 2.689593 7.109192 5.156143 6.622276 3.570876 7.370175 6.538287 8.712274 7.266500 9.272583 8.624822 6.462397 4.855002 7.396017 2.371918 8.595792 0.000000 6.789408 5.303400 2.453368 6.994540 3.204607 7.790477 5.575906 6.911061 4.256330 5.985094 6.844698 7.399423 7.750476 8.717762 9.014779 9.449420 5.413090 5.976838 3.100713 6.920802 1.518388 8.163438 0.000000 7.252443 7.113845 8.150612 2.387508 8.843059 4.167619 8.267743 6.475877 7.530186 4.594752 8.657856 7.883881 10.027379 8.662043 10.650364 10.031667 7.589657 5.971840 8.149247 3.636578 8.985161 1.513414 8.407146 0.000000 4.378992 5.146049 6.191373 8.420567 4.419142 7.010769 2.622302 4.591283 4.583504 6.486976 2.135075 3.390158 1.083351 3.864651 2.159673 3.398829 3.614961 5.233559 4.902377 7.208570 7.006424 9.423255 7.606399 10.692932 0.000000 5.145575 4.395794 8.365425 6.136601 6.972141 4.370482 4.590440 2.621286 6.467581 4.565587 3.390539 2.135538 3.864705 1.083394 3.398775 2.159498 5.226583 3.613288 7.169664 4.857581 9.343459 6.913062 9.276705 8.307716 4.947812 0.000000 3.594823 3.076169 3.744379 6.382927 1.903739 5.639801 1.020290 3.459184 2.431771 4.442203 2.097580 3.106728 2.868500 4.328523 4.161681 4.753602 2.024177 3.400414 2.406328 5.403251 4.531457 7.565511 4.884645 8.611707 2.871724 5.185792 0.000000 3.115807 3.595674 6.326594 3.747239 5.603278 1.910341 3.477101 1.020219 4.437979 2.431475 3.117668 2.097740 4.335597 2.856161 4.752572 4.152522 3.417577 2.023787 5.367519 2.408757 7.473251 4.529330 7.435818 5.945502 5.196333 2.850667 4.201815 0.000000 5.908292 6.211720 8.532721 9.430695 6.686276 7.711550 4.572901 5.295914 6.772014 7.507739 3.394794 3.874072 2.147870 3.395345 1.083554 2.152994 5.580209 6.189074 7.208250 8.113947 9.354658 10.343228 9.781160 11.728101 2.487528 4.299582 4.945198 5.818773 0.000000 6.199774 5.926451 9.419596 8.497482 7.707035 6.654774 5.295647 4.572114 7.502216 6.762311 3.874116 3.394788 3.395335 2.147800 2.153033 1.083556 6.184101 5.581474 8.107862 7.179989 10.334119 9.289223 10.487311 10.710073 4.299746 2.487107 5.819990 4.931730 2.486177 0.000000 2.666877 5.146061 2.315764 5.591091 3.170542 5.238995 3.203540 4.695058 1.010216 4.732959 4.468403 5.082772 5.456589 6.425833 6.731327 7.144749 2.033704 4.620945 2.049085 5.037984 3.771034 6.362233 4.520308 7.199173 5.407464 7.057374 3.431658 4.766351 7.552317 8.203101 0.000000 5.197886 2.664212 5.491837 2.316640 5.180511 3.171531 4.725006 3.202897 4.738028 1.010203 5.100258 4.471499 6.442238 5.448769 7.151657 6.727599 4.652711 2.033070 4.981497 2.049400 6.175702 3.770319 5.487783 4.490110 7.080303 5.389509 4.773702 3.431375 8.210900 7.543134 5.028385 0.000000 6.780612 6.833803 2.013874 8.091948 3.703166 8.644841 6.042078 7.882016 4.221975 7.259452 7.446734 8.237110 8.214861 9.602003 9.583453 10.209617 5.582801 7.224127 3.207334 7.972316 1.089596 9.059243 2.175665 9.343655 7.861030 10.281085 5.493219 8.274001 10.259878 11.286647 4.191039 6.965247 0.000000 6.474808 5.941712 2.080182 8.258280 2.455767 8.530383 5.091470 7.227652 3.858659 6.971449 6.419021 7.339768 7.015318 8.633832 8.359048 9.087925 5.006549 6.612126 2.543082 7.898328 1.090937 9.394019 2.172109 9.877413 6.585530 9.397994 4.348832 7.797676 8.955073 10.143380 4.242209 6.741704 1.779910 0.000000 6.376580 6.488879 8.457098 2.077109 8.701492 2.650017 7.487776 5.217798 7.292694 3.899267 7.546557 6.557963 8.836337 7.089166 9.238653 8.449430 6.947766 5.070387 8.120134 2.637162 9.472259 1.092203 9.035936 2.176572 9.635123 6.590435 8.006939 4.520090 10.296743 9.005834 7.105601 4.222596 9.995095 10.214350 0.000000 5.392118 6.497092 7.306358 2.076549 7.900864 2.633192 6.867634 5.165192 6.217335 3.889696 7.188565 6.471323 8.503725 7.255751 9.118183 8.558566 6.059533 5.051138 7.126955 2.625529 8.410528 1.092003 8.164570 2.177272 9.156803 6.999790 7.409669 4.433206 10.167673 9.259193 5.835880 4.238153 8.807935 9.213329 1.768352 0.000000 6.472475 4.323567 2.748819 6.588351 2.708886 7.277089 4.954514 6.161524 4.054305 5.319773 6.116735 6.610237 7.025300 7.880495 8.227665 8.610134 5.005528 5.174564 2.902823 6.395788 2.160142 7.865172 1.091044 8.220110 6.958714 8.422740 4.197334 6.782020 9.007153 9.623299 4.521332 4.821764 3.077486 2.506976 8.651400 7.947875 0.000000 7.856768 6.079047 3.391813 7.919547 4.007578 8.817081 6.518006 7.890087 5.293244 6.929228 7.757233 8.337498 8.587400 9.623156 9.836602 10.308661 6.442502 6.909193 4.067749 7.905078 2.147376 9.096157 1.093610 9.241479 8.390192 10.186560 5.750071 8.458043 10.556135 11.330915 5.566207 6.357488 2.518570 2.515157 9.973951 9.147115 1.771640 0.000000 6.779097 5.481112 2.701042 6.373995 3.875922 7.407960 5.927002 6.914979 4.402532 5.687474 7.187227 7.592643 8.223464 8.928963 9.468793 9.785643 5.582366 5.932955 3.500431 6.483026 2.161445 7.458127 1.092454 7.565822 8.177059 9.395583 5.373732 7.322415 10.305475 10.820419 4.474909 5.124023 2.514015 3.076896 8.387382 7.471152 1.779040 1.772607 0.000000 7.152710 7.087970 7.487064 2.646419 8.400259 4.581812 8.123829 6.675408 7.115198 4.694132 8.686957 8.067235 10.071139 8.984788 10.820457 10.329552 7.369946 6.067939 7.642317 3.914705 8.255965 2.159013 7.679760 1.092082 10.645299 8.749934 8.392866 6.223666 11.894123 11.087650 6.716384 4.465929 8.529961 9.202129 3.081084 2.521510 7.606877 8.483115 6.773818 0.000000 7.862143 8.134549 9.000711 3.343219 9.787117 4.800201 9.117241 7.293492 8.336038 5.564477 9.474242 8.678501 10.823892 9.396995 11.409275 10.755909 8.368407 6.912290 9.035127 4.482792 9.880210 2.142476 9.366580 1.092990 11.498190 8.999927 9.524720 6.664412 12.477621 11.394871 7.925761 5.540883 10.176467 10.794085 2.516387 2.517484 9.231553 10.203911 8.497053 1.772266 0.000000 7.923246 7.079356 8.616259 2.646441 9.158689 4.591307 8.655280 6.715645 8.073994 4.701272 8.985636 8.136420 10.353654 8.849731 10.921775 10.238360 8.117632 6.083162 8.577995 3.922055 9.337633 2.159556 8.602161 1.092097 11.059949 8.424402 8.925330 6.285549 12.004276 10.875664 7.847641 4.450137 9.753849 10.206337 2.521688 3.081884 8.340372 9.370384 7.774725 1.774015 1.772446 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-.4325,2.6236;-.2566,-.1477,-2.4779;-.6562,4.007,.7756;4.0106,-.5491,-.2962;-2.0256,2.6762,-.4507;2.5676,-2.0107,.662;-1.958,.0941,.3836;.0609,-1.8021,-.3719;-.8501,1.8752,1.3691;1.9226,-.6024,-1.0538;-2.288,-1.2634,.1187;-1.3085,-2.1781,-.2921;-3.6162,-1.6687,.2072;-1.6654,-3.4955,-.5634;-3.9717,-2.9843,-.0812;-2.9938,-3.9011,-.4574;-1.1693,.5124,1.389;.5685,-.9067,-1.2366;-1.2517,2.8428,.4704;2.8142,-1.1395,-.1467;-.921,5.1225,-.1223;5.0621,-1.007,.5988;-.0616,5.0353,-1.3711;6.3036,-.2051,.2732;-4.3607,-.9474,.5219;-.8948,-4.1906,-.8746;-2.2306,.7886,-.3124;.6892,-2.1601,.3478;-5.0078,-3.2913,-.0023;-3.262,-4.9276,-.6773;-.2384,2.167,2.1182;2.2817,.084,-1.7022;-.6803,5.9988,.4789;-1.9845,5.1301,-.3653;5.2075,-2.078,.4415;4.7286,-.8571,1.6278;-.3094,4.143,-1.9479;-.2398,5.9125,-1.9993;.9987,5.0092,-1.1092;6.1293,.8619,.4274;7.1224,-.5188,.9256;6.6087,-.3624,-.7636; 0.1908791 0.1740470 0.1154407 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 661 660 660 661 661 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.09960844260 -1861.09960844268 -0.000000000085 -1861.09960844 2 1.855760683818e+03 -9.287117144410e+03 3.116956633224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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. 1 Singlet-A 3.6146 343.01 0.0003 0.000 95 99 -0.26408 96 99 0.19500 97 98 0.58961 97 99 -0.14815 -1860.96677412 2 Singlet-A 3.6562 339.11 0.0017 0.000 95 98 -0.36492 96 98 0.28433 97 99 0.49601 97 100 -0.10735 3 Singlet-A 4.0702 304.61 0.0001 0.000 96 98 0.56355 97 98 -0.12136 97 99 -0.38470 4 Singlet-A 4.1636 297.78 0.0042 0.000 95 98 0.16704 95 99 0.43579 96 98 0.15239 96 99 -0.34962 97 98 0.34326 5 Singlet-A 4.2128 294.30 0.0053 0.000 94 99 0.11773 95 98 0.55764 95 99 -0.14612 96 98 0.22084 96 99 0.15397 97 99 0.25530 6 Singlet-A 4.3298 286.35 0.0320 0.000 94 98 0.28408 95 99 0.42284 96 99 0.47230 7 Singlet-A 4.5665 271.51 0.0088 0.000 94 99 0.17605 97 100 0.63127 97 101 0.17352 8 Singlet-A 4.5830 270.53 0.0301 0.000 94 98 -0.40907 95 99 0.12703 95 100 0.19658 96 100 0.14422 97 100 -0.18434 97 101 0.44079 9 Singlet-A 4.6135 268.74 0.0225 0.000 94 98 -0.28369 96 99 0.13572 96 100 0.44577 97 101 -0.42749 10 Singlet-A 4.6831 264.75 0.0179 0.000 94 99 0.30392 96 101 0.62729 PT24328.300S 2024-09-11T22:44:59.000 -88.79934 -88.79828 -19.18940 -19.18771 -19.13140 -19.13038 -14.38100 -14.37999 -14.36300 -14.36170 -10.35341 -10.35282 -10.30681 -10.30573 -10.24782 -10.24609 -10.23330 -10.23272 -10.19062 -10.19041 -10.18962 -10.18910 -10.18360 -10.17682 -7.88714 -7.88607 -5.85131 -5.85024 -5.84569 -5.84465 -5.84203 -5.84095 -1.14179 -1.14022 -1.05212 -1.05090 -1.01264 -1.00244 -0.95286 -0.93451 -0.86621 -0.80325 -0.79871 -0.77295 -0.76974 -0.74952 -0.74099 -0.68461 -0.67920 -0.65880 -0.64191 -0.61921 -0.61709 -0.61653 -0.58423 -0.57919 -0.57187 -0.55770 -0.55360 -0.54055 -0.52215 -0.51703 -0.50554 -0.49718 -0.48780 -0.48197 -0.47506 -0.46668 -0.46247 -0.44655 -0.44009 -0.43814 -0.41834 -0.41534 -0.41343 -0.40158 -0.39736 -0.39062 -0.38669 -0.38482 -0.38297 -0.38054 -0.37520 -0.37211 -0.36424 -0.33155 -0.32967 -0.31840 -0.31722 -0.30614 -0.30426 -0.26996 -0.26658 -0.24053 -0.22780 -0.22365 -0.21955 -0.04838 -0.04466 -0.02509 -0.02326 -0.00880 0.00173 0.00477 0.01203 0.01408 0.02049 0.02421 0.02581 0.03069 0.03280 0.03396 0.03803 0.04222 0.04543 0.04665 0.04836 0.05331 0.05713 0.06004 0.06082 0.06422 0.06608 0.06909 0.07348 0.07560 0.07959 0.08376 0.08688 0.08982 0.09132 0.09541 0.09963 0.10632 0.10970 0.11183 0.11302 0.11847 0.12086 0.12390 0.12831 0.12939 0.13137 0.13485 0.13727 0.13953 0.14239 0.14575 0.14834 0.15337 0.15540 0.15651 0.15938 0.16120 0.16680 0.17164 0.17324 0.17451 0.17731 0.17843 0.18496 0.18546 0.18889 0.19137 0.19301 0.19494 0.19800 0.20179 0.20245 0.20409 0.20801 0.21182 0.21251 0.21535 0.22167 0.22225 0.22327 0.22602 0.22862 0.23132 0.23315 0.23566 0.23637 0.24024 0.24330 0.24638 0.24991 0.25168 0.25345 0.25698 0.26060 0.26578 0.26792 0.27192 0.27382 0.28104 0.28409 0.28656 0.29037 0.29377 0.29723 0.30023 0.30275 0.30754 0.31055 0.31482 0.31877 0.32202 0.32505 0.32677 0.32960 0.33432 0.33467 0.33984 0.34361 0.34542 0.35724 0.35961 0.36531 0.36668 0.37168 0.37298 0.37605 0.38078 0.38481 0.39031 0.39402 0.39588 0.39891 0.40375 0.41135 0.41316 0.42107 0.42475 0.42707 0.42877 0.43100 0.44340 0.45175 0.45562 0.46786 0.47205 0.47455 0.48308 0.48943 0.49642 0.50703 0.51205 0.51280 0.52126 0.52787 0.53151 0.54346 0.54568 0.55947 0.56399 0.56708 0.57001 0.57438 0.57782 0.58564 0.58751 0.59711 0.60146 0.60875 0.61950 0.62189 0.63066 0.63284 0.63635 0.64167 0.64636 0.64950 0.65701 0.65827 0.66414 0.67589 0.67723 0.68506 0.68894 0.69103 0.69331 0.69521 0.70159 0.70434 0.71153 0.71397 0.72394 0.72761 0.73362 0.73971 0.74075 0.74495 0.75293 0.75882 0.76582 0.77569 0.78186 0.80085 0.80345 0.81302 0.81644 0.82534 0.83758 0.83793 0.84124 0.84974 0.86270 0.86726 0.87749 0.88726 0.89007 0.89668 0.90256 0.91112 0.91843 0.92246 0.92598 0.92933 0.93745 0.94240 0.94487 0.95656 0.96993 0.97657 0.97831 0.98803 0.99280 0.99605 0.99900 1.01262 1.01724 1.02742 1.02857 1.04215 1.04410 1.05129 1.06509 1.07180 1.07703 1.08061 1.08401 1.09518 1.09717 1.11755 1.12043 1.12571 1.13012 1.13987 1.14829 1.15888 1.16691 1.16936 1.19168 1.19513 1.21561 1.21968 1.22679 1.23108 1.23367 1.24143 1.24427 1.26436 1.27430 1.27927 1.29782 1.30792 1.32037 1.32713 1.32935 1.33922 1.35249 1.36176 1.37903 1.39719 1.40981 1.42305 1.43510 1.44025 1.44384 1.46432 1.46896 1.48981 1.49167 1.50371 1.51086 1.51936 1.52524 1.53331 1.53505 1.54546 1.55053 1.55573 1.56169 1.56290 1.57015 1.57398 1.58768 1.60073 1.60994 1.62010 1.63037 1.63149 1.63495 1.63793 1.64281 1.65602 1.66109 1.67256 1.67739 1.68002 1.68820 1.69797 1.71462 1.71698 1.71885 1.73633 1.73726 1.74193 1.74815 1.76319 1.77283 1.78883 1.79427 1.79836 1.80415 1.81530 1.82304 1.83063 1.83477 1.84900 1.85492 1.86085 1.86939 1.87917 1.88256 1.89190 1.90279 1.90638 1.91240 1.92007 1.92994 1.94772 1.95618 1.95959 1.96495 1.97159 1.98133 2.00997 2.02229 2.02951 2.03436 2.03827 2.04316 2.05537 2.08150 2.08261 2.09102 2.10692 2.13763 2.15679 2.15888 2.17045 2.18143 2.19671 2.20249 2.20745 2.22798 2.23473 2.25253 2.26067 2.27189 2.29733 2.30161 2.31624 2.32018 2.32995 2.33708 2.35523 2.35803 2.39729 2.42069 2.43920 2.44406 2.44841 2.47690 2.48014 2.48500 2.48875 2.49412 2.52013 2.53381 2.56444 2.57030 2.57411 2.57973 2.60403 2.60959 2.61323 2.61593 2.62190 2.63263 2.63866 2.64949 2.67051 2.67367 2.68005 2.69360 2.69981 2.70426 2.70808 2.71426 2.73301 2.73550 2.74391 2.75809 2.76299 2.76453 2.77409 2.78420 2.79665 2.80862 2.81580 2.82778 2.82987 2.85052 2.85543 2.86609 2.88274 2.88684 2.89250 2.89737 2.91758 2.92810 2.94528 2.95920 2.96771 2.96903 3.01015 3.02672 3.03149 3.03446 3.05160 3.07804 3.09101 3.09428 3.10191 3.14030 3.14566 3.18270 3.19405 3.19893 3.20479 3.20700 3.25696 3.25978 3.33444 3.35062 3.35766 3.35868 3.36071 3.36763 3.37092 3.40935 3.43863 3.44191 3.49136 3.51375 3.53240 3.59147 3.62376 3.63839 3.66799 3.68017 3.77999 3.78960 3.79684 3.80093 3.80639 3.81567 3.84237 3.87129 3.89578 3.92462 3.92814 3.95491 3.98713 3.99127 4.03893 4.04835 4.07041 4.09510 4.11518 4.11602 4.17260 4.22205 4.24029 4.61520 4.62694 4.78696 4.79284 4.84635 4.86071 4.95651 4.99388 5.03067 5.04964 5.06982 5.11850 5.17588 5.27060 5.28066 5.39856 5.41348 5.70286 5.71316 5.87643 5.87960 8.07223 8.09032 17.40271 17.41416 17.44764 17.44950 17.59470 17.63259 23.61567 23.71234 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96319 24.05549 24.08628 24.18418 35.56734 35.59158 35.63032 35.67086 49.89085 49.89681 50.01179 50.01578 189.26018 189.28142 1-A. Mulliken charges: 1 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 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.507770 -0.555893 -0.085612 -0.089828 -0.279886 -0.272833 -0.061087 -0.065043 -0.211237 -0.202083 0.260566 0.251948 -0.420926 -0.412226 -0.205279 -0.192965 0.110284 0.160086 0.147816 0.113193 -0.123339 0.008340 -0.388118 -0.462027 0.128220 0.128497 0.353592 0.350113 0.131799 0.131665 0.338191 0.338013 0.161405 0.171119 0.166097 0.172089 0.176518 0.144306 0.145917 0.147186 0.151589 0.147602 -0.00000 2.6453 2.1272 -0.1975 3.4002 -127.8292 -130.7298 -175.6723 3.2203 -0.1399 4.3713 16.9146 14.0139 -30.9285 3.2203 -0.1399 4.3713 110.2034 97.4682 2.4493 -27.8155 -35.4988 19.2355 31.1096 28.2439 -22.3238 -4.1358 -5296.6594 -4690.2246 -1852.2241 -58.1860 77.3478 -31.0196 7.0666 24.5150 -6.7681 -1878.9204 -1352.0105 -1224.6250 15.2403 10.8843 -54.5920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum thiophanateCONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.0996084 RMSD=6.157e-09 PG=C01 [X(C14H18N4O4S2)] 0 0.0071957162 -0.7380128988 -2.6246919278 0 0.1672889725 -0.4414707765 2.4822585303 0 3.270296972 2.2974539639 -0.8155693998 0 -3.2121697327 2.3289235396 0.4738123993 0 3.3435603403 0.3611534152 0.3656399704 0 -3.2515961755 0.2971114226 -0.5295685294 0 1.4481118561 -1.4041848167 -0.4459676161 0 -1.2938284763 -1.3440129666 0.4029190661 0 1.8854715351 0.6619415984 -1.4002275831 0 -1.7448613717 0.8031105443 1.1487657651 0 0.7339804172 -2.6055911311 -0.1840511636 0 -0.5910775497 -2.573659081 0.2719978112 0 1.3866138087 -3.8268041245 -0.3218739353 0 -1.2576536555 -3.765761343 0.5387986662 0 0.7209253858 -5.0169596698 -0.0378598429 0 -0.6056982318 -4.9868724788 0.3834768259 0 1.1504768444 -0.5291741264 -1.4225160173 0 -0.9936733525 -0.3707920221 1.280205504 0 2.8819059033 1.045185026 -0.5253724503 0 -2.7854699172 1.0706966045 0.281654674 0 4.2739955346 2.8820670032 0.06275389 0 -4.3098212029 2.7649688264 -0.3754538416 0 3.6451379174 3.3974714446 1.3450946227 0 -4.6135446369 4.2011061526 -0.0070997734 0 2.4121085509 -3.8324521614 -0.6711281622 0 -2.2832036538 -3.722973113 0.8854394889 0 2.1538809505 -1.1191913008 0.233488976 0 -2.015309583 -1.1391991762 -0.2887182737 0 1.2361661512 -5.9629130608 -0.1552862147 0 -1.1317780882 -5.9089858453 0.6003633118 0 1.6326988876 1.3167496922 -2.126773655 0 -1.4939580922 1.5284203216 1.8056390279 0 4.7009907723 3.6867428281 -0.5350687472 0 5.041100257 2.1327935651 0.2634587806 0 -5.1624830854 2.1041665405 -0.2045255936 0 -4.0021809909 2.6595615235 -1.417911045 0 3.2110800219 2.5769045815 1.9183670129 0 4.4106124219 3.8800396783 1.9592270404 0 2.8666990556 4.131824384 1.1255184971 0 -3.7431945739 4.8387395985 -0.1760884824 0 -5.4366717018 4.5700966535 -0.6242997089 0 -4.9061430795 4.2811649586 1.0420203381 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0072,-.738,-2.6247;.1673,-.4415,2.4823;3.2703,2.2975,-.8156;-3.2122,2.3289,.4738;3.3436,.3612,.3656;-3.2516,.2971,-.5296;1.4481,-1.4042,-.446;-1.2938,-1.344,.4029;1.8855,.6619,-1.4002;-1.7449,.8031,1.1488;.734,-2.6056,-.1841;-.5911,-2.5737,.272;1.3866,-3.8268,-.3219;-1.2577,-3.7658,.5388;.7209,-5.017,-.0379;-.6057,-4.9869,.3835;1.1505,-.5292,-1.4225;-.9937,-.3708,1.2802;2.8819,1.0452,-.5254;-2.7855,1.0707,.2817;4.274,2.8821,.0628;-4.3098,2.765,-.3755;3.6451,3.3975,1.3451;-4.6135,4.2011,-.0071;2.4121,-3.8325,-.6711;-2.2832,-3.723,.8854;2.1539,-1.1192,.2335;-2.0153,-1.1392,-.2887;1.2362,-5.9629,-.1553;-1.1318,-5.909,.6004;1.6327,1.3168,-2.1268;-1.494,1.5284,1.8056;4.701,3.6867,-.5351;5.0411,2.1328,.2635;-5.1625,2.1042,-.2045;-4.0022,2.6596,-1.4179;3.2111,2.5769,1.9184;4.4106,3.88,1.9592;2.8667,4.1318,1.1255;-3.7432,4.8387,-.1761;-5.4367,4.5701,-.6243;-4.9061,4.2812,1.042; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiophanate CONF96 gas Redundant internal coordinates found in file. (old form). 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1258 A 1114 A 1114 1618 1258 97 97 2453.3480838002 42 42 42 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=131 Grimme-D3 -0.0478648755 0.000000 5.118057 0.000000 4.809866 5.292073 0.000000 5.419515 4.809333 6.609529 0.000000 4.613196 3.900382 2.269335 6.845540 0.000000 4.010081 4.615775 6.827756 2.266404 6.655944 0.000000 2.695712 3.337939 4.142354 6.041549 2.714379 4.998865 0.000000 3.350571 2.696868 5.964582 4.144336 4.941089 2.719499 2.870970 0.000000 2.643313 4.386726 2.221366 5.681268 2.309715 5.223085 2.317493 4.169309 0.000000 4.436637 2.642632 5.589587 2.221860 5.167267 2.311513 4.196475 2.317295 4.438087 0.000000 3.157973 3.480483 5.556219 6.352505 3.989191 4.942660 1.421957 2.459293 3.671755 4.420442 0.000000 3.481141 3.163321 6.310369 5.562928 4.909508 3.995271 2.457934 1.422332 4.404401 3.674576 1.401706 0.000000 4.092236 4.561841 6.426394 7.724954 4.673468 6.209896 2.426575 3.724829 4.643333 5.779708 1.391505 2.415434 0.000000 4.557936 4.105899 7.687602 6.400745 6.183250 4.650177 3.723973 2.425827 5.765727 4.635086 2.415598 1.391623 2.781481 0.000000 5.050792 5.252867 7.784907 8.348236 5.997093 6.652974 3.707761 4.212369 5.955009 6.431283 2.415831 2.790534 1.392938 2.410976 0.000000 5.241901 5.065873 8.338013 7.766771 6.648183 5.979541 4.212097 3.707334 6.426245 5.950400 2.790578 2.415831 2.410930 1.392940 1.392250 0.000000 1.672104 4.027607 3.584947 5.549547 2.966446 4.567094 1.344573 3.157658 1.399811 4.095053 2.453319 3.175580 3.484471 4.485682 4.716143 5.120238 0.000000 4.047816 1.672651 5.449151 3.586148 4.492635 2.969780 3.163841 1.344204 4.067030 1.399860 3.181692 2.455848 4.491820 3.484994 5.124843 4.718352 3.453573 0.000000 3.981318 4.315685 1.342847 6.307465 1.214466 6.178955 2.839275 4.899668 1.380264 4.926288 4.249500 5.078725 5.100352 6.435341 6.454231 7.026742 2.506256 4.503911 0.000000 4.417835 3.980966 6.275440 1.342435 6.170536 1.213998 4.957589 2.840866 4.981315 1.380706 5.110627 4.254031 6.461892 5.078550 7.032528 6.438627 4.577714 2.507096 5.724604 0.000000 6.207489 5.810761 1.456240 7.517819 2.704155 7.979184 5.159106 6.998295 3.574118 6.459731 6.535060 7.312843 7.313950 8.661373 8.661931 9.264690 4.857876 6.309645 2.378643 7.291436 0.000000 5.997215 6.204216 7.607264 1.454726 8.056165 2.689593 7.109192 5.156143 6.622276 3.570876 7.370175 6.538287 8.712274 7.266500 9.272583 8.624822 6.462397 4.855002 7.396017 2.371918 8.595792 0.000000 6.789408 5.303400 2.453368 6.994540 3.204607 7.790477 5.575906 6.911061 4.256330 5.985094 6.844698 7.399423 7.750476 8.717762 9.014779 9.449420 5.413090 5.976838 3.100713 6.920802 1.518388 8.163438 0.000000 7.252443 7.113845 8.150612 2.387508 8.843059 4.167619 8.267743 6.475877 7.530186 4.594752 8.657856 7.883881 10.027379 8.662043 10.650364 10.031667 7.589657 5.971840 8.149247 3.636578 8.985161 1.513414 8.407146 0.000000 4.378992 5.146049 6.191373 8.420567 4.419142 7.010769 2.622302 4.591283 4.583504 6.486976 2.135075 3.390158 1.083351 3.864651 2.159673 3.398829 3.614961 5.233559 4.902377 7.208570 7.006424 9.423255 7.606399 10.692932 0.000000 5.145575 4.395794 8.365425 6.136601 6.972141 4.370482 4.590440 2.621286 6.467581 4.565587 3.390539 2.135538 3.864705 1.083394 3.398775 2.159498 5.226583 3.613288 7.169664 4.857581 9.343459 6.913062 9.276705 8.307716 4.947812 0.000000 3.594823 3.076169 3.744379 6.382927 1.903739 5.639801 1.020290 3.459184 2.431771 4.442203 2.097580 3.106728 2.868500 4.328523 4.161681 4.753602 2.024177 3.400414 2.406328 5.403251 4.531457 7.565511 4.884645 8.611707 2.871724 5.185792 0.000000 3.115807 3.595674 6.326594 3.747239 5.603278 1.910341 3.477101 1.020219 4.437979 2.431475 3.117668 2.097740 4.335597 2.856161 4.752572 4.152522 3.417577 2.023787 5.367519 2.408757 7.473251 4.529330 7.435818 5.945502 5.196333 2.850667 4.201815 0.000000 5.908292 6.211720 8.532721 9.430695 6.686276 7.711550 4.572901 5.295914 6.772014 7.507739 3.394794 3.874072 2.147870 3.395345 1.083554 2.152994 5.580209 6.189074 7.208250 8.113947 9.354658 10.343228 9.781160 11.728101 2.487528 4.299582 4.945198 5.818773 0.000000 6.199774 5.926451 9.419596 8.497482 7.707035 6.654774 5.295647 4.572114 7.502216 6.762311 3.874116 3.394788 3.395335 2.147800 2.153033 1.083556 6.184101 5.581474 8.107862 7.179989 10.334119 9.289223 10.487311 10.710073 4.299746 2.487107 5.819990 4.931730 2.486177 0.000000 2.666877 5.146061 2.315764 5.591091 3.170542 5.238995 3.203540 4.695058 1.010216 4.732959 4.468403 5.082772 5.456589 6.425833 6.731327 7.144749 2.033704 4.620945 2.049085 5.037984 3.771034 6.362233 4.520308 7.199173 5.407464 7.057374 3.431658 4.766351 7.552317 8.203101 0.000000 5.197886 2.664212 5.491837 2.316640 5.180511 3.171531 4.725006 3.202897 4.738028 1.010203 5.100258 4.471499 6.442238 5.448769 7.151657 6.727599 4.652711 2.033070 4.981497 2.049400 6.175702 3.770319 5.487783 4.490110 7.080303 5.389509 4.773702 3.431375 8.210900 7.543134 5.028385 0.000000 6.780612 6.833803 2.013874 8.091948 3.703166 8.644841 6.042078 7.882016 4.221975 7.259452 7.446734 8.237110 8.214861 9.602003 9.583453 10.209617 5.582801 7.224127 3.207334 7.972316 1.089596 9.059243 2.175665 9.343655 7.861030 10.281085 5.493219 8.274001 10.259878 11.286647 4.191039 6.965247 0.000000 6.474808 5.941712 2.080182 8.258280 2.455767 8.530383 5.091470 7.227652 3.858659 6.971449 6.419021 7.339768 7.015318 8.633832 8.359048 9.087925 5.006549 6.612126 2.543082 7.898328 1.090937 9.394019 2.172109 9.877413 6.585530 9.397994 4.348832 7.797676 8.955073 10.143380 4.242209 6.741704 1.779910 0.000000 6.376580 6.488879 8.457098 2.077109 8.701492 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0.000000 7.862143 8.134549 9.000711 3.343219 9.787117 4.800201 9.117241 7.293492 8.336038 5.564477 9.474242 8.678501 10.823892 9.396995 11.409275 10.755909 8.368407 6.912290 9.035127 4.482792 9.880210 2.142476 9.366580 1.092990 11.498190 8.999927 9.524720 6.664412 12.477621 11.394871 7.925761 5.540883 10.176467 10.794085 2.516387 2.517484 9.231553 10.203911 8.497053 1.772266 0.000000 7.923246 7.079356 8.616259 2.646441 9.158689 4.591307 8.655280 6.715645 8.073994 4.701272 8.985636 8.136420 10.353654 8.849731 10.921775 10.238360 8.117632 6.083162 8.577995 3.922055 9.337633 2.159556 8.602161 1.092097 11.059949 8.424402 8.925330 6.285549 12.004276 10.875664 7.847641 4.450137 9.753849 10.206337 2.521688 3.081884 8.340372 9.370384 7.774725 1.774015 1.772446 0.000000 C14H18N4O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5537,-.4325,2.6236;-.2566,-.1477,-2.4779;-.6562,4.007,.7756;4.0106,-.5491,-.2962;-2.0256,2.6762,-.4507;2.5676,-2.0107,.662;-1.958,.0941,.3836;.0609,-1.8021,-.3719;-.8501,1.8752,1.3691;1.9226,-.6024,-1.0538;-2.288,-1.2634,.1187;-1.3085,-2.1781,-.2921;-3.6162,-1.6687,.2072;-1.6654,-3.4955,-.5634;-3.9717,-2.9843,-.0812;-2.9938,-3.9011,-.4574;-1.1693,.5124,1.389;.5685,-.9067,-1.2366;-1.2517,2.8428,.4704;2.8142,-1.1395,-.1467;-.921,5.1225,-.1223;5.0621,-1.007,.5988;-.0616,5.0353,-1.3711;6.3036,-.2051,.2732;-4.3607,-.9474,.5219;-.8948,-4.1906,-.8746;-2.2306,.7886,-.3124;.6892,-2.1601,.3478;-5.0078,-3.2913,-.0023;-3.262,-4.9276,-.6773;-.2384,2.167,2.1182;2.2817,.084,-1.7022;-.6803,5.9988,.4789;-1.9845,5.1301,-.3653;5.2075,-2.078,.4415;4.7286,-.8571,1.6278;-.3094,4.143,-1.9479;-.2398,5.9125,-1.9993;.9987,5.0092,-1.1092;6.1293,.8619,.4274;7.1224,-.5188,.9256;6.6087,-.3624,-.7636; 0.1908791 0.1740470 0.1154407 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= 1114 RedAO= T EigKep= 1.50D-06 NBF= 1114 NBsUse= 1111 1.00D-06 EigRej= 8.08D-07 NBFU= 1111 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= 1215 1206 1207 1207 1215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.10510966110 -1861.18537219962 -0.080262538524 -1861.18438284024 0.000989359383 -1861.18604916977 -0.001666329535 -1861.18609043928 -0.000041269511 -1861.18609868127 -0.000008241992 -1861.18610028612 -0.000001604849 -1861.18610042023 -0.000000134109 -1861.18610043168 -0.000000011444 -1861.18610043292 -0.000000001241 -1861.18610043302 -0.000000000098 -1861.18610043307 -0.000000000058 -1861.18610043 12 1.855382238558e+03 -9.287278532087e+03 3.117409974171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412390992 LenY= 1410807170 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. 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3.42021 3.42676 3.43944 3.45250 3.46338 3.47020 3.47799 3.49721 3.50816 3.51441 3.51532 3.51947 3.53050 3.53623 3.54520 3.56929 3.57224 3.57602 3.58466 3.60587 3.60829 3.61812 3.62067 3.62819 3.64126 3.64992 3.65617 3.66412 3.67632 3.67936 3.68720 3.69553 3.70184 3.71591 3.73199 3.73519 3.73919 3.75474 3.75923 3.76799 3.77700 3.78657 3.78986 3.79420 3.80134 3.81076 3.82465 3.83420 3.84400 3.87653 3.88400 3.88947 3.89500 3.89873 3.90721 3.91829 3.92616 3.94117 3.94397 3.96441 3.98471 3.98741 4.01194 4.03794 4.05417 4.07554 4.08748 4.09488 4.09724 4.11030 4.12285 4.13253 4.14259 4.14522 4.15966 4.16417 4.17558 4.18391 4.19360 4.21586 4.22054 4.22728 4.24254 4.25176 4.26510 4.27685 4.27793 4.28236 4.28536 4.29677 4.29791 4.30035 4.30854 4.31749 4.31868 4.32970 4.34697 4.34753 4.35406 4.35779 4.36681 4.37362 4.38414 4.39067 4.39321 4.41579 4.42288 4.43018 4.44028 4.45019 4.45282 4.46998 4.47158 4.48382 4.49177 4.49580 4.51825 4.52922 4.53748 4.54186 4.54542 4.55117 4.56258 4.57839 4.58268 4.58506 4.59790 4.60657 4.60898 4.62146 4.62765 4.63223 4.64105 4.65320 4.65618 4.66875 4.67832 4.68914 4.69950 4.71171 4.74753 4.76342 4.77733 4.78305 4.78977 4.80277 4.81174 4.81805 4.83879 4.84356 4.86253 4.88704 4.88860 4.94070 4.95495 4.96248 4.96690 4.98163 4.99031 5.03767 5.04666 5.08551 5.09537 5.09680 5.10989 5.14291 5.16233 5.16697 5.17946 5.18824 5.20895 5.21293 5.21906 5.23984 5.26431 5.28929 5.30232 5.32611 5.33936 5.36341 5.37811 5.38050 5.39867 5.44199 5.44866 5.45267 5.45956 5.52661 5.53176 5.56573 5.57338 5.58026 5.58389 5.60136 5.62097 5.63196 5.65254 5.66091 5.67103 5.69406 5.70765 5.72242 5.72738 5.74918 5.74956 5.80172 5.80670 5.82314 5.85170 5.87429 5.88234 5.91515 5.94002 5.94237 5.95086 6.01698 6.02893 6.05007 6.05779 6.10781 6.16754 6.17780 6.18502 6.27505 6.27793 6.32414 6.33808 6.34591 6.36625 6.38493 6.41964 6.45032 6.51571 6.62879 6.70915 6.71442 7.02963 7.04344 7.08808 7.12181 7.14092 7.15160 7.16289 7.17205 7.17366 7.19575 7.22077 7.23052 7.25945 7.26115 7.28621 7.29426 7.29598 7.32168 7.33188 7.33823 7.34948 7.36889 7.37324 7.38333 7.39006 7.40324 7.40602 7.40931 7.42200 7.42421 7.44196 7.46251 7.46829 7.51153 7.52839 7.55944 7.60015 7.60203 7.63309 7.66063 7.66495 7.69517 7.74757 7.84407 7.85004 7.85925 7.86584 7.87573 7.91784 7.92163 7.93886 7.94133 7.95925 7.96530 7.98132 8.00217 8.13516 8.14941 8.17400 8.20514 8.20948 8.22483 8.24247 8.26715 8.27288 8.28926 8.29356 8.31649 8.44064 8.45676 8.47265 8.48765 8.69571 8.78591 8.80698 9.37925 10.31845 10.32936 10.36989 10.43244 10.56205 10.58814 10.67959 10.70774 10.72135 10.74257 10.83760 10.85049 11.03032 11.03278 11.20707 11.28719 11.33285 11.37239 11.47667 11.49247 14.37922 14.39671 14.40076 14.40194 14.44183 14.44246 14.50902 14.52090 14.53115 14.54709 14.67494 14.68061 14.80400 14.80888 14.96770 14.98616 15.09765 15.10353 15.17856 15.20391 17.49145 17.56479 17.71320 17.71976 18.04957 18.05348 24.01535 24.23542 24.24458 24.47065 24.48736 24.75344 24.77038 24.97073 24.99902 25.16966 25.17708 25.38431 25.41923 25.80402 36.11660 36.12004 36.17188 36.20196 50.21585 50.22188 50.48195 50.49129 189.72844 189.73667 1-A. Mulliken charges: 1 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 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.639146 -0.700273 -0.582125 -0.535789 -0.651930 -0.662071 -0.573247 -0.594972 -0.799065 -0.759158 0.800472 0.791521 -0.374647 -0.362426 -0.302141 -0.290637 0.662386 0.699099 1.160059 1.102891 0.103529 0.130485 -0.455044 -0.422416 0.141616 0.142404 0.293560 0.299344 0.136490 0.136343 0.251992 0.252243 0.148516 0.175023 0.159753 0.169246 0.196733 0.151965 0.153767 0.146541 0.151446 0.147663 -0.00000 2.6589 2.1527 -0.1882 3.4263 -127.8976 -130.8889 -174.7489 3.2160 -0.2383 4.3937 16.6142 13.6229 -30.2371 3.2160 -0.2383 4.3937 110.9709 97.1984 2.4295 -26.0446 -33.1449 17.9314 30.0592 27.6754 -20.3958 -3.8795 -5306.8632 -4708.6112 -1845.6590 -60.4468 71.0506 -34.7259 11.8414 24.2885 -6.4340 -1882.7466 -1348.8737 -1220.0371 15.8251 9.2564 -54.4932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-09-11T00:00:00.000 0 Single Point thiophanate CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.1861004 RMSD=3.216e-09 Dipole=-0.1419147,1.3360854,0.1089275 Quadrupole=8.6588715,13.7039141,-22.3627856,-1.1189894,-3.4928483,-1.3419203 PG=C01 [X(C14H18N4O4S2)] 0 0.0071957162 -0.7380128988 -2.6246919278 0 0.1672889725 -0.4414707765 2.4822585303 0 3.270296972 2.2974539639 -0.8155693998 0 -3.2121697327 2.3289235396 0.4738123993 0 3.3435603403 0.3611534152 0.3656399704 0 -3.2515961755 0.2971114226 -0.5295685294 0 1.4481118561 -1.4041848167 -0.4459676161 0 -1.2938284763 -1.3440129666 0.4029190661 0 1.8854715351 0.6619415984 -1.4002275831 0 -1.7448613717 0.8031105443 1.1487657651 0 0.7339804172 -2.6055911311 -0.1840511636 0 -0.5910775497 -2.573659081 0.2719978112 0 1.3866138087 -3.8268041245 -0.3218739353 0 -1.2576536555 -3.765761343 0.5387986662 0 0.7209253858 -5.0169596698 -0.0378598429 0 -0.6056982318 -4.9868724788 0.3834768259 0 1.1504768444 -0.5291741264 -1.4225160173 0 -0.9936733525 -0.3707920221 1.280205504 0 2.8819059033 1.045185026 -0.5253724503 0 -2.7854699172 1.0706966045 0.281654674 0 4.2739955346 2.8820670032 0.06275389 0 -4.3098212029 2.7649688264 -0.3754538416 0 3.6451379174 3.3974714446 1.3450946227 0 -4.6135446369 4.2011061526 -0.0070997734 0 2.4121085509 -3.8324521614 -0.6711281622 0 -2.2832036538 -3.722973113 0.8854394889 0 2.1538809505 -1.1191913008 0.233488976 0 -2.015309583 -1.1391991762 -0.2887182737 0 1.2361661512 -5.9629130608 -0.1552862147 0 -1.1317780882 -5.9089858453 0.6003633118 0 1.6326988876 1.3167496922 -2.126773655 0 -1.4939580922 1.5284203216 1.8056390279 0 4.7009907723 3.6867428281 -0.5350687472 0 5.041100257 2.1327935651 0.2634587806 0 -5.1624830854 2.1041665405 -0.2045255936 0 -4.0021809909 2.6595615235 -1.417911045 0 3.2110800219 2.5769045815 1.9183670129 0 4.4106124219 3.8800396783 1.9592270404 0 2.8666990556 4.131824384 1.1255184971 0 -3.7431945739 4.8387395985 -0.1760884824 0 -5.4366717018 4.5700966535 -0.6242997089 0 -4.9061430795 4.2811649586 1.0420203381