Gaussian 16 GINC-CABRERA ALCAMI Optimization Cartap-hydrochloride CONF114 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 63 63 414 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C7H15N3O2S2)] C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 222.22379999999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4438,-2.5558,.4443;.4091,2.4108,.0571;-.7827,-2.9159,-1.8828;2.2975,2.399,1.9228;-1.9459,.6688,-.3954;1.1257,-4.0817,-1.5568;2.1814,4.2374,.6134;-.7253,-.0606,-.0903;-.9611,-1.4245,.5835;.2204,.7596,.7802;-2.6945,.0727,-1.4828;-2.799,.911,.751;.1742,-3.2188,-1.1931;1.7866,3.0212,1.006;-.2269,-.2333,-1.0482;-1.1265,-1.3107,1.6566;-1.8415,-1.9268,.1829;-.149,.8466,1.8022;1.1929,.2693,.8161;-3.5096,.7389,-1.769;-3.1432,-.9016,-1.2469;-2.0532,-.0539,-2.3555;-2.246,1.3844,1.562;-3.2765,.0066,1.1521;-3.5984,1.5974,.4685;1.9038,-4.3196,-.9636;1.0657,-4.5348,-2.4555;1.7579,4.7273,-.1578;2.9446,4.6887,1.0938; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461399/Gau-3699889.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461399/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Cartap-hydrochloride CONF114 water 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1.8092 1.787 1.8124 1.7805 1.2178 1.2201 1.4543 1.4485 1.4494 1.335 1.0069 1.0082 1.3376 1.0069 1.0084 1.5394 1.5248 1.0935 1.0918 1.0898 1.0903 1.0896 1.0909 1.0983 1.0904 1.0898 1.0986 1.0908 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 9 10 8 8 11 13 13 26 14 14 28 5 5 5 9 9 10 1 1 1 8 8 16 2 2 2 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 11 12 12 26 27 27 28 29 29 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 100.6792 100.3845 112.6322 114.3262 111.0004 122.8881 119.398 117.7045 122.8862 119.3701 117.7373 114.0533 111.7484 106.142 108.7656 108.2573 107.6027 113.6652 104.9752 108.1074 111.1707 111.7921 106.6716 109.0787 109.6701 109.2796 111.5904 109.2853 107.9027 109.3759 114.5178 110.1637 107.0262 107.4788 108.0107 111.2545 114.0156 109.3672 107.8541 106.9342 107.0994 123.0365 112.4494 124.511 123.3386 112.5596 124.0959 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 13 13 13 9 9 14 14 14 10 10 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 26 26 27 27 28 28 29 29 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 16 17 3 6 8 18 19 4 7 9 10 15 9 10 15 20 21 22 20 21 22 23 24 25 23 24 25 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 -82.1056 156.1997 42.627 -2.1784 178.4359 -168.0849 69.4273 -48.6645 -3.9424 176.9089 -71.1704 164.9572 47.93 56.7511 -67.1212 175.8515 -171.3199 68.5773 -53.395 59.0301 -61.0727 176.955 52.7994 -69.4397 170.7043 -178.4529 59.3079 -60.548 -0.1749 -179.5499 178.6845 -0.6905 -2.0803 178.7785 178.8592 -0.282 159.9482 -81.8699 37.2191 -74.5875 43.5944 162.6834 42.054 160.2359 -80.6751 -49.1337 72.1928 -168.5506 -175.9319 -54.6053 64.6512 67.0082 -171.6653 -52.4087 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 428 A 414 A 652 428 1176.1768027659 29 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= 414 RedAO= T EigKep= 3.96D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 Berny optimization. local minimum Step number 20 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00194 0.00398 0.00451 0.00615 0.00857 0.00972 0.01047 0.01188 0.01486 0.01991 0.02366 0.02542 0.02781 0.04616 0.04882 0.05095 0.05293 0.05372 0.05649 0.06170 0.06780 0.06998 0.07182 0.07269 0.07631 0.07661 0.11223 0.11819 0.13609 0.14385 0.15070 0.15875 0.15995 0.16002 0.16007 0.16019 0.16022 0.16058 0.16152 0.16280 0.17066 0.18294 0.19749 0.21367 0.22281 0.22910 0.22976 0.24573 0.24946 0.25185 0.25459 0.25914 0.27243 0.28196 0.29389 0.30505 0.33863 0.34023 0.34389 0.34635 0.34669 0.34704 0.34718 0.34802 0.34832 0.34838 0.35111 0.36262 0.38101 0.39169 0.40243 0.43444 0.46263 0.46322 0.46541 0.46723 0.57970 0.59630 0.95525 0.96530 -1.58306109e-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 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 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 3.46438 3.42431 3.47032 3.41536 2.31935 2.32412 2.78813 2.76857 2.77090 2.54165 1.90816 1.91090 2.54515 1.90861 1.91068 2.92525 2.89036 2.06429 2.06275 2.05683 2.05982 2.05754 2.06525 2.08049 2.06313 2.06147 2.08030 2.06460 1.73977 1.74587 1.95987 1.99340 1.92846 2.14117 2.06932 2.07270 2.14264 2.06826 2.07179 1.97900 1.95640 1.84916 1.90592 1.88313 1.88587 1.99425 1.82471 1.86883 1.94478 1.93827 1.88616 1.93630 1.89984 1.86949 1.94883 1.91685 1.89023 1.90402 1.98223 1.91948 1.87704 1.88838 1.89016 1.93450 1.97664 1.90095 1.89159 1.87844 1.87848 2.13771 1.98055 2.16484 2.15093 1.97650 2.15573 -1.34777 2.80489 0.80622 -0.12066 3.03477 -2.65836 1.47373 -0.56646 -0.02958 3.11892 -1.25183 2.86341 0.81029 0.96151 -1.20644 3.02362 -2.98131 1.20851 -0.91278 1.05411 -1.03926 3.12263 0.93654 -1.19377 2.99998 -3.11714 1.03573 -1.05371 -0.03932 3.11636 3.10311 -0.02439 -0.03382 3.11470 -3.14096 0.00756 2.82675 -1.39309 0.71069 -1.26131 0.80203 2.90581 0.78442 2.84776 -1.33164 -0.99829 1.12435 -3.06170 3.07680 -1.08374 1.01340 1.03281 -3.12774 -1.03060 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00019 -0.00033 0.00013 -0.00067 -0.00010 0.00002 -0.00034 -0.00007 -0.00022 -0.00008 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00013 0.00013 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00005 0.00000 -0.00012 -0.00092 0.00016 -0.00017 0.00030 -0.00016 0.00015 -0.00005 0.00012 0.00010 0.00001 -0.00030 0.00019 0.00004 -0.00013 0.00002 0.00020 -0.00006 0.00009 -0.00001 0.00008 0.00003 -0.00015 -0.00040 0.00005 0.00048 0.00008 -0.00024 0.00006 0.00015 0.00000 0.00010 0.00000 -0.00011 -0.00016 0.00005 0.00001 0.00004 0.00004 -0.00017 0.00002 -0.00010 -0.00013 0.00025 -0.00049 0.00048 0.00001 -0.00021 -0.00035 -0.00021 -0.00252 -0.00446 -0.01427 -0.01414 -0.01449 -0.00293 -0.00253 0.00327 0.00352 0.00315 0.00368 0.00394 0.00357 0.00181 0.00169 0.00182 0.00165 0.00154 0.00167 0.00308 0.00298 0.00293 0.00343 0.00333 0.00327 0.00484 0.00287 -0.00705 -0.00902 0.00325 0.00365 -0.00567 -0.00527 -0.00271 -0.00257 -0.00269 -0.00278 -0.00264 -0.00275 -0.00260 -0.00246 -0.00257 0.00470 0.00454 0.00450 0.00505 0.00489 0.00485 0.00498 0.00482 0.00478 0.00016 0.00033 -0.00013 0.00062 0.00010 -0.00000 0.00037 0.00008 0.00022 0.00009 0.00001 0.00001 0.00005 0.00005 0.00001 0.00002 -0.00011 -0.00014 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00005 0.00000 0.00012 0.00088 -0.00016 0.00016 -0.00029 0.00011 -0.00013 0.00001 -0.00012 -0.00010 -0.00005 0.00031 -0.00017 -0.00005 0.00011 -0.00001 -0.00021 0.00007 -0.00010 0.00002 -0.00008 -0.00003 0.00013 0.00037 -0.00005 -0.00045 -0.00007 0.00022 -0.00005 -0.00016 0.00000 -0.00010 -0.00000 0.00011 0.00017 -0.00004 -0.00002 -0.00003 -0.00004 0.00017 -0.00002 0.00011 0.00011 -0.00024 0.00050 -0.00046 -0.00004 0.00033 0.00047 0.00035 0.00227 0.00433 0.01360 0.01348 0.01381 0.00263 0.00233 -0.00318 -0.00344 -0.00306 -0.00360 -0.00385 -0.00347 -0.00182 -0.00170 -0.00184 -0.00166 -0.00154 -0.00168 -0.00319 -0.00309 -0.00303 -0.00353 -0.00343 -0.00337 -0.00582 -0.00372 0.00738 0.00947 -0.00372 -0.00402 0.00561 0.00531 0.00276 0.00262 0.00271 0.00285 0.00271 0.00279 0.00264 0.00251 0.00259 -0.00432 -0.00417 -0.00414 -0.00469 -0.00454 -0.00450 -0.00461 -0.00446 -0.00443 -0.00003 -0.00001 0.00001 -0.00005 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 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 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00012 0.00012 0.00014 -0.00026 -0.00013 -0.00066 -0.00066 -0.00068 -0.00030 -0.00020 0.00009 0.00009 0.00010 0.00008 0.00009 0.00010 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 -0.00098 -0.00085 0.00032 0.00045 -0.00047 -0.00037 -0.00006 0.00004 0.00005 0.00005 0.00002 0.00007 0.00007 0.00004 0.00004 0.00005 0.00002 0.00037 0.00037 0.00037 0.00036 0.00035 0.00035 0.00037 0.00036 0.00036 3.46435 3.42431 3.47033 3.41531 2.31935 2.32413 2.78816 2.76858 2.77090 2.54167 1.90816 1.91090 2.54518 1.90861 1.91068 2.92525 2.89038 2.06429 2.06275 2.05683 2.05982 2.05754 2.06525 2.08049 2.06313 2.06147 2.08030 2.06461 1.73976 1.74583 1.95987 1.99339 1.92846 2.14114 2.06936 2.07268 2.14265 2.06827 2.07176 1.97901 1.95642 1.84915 1.90590 1.88314 1.88586 1.99426 1.82470 1.86884 1.94478 1.93827 1.88614 1.93627 1.89985 1.86952 1.94883 1.91684 1.89024 1.90401 1.98224 1.91948 1.87704 1.88837 1.89016 1.93451 1.97663 1.90096 1.89158 1.87844 1.87848 2.13772 1.98053 2.16485 2.15094 1.97652 2.15571 -1.34765 2.80500 0.80636 -0.12092 3.03464 -2.65902 1.47307 -0.56714 -0.02988 3.11872 -1.25174 2.86350 0.81038 0.96159 -1.20635 3.02372 -2.98132 1.20850 -0.91280 1.05410 -1.03926 3.12262 0.93644 -1.19387 2.99987 -3.11725 1.03563 -1.05381 -0.04030 3.11551 3.10344 -0.02394 -0.03430 3.11433 -3.14102 0.00760 2.82680 -1.39304 0.71071 -1.26125 0.80210 2.90585 0.78446 2.84781 -1.33162 -0.99792 1.12472 -3.06133 3.07716 -1.08339 1.01374 1.03317 -3.12738 -1.03024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001310 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.915239e-09 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1.8333 1.8121 1.8364 1.8073 1.2273 1.2299 1.4754 1.4651 1.4663 1.345 1.0098 1.0112 1.3468 1.01 1.0111 1.548 1.5295 1.0924 1.0916 1.0884 1.09 1.0888 1.0929 1.1009 1.0918 1.0909 1.1008 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 8 11 13 13 26 14 14 28 5 5 5 9 9 10 1 1 1 8 8 16 2 2 2 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 11 12 12 26 27 27 28 29 29 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 99.6814 100.031 112.2922 114.2136 110.4926 122.6798 118.5634 118.7568 122.764 118.5027 118.7047 113.3883 112.0935 105.949 109.2012 107.8953 108.0527 114.262 104.5479 107.0762 111.4277 111.0548 108.069 110.9416 108.8527 107.1139 111.6596 109.8277 108.3024 109.0921 113.5737 109.9781 107.5467 108.196 108.2981 110.8385 113.2531 108.9166 108.3799 107.6269 107.629 122.4816 113.4771 124.0361 123.2391 113.2452 123.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 26 26 27 27 28 28 29 29 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 16 17 3 6 8 18 19 4 7 9 10 15 9 10 15 20 21 22 20 21 22 23 24 25 23 24 25 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 -77.2215 160.7081 46.1931 -6.9135 173.8795 -152.3128 84.4386 -32.4555 -1.6949 178.701 -71.7243 164.0616 46.4261 55.0903 -69.1237 173.2408 -170.8164 69.2425 -52.2985 60.3958 -59.5453 178.9138 53.6599 -68.3977 171.8861 -178.5992 59.3432 -60.373 -2.2531 178.5541 177.7953 -1.3975 -1.9379 178.4593 -179.964 0.4332 161.9608 -79.8184 40.7195 -72.268 45.9528 166.4907 44.9439 163.1647 -76.2974 -57.1978 64.4204 -175.4224 176.2878 -62.094 58.0633 59.1754 -179.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0304235799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4438,-2.5558,.4443;.4091,2.4108,.0571;-.7827,-2.9159,-1.8828;2.2975,2.399,1.9228;-1.9459,.6688,-.3954;1.1256,-4.0817,-1.5568;2.1814,4.2374,.6134;-.7253,-.0606,-.0903;-.9611,-1.4245,.5834;.2204,.7596,.7802;-2.6945,.0727,-1.4828;-2.799,.911,.751;.1742,-3.2188,-1.1931;1.7865,3.0212,1.006;-.2269,-.2333,-1.0482;-1.1265,-1.3107,1.6566;-1.8415,-1.9268,.1829;-.149,.8466,1.8023;1.1929,.2693,.8161;-3.5096,.7389,-1.769;-3.1432,-.9016,-1.2469;-2.0532,-.0539,-2.3555;-2.246,1.3844,1.562;-3.2765,.0066,1.1521;-3.5984,1.5974,.4685;1.9038,-4.3196,-.9636;1.0657,-4.5348,-2.4555;1.7579,4.7273,-.1578;2.9446,4.6887,1.0938; 0.000000 4.981788 0.000000 2.655049 5.792852 0.000000 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AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0376;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; 0.000000 4.967379 0.000000 2.679312 5.666982 0.000000 5.156997 2.686223 6.782247 0.000000 4.155230 3.127636 4.044208 5.279909 0.000000 2.652254 6.499043 2.272285 6.757436 5.777198 0.000000 6.806207 2.646091 7.784426 2.270623 5.773472 8.056906 0.000000 2.844173 2.778429 3.321302 4.341089 1.475413 4.622470 5.264390 0.000000 1.833273 4.164801 2.889373 5.122354 2.527114 4.034407 6.481061 1.547974 0.000000 3.357598 1.836414 4.576199 2.908096 2.492750 5.361407 4.042895 1.529514 2.508588 0.000000 4.593152 4.317762 3.585758 6.542268 1.465066 5.674192 6.911971 2.441959 3.106074 3.786036 0.000000 4.786596 3.872893 5.078333 5.791285 1.466299 6.782502 6.423641 2.470114 2.979148 3.078900 2.408439 0.000000 1.812067 5.623144 1.227347 6.239665 4.509618 1.344984 7.508864 3.429689 2.786002 4.372251 4.412278 5.470386 0.000000 5.544258 1.807332 6.736138 1.229870 4.807179 7.017801 1.346835 4.121757 5.223590 2.791968 6.027912 5.425526 6.398021 0.000000 2.892757 2.927001 2.759588 4.513284 2.062973 4.029434 5.236715 1.092375 2.151443 2.137342 2.532391 3.366182 2.945770 4.209601 0.000000 2.357482 4.435652 3.915845 5.127408 2.965307 4.863060 6.661386 2.195978 1.091560 2.660728 3.774919 2.900217 3.699782 5.357647 3.056880 0.000000 2.391113 4.958376 2.525460 6.169528 2.674800 4.101107 7.394907 2.188948 1.088425 3.454689 2.744497 3.068657 2.782105 6.184131 2.605039 1.764417 0.000000 3.813827 2.419543 5.307060 3.153285 2.807706 6.121314 4.428563 2.181336 2.781231 1.090010 4.219258 2.836900 5.086441 3.184775 3.059988 2.491047 3.709996 0.000000 2.913545 2.394723 4.538684 2.424004 3.424976 4.843183 4.006437 2.157463 2.720327 1.088804 4.570201 4.067597 4.058510 2.689557 2.457495 2.898368 3.767001 1.766071 0.000000 5.670856 4.806418 4.588585 7.229864 2.094814 6.725788 7.353854 3.374719 4.110215 4.551936 1.092884 2.647243 5.480503 6.593167 3.509486 4.650950 3.717786 4.878036 5.440478 0.000000 4.353351 5.154734 3.231930 7.142205 2.156072 5.410213 7.767306 2.825210 2.904316 4.287032 1.100949 2.711064 4.118176 6.778568 2.997159 3.542106 2.189066 4.624276 4.963298 1.769739 0.000000 4.572577 4.307945 3.139821 6.511338 2.105075 5.182350 6.752602 2.636740 3.430475 3.971850 1.091762 3.359548 4.045201 5.950170 2.249162 4.302017 3.138017 4.642083 4.603633 1.769609 1.777296 0.000000 4.919012 3.509377 5.700334 5.140656 2.116151 7.146875 5.866251 2.696904 3.240494 2.723592 3.365140 1.090882 5.891879 4.851109 3.704865 2.898738 3.631586 2.153549 3.709398 3.641372 3.724291 4.199586 0.000000 4.566129 4.765652 4.906706 6.420438 2.153235 6.619917 7.310637 2.848108 2.757357 3.638690 2.705049 1.100846 5.289421 6.217227 3.762646 2.523395 2.600638 3.327807 4.476294 3.041534 2.541731 3.714291 1.777415 0.000000 5.827966 4.408662 5.830352 6.555713 2.093414 7.684167 6.894589 3.393538 4.014022 3.980744 2.644599 1.092541 6.363555 6.044958 4.150632 3.972235 3.962645 3.743988 5.023680 2.411056 3.044923 3.637049 1.762238 1.770311 0.000000 2.735835 6.723038 3.182274 6.573384 6.335139 1.009753 8.044869 5.048505 4.402332 5.539993 6.417108 7.269936 2.072482 6.994897 4.545236 5.084594 4.644208 6.244967 4.851446 7.492430 6.182893 5.981479 7.503648 7.108437 8.234683 0.000000 3.606340 7.138309 2.518848 7.549473 6.326678 1.011206 8.677065 5.299518 4.817120 6.144158 6.023246 7.411965 2.032754 7.719657 4.586414 5.714152 4.740327 6.961074 5.687121 7.017906 5.749308 5.408605 7.869697 7.261389 8.241272 1.739137 0.000000 7.297032 2.730351 7.969267 3.183019 5.747263 8.441149 1.009991 5.457687 6.813936 4.411565 6.783557 6.446315 7.839894 2.075180 5.367012 7.068450 7.639453 4.845424 4.561955 7.100566 7.726196 6.585712 5.978772 7.414361 6.776933 8.533657 8.987317 0.000000 7.393748 3.600434 8.530080 2.512136 6.720343 8.588771 1.011087 6.116329 7.235867 4.825493 7.876003 7.335441 8.151909 2.033699 6.081054 7.369705 8.194887 5.152746 4.631091 8.348964 8.701085 7.701061 6.720534 8.186476 7.838794 8.475038 9.220418 1.738770 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.042,-1.2145,1.0664;2.4055,.3303,-.5174;-3.2035,-.2021,-1.1256;3.0646,-1.8954,.8346;-.0799,2.2083,-.2377;-3.4681,-2.4363,-.8065;4.5022,-1.2584,-.8035;-.2698,.7805,.0822;-1.4474,.5196,1.0524;1,.1443,.6498;-1.1363,2.7277,-1.1098;.0869,3.0707,.9364;-2.9993,-1.2208,-.4722;3.3849,-1.1195,-.0643;-.5004,.2887,-.8655;-1.1637,.7205,2.0871;-2.3017,1.1484,.8085;1.277,.5845,1.6077;.8444,-.9233,.7964;-.8619,3.731,-1.4452;-2.1183,2.7994,-.6172;-1.2402,2.0905,-1.9902;.8891,2.7026,1.5774;-.8277,3.1614,1.5423;.3636,4.0735,.6028;-3.2697,-3.2651,-.265;-4.042,-2.5221,-1.6347;4.7429,-.6271,-1.5543;5.1096,-2.0448,-.6168; 0.6467935 0.3070384 0.2416287 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 427 427 427 427 427 MxSgAt= 29 MxSgA2= 29. 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= 414 RedAO= T EigKep= 5.21D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 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= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 -1.60702751e-01 -3.24666711e-01 -4.82663567e-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 16 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005592604 -0.001735224 0.010281142 -0.005596357 0.003242798 -0.007378611 -0.012497498 0.004018508 -0.009331944 0.007916239 -0.008577027 0.013110482 -0.001929413 0.003408036 -0.001916692 0.007619130 -0.007516185 -0.004942310 0.004938663 0.010113101 -0.001642096 0.006149690 -0.002449890 -0.001175947 -0.006545396 -0.000264083 0.002812376 0.002196915 -0.004253187 0.004297416 -0.004298461 -0.001064922 -0.008435587 -0.005328881 0.004021827 0.007407966 0.004171795 -0.000327012 0.005137273 -0.004695345 0.001622353 -0.006298397 -0.000535080 -0.000722005 -0.000347349 0.000565059 0.000345011 0.000280932 0.001275506 -0.000134457 -0.001573088 -0.000354007 0.001038390 0.000020341 0.000663664 0.001422427 0.000000996 -0.001347655 0.001292907 -0.000052070 -0.000273084 -0.001929987 0.001601681 0.001196434 -0.000653517 -0.000863303 0.001037295 0.000280343 0.000607456 -0.000126592 -0.002495470 0.000030578 -0.001143436 0.000887771 -0.000991685 0.001999701 -0.000102948 0.002018673 -0.001337809 -0.000484285 -0.002665301 -0.001251318 0.000827088 -0.001969341 0.001937637 0.000189636 0.001976410 0.013110482 0.004275842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1387.18220803051 -1387.18246854688 -0.000260516366 -1387.18247132520 -0.000002778318 -1387.18247222855 -0.000000903353 -1387.18247237148 -0.000000142929 -1387.18247238542 -0.000000013937 -1387.18247238801 -0.000000002594 -1387.18247238820 -0.000000000186 -1387.18247238822 -0.000000000019 -1387.18247238809 0.000000000125 -1387.18247239 10 1.383531833651e+03 -5.613341898302e+03 1.673310660330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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) PT18833.300S 2024-08-23T01:15:32.000 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.136449 0.031213 -0.414600 -0.454785 0.097215 -0.384289 -0.431791 -0.066037 -0.263331 -0.628434 -0.333613 -0.456001 -0.152158 0.022381 0.190181 0.215966 0.217194 0.227359 0.213607 0.157173 0.138617 0.160604 0.169330 0.148667 0.160054 0.314573 0.333081 0.310952 0.340423 -0.00000 -88.86136 -88.85833 -19.11702 -19.11534 -14.34585 -14.34408 -14.30941 -10.31323 -10.31130 -10.21094 -10.20074 -10.19822 -10.17837 -10.17772 -7.94802 -7.94485 -5.91173 -5.90855 -5.90776 -5.90460 -5.90237 -5.89923 -1.06539 -1.06272 -0.92556 -0.92536 -0.92326 -0.81697 -0.79041 -0.73053 -0.70099 -0.66960 -0.64547 -0.60124 -0.59403 -0.56418 -0.54464 -0.54315 -0.49420 -0.48987 -0.48312 -0.46851 -0.45749 -0.44639 -0.44243 -0.43770 -0.43159 -0.41775 -0.40578 -0.38985 -0.37935 -0.36630 -0.36203 -0.35146 -0.34334 -0.34006 -0.29643 -0.29538 -0.28528 -0.28514 -0.26155 -0.25242 -0.21765 -0.00351 -0.00270 0.00107 0.00323 0.00513 0.01758 0.02131 0.02408 0.03851 0.03885 0.04283 0.04534 0.04977 0.05898 0.06591 0.06883 0.07174 0.07415 0.07708 0.08247 0.08472 0.08780 0.09200 0.09964 0.10251 0.10890 0.11207 0.11772 0.12250 0.12726 0.13134 0.13323 0.13685 0.14670 0.15159 0.15415 0.15594 0.16369 0.16681 0.17031 0.17734 0.17788 0.18668 0.18935 0.19212 0.19709 0.20083 0.20395 0.20546 0.20904 0.21566 0.21696 0.22478 0.23000 0.23456 0.24177 0.24567 0.25113 0.25222 0.25897 0.26435 0.27009 0.27470 0.28097 0.28259 0.28515 0.29234 0.29630 0.29842 0.30019 0.30151 0.30450 0.31628 0.31693 0.31757 0.32360 0.32582 0.33075 0.34333 0.35122 0.35495 0.36509 0.36806 0.37387 0.38720 0.39701 0.40851 0.41227 0.42593 0.42796 0.44418 0.44696 0.45696 0.47675 0.48158 0.49438 0.51293 0.52096 0.53388 0.54969 0.55041 0.56624 0.57245 0.58034 0.58225 0.59384 0.60316 0.61258 0.62309 0.63997 0.65890 0.66754 0.67794 0.68310 0.68816 0.69331 0.70325 0.70745 0.71818 0.72704 0.73619 0.74236 0.74595 0.74838 0.76301 0.77258 0.77533 0.78509 0.79695 0.80197 0.80380 0.82473 0.83219 0.83288 0.83872 0.84726 0.85464 0.86486 0.87152 0.88586 0.89682 0.90719 0.91310 0.92932 0.93696 0.96322 0.97278 0.99176 0.99552 0.99883 1.01440 1.02461 1.06580 1.08128 1.09478 1.10535 1.11365 1.12669 1.12929 1.16584 1.16826 1.16858 1.18525 1.20703 1.21129 1.22060 1.22933 1.23466 1.24899 1.25720 1.26759 1.28367 1.33029 1.35737 1.38323 1.39284 1.40150 1.41221 1.46757 1.48387 1.49602 1.51880 1.53470 1.54020 1.55364 1.55765 1.56286 1.58612 1.58768 1.61646 1.62634 1.63618 1.63709 1.64456 1.64853 1.66453 1.67690 1.68950 1.69743 1.69922 1.71477 1.71870 1.72189 1.72592 1.72744 1.73690 1.74624 1.75044 1.77053 1.78209 1.78780 1.79779 1.81947 1.84534 1.85885 1.86365 1.86917 1.87622 1.90687 1.93318 1.95894 1.98507 2.00087 2.01445 2.02232 2.04895 2.07500 2.08442 2.09693 2.12274 2.12705 2.15788 2.17070 2.17987 2.20443 2.22881 2.25386 2.26252 2.27151 2.31020 2.33100 2.34060 2.34412 2.36924 2.42558 2.42651 2.43587 2.44049 2.47448 2.49140 2.51991 2.53828 2.54289 2.55362 2.56638 2.57419 2.57965 2.59921 2.60420 2.65061 2.65153 2.66614 2.69030 2.70293 2.72181 2.72344 2.73267 2.74855 2.77457 2.78219 2.81228 2.83912 2.84410 2.85228 2.85483 2.87536 2.89015 2.89786 2.90218 2.91916 2.93826 2.96931 3.01021 3.02023 3.03459 3.04067 3.08600 3.10084 3.10464 3.11331 3.14177 3.15322 3.23975 3.26519 3.32476 3.33025 3.36956 3.39704 3.40909 3.55269 3.57199 3.58093 3.60006 3.70991 3.75822 3.77180 3.79031 3.81198 3.82752 3.84180 3.85046 3.85279 3.89721 3.90791 4.06156 4.15326 4.28806 4.73839 4.74000 4.83582 4.84109 4.86463 4.88695 5.03594 5.04847 5.17214 5.20120 5.71503 5.73228 7.95446 7.97161 17.33666 17.34468 17.46331 17.48728 17.50981 17.51825 23.79395 23.79567 23.83369 23.86471 23.88807 23.96111 23.97017 35.53456 35.60572 35.61261 49.96102 49.96563 189.12682 189.14771 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.162740 0.007677 -0.405318 -0.453517 0.070497 -0.365874 -0.424342 0.008231 -0.230318 -0.670148 -0.323255 -0.447025 -0.211378 -0.007823 0.184998 0.218000 0.219448 0.229197 0.198987 0.158194 0.139911 0.161397 0.168084 0.149586 0.160849 0.315704 0.332237 0.314652 0.338608 -0.00000 1.01336108e-01 -4.42429216e-01 -4.18385231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2576 -1.1245 -1.0634 1.5690 -81.2818 -88.7031 -99.8923 12.1411 -12.1912 13.7080 8.6772 1.2560 -9.9332 12.1411 -12.1912 13.7080 126.4098 -32.0003 -7.4797 -63.0175 -89.9456 -71.5760 6.8107 0.2515 -22.0102 1.5942 -2879.7111 -1556.5745 -555.8787 -2.2718 -236.5541 168.2218 56.8649 1.5646 33.0061 -695.3873 -670.6933 -382.5847 175.5621 22.5872 33.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1387.1824724 4.242E-9 7.142E-6 -0.5708373,12.7083012,-12.1374639,-2.5197018,-12.4086639,-1.0587826 C01 [X(C7H15N3O2S2)] 0.5012309 0.0545178 -0.356166 0.000004166 0.000000863 -0.000000325 -0.000008354 -0.000003247 -0.000001690 -0.000005155 0.000002145 -0.000004140 0.000010408 0.000002458 -0.000008978 -0.000007532 0.000008946 0.000003110 -0.000003781 -0.000007002 -0.000011658 -0.000002107 0.000008506 -0.000008866 0.000007098 -0.000015126 0.000006431 0.000007361 0.000000907 0.000000038 0.000007353 0.000008856 -0.000003573 -0.000012358 -0.000007161 0.000003968 0.000002243 -0.000001631 0.000017587 -0.000002293 0.000006733 -0.000007988 -0.000001627 -0.000005377 -0.000005777 -0.000003203 0.000003427 0.000000664 0.000009340 -0.000002037 0.000002247 0.000004515 -0.000002923 0.000004904 0.000008031 -0.000004977 0.000001368 0.000004334 0.000000286 -0.000007021 -0.000008121 -0.000002346 0.000015639 -0.000004080 -0.000000773 0.000009992 -0.000008817 0.000000665 0.000007981 0.000004088 -0.000003183 0.000008674 0.000005331 -0.000004814 0.000012993 0.000000637 -0.000005140 0.000015190 0.000003910 0.000009027 -0.000015333 -0.000004858 0.000005297 -0.000012115 -0.000005293 0.000003493 -0.000009629 -0.000001234 0.000004126 -0.000013694 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0377;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; Gaussian 16 GINC-CABRERA ALCAMI Optimization Cartap-hydrochloride CONF114 water EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0376;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; Optimization Cartap-hydrochloride CONF114 water 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1.8333 1.8121 1.8364 1.8073 1.2273 1.2299 1.4754 1.4651 1.4663 1.345 1.0098 1.0112 1.3468 1.01 1.0111 1.548 1.5295 1.0924 1.0916 1.0884 1.09 1.0888 1.0929 1.1009 1.0918 1.0909 1.1008 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 10 8 8 11 13 13 26 14 14 28 5 5 5 9 9 10 1 1 1 8 8 16 2 2 2 8 8 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 11 12 12 26 27 27 28 29 29 9 10 15 10 15 15 8 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 7 7 99.6814 100.031 112.2922 114.2136 110.4926 122.6798 118.5634 118.7568 122.764 118.5027 118.7047 113.3883 112.0935 105.949 109.2012 107.8953 108.0527 114.262 104.5479 107.0762 111.4277 111.0548 108.069 110.9416 108.8527 107.1139 111.6596 109.8277 108.3024 109.0921 113.5737 109.9781 107.5467 108.196 108.2981 110.8385 113.2531 108.9166 108.3799 107.6269 107.629 122.4816 113.4771 124.0361 123.2391 113.2452 123.5144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 9 9 14 14 14 10 10 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 26 26 27 27 28 28 29 29 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 16 17 3 6 8 18 19 4 7 9 10 15 9 10 15 20 21 22 20 21 22 23 24 25 23 24 25 1 3 1 3 2 4 2 4 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 -77.2215 160.7081 46.1931 -6.9135 173.8795 -152.3128 84.4386 -32.4555 -1.6949 178.701 -71.7243 164.0616 46.4261 55.0903 -69.1237 173.2408 -170.8164 69.2425 -52.2985 60.3958 -59.5453 178.9138 53.6599 -68.3977 171.8861 -178.5992 59.3432 -60.373 -2.2531 178.5541 177.7953 -1.3975 -1.9379 178.4593 -179.964 0.4332 161.9608 -79.8184 40.7195 -72.268 45.9528 166.4907 44.9439 163.1647 -76.2974 -57.1978 64.4204 -175.4224 176.2878 -62.094 58.0633 59.1754 -179.2064 -59.0491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00143 0.00165 0.00237 0.00316 0.00473 0.00502 0.00580 0.00707 0.01016 0.01129 0.01740 0.01809 0.02336 0.04148 0.04284 0.04675 0.04892 0.05049 0.05439 0.05594 0.06109 0.06145 0.06182 0.06229 0.06948 0.07021 0.08887 0.09141 0.10402 0.10416 0.11617 0.11726 0.12350 0.12456 0.12581 0.13051 0.14221 0.14325 0.16007 0.16226 0.16695 0.17152 0.17586 0.17917 0.18517 0.19114 0.19673 0.19979 0.21082 0.22145 0.22670 0.23007 0.26580 0.27124 0.28149 0.29657 0.30863 0.31187 0.32820 0.33177 0.33392 0.33684 0.33777 0.33786 0.33976 0.34485 0.34608 0.35214 0.35725 0.37366 0.40621 0.42487 0.44956 0.45525 0.46732 0.46918 0.46928 0.47324 0.73154 0.74400 Angle between quadratic step and forces= 80.48 degrees. 1 2 3 0.00436586 0.00001041 0.00000000 0.00000675 0.00000118 0.00000118 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 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 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 3.46438 3.42431 3.47032 3.41536 2.31935 2.32412 2.78813 2.76857 2.77090 2.54165 1.90816 1.91090 2.54515 1.90861 1.91068 2.92525 2.89036 2.06429 2.06275 2.05683 2.05982 2.05754 2.06525 2.08049 2.06313 2.06147 2.08030 2.06460 1.73977 1.74587 1.95987 1.99340 1.92846 2.14117 2.06932 2.07270 2.14264 2.06826 2.07179 1.97900 1.95640 1.84916 1.90592 1.88313 1.88587 1.99425 1.82471 1.86883 1.94478 1.93827 1.88616 1.93630 1.89984 1.86949 1.94883 1.91685 1.89023 1.90402 1.98223 1.91948 1.87704 1.88838 1.89016 1.93450 1.97664 1.90095 1.89159 1.87844 1.87848 2.13771 1.98055 2.16484 2.15093 1.97650 2.15573 -1.34777 2.80489 0.80622 -0.12066 3.03477 -2.65836 1.47373 -0.56646 -0.02958 3.11892 -1.25183 2.86341 0.81029 0.96151 -1.20644 3.02362 -2.98131 1.20851 -0.91278 1.05411 -1.03926 3.12263 0.93654 -1.19377 2.99998 -3.11714 1.03573 -1.05371 -0.03932 3.11636 3.10311 -0.02439 -0.03382 3.11470 -3.14096 0.00756 2.82675 -1.39309 0.71069 -1.26131 0.80203 2.90581 0.78442 2.84776 -1.33164 -0.99829 1.12435 -3.06170 3.07680 -1.08374 1.01340 1.03281 -3.12774 -1.03060 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00005 -0.00013 -0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00007 0.00000 0.00001 0.00002 0.00005 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00041 0.00008 0.00004 0.00012 -0.00005 0.00002 0.00003 -0.00006 -0.00008 -0.00007 0.00006 0.00010 -0.00007 -0.00012 0.00004 -0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00020 0.00009 0.00027 0.00002 -0.00019 0.00002 -0.00002 0.00007 -0.00003 -0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00012 0.00014 -0.00002 0.00027 0.00025 0.00028 -0.00071 -0.00040 -0.00635 -0.00631 -0.00653 -0.00138 -0.00066 0.00138 0.00142 0.00141 0.00165 0.00170 0.00169 0.00053 0.00050 0.00051 0.00031 0.00028 0.00029 0.00114 0.00105 0.00107 0.00140 0.00131 0.00132 -0.00238 -0.00206 0.00122 0.00154 -0.00489 -0.00418 0.00243 0.00315 0.00014 0.00016 0.00015 0.00021 0.00024 0.00022 0.00016 0.00019 0.00017 0.00233 0.00232 0.00224 0.00228 0.00227 0.00219 0.00230 0.00230 0.00221 -0.00003 0.00003 -0.00005 -0.00013 -0.00000 0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00007 0.00000 0.00001 0.00002 0.00005 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00041 0.00008 0.00004 0.00012 -0.00006 0.00002 0.00003 -0.00007 -0.00009 -0.00008 0.00006 0.00010 -0.00007 -0.00012 0.00004 -0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00020 0.00009 0.00027 0.00002 -0.00019 0.00002 -0.00002 0.00007 -0.00003 -0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00004 -0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00012 0.00014 -0.00002 0.00027 0.00025 0.00028 -0.00071 -0.00040 -0.00635 -0.00631 -0.00653 -0.00138 -0.00066 0.00138 0.00142 0.00141 0.00165 0.00170 0.00169 0.00053 0.00050 0.00051 0.00031 0.00028 0.00029 0.00114 0.00105 0.00107 0.00140 0.00131 0.00132 -0.00238 -0.00206 0.00122 0.00154 -0.00489 -0.00418 0.00243 0.00315 0.00014 0.00016 0.00015 0.00021 0.00024 0.00022 0.00016 0.00019 0.00017 0.00233 0.00232 0.00224 0.00228 0.00227 0.00219 0.00230 0.00230 0.00221 3.46436 3.42434 3.47027 3.41524 2.31935 2.32414 2.78812 2.76859 2.77087 2.54166 1.90816 1.91090 2.54522 1.90861 1.91068 2.92527 2.89041 2.06431 2.06275 2.05681 2.05982 2.05753 2.06525 2.08048 2.06313 2.06147 2.08030 2.06460 1.73976 1.74546 1.95995 1.99344 1.92858 2.14111 2.06934 2.07272 2.14257 2.06817 2.07171 1.97906 1.95650 1.84909 1.90580 1.88316 1.88587 1.99429 1.82471 1.86880 1.94477 1.93828 1.88615 1.93610 1.89993 1.86976 1.94885 1.91666 1.89026 1.90399 1.98230 1.91945 1.87704 1.88839 1.89014 1.93452 1.97667 1.90090 1.89163 1.87839 1.87848 2.13771 1.98052 2.16486 2.15081 1.97664 2.15571 -1.34750 2.80514 0.80650 -0.12138 3.03437 -2.66471 1.46742 -0.57298 -0.03096 3.11826 -1.25045 2.86483 0.81170 0.96316 -1.20474 3.02531 -2.98078 1.20901 -0.91227 1.05441 -1.03898 3.12292 0.93769 -1.19271 3.00104 -3.11575 1.03704 -1.05239 -0.04171 3.11430 3.10433 -0.02285 -0.03872 3.11053 -3.13853 0.01071 2.82689 -1.39293 0.71084 -1.26110 0.80226 2.90603 0.78458 2.84795 -1.33147 -0.99596 1.12667 -3.05946 3.07908 -1.08148 1.01558 1.03511 -3.12545 -1.02839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.012899 0.004367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.866418e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 414 A 414 652 428 63 63 1169.3381488361 29 29 29 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 -0.0303867285 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.967379 0.000000 2.679312 5.666982 0.000000 5.156997 2.686223 6.782247 0.000000 4.155230 3.127636 4.044208 5.279909 0.000000 2.652254 6.499043 2.272285 6.757436 5.777198 0.000000 6.806207 2.646091 7.784426 2.270623 5.773472 8.056906 0.000000 2.844173 2.778429 3.321302 4.341089 1.475413 4.622470 5.264390 0.000000 1.833273 4.164801 2.889373 5.122354 2.527114 4.034407 6.481061 1.547974 0.000000 3.357598 1.836414 4.576199 2.908096 2.492750 5.361407 4.042895 1.529514 2.508588 0.000000 4.593152 4.317762 3.585758 6.542268 1.465066 5.674192 6.911971 2.441959 3.106074 3.786036 0.000000 4.786596 3.872893 5.078333 5.791285 1.466299 6.782502 6.423641 2.470114 2.979148 3.078900 2.408439 0.000000 1.812067 5.623144 1.227347 6.239665 4.509618 1.344984 7.508864 3.429689 2.786002 4.372251 4.412278 5.470386 0.000000 5.544258 1.807332 6.736138 1.229870 4.807179 7.017801 1.346835 4.121757 5.223590 2.791968 6.027912 5.425526 6.398021 0.000000 2.892757 2.927001 2.759588 4.513284 2.062973 4.029434 5.236715 1.092375 2.151443 2.137342 2.532391 3.366182 2.945770 4.209601 0.000000 2.357482 4.435652 3.915845 5.127408 2.965307 4.863060 6.661386 2.195978 1.091560 2.660728 3.774919 2.900217 3.699782 5.357647 3.056880 0.000000 2.391113 4.958376 2.525460 6.169528 2.674800 4.101107 7.394907 2.188948 1.088425 3.454689 2.744497 3.068657 2.782105 6.184131 2.605039 1.764417 0.000000 3.813827 2.419543 5.307060 3.153285 2.807706 6.121314 4.428563 2.181336 2.781231 1.090010 4.219258 2.836900 5.086441 3.184775 3.059988 2.491047 3.709996 0.000000 2.913545 2.394723 4.538684 2.424004 3.424976 4.843183 4.006437 2.157463 2.720327 1.088804 4.570201 4.067597 4.058510 2.689557 2.457495 2.898368 3.767001 1.766071 0.000000 5.670856 4.806418 4.588585 7.229864 2.094814 6.725788 7.353854 3.374719 4.110215 4.551936 1.092884 2.647243 5.480503 6.593167 3.509486 4.650950 3.717786 4.878036 5.440478 0.000000 4.353351 5.154734 3.231930 7.142205 2.156072 5.410213 7.767306 2.825210 2.904316 4.287032 1.100949 2.711064 4.118176 6.778568 2.997159 3.542106 2.189066 4.624276 4.963298 1.769739 0.000000 4.572577 4.307945 3.139821 6.511338 2.105075 5.182350 6.752602 2.636740 3.430475 3.971850 1.091762 3.359548 4.045201 5.950170 2.249162 4.302017 3.138017 4.642083 4.603633 1.769609 1.777296 0.000000 4.919012 3.509377 5.700334 5.140656 2.116151 7.146875 5.866251 2.696904 3.240494 2.723592 3.365140 1.090882 5.891879 4.851109 3.704865 2.898738 3.631586 2.153549 3.709398 3.641372 3.724291 4.199586 0.000000 4.566129 4.765652 4.906706 6.420438 2.153235 6.619917 7.310637 2.848108 2.757357 3.638690 2.705049 1.100846 5.289421 6.217227 3.762646 2.523395 2.600638 3.327807 4.476294 3.041534 2.541731 3.714291 1.777415 0.000000 5.827966 4.408662 5.830352 6.555713 2.093414 7.684167 6.894589 3.393538 4.014022 3.980744 2.644599 1.092541 6.363555 6.044958 4.150632 3.972235 3.962645 3.743988 5.023680 2.411056 3.044923 3.637049 1.762238 1.770311 0.000000 2.735835 6.723038 3.182274 6.573384 6.335139 1.009753 8.044869 5.048505 4.402332 5.539993 6.417108 7.269936 2.072482 6.994897 4.545236 5.084594 4.644208 6.244967 4.851446 7.492430 6.182893 5.981479 7.503648 7.108437 8.234683 0.000000 3.606340 7.138309 2.518848 7.549473 6.326678 1.011206 8.677065 5.299518 4.817120 6.144158 6.023246 7.411965 2.032754 7.719657 4.586414 5.714152 4.740327 6.961074 5.687121 7.017906 5.749308 5.408605 7.869697 7.261389 8.241272 1.739137 0.000000 7.297032 2.730351 7.969267 3.183019 5.747263 8.441149 1.009991 5.457687 6.813936 4.411565 6.783557 6.446315 7.839894 2.075180 5.367012 7.068450 7.639453 4.845424 4.561955 7.100566 7.726196 6.585712 5.978772 7.414361 6.776933 8.533657 8.987317 0.000000 7.393748 3.600434 8.530080 2.512136 6.720343 8.588771 1.011087 6.116329 7.235867 4.825493 7.876003 7.335441 8.151909 2.033699 6.081054 7.369705 8.194887 5.152746 4.631091 8.348964 8.701085 7.701061 6.720534 8.186476 7.838794 8.475038 9.220418 1.738770 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.042,-1.2145,1.0664;2.4055,.3303,-.5174;-3.2035,-.2021,-1.1256;3.0646,-1.8954,.8346;-.0799,2.2083,-.2377;-3.4681,-2.4363,-.8065;4.5022,-1.2584,-.8035;-.2698,.7805,.0822;-1.4474,.5196,1.0524;1,.1443,.6498;-1.1363,2.7277,-1.1098;.0869,3.0707,.9364;-2.9993,-1.2208,-.4722;3.3849,-1.1195,-.0643;-.5004,.2887,-.8655;-1.1637,.7205,2.0871;-2.3017,1.1484,.8085;1.277,.5845,1.6077;.8444,-.9233,.7964;-.8619,3.731,-1.4452;-2.1183,2.7994,-.6172;-1.2402,2.0905,-1.9902;.8891,2.7026,1.5774;-.8277,3.1614,1.5423;.3636,4.0735,.6028;-3.2697,-3.2651,-.265;-4.042,-2.5221,-1.6347;4.7429,-.6271,-1.5543;5.1096,-2.0448,-.6168; 0.6467935 0.3070384 0.2416287 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= 414 RedAO= T EigKep= 5.21D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 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= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18247238820 -1387.18247239 1 1.383531832024e+03 -5.613341891367e+03 1.673310655022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8958 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3729369929. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 85905 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.46D-14 1.11D-09 XBig12= 1.42D+02 3.37D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.46D-14 1.11D-09 XBig12= 3.03D+01 7.43D-01. 87 vectors produced by pass 2 Test12= 2.46D-14 1.11D-09 XBig12= 4.20D-01 5.79D-02. 87 vectors produced by pass 3 Test12= 2.46D-14 1.11D-09 XBig12= 1.65D-03 3.54D-03. 87 vectors produced by pass 4 Test12= 2.46D-14 1.11D-09 XBig12= 3.66D-06 2.04D-04. 77 vectors produced by pass 5 Test12= 2.46D-14 1.11D-09 XBig12= 5.71D-09 5.21D-06. 30 vectors produced by pass 6 Test12= 2.46D-14 1.11D-09 XBig12= 8.25D-12 3.82D-07. 3 vectors produced by pass 7 Test12= 2.46D-14 1.11D-09 XBig12= 1.03D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 545 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.995 -5.414 233.163 2.724 -8.445 205.722 223.719 -4.398 244.971 2.625 -17.703 222.755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8308.299S 2024-08-23T01:33:01.000 -88.86136 -88.85833 -19.11702 -19.11534 -14.34585 -14.34408 -14.30941 -10.31323 -10.31130 -10.21094 -10.20074 -10.19822 -10.17837 -10.17772 -7.94802 -7.94485 -5.91173 -5.90855 -5.90776 -5.90460 -5.90237 -5.89923 -1.06539 -1.06272 -0.92556 -0.92536 -0.92326 -0.81697 -0.79041 -0.73053 -0.70099 -0.66960 -0.64547 -0.60124 -0.59403 -0.56418 -0.54464 -0.54315 -0.49420 -0.48987 -0.48312 -0.46851 -0.45749 -0.44639 -0.44243 -0.43770 -0.43159 -0.41775 -0.40578 -0.38985 -0.37935 -0.36630 -0.36203 -0.35146 -0.34334 -0.34006 -0.29643 -0.29538 -0.28528 -0.28514 -0.26155 -0.25242 -0.21765 -0.00351 -0.00270 0.00107 0.00323 0.00513 0.01758 0.02131 0.02408 0.03851 0.03885 0.04283 0.04534 0.04977 0.05898 0.06591 0.06883 0.07174 0.07415 0.07708 0.08247 0.08472 0.08780 0.09200 0.09964 0.10251 0.10890 0.11207 0.11772 0.12250 0.12726 0.13134 0.13323 0.13685 0.14670 0.15159 0.15415 0.15594 0.16369 0.16681 0.17031 0.17734 0.17788 0.18668 0.18935 0.19212 0.19709 0.20083 0.20395 0.20546 0.20904 0.21566 0.21696 0.22478 0.23000 0.23456 0.24177 0.24567 0.25113 0.25222 0.25897 0.26435 0.27009 0.27470 0.28097 0.28259 0.28515 0.29234 0.29630 0.29842 0.30019 0.30151 0.30450 0.31628 0.31693 0.31757 0.32360 0.32582 0.33075 0.34333 0.35122 0.35495 0.36509 0.36806 0.37387 0.38720 0.39701 0.40851 0.41227 0.42593 0.42796 0.44418 0.44696 0.45696 0.47675 0.48158 0.49438 0.51293 0.52096 0.53388 0.54969 0.55041 0.56624 0.57245 0.58034 0.58225 0.59384 0.60316 0.61258 0.62309 0.63997 0.65890 0.66754 0.67794 0.68310 0.68816 0.69331 0.70325 0.70745 0.71818 0.72704 0.73619 0.74236 0.74595 0.74838 0.76301 0.77258 0.77533 0.78509 0.79695 0.80197 0.80380 0.82473 0.83219 0.83288 0.83872 0.84726 0.85464 0.86486 0.87152 0.88586 0.89682 0.90719 0.91310 0.92932 0.93696 0.96322 0.97278 0.99176 0.99552 0.99883 1.01440 1.02461 1.06580 1.08128 1.09478 1.10535 1.11365 1.12669 1.12929 1.16584 1.16826 1.16858 1.18525 1.20703 1.21129 1.22060 1.22933 1.23466 1.24899 1.25720 1.26759 1.28367 1.33029 1.35737 1.38323 1.39284 1.40150 1.41221 1.46757 1.48387 1.49602 1.51880 1.53470 1.54020 1.55364 1.55765 1.56286 1.58612 1.58768 1.61646 1.62634 1.63618 1.63709 1.64456 1.64853 1.66453 1.67690 1.68950 1.69743 1.69922 1.71477 1.71870 1.72189 1.72592 1.72744 1.73690 1.74624 1.75044 1.77053 1.78209 1.78780 1.79779 1.81947 1.84534 1.85885 1.86365 1.86917 1.87622 1.90687 1.93318 1.95894 1.98507 2.00087 2.01445 2.02232 2.04895 2.07500 2.08442 2.09693 2.12274 2.12705 2.15788 2.17070 2.17987 2.20443 2.22881 2.25386 2.26252 2.27151 2.31020 2.33100 2.34060 2.34412 2.36924 2.42558 2.42651 2.43587 2.44049 2.47448 2.49140 2.51991 2.53828 2.54289 2.55362 2.56638 2.57419 2.57965 2.59921 2.60420 2.65061 2.65153 2.66614 2.69030 2.70293 2.72181 2.72344 2.73267 2.74855 2.77457 2.78219 2.81228 2.83912 2.84410 2.85228 2.85483 2.87536 2.89015 2.89786 2.90218 2.91916 2.93826 2.96931 3.01021 3.02023 3.03459 3.04067 3.08600 3.10084 3.10464 3.11331 3.14177 3.15322 3.23975 3.26519 3.32476 3.33025 3.36956 3.39704 3.40909 3.55269 3.57199 3.58093 3.60006 3.70991 3.75822 3.77180 3.79031 3.81198 3.82752 3.84180 3.85046 3.85279 3.89721 3.90791 4.06156 4.15326 4.28806 4.73839 4.74000 4.83582 4.84109 4.86463 4.88695 5.03594 5.04847 5.17214 5.20120 5.71503 5.73228 7.95446 7.97161 17.33666 17.34468 17.46331 17.48728 17.50981 17.51825 23.79395 23.79567 23.83369 23.86471 23.88807 23.96111 23.97017 35.53456 35.60572 35.61261 49.96102 49.96563 189.12682 189.14771 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.162740 0.007677 -0.405318 -0.453516 0.070497 -0.365874 -0.424342 0.008231 -0.230318 -0.670148 -0.323255 -0.447025 -0.211378 -0.007824 0.184998 0.218000 0.219448 0.229197 0.198987 0.158194 0.139911 0.161397 0.168084 0.149586 0.160849 0.315704 0.332237 0.314652 0.338608 -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 S S O O N N N C C C C C C C 0.162740 0.007677 -0.405318 -0.453516 0.070497 0.282066 0.228919 0.193229 0.207130 -0.241964 0.136247 0.031494 -0.211378 -0.007824 0.00000 1.01335884e-01 -4.42428902e-01 -4.18385533e-01 2.26995273e+02 -5.41431771e+00 2.33162517e+02 2.72412079e+00 -8.44523183e+00 2.05722473e+02 -13.9549 -9.7270 -0.0008 0.0014 0.0020 4.6240 13.3828 32.3513 44.2338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5028 32.3106 43.9589 54.9227 60.0290 69.3812 74.7144 142.8307 147.0873 185.1817 190.2839 206.6178 241.1206 250.5329 261.4392 286.9133 324.6600 351.0668 407.8743 412.9845 454.3339 468.8177 480.2241 490.8551 491.6460 503.5494 537.1025 669.1039 675.1228 682.0549 684.6271 730.1803 756.7662 776.0332 842.8810 936.2289 1005.8719 1024.3057 1059.1660 1084.0282 1088.4511 1094.9591 1123.7432 1164.4510 1188.1969 1199.2917 1263.2363 1272.1275 1279.6165 1288.8687 1307.8683 1311.2863 1376.9346 1412.7278 1448.9407 1451.9350 1466.5191 1472.6818 1485.8509 1488.3564 1501.1418 1510.7122 1585.5022 1590.8831 1631.2525 1647.0942 2960.7652 2964.7909 3060.9721 3064.3764 3068.2740 3078.2385 3083.4008 3105.6022 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7 0.275859e+01 0.440687 1.014720 8 0.142251e+01 0.153057 0.352426 9 0.137971e+01 0.139787 0.321872 10 0.108265e+01 0.034488 0.079411 11 0.105169e+01 0.021887 0.050397 12 0.962566e+00 -0.016569 -0.038153 13 0.812789e+00 -0.090022 -0.207283 14 0.778829e+00 -0.108558 -0.249964 15 0.742405e+00 -0.129359 -0.297861 16 0.667636e+00 -0.175461 -0.404013 17 0.577391e+00 -0.238530 -0.549235 18 0.525175e+00 -0.279696 -0.644024 19 0.434455e+00 -0.362056 -0.833664 20 0.427440e+00 -0.369125 -0.849941 21 0.376116e+00 -0.424678 -0.977856 22 0.360144e+00 -0.443524 -1.021251 23 0.348200e+00 -0.458171 -1.054977 24 0.337537e+00 -0.471678 -1.086079 25 0.336761e+00 -0.472678 -1.088381 26 0.325359e+00 -0.487637 -1.122826 27 0.295788e+00 -0.529020 -1.218112 0.713603e+08 7.853456 18.083252 1 0.248747e+02 1.395758 3.213851 2 0.692650e+01 0.840514 1.935355 3 0.523172e+01 0.718644 1.654739 4 0.429508e+01 0.632972 1.457471 5 0.397618e+01 0.599466 1.380322 6 0.351460e+01 0.545876 1.256927 7 0.330354e+01 0.518979 1.194994 8 0.200783e+01 0.302727 0.697054 9 0.196751e+01 0.293918 0.676771 10 0.169253e+01 0.228536 0.526225 11 0.166450e+01 0.221282 0.509522 12 0.158468e+01 0.199942 0.460383 13 0.145427e+01 0.162644 0.374502 14 0.142551e+01 0.153971 0.354532 15 0.139508e+01 0.144598 0.332950 16 0.133411e+01 0.125191 0.288263 17 0.126379e+01 0.101676 0.234118 18 0.122513e+01 0.088181 0.203044 19 0.116238e+01 0.065349 0.150472 20 0.115780e+01 0.063635 0.146524 21 0.112567e+01 0.051411 0.118379 22 0.111620e+01 0.047742 0.109931 23 0.110930e+01 0.045048 0.103727 24 0.110327e+01 0.042681 0.098276 25 0.110283e+01 0.042510 0.097883 26 0.109654e+01 0.040024 0.092159 27 0.108094e+01 0.033801 0.077830 0.100000e+01 0.000000 0.000000 0.143464e+09 8.156743 18.781595 0.396200e+07 6.597915 15.192260 114 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2576 -1.1245 -1.0634 1.5690 -81.2818 -88.7031 -99.8923 12.1411 -12.1912 13.7080 8.6772 1.2560 -9.9332 12.1411 -12.1912 13.7080 126.4098 -32.0003 -7.4797 -63.0175 -89.9456 -71.5760 6.8107 0.2515 -22.0102 1.5942 -2879.7111 -1556.5745 -555.8787 -2.2719 -236.5541 168.2217 56.8649 1.5646 33.0061 -695.3873 -670.6933 -382.5847 175.5621 22.5872 33.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1387.1824724 1.761E-9 7.144E-6 0.2323586 0.250214 -1386.9322584 -1386.9313142 -1386.9992653 -0.5708367,12.7082999,-12.1374632,-2.5197013,-12.4086629,-1.0587816 C01 [X(C7H15N3O2S2)] 0.5012306 0.0545178 -0.3561664 -0.154166 0.0273216 -0.031458 0.0707918 -0.3410924 -0.1778522 0.1457943 -0.3941082 -0.8456352 -0.6563745 -0.3082225 -0.1745773 -0.1720659 -0.2567345 -0.0691897 -0.2160063 -0.1617815 -0.2311182 -1.4747595 0.2605963 -0.7289999 0.3018628 -0.6906135 0.0024607 -0.6648227 -0.1123215 -1.6214507 -1.3760012 0.1488246 -0.6806097 0.2705331 -1.154293 0.6066947 -0.7481843 0.5178622 -1.3473745 -0.9963874 -0.0906887 -0.034025 -0.0397651 -1.0110163 -0.0345921 -0.0703459 0.0179585 -0.6962154 -1.3559136 0.5095266 0.287123 0.5655354 -1.119163 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0.2539649 -0.0636152 -0.0656563 -0.0342978 0.4026754 0.0009543 -0.0867604 -0.0189826 0.3787254 0.3543612 0.0247429 -0.062269 -0.0375328 0.2777509 0.0715572 -0.0122903 0.1261814 0.337654 232.9824114|-0.0806602|223.4386057|12.5847999|4.1174491|209.4592457 0.000004174 0.000000866 -0.000000310 -0.000008366 -0.000003256 -0.000001692 -0.000005133 0.000002140 -0.000004120 0.000010414 0.000002452 -0.000008968 -0.000007544 0.000008956 0.000003121 -0.000003767 -0.000007008 -0.000011653 -0.000002097 0.000008526 -0.000008874 0.000007102 -0.000015132 0.000006435 0.000007364 0.000000903 0.000000038 0.000007362 0.000008875 -0.000003579 -0.000012359 -0.000007167 0.000003961 0.000002238 -0.000001627 0.000017592 -0.000002336 0.000006743 -0.000008028 -0.000001636 -0.000005390 -0.000005777 -0.000003202 0.000003426 0.000000661 0.000009338 -0.000002036 0.000002252 0.000004511 -0.000002925 0.000004902 0.000008030 -0.000004979 0.000001369 0.000004334 0.000000285 -0.000007021 -0.000008120 -0.000002346 0.000015640 -0.000004080 -0.000000773 0.000009993 -0.000008815 0.000000664 0.000007979 0.000004087 -0.000003185 0.000008668 0.000005335 -0.000004811 0.000012990 0.000000643 -0.000005144 0.000015191 0.000003910 0.000009027 -0.000015333 -0.000004859 0.000005298 -0.000012113 -0.000005293 0.000003491 -0.000009628 -0.000001236 0.000004125 -0.000013694 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0377;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0376;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cartap-hydrochloride CONF114 water 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 414 A 414 652 428 63 63 1169.3381488361 29 29 29 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 -0.0303867285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.967379 0.000000 2.679312 5.666982 0.000000 5.156997 2.686223 6.782247 0.000000 4.155230 3.127636 4.044208 5.279909 0.000000 2.652254 6.499043 2.272285 6.757436 5.777198 0.000000 6.806207 2.646091 7.784426 2.270623 5.773472 8.056906 0.000000 2.844173 2.778429 3.321302 4.341089 1.475413 4.622470 5.264390 0.000000 1.833273 4.164801 2.889373 5.122354 2.527114 4.034407 6.481061 1.547974 0.000000 3.357598 1.836414 4.576199 2.908096 2.492750 5.361407 4.042895 1.529514 2.508588 0.000000 4.593152 4.317762 3.585758 6.542268 1.465066 5.674192 6.911971 2.441959 3.106074 3.786036 0.000000 4.786596 3.872893 5.078333 5.791285 1.466299 6.782502 6.423641 2.470114 2.979148 3.078900 2.408439 0.000000 1.812067 5.623144 1.227347 6.239665 4.509618 1.344984 7.508864 3.429689 2.786002 4.372251 4.412278 5.470386 0.000000 5.544258 1.807332 6.736138 1.229870 4.807179 7.017801 1.346835 4.121757 5.223590 2.791968 6.027912 5.425526 6.398021 0.000000 2.892757 2.927001 2.759588 4.513284 2.062973 4.029434 5.236715 1.092375 2.151443 2.137342 2.532391 3.366182 2.945770 4.209601 0.000000 2.357482 4.435652 3.915845 5.127408 2.965307 4.863060 6.661386 2.195978 1.091560 2.660728 3.774919 2.900217 3.699782 5.357647 3.056880 0.000000 2.391113 4.958376 2.525460 6.169528 2.674800 4.101107 7.394907 2.188948 1.088425 3.454689 2.744497 3.068657 2.782105 6.184131 2.605039 1.764417 0.000000 3.813827 2.419543 5.307060 3.153285 2.807706 6.121314 4.428563 2.181336 2.781231 1.090010 4.219258 2.836900 5.086441 3.184775 3.059988 2.491047 3.709996 0.000000 2.913545 2.394723 4.538684 2.424004 3.424976 4.843183 4.006437 2.157463 2.720327 1.088804 4.570201 4.067597 4.058510 2.689557 2.457495 2.898368 3.767001 1.766071 0.000000 5.670856 4.806418 4.588585 7.229864 2.094814 6.725788 7.353854 3.374719 4.110215 4.551936 1.092884 2.647243 5.480503 6.593167 3.509486 4.650950 3.717786 4.878036 5.440478 0.000000 4.353351 5.154734 3.231930 7.142205 2.156072 5.410213 7.767306 2.825210 2.904316 4.287032 1.100949 2.711064 4.118176 6.778568 2.997159 3.542106 2.189066 4.624276 4.963298 1.769739 0.000000 4.572577 4.307945 3.139821 6.511338 2.105075 5.182350 6.752602 2.636740 3.430475 3.971850 1.091762 3.359548 4.045201 5.950170 2.249162 4.302017 3.138017 4.642083 4.603633 1.769609 1.777296 0.000000 4.919012 3.509377 5.700334 5.140656 2.116151 7.146875 5.866251 2.696904 3.240494 2.723592 3.365140 1.090882 5.891879 4.851109 3.704865 2.898738 3.631586 2.153549 3.709398 3.641372 3.724291 4.199586 0.000000 4.566129 4.765652 4.906706 6.420438 2.153235 6.619917 7.310637 2.848108 2.757357 3.638690 2.705049 1.100846 5.289421 6.217227 3.762646 2.523395 2.600638 3.327807 4.476294 3.041534 2.541731 3.714291 1.777415 0.000000 5.827966 4.408662 5.830352 6.555713 2.093414 7.684167 6.894589 3.393538 4.014022 3.980744 2.644599 1.092541 6.363555 6.044958 4.150632 3.972235 3.962645 3.743988 5.023680 2.411056 3.044923 3.637049 1.762238 1.770311 0.000000 2.735835 6.723038 3.182274 6.573384 6.335139 1.009753 8.044869 5.048505 4.402332 5.539993 6.417108 7.269936 2.072482 6.994897 4.545236 5.084594 4.644208 6.244967 4.851446 7.492430 6.182893 5.981479 7.503648 7.108437 8.234683 0.000000 3.606340 7.138309 2.518848 7.549473 6.326678 1.011206 8.677065 5.299518 4.817120 6.144158 6.023246 7.411965 2.032754 7.719657 4.586414 5.714152 4.740327 6.961074 5.687121 7.017906 5.749308 5.408605 7.869697 7.261389 8.241272 1.739137 0.000000 7.297032 2.730351 7.969267 3.183019 5.747263 8.441149 1.009991 5.457687 6.813936 4.411565 6.783557 6.446315 7.839894 2.075180 5.367012 7.068450 7.639453 4.845424 4.561955 7.100566 7.726196 6.585712 5.978772 7.414361 6.776933 8.533657 8.987317 0.000000 7.393748 3.600434 8.530080 2.512136 6.720343 8.588771 1.011087 6.116329 7.235867 4.825493 7.876003 7.335441 8.151909 2.033699 6.081054 7.369705 8.194887 5.152746 4.631091 8.348964 8.701085 7.701061 6.720534 8.186476 7.838794 8.475038 9.220418 1.738770 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.042,-1.2145,1.0664;2.4055,.3303,-.5174;-3.2035,-.2021,-1.1256;3.0646,-1.8954,.8346;-.0799,2.2083,-.2377;-3.4681,-2.4363,-.8065;4.5022,-1.2584,-.8035;-.2698,.7805,.0822;-1.4474,.5196,1.0524;1,.1443,.6498;-1.1363,2.7277,-1.1098;.0869,3.0707,.9364;-2.9993,-1.2208,-.4722;3.3849,-1.1195,-.0643;-.5004,.2887,-.8655;-1.1637,.7205,2.0871;-2.3017,1.1484,.8085;1.277,.5845,1.6077;.8444,-.9233,.7964;-.8619,3.731,-1.4452;-2.1183,2.7994,-.6172;-1.2402,2.0905,-1.9902;.8891,2.7026,1.5774;-.8277,3.1614,1.5423;.3636,4.0735,.6028;-3.2697,-3.2651,-.265;-4.042,-2.5221,-1.6347;4.7429,-.6271,-1.5543;5.1096,-2.0448,-.6168; 0.6467935 0.3070384 0.2416287 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= 414 RedAO= T EigKep= 5.21D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 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= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18247238819 -1387.18247239 1 1.383531834460e+03 -5.613341892603e+03 1.673310653821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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. PT115.600S 2024-08-23T01:33:16.000 -88.86136 -88.85833 -19.11702 -19.11534 -14.34585 -14.34408 -14.30941 -10.31323 -10.31130 -10.21094 -10.20074 -10.19822 -10.17837 -10.17772 -7.94802 -7.94485 -5.91173 -5.90855 -5.90776 -5.90460 -5.90237 -5.89923 -1.06539 -1.06272 -0.92556 -0.92536 -0.92326 -0.81697 -0.79041 -0.73053 -0.70099 -0.66960 -0.64547 -0.60124 -0.59403 -0.56418 -0.54464 -0.54315 -0.49420 -0.48987 -0.48312 -0.46851 -0.45749 -0.44639 -0.44243 -0.43770 -0.43159 -0.41775 -0.40578 -0.38985 -0.37935 -0.36630 -0.36203 -0.35146 -0.34334 -0.34006 -0.29643 -0.29538 -0.28528 -0.28514 -0.26155 -0.25242 -0.21765 -0.00351 -0.00270 0.00107 0.00323 0.00513 0.01758 0.02131 0.02408 0.03851 0.03885 0.04283 0.04534 0.04977 0.05898 0.06591 0.06883 0.07174 0.07415 0.07708 0.08247 0.08472 0.08780 0.09200 0.09964 0.10251 0.10890 0.11207 0.11772 0.12250 0.12726 0.13134 0.13323 0.13685 0.14670 0.15159 0.15415 0.15594 0.16369 0.16681 0.17031 0.17734 0.17788 0.18668 0.18935 0.19212 0.19709 0.20083 0.20395 0.20546 0.20904 0.21566 0.21696 0.22478 0.23000 0.23456 0.24177 0.24567 0.25113 0.25222 0.25897 0.26435 0.27009 0.27470 0.28097 0.28259 0.28515 0.29234 0.29630 0.29842 0.30019 0.30151 0.30450 0.31628 0.31693 0.31757 0.32360 0.32582 0.33075 0.34333 0.35122 0.35495 0.36509 0.36806 0.37387 0.38720 0.39701 0.40851 0.41227 0.42593 0.42796 0.44418 0.44696 0.45696 0.47675 0.48158 0.49438 0.51293 0.52096 0.53388 0.54969 0.55041 0.56624 0.57245 0.58034 0.58225 0.59384 0.60316 0.61258 0.62309 0.63997 0.65890 0.66754 0.67794 0.68310 0.68816 0.69331 0.70325 0.70745 0.71818 0.72704 0.73619 0.74236 0.74595 0.74838 0.76301 0.77258 0.77533 0.78509 0.79695 0.80197 0.80380 0.82473 0.83219 0.83288 0.83872 0.84726 0.85464 0.86486 0.87152 0.88586 0.89682 0.90719 0.91310 0.92932 0.93696 0.96322 0.97278 0.99176 0.99552 0.99883 1.01440 1.02461 1.06580 1.08128 1.09478 1.10535 1.11365 1.12669 1.12929 1.16584 1.16826 1.16858 1.18525 1.20703 1.21129 1.22060 1.22933 1.23466 1.24899 1.25720 1.26759 1.28367 1.33029 1.35737 1.38323 1.39284 1.40150 1.41221 1.46757 1.48387 1.49602 1.51880 1.53470 1.54020 1.55364 1.55765 1.56286 1.58612 1.58768 1.61646 1.62634 1.63618 1.63709 1.64456 1.64853 1.66453 1.67690 1.68950 1.69743 1.69922 1.71477 1.71870 1.72189 1.72592 1.72744 1.73690 1.74624 1.75044 1.77053 1.78209 1.78780 1.79779 1.81947 1.84534 1.85885 1.86365 1.86917 1.87622 1.90687 1.93318 1.95894 1.98507 2.00087 2.01445 2.02232 2.04895 2.07500 2.08442 2.09693 2.12274 2.12705 2.15788 2.17070 2.17987 2.20443 2.22881 2.25386 2.26252 2.27151 2.31020 2.33100 2.34060 2.34412 2.36924 2.42558 2.42651 2.43587 2.44049 2.47448 2.49140 2.51991 2.53828 2.54289 2.55362 2.56638 2.57419 2.57965 2.59921 2.60420 2.65061 2.65153 2.66614 2.69030 2.70293 2.72181 2.72344 2.73267 2.74855 2.77457 2.78219 2.81228 2.83912 2.84410 2.85228 2.85483 2.87536 2.89015 2.89786 2.90218 2.91916 2.93826 2.96931 3.01021 3.02023 3.03459 3.04067 3.08600 3.10084 3.10464 3.11331 3.14177 3.15322 3.23975 3.26519 3.32476 3.33025 3.36956 3.39704 3.40909 3.55269 3.57199 3.58093 3.60006 3.70991 3.75822 3.77180 3.79031 3.81198 3.82752 3.84180 3.85046 3.85279 3.89721 3.90791 4.06156 4.15326 4.28806 4.73839 4.74000 4.83582 4.84109 4.86463 4.88695 5.03594 5.04847 5.17214 5.20120 5.71503 5.73228 7.95446 7.97161 17.33666 17.34468 17.46331 17.48728 17.50981 17.51825 23.79395 23.79567 23.83369 23.86471 23.88807 23.96111 23.97017 35.53456 35.60572 35.61261 49.96102 49.96563 189.12682 189.14771 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.162740 0.007677 -0.405318 -0.453517 0.070498 -0.365874 -0.424342 0.008231 -0.230318 -0.670148 -0.323255 -0.447025 -0.211378 -0.007823 0.184998 0.218000 0.219448 0.229197 0.198987 0.158194 0.139911 0.161397 0.168084 0.149586 0.160849 0.315704 0.332237 0.314652 0.338608 -0.00000 0.2576 -1.1245 -1.0634 1.5690 -81.2818 -88.7031 -99.8923 12.1411 -12.1912 13.7080 8.6772 1.2560 -9.9332 12.1411 -12.1912 13.7080 126.4098 -32.0003 -7.4797 -63.0175 -89.9456 -71.5760 6.8107 0.2515 -22.0102 1.5942 -2879.7111 -1556.5745 -555.8787 -2.2718 -236.5541 168.2218 56.8649 1.5646 33.0061 -695.3873 -670.6933 -382.5847 175.5621 22.5872 33.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cartap-hydrochloride CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1387.1824724 RMSD=2.592e-09 Dipole=0.5012312,0.0545179,-0.3561659 Quadrupole=-0.5708377,12.7083031,-12.1374654,-2.5197032,-12.4086653,-1.0587842 PG=C01 [X(C7H15N3O2S2)] 0 0.4145171641 -2.4874971154 0.5792420879 0 0.3957414559 2.4569415511 0.1027680743 0 -0.6053893874 -2.7551334986 -1.8838604955 0 2.5319831849 2.0822280082 1.6876519975 0 -2.1268276207 0.6650178931 -0.3530419146 0 1.4059634338 -3.751744696 -1.5310094947 0 2.5341927423 3.9787048723 0.4390121447 0 -0.8617137498 -0.0175704834 -0.0207735977 0 -1.0657732197 -1.4071944602 0.6300177632 0 0.0317527896 0.8344327518 0.882122507 0 -2.8113085443 0.0442242239 -1.4899317285 0 -3.045389607 0.8140462709 0.7801247694 0 0.3406056361 -3.0246432346 -1.1498037617 0 1.9953935373 2.819072569 0.8619939021 0 -0.3416611893 -0.1646118973 -0.9700933303 0 -1.3047359554 -1.3192253101 1.6914608606 0 -1.8748965832 -1.9507617058 0.1457419633 0 -0.4273350957 1.0063975343 1.8556671462 0 0.9853912198 0.3325580841 1.0376504821 0 -3.6469108881 0.6794330147 -1.7943551329 0 -3.2175220112 -0.9545517705 -1.2673862912 0 -2.1255360409 -0.0450884837 -2.3347299495 0 -2.5481301674 1.2983650981 1.6216655571 0 -3.4647111435 -0.1423809907 1.128375584 0 -3.8801564357 1.450867386 0.4780169509 0 2.1834947418 -3.9434777118 -0.9159606353 0 1.4280574591 -4.1201362147 -2.472464639 0 2.094324807 4.5641968265 -0.2565428477 0 3.4307044109 4.259013918 0.8131644049 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0376;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Cartap-hydrochloride CONF114 water 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 414 A 414 652 428 63 63 1169.3381488361 29 29 29 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 -0.0303867285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.967379 0.000000 2.679312 5.666982 0.000000 5.156997 2.686223 6.782247 0.000000 4.155230 3.127636 4.044208 5.279909 0.000000 2.652254 6.499043 2.272285 6.757436 5.777198 0.000000 6.806207 2.646091 7.784426 2.270623 5.773472 8.056906 0.000000 2.844173 2.778429 3.321302 4.341089 1.475413 4.622470 5.264390 0.000000 1.833273 4.164801 2.889373 5.122354 2.527114 4.034407 6.481061 1.547974 0.000000 3.357598 1.836414 4.576199 2.908096 2.492750 5.361407 4.042895 1.529514 2.508588 0.000000 4.593152 4.317762 3.585758 6.542268 1.465066 5.674192 6.911971 2.441959 3.106074 3.786036 0.000000 4.786596 3.872893 5.078333 5.791285 1.466299 6.782502 6.423641 2.470114 2.979148 3.078900 2.408439 0.000000 1.812067 5.623144 1.227347 6.239665 4.509618 1.344984 7.508864 3.429689 2.786002 4.372251 4.412278 5.470386 0.000000 5.544258 1.807332 6.736138 1.229870 4.807179 7.017801 1.346835 4.121757 5.223590 2.791968 6.027912 5.425526 6.398021 0.000000 2.892757 2.927001 2.759588 4.513284 2.062973 4.029434 5.236715 1.092375 2.151443 2.137342 2.532391 3.366182 2.945770 4.209601 0.000000 2.357482 4.435652 3.915845 5.127408 2.965307 4.863060 6.661386 2.195978 1.091560 2.660728 3.774919 2.900217 3.699782 5.357647 3.056880 0.000000 2.391113 4.958376 2.525460 6.169528 2.674800 4.101107 7.394907 2.188948 1.088425 3.454689 2.744497 3.068657 2.782105 6.184131 2.605039 1.764417 0.000000 3.813827 2.419543 5.307060 3.153285 2.807706 6.121314 4.428563 2.181336 2.781231 1.090010 4.219258 2.836900 5.086441 3.184775 3.059988 2.491047 3.709996 0.000000 2.913545 2.394723 4.538684 2.424004 3.424976 4.843183 4.006437 2.157463 2.720327 1.088804 4.570201 4.067597 4.058510 2.689557 2.457495 2.898368 3.767001 1.766071 0.000000 5.670856 4.806418 4.588585 7.229864 2.094814 6.725788 7.353854 3.374719 4.110215 4.551936 1.092884 2.647243 5.480503 6.593167 3.509486 4.650950 3.717786 4.878036 5.440478 0.000000 4.353351 5.154734 3.231930 7.142205 2.156072 5.410213 7.767306 2.825210 2.904316 4.287032 1.100949 2.711064 4.118176 6.778568 2.997159 3.542106 2.189066 4.624276 4.963298 1.769739 0.000000 4.572577 4.307945 3.139821 6.511338 2.105075 5.182350 6.752602 2.636740 3.430475 3.971850 1.091762 3.359548 4.045201 5.950170 2.249162 4.302017 3.138017 4.642083 4.603633 1.769609 1.777296 0.000000 4.919012 3.509377 5.700334 5.140656 2.116151 7.146875 5.866251 2.696904 3.240494 2.723592 3.365140 1.090882 5.891879 4.851109 3.704865 2.898738 3.631586 2.153549 3.709398 3.641372 3.724291 4.199586 0.000000 4.566129 4.765652 4.906706 6.420438 2.153235 6.619917 7.310637 2.848108 2.757357 3.638690 2.705049 1.100846 5.289421 6.217227 3.762646 2.523395 2.600638 3.327807 4.476294 3.041534 2.541731 3.714291 1.777415 0.000000 5.827966 4.408662 5.830352 6.555713 2.093414 7.684167 6.894589 3.393538 4.014022 3.980744 2.644599 1.092541 6.363555 6.044958 4.150632 3.972235 3.962645 3.743988 5.023680 2.411056 3.044923 3.637049 1.762238 1.770311 0.000000 2.735835 6.723038 3.182274 6.573384 6.335139 1.009753 8.044869 5.048505 4.402332 5.539993 6.417108 7.269936 2.072482 6.994897 4.545236 5.084594 4.644208 6.244967 4.851446 7.492430 6.182893 5.981479 7.503648 7.108437 8.234683 0.000000 3.606340 7.138309 2.518848 7.549473 6.326678 1.011206 8.677065 5.299518 4.817120 6.144158 6.023246 7.411965 2.032754 7.719657 4.586414 5.714152 4.740327 6.961074 5.687121 7.017906 5.749308 5.408605 7.869697 7.261389 8.241272 1.739137 0.000000 7.297032 2.730351 7.969267 3.183019 5.747263 8.441149 1.009991 5.457687 6.813936 4.411565 6.783557 6.446315 7.839894 2.075180 5.367012 7.068450 7.639453 4.845424 4.561955 7.100566 7.726196 6.585712 5.978772 7.414361 6.776933 8.533657 8.987317 0.000000 7.393748 3.600434 8.530080 2.512136 6.720343 8.588771 1.011087 6.116329 7.235867 4.825493 7.876003 7.335441 8.151909 2.033699 6.081054 7.369705 8.194887 5.152746 4.631091 8.348964 8.701085 7.701061 6.720534 8.186476 7.838794 8.475038 9.220418 1.738770 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.042,-1.2145,1.0664;2.4055,.3303,-.5174;-3.2035,-.2021,-1.1256;3.0646,-1.8954,.8346;-.0799,2.2083,-.2377;-3.4681,-2.4363,-.8065;4.5022,-1.2584,-.8035;-.2698,.7805,.0822;-1.4474,.5196,1.0524;1,.1443,.6498;-1.1363,2.7277,-1.1098;.0869,3.0707,.9364;-2.9993,-1.2208,-.4722;3.3849,-1.1195,-.0643;-.5004,.2887,-.8655;-1.1637,.7205,2.0871;-2.3017,1.1484,.8085;1.277,.5845,1.6077;.8444,-.9233,.7964;-.8619,3.731,-1.4452;-2.1183,2.7994,-.6172;-1.2402,2.0905,-1.9902;.8891,2.7026,1.5774;-.8277,3.1614,1.5423;.3636,4.0735,.6028;-3.2697,-3.2651,-.265;-4.042,-2.5221,-1.6347;4.7429,-.6271,-1.5543;5.1096,-2.0448,-.6168; 0.6467935 0.3070384 0.2416287 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= 414 RedAO= T EigKep= 5.21D-06 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 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= 428 428 428 428 428 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18247238819 -1387.18247239 1 1.383531834460e+03 -5.613341892603e+03 1.673310653821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549372536 LenY= 7549188911 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 5.0363 246.18 0.0082 0.000 63 64 0.65699 63 65 -0.13322 63 67 0.14361 63 68 -0.12038 -1386.99739140 2 Singlet-A 5.1773 239.48 0.0266 0.000 63 64 0.15664 63 65 0.67648 3 Singlet-A 5.3217 232.98 0.0085 0.000 63 66 0.69907 4 Singlet-A 5.4016 229.53 0.0078 0.000 63 64 -0.11824 63 67 0.65697 63 69 -0.11625 63 70 -0.11327 5 Singlet-A 5.4316 228.27 0.0066 0.000 63 64 0.13652 63 68 0.66247 63 69 -0.12789 6 Singlet-A 5.6931 217.78 0.0486 0.000 62 64 -0.16552 62 65 0.13927 62 67 -0.10313 63 68 0.12543 63 69 0.54403 63 70 -0.20113 63 71 -0.21678 7 Singlet-A 5.7026 217.42 0.0019 0.000 61 64 0.20162 62 64 0.11240 63 67 0.15321 63 69 0.31181 63 70 0.52457 8 Singlet-A 5.7969 213.88 0.0169 0.000 62 64 0.11134 62 65 -0.11925 62 67 0.10939 63 69 0.22803 63 70 -0.23665 63 71 0.55608 9 Singlet-A 5.8381 212.37 0.0244 0.000 62 64 -0.29615 62 65 0.28113 62 66 -0.10082 62 67 -0.23307 62 69 0.19174 62 70 -0.11421 62 71 -0.17104 63 70 0.12960 63 71 0.34569 10 Singlet-A 5.9701 207.67 0.1189 0.000 59 66 -0.20973 61 66 -0.14536 62 65 0.20714 62 66 0.59924 PT6050.200S 2024-08-23T01:45:57.000 -88.86136 -88.85833 -19.11702 -19.11534 -14.34585 -14.34408 -14.30941 -10.31323 -10.31130 -10.21094 -10.20074 -10.19822 -10.17837 -10.17772 -7.94802 -7.94485 -5.91173 -5.90855 -5.90776 -5.90460 -5.90237 -5.89923 -1.06539 -1.06272 -0.92556 -0.92536 -0.92326 -0.81697 -0.79041 -0.73053 -0.70099 -0.66960 -0.64547 -0.60124 -0.59403 -0.56418 -0.54464 -0.54315 -0.49420 -0.48987 -0.48312 -0.46851 -0.45749 -0.44639 -0.44243 -0.43770 -0.43159 -0.41775 -0.40578 -0.38985 -0.37935 -0.36630 -0.36203 -0.35146 -0.34334 -0.34006 -0.29643 -0.29538 -0.28528 -0.28514 -0.26155 -0.25242 -0.21765 -0.00351 -0.00270 0.00107 0.00323 0.00513 0.01758 0.02131 0.02408 0.03851 0.03885 0.04283 0.04534 0.04977 0.05898 0.06591 0.06883 0.07174 0.07415 0.07708 0.08247 0.08472 0.08780 0.09200 0.09964 0.10251 0.10890 0.11207 0.11772 0.12250 0.12726 0.13134 0.13323 0.13685 0.14670 0.15159 0.15415 0.15594 0.16369 0.16681 0.17031 0.17734 0.17788 0.18668 0.18935 0.19212 0.19709 0.20083 0.20395 0.20546 0.20904 0.21566 0.21696 0.22478 0.23000 0.23456 0.24177 0.24567 0.25113 0.25222 0.25897 0.26435 0.27009 0.27470 0.28097 0.28259 0.28515 0.29234 0.29630 0.29842 0.30019 0.30151 0.30450 0.31628 0.31693 0.31757 0.32360 0.32582 0.33075 0.34333 0.35122 0.35495 0.36509 0.36806 0.37387 0.38720 0.39701 0.40851 0.41227 0.42593 0.42796 0.44418 0.44696 0.45696 0.47675 0.48158 0.49438 0.51293 0.52096 0.53388 0.54969 0.55041 0.56624 0.57245 0.58034 0.58225 0.59384 0.60316 0.61258 0.62309 0.63997 0.65890 0.66754 0.67794 0.68310 0.68816 0.69331 0.70325 0.70745 0.71818 0.72704 0.73619 0.74236 0.74595 0.74838 0.76301 0.77258 0.77533 0.78509 0.79695 0.80197 0.80380 0.82473 0.83219 0.83288 0.83872 0.84726 0.85464 0.86486 0.87152 0.88586 0.89682 0.90719 0.91310 0.92932 0.93696 0.96322 0.97278 0.99176 0.99552 0.99883 1.01440 1.02461 1.06580 1.08128 1.09478 1.10535 1.11365 1.12669 1.12929 1.16584 1.16826 1.16858 1.18525 1.20703 1.21129 1.22060 1.22933 1.23466 1.24899 1.25720 1.26759 1.28367 1.33029 1.35737 1.38323 1.39284 1.40150 1.41221 1.46757 1.48387 1.49602 1.51880 1.53470 1.54020 1.55364 1.55765 1.56286 1.58612 1.58768 1.61646 1.62634 1.63618 1.63709 1.64456 1.64853 1.66453 1.67690 1.68950 1.69743 1.69922 1.71477 1.71870 1.72189 1.72592 1.72744 1.73690 1.74624 1.75044 1.77053 1.78209 1.78780 1.79779 1.81947 1.84534 1.85885 1.86365 1.86917 1.87622 1.90687 1.93318 1.95894 1.98507 2.00087 2.01445 2.02232 2.04895 2.07500 2.08442 2.09693 2.12274 2.12705 2.15788 2.17070 2.17987 2.20443 2.22881 2.25386 2.26252 2.27151 2.31020 2.33100 2.34060 2.34412 2.36924 2.42558 2.42651 2.43587 2.44049 2.47448 2.49140 2.51991 2.53828 2.54289 2.55362 2.56638 2.57419 2.57965 2.59921 2.60420 2.65061 2.65153 2.66614 2.69030 2.70293 2.72181 2.72344 2.73267 2.74855 2.77457 2.78219 2.81228 2.83912 2.84410 2.85228 2.85483 2.87536 2.89015 2.89786 2.90218 2.91916 2.93826 2.96931 3.01021 3.02023 3.03459 3.04067 3.08600 3.10084 3.10464 3.11331 3.14177 3.15322 3.23975 3.26519 3.32476 3.33025 3.36956 3.39704 3.40909 3.55269 3.57199 3.58093 3.60006 3.70991 3.75822 3.77180 3.79031 3.81198 3.82752 3.84180 3.85046 3.85279 3.89721 3.90791 4.06156 4.15326 4.28806 4.73839 4.74000 4.83582 4.84109 4.86463 4.88695 5.03594 5.04847 5.17214 5.20120 5.71503 5.73228 7.95446 7.97161 17.33666 17.34468 17.46331 17.48728 17.50981 17.51825 23.79395 23.79567 23.83369 23.86471 23.88807 23.96111 23.97017 35.53456 35.60572 35.61261 49.96102 49.96563 189.12682 189.14771 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.162740 0.007677 -0.405318 -0.453517 0.070498 -0.365874 -0.424342 0.008231 -0.230318 -0.670148 -0.323255 -0.447025 -0.211378 -0.007823 0.184998 0.218000 0.219448 0.229197 0.198987 0.158194 0.139911 0.161397 0.168084 0.149586 0.160849 0.315704 0.332237 0.314652 0.338608 -0.00000 0.2576 -1.1245 -1.0634 1.5690 -81.2818 -88.7031 -99.8923 12.1411 -12.1912 13.7080 8.6772 1.2560 -9.9332 12.1411 -12.1912 13.7080 126.4098 -32.0003 -7.4797 -63.0175 -89.9456 -71.5760 6.8107 0.2515 -22.0102 1.5942 -2879.7111 -1556.5745 -555.8787 -2.2718 -236.5541 168.2218 56.8649 1.5646 33.0061 -695.3873 -670.6933 -382.5847 175.5621 22.5872 33.2391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-23T00:00:00.000 0 Electronicspectrum Cartap-hydrochloride CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1387.1824724 RMSD=2.604e-09 PG=C01 [X(C7H15N3O2S2)] 0 0.4145171641 -2.4874971154 0.5792420879 0 0.3957414559 2.4569415511 0.1027680743 0 -0.6053893874 -2.7551334986 -1.8838604955 0 2.5319831849 2.0822280082 1.6876519975 0 -2.1268276207 0.6650178931 -0.3530419146 0 1.4059634338 -3.751744696 -1.5310094947 0 2.5341927423 3.9787048723 0.4390121447 0 -0.8617137498 -0.0175704834 -0.0207735977 0 -1.0657732197 -1.4071944602 0.6300177632 0 0.0317527896 0.8344327518 0.882122507 0 -2.8113085443 0.0442242239 -1.4899317285 0 -3.045389607 0.8140462709 0.7801247694 0 0.3406056361 -3.0246432346 -1.1498037617 0 1.9953935373 2.819072569 0.8619939021 0 -0.3416611893 -0.1646118973 -0.9700933303 0 -1.3047359554 -1.3192253101 1.6914608606 0 -1.8748965832 -1.9507617058 0.1457419633 0 -0.4273350957 1.0063975343 1.8556671462 0 0.9853912198 0.3325580841 1.0376504821 0 -3.6469108881 0.6794330147 -1.7943551329 0 -3.2175220112 -0.9545517705 -1.2673862912 0 -2.1255360409 -0.0450884837 -2.3347299495 0 -2.5481301674 1.2983650981 1.6216655571 0 -3.4647111435 -0.1423809907 1.128375584 0 -3.8801564357 1.450867386 0.4780169509 0 2.1834947418 -3.9434777118 -0.9159606353 0 1.4280574591 -4.1201362147 -2.472464639 0 2.094324807 4.5641968265 -0.2565428477 0 3.4307044109 4.259013918 0.8131644049 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C7H15N3O2S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4145,-2.4875,.5792;.3957,2.4569,.1028;-.6054,-2.7551,-1.8839;2.532,2.0822,1.6877;-2.1268,.665,-.353;1.406,-3.7517,-1.531;2.5342,3.9787,.439;-.8617,-.0176,-.0208;-1.0658,-1.4072,.63;.0318,.8344,.8821;-2.8113,.0442,-1.4899;-3.0454,.814,.7801;.3406,-3.0246,-1.1498;1.9954,2.8191,.862;-.3417,-.1646,-.9701;-1.3047,-1.3192,1.6915;-1.8749,-1.9508,.1457;-.4273,1.0064,1.8557;.9854,.3326,1.0376;-3.6469,.6794,-1.7944;-3.2175,-.9546,-1.2674;-2.1255,-.0451,-2.3347;-2.5481,1.2984,1.6217;-3.4647,-.1424,1.1284;-3.8802,1.4509,.478;2.1835,-3.9435,-.916;1.4281,-4.1201,-2.4725;2.0943,4.5642,-.2565;3.4307,4.259,.8132; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cartap-hydrochloride CONF114 water 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 697 A 697 1005 781 63 63 1169.3381488361 29 29 29 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 -0.0303867285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.967379 0.000000 2.679312 5.666982 0.000000 5.156997 2.686223 6.782247 0.000000 4.155230 3.127636 4.044208 5.279909 0.000000 2.652254 6.499043 2.272285 6.757436 5.777198 0.000000 6.806207 2.646091 7.784426 2.270623 5.773472 8.056906 0.000000 2.844173 2.778429 3.321302 4.341089 1.475413 4.622470 5.264390 0.000000 1.833273 4.164801 2.889373 5.122354 2.527114 4.034407 6.481061 1.547974 0.000000 3.357598 1.836414 4.576199 2.908096 2.492750 5.361407 4.042895 1.529514 2.508588 0.000000 4.593152 4.317762 3.585758 6.542268 1.465066 5.674192 6.911971 2.441959 3.106074 3.786036 0.000000 4.786596 3.872893 5.078333 5.791285 1.466299 6.782502 6.423641 2.470114 2.979148 3.078900 2.408439 0.000000 1.812067 5.623144 1.227347 6.239665 4.509618 1.344984 7.508864 3.429689 2.786002 4.372251 4.412278 5.470386 0.000000 5.544258 1.807332 6.736138 1.229870 4.807179 7.017801 1.346835 4.121757 5.223590 2.791968 6.027912 5.425526 6.398021 0.000000 2.892757 2.927001 2.759588 4.513284 2.062973 4.029434 5.236715 1.092375 2.151443 2.137342 2.532391 3.366182 2.945770 4.209601 0.000000 2.357482 4.435652 3.915845 5.127408 2.965307 4.863060 6.661386 2.195978 1.091560 2.660728 3.774919 2.900217 3.699782 5.357647 3.056880 0.000000 2.391113 4.958376 2.525460 6.169528 2.674800 4.101107 7.394907 2.188948 1.088425 3.454689 2.744497 3.068657 2.782105 6.184131 2.605039 1.764417 0.000000 3.813827 2.419543 5.307060 3.153285 2.807706 6.121314 4.428563 2.181336 2.781231 1.090010 4.219258 2.836900 5.086441 3.184775 3.059988 2.491047 3.709996 0.000000 2.913545 2.394723 4.538684 2.424004 3.424976 4.843183 4.006437 2.157463 2.720327 1.088804 4.570201 4.067597 4.058510 2.689557 2.457495 2.898368 3.767001 1.766071 0.000000 5.670856 4.806418 4.588585 7.229864 2.094814 6.725788 7.353854 3.374719 4.110215 4.551936 1.092884 2.647243 5.480503 6.593167 3.509486 4.650950 3.717786 4.878036 5.440478 0.000000 4.353351 5.154734 3.231930 7.142205 2.156072 5.410213 7.767306 2.825210 2.904316 4.287032 1.100949 2.711064 4.118176 6.778568 2.997159 3.542106 2.189066 4.624276 4.963298 1.769739 0.000000 4.572577 4.307945 3.139821 6.511338 2.105075 5.182350 6.752602 2.636740 3.430475 3.971850 1.091762 3.359548 4.045201 5.950170 2.249162 4.302017 3.138017 4.642083 4.603633 1.769609 1.777296 0.000000 4.919012 3.509377 5.700334 5.140656 2.116151 7.146875 5.866251 2.696904 3.240494 2.723592 3.365140 1.090882 5.891879 4.851109 3.704865 2.898738 3.631586 2.153549 3.709398 3.641372 3.724291 4.199586 0.000000 4.566129 4.765652 4.906706 6.420438 2.153235 6.619917 7.310637 2.848108 2.757357 3.638690 2.705049 1.100846 5.289421 6.217227 3.762646 2.523395 2.600638 3.327807 4.476294 3.041534 2.541731 3.714291 1.777415 0.000000 5.827966 4.408662 5.830352 6.555713 2.093414 7.684167 6.894589 3.393538 4.014022 3.980744 2.644599 1.092541 6.363555 6.044958 4.150632 3.972235 3.962645 3.743988 5.023680 2.411056 3.044923 3.637049 1.762238 1.770311 0.000000 2.735835 6.723038 3.182274 6.573384 6.335139 1.009753 8.044869 5.048505 4.402332 5.539993 6.417108 7.269936 2.072482 6.994897 4.545236 5.084594 4.644208 6.244967 4.851446 7.492430 6.182893 5.981479 7.503648 7.108437 8.234683 0.000000 3.606340 7.138309 2.518848 7.549473 6.326678 1.011206 8.677065 5.299518 4.817120 6.144158 6.023246 7.411965 2.032754 7.719657 4.586414 5.714152 4.740327 6.961074 5.687121 7.017906 5.749308 5.408605 7.869697 7.261389 8.241272 1.739137 0.000000 7.297032 2.730351 7.969267 3.183019 5.747263 8.441149 1.009991 5.457687 6.813936 4.411565 6.783557 6.446315 7.839894 2.075180 5.367012 7.068450 7.639453 4.845424 4.561955 7.100566 7.726196 6.585712 5.978772 7.414361 6.776933 8.533657 8.987317 0.000000 7.393748 3.600434 8.530080 2.512136 6.720343 8.588771 1.011087 6.116329 7.235867 4.825493 7.876003 7.335441 8.151909 2.033699 6.081054 7.369705 8.194887 5.152746 4.631091 8.348964 8.701085 7.701061 6.720534 8.186476 7.838794 8.475038 9.220418 1.738770 0.000000 C7H15N3O2S2 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 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.042,-1.2145,1.0664;2.4055,.3303,-.5174;-3.2035,-.2021,-1.1256;3.0646,-1.8954,.8346;-.0799,2.2083,-.2377;-3.4681,-2.4363,-.8065;4.5022,-1.2584,-.8035;-.2698,.7805,.0822;-1.4474,.5196,1.0524;1,.1443,.6498;-1.1363,2.7277,-1.1098;.0869,3.0707,.9364;-2.9993,-1.2208,-.4722;3.3849,-1.1195,-.0643;-.5004,.2887,-.8655;-1.1637,.7205,2.0871;-2.3017,1.1484,.8085;1.277,.5845,1.6077;.8444,-.9233,.7964;-.8619,3.731,-1.4452;-2.1183,2.7994,-.6172;-1.2402,2.0905,-1.9902;.8891,2.7026,1.5774;-.8277,3.1614,1.5423;.3636,4.0735,.6028;-3.2697,-3.2651,-.265;-4.042,-2.5221,-1.6347;4.7429,-.6271,-1.5543;5.1096,-2.0448,-.6168; 0.6467935 0.3070384 0.2416287 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= 697 RedAO= T EigKep= 2.93D-06 NBF= 697 NBsUse= 697 1.00D-06 EigRej= -1.00D+00 NBFU= 697 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= 780 777 777 780 780 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1387.18704561633 -1387.23272443309 -0.045678816752 -1387.23262035967 0.000104073415 -1387.23309953217 -0.000479172497 -1387.23311023815 -0.000010705980 -1387.23311349549 -0.000003257343 -1387.23311392580 -0.000000430305 -1387.23311394229 -0.000000016488 -1387.23311394399 -0.000000001705 -1387.23311394407 -0.000000000082 -1387.23311394414 -0.000000000064 -1387.23311394 11 1.383314730342e+03 -5.613435585065e+03 1.673570808846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548513700 LenY= 7547902958 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. PT3493.600S 2024-08-23T01:53:16.000 -88.86033 -88.85764 -19.11540 -19.11379 -14.34402 -14.34228 -14.30953 -10.30963 -10.30781 -10.20940 -10.19850 -10.19613 -10.17693 -10.17631 -7.94590 -7.94303 -5.90925 -5.90639 -5.90571 -5.90283 -5.90099 -5.89814 -1.06093 -1.05825 -0.92380 -0.92274 -0.92048 -0.81456 -0.78726 -0.72783 -0.70012 -0.66728 -0.64402 -0.59906 -0.59166 -0.56281 -0.54252 -0.54125 -0.49292 -0.48804 -0.48146 -0.46716 -0.45630 -0.44493 -0.44115 -0.43630 -0.43047 -0.41662 -0.40430 -0.38886 -0.37888 -0.36511 -0.36141 -0.35022 -0.34215 -0.33895 -0.29581 -0.29476 -0.28401 -0.28376 -0.26114 -0.25217 -0.21803 -0.00539 -0.00413 0.00002 0.00142 0.00395 0.01605 0.01852 0.02245 0.03557 0.03665 0.04127 0.04326 0.04834 0.05696 0.06315 0.06694 0.06915 0.07204 0.07484 0.08109 0.08246 0.08582 0.08992 0.09705 0.09993 0.10651 0.10967 0.11520 0.11947 0.12390 0.12715 0.12938 0.13403 0.14308 0.14790 0.15020 0.15156 0.15953 0.16221 0.16605 0.17154 0.17349 0.17876 0.18239 0.18609 0.18755 0.19322 0.19648 0.19890 0.20101 0.20503 0.20831 0.21400 0.21576 0.22592 0.23128 0.23290 0.23850 0.24255 0.24668 0.25146 0.25871 0.26117 0.26689 0.27006 0.27227 0.27526 0.27873 0.28090 0.28644 0.28790 0.29047 0.29513 0.29901 0.30024 0.30205 0.30667 0.31181 0.31245 0.32395 0.32722 0.32881 0.33647 0.33923 0.34376 0.34634 0.35603 0.36142 0.36366 0.37851 0.38191 0.38670 0.39270 0.39477 0.40127 0.40982 0.41789 0.42561 0.43418 0.43687 0.44429 0.45252 0.45939 0.46760 0.47274 0.47868 0.48257 0.48494 0.48739 0.49254 0.50304 0.51650 0.51760 0.52570 0.52933 0.53574 0.54134 0.54510 0.55487 0.55627 0.55903 0.56394 0.56759 0.57036 0.58666 0.59329 0.59606 0.60067 0.60764 0.61138 0.61851 0.62139 0.63748 0.64009 0.64960 0.65665 0.65883 0.66455 0.66938 0.67739 0.67879 0.68672 0.69459 0.69549 0.70040 0.70412 0.70903 0.71311 0.71691 0.72592 0.73154 0.73812 0.74120 0.75656 0.75987 0.76491 0.76991 0.77595 0.79094 0.79476 0.80025 0.80450 0.80756 0.82110 0.82531 0.83432 0.84539 0.84871 0.85856 0.87006 0.87772 0.88212 0.88527 0.89685 0.90763 0.91659 0.92046 0.93724 0.94599 0.95126 0.96339 0.97154 0.98177 0.98762 0.99165 1.00098 1.00960 1.01131 1.02082 1.02508 1.02825 1.03124 1.04685 1.05185 1.05403 1.06100 1.06617 1.07146 1.08025 1.08611 1.09552 1.09971 1.11535 1.12044 1.12200 1.12731 1.13606 1.14265 1.14620 1.15007 1.16105 1.16676 1.17471 1.17595 1.17846 1.18793 1.19473 1.20971 1.21368 1.21821 1.22324 1.23897 1.24577 1.25135 1.25593 1.26570 1.27301 1.27788 1.28334 1.28665 1.28888 1.30443 1.31841 1.32886 1.33742 1.34084 1.34778 1.36205 1.37082 1.37645 1.38162 1.38677 1.40039 1.40696 1.41695 1.42009 1.42201 1.43577 1.44138 1.44978 1.45845 1.46191 1.47510 1.47611 1.48215 1.49594 1.50300 1.50800 1.51295 1.51579 1.52259 1.53269 1.54512 1.55333 1.55965 1.56719 1.57390 1.58903 1.59612 1.61545 1.62147 1.63954 1.65553 1.66474 1.68431 1.70098 1.70222 1.71485 1.73642 1.75033 1.75402 1.76933 1.77412 1.78915 1.79924 1.81661 1.82013 1.83512 1.85147 1.85767 1.87725 1.88584 1.90624 1.91642 1.91975 1.93270 1.95377 1.96243 1.97133 1.99066 1.99327 2.00688 2.01186 2.02249 2.02346 2.04499 2.05954 2.08597 2.08902 2.09299 2.11577 2.12035 2.12800 2.14956 2.16480 2.17084 2.17904 2.18734 2.20479 2.22642 2.23877 2.24900 2.27570 2.27917 2.28821 2.30127 2.30759 2.34042 2.34109 2.35455 2.37391 2.39804 2.42830 2.45083 2.45619 2.46252 2.48222 2.50250 2.50892 2.53541 2.54202 2.57991 2.59087 2.62402 2.64870 2.67087 2.70910 2.75504 2.76010 2.76921 2.77333 2.78656 2.79606 2.79872 2.82707 2.85158 2.85815 2.86412 2.90717 2.91023 2.92885 2.93202 2.95057 2.96150 2.98281 2.99521 3.01375 3.01869 3.05493 3.06509 3.07216 3.08261 3.09916 3.10244 3.10570 3.11930 3.12839 3.13345 3.14352 3.15585 3.15835 3.16590 3.17486 3.18482 3.20100 3.21551 3.22251 3.22544 3.23496 3.24769 3.25575 3.27516 3.27853 3.29300 3.29855 3.31073 3.32638 3.33728 3.34964 3.38835 3.39600 3.41319 3.42145 3.43896 3.44891 3.47462 3.49415 3.51154 3.51363 3.52898 3.54265 3.56631 3.57264 3.58567 3.59027 3.60137 3.61531 3.62061 3.62570 3.67433 3.68922 3.70171 3.71112 3.71289 3.73272 3.77162 3.77703 3.79394 3.80693 3.83181 3.84549 3.88304 3.90869 3.91853 3.92565 3.93901 3.95414 3.96411 3.97388 3.97985 3.98543 4.00052 4.00904 4.03184 4.05282 4.08241 4.09399 4.09776 4.10827 4.11128 4.13271 4.16257 4.17261 4.18171 4.22658 4.25575 4.28105 4.28700 4.31813 4.32359 4.34471 4.35188 4.36020 4.36969 4.38536 4.39928 4.42643 4.43891 4.44883 4.47026 4.48101 4.48825 4.50373 4.51766 4.54165 4.55288 4.55789 4.59266 4.59807 4.59941 4.60696 4.62508 4.63264 4.63487 4.63799 4.66214 4.69513 4.70018 4.72136 4.74197 4.75529 4.77083 4.78389 4.78397 4.79848 4.81525 4.84206 4.87550 4.89347 4.91786 4.93428 4.94994 4.98203 4.98777 5.03137 5.05469 5.08217 5.08776 5.10829 5.11902 5.12186 5.13078 5.15276 5.19184 5.24138 5.24519 5.26282 5.29216 5.37779 5.39000 5.44464 5.50297 5.50903 5.53007 5.53413 5.54757 5.57363 5.57655 5.59903 5.64579 5.67641 5.72144 5.73862 5.79170 5.81391 5.82302 5.83560 5.85006 5.87230 5.88361 5.91413 5.96534 6.11350 6.11909 6.24968 6.26187 6.29062 6.29377 6.59359 6.61119 6.83942 6.84380 7.12707 7.13536 7.22413 7.22680 7.25353 7.27837 7.28470 7.28562 7.32187 7.33287 7.36462 7.41352 7.44514 7.46199 7.50173 7.55478 7.66145 7.71806 7.75178 7.78073 7.82076 7.87748 7.90175 7.95586 7.98934 7.99612 8.00400 8.02019 8.05477 8.08252 8.12219 8.16798 8.34678 8.36778 8.50341 8.52993 8.60052 10.19775 10.19842 10.49225 10.49645 10.62582 10.63915 10.69264 10.69321 10.77487 10.96933 10.97967 11.20551 11.20733 11.28892 11.33964 14.37340 14.39375 14.42522 14.44188 14.65031 14.65818 14.77726 14.79477 15.03105 15.04397 17.49232 17.50313 17.90802 17.92635 17.97599 18.03098 24.16837 24.34444 24.36960 24.38008 24.49011 25.02048 25.05091 36.02837 36.10030 36.10515 50.39406 50.40115 189.49858 189.53042 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.348539 -0.286665 -0.730146 -0.767939 -0.521347 -0.686555 -0.695030 0.560180 -0.331180 -0.472263 -0.156797 -0.288864 0.895744 0.952497 0.150259 0.199033 0.190991 0.204227 0.211146 0.148997 0.148491 0.162935 0.162693 0.150173 0.156757 0.256746 0.239311 0.256522 0.238622 -0.00000 0.2876 -1.0385 -1.0555 1.5084 -81.4455 -88.4996 -99.4539 12.1379 -12.1822 13.4504 8.3542 1.3001 -9.6543 12.1379 -12.1822 13.4504 125.1331 -32.4011 -7.2307 -61.9906 -88.5628 -70.6505 6.6980 -0.1425 -21.9208 1.5063 -2875.5929 -1558.1464 -554.4508 -1.6305 -234.5498 167.6158 56.2927 0.7986 32.2878 -695.3763 -668.5882 -381.3802 174.1451 22.0020 32.7520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cartap-hydrochloride CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1387.2331139 RMSD=4.031e-09 Dipole=0.4719695,0.0750463,-0.3518603 Quadrupole=-0.6013638,12.5389129,-11.9375491,-2.6196342,-12.2720981,-1.2142992 PG=C01 [X(C7H15N3O2S2)] 0 0.4145171641 -2.4874971154 0.5792420879 0 0.3957414559 2.4569415511 0.1027680743 0 -0.6053893874 -2.7551334986 -1.8838604955 0 2.5319831849 2.0822280082 1.6876519975 0 -2.1268276207 0.6650178931 -0.3530419146 0 1.4059634338 -3.751744696 -1.5310094947 0 2.5341927423 3.9787048723 0.4390121447 0 -0.8617137498 -0.0175704834 -0.0207735977 0 -1.0657732197 -1.4071944602 0.6300177632 0 0.0317527896 0.8344327518 0.882122507 0 -2.8113085443 0.0442242239 -1.4899317285 0 -3.045389607 0.8140462709 0.7801247694 0 0.3406056361 -3.0246432346 -1.1498037617 0 1.9953935373 2.819072569 0.8619939021 0 -0.3416611893 -0.1646118973 -0.9700933303 0 -1.3047359554 -1.3192253101 1.6914608606 0 -1.8748965832 -1.9507617058 0.1457419633 0 -0.4273350957 1.0063975343 1.8556671462 0 0.9853912198 0.3325580841 1.0376504821 0 -3.6469108881 0.6794330147 -1.7943551329 0 -3.2175220112 -0.9545517705 -1.2673862912 0 -2.1255360409 -0.0450884837 -2.3347299495 0 -2.5481301674 1.2983650981 1.6216655571 0 -3.4647111435 -0.1423809907 1.128375584 0 -3.8801564357 1.450867386 0.4780169509 0 2.1834947418 -3.9434777118 -0.9159606353 0 1.4280574591 -4.1201362147 -2.472464639 0 2.094324807 4.5641968265 -0.2565428477 0 3.4307044109 4.259013918 0.8131644049