Gaussian 16 GINC-FUENTE ALCAMI Optimization thiencarbazone-methyl CONF16 water EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 101 101 650 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C12H14N4O7S2)] C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 376.28099999999984 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6333,.1019,-1.7337;3.4508,-1.5928,1.6884;1.8932,-.9711,-2.6673;2.07,1.4433,-2.0592;-5.0706,-1.186,.6322;2.2366,2.6373,1.982;-.3367,-1.9074,-.8444;-2.1952,1.8438,-1.1929;.7109,2.2268,.4033;-.0245,.2331,-1.5459;-2.0562,-.4358,-.6802;-3.9063,.582,-.2544;-2.8862,-1.3873,-.1308;2.2513,-.3447,-.1542;2.84,-1.5597,.0869;2.3049,.5571,.9645;2.9398,-.0075,2.0269;-.7581,-.7916,-1.017;3.0402,-2.7709,-.758;-2.6629,.8053,-.7642;-3.9668,-.7346,.1043;1.664,1.8855,1.06;-4.9533,1.5705,-.1079;-5.0837,-2.5657,1.0204;1.6436,3.9129,2.2471;-.4027,1.1811,-1.531;3.1061,.4218,3.0027;3.7114,-2.5678,-1.5905;3.4808,-3.5751,-.1713;2.0957,-3.1315,-1.1585;-4.5933,2.5152,-.5029;-5.2079,1.705,.9403;-5.8374,1.2743,-.6663;-6.0687,-2.746,1.4378;-4.324,-2.7629,1.7756;-4.9264,-3.2132,.1589;2.2368,4.3542,3.0422;.6115,3.8087,2.5808;1.6815,4.5556,1.3681; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479649/Gau-329632.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479649/" 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 thiencarbazone-methyl CONF16 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 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4459 1.4478 1.6735 1.7539 1.7143 1.6997 1.3041 1.4333 1.3202 1.4315 1.2051 1.217 1.2067 1.3667 1.0208 1.377 1.3875 1.384 1.3623 1.3659 1.4474 1.2841 1.3715 1.4379 1.4903 1.3603 1.4781 1.079 1.0885 1.0887 1.0874 1.0854 1.087 1.0868 1.0849 1.0892 1.0891 1.0857 1.0897 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.2213 107.9787 109.2226 104.5605 109.3988 105.5405 93.4938 116.7783 117.1995 121.0884 116.2001 119.4533 118.9195 112.3078 128.712 107.2613 125.887 126.8462 103.2436 122.3528 123.6479 113.7553 109.526 117.784 132.6853 111.3914 126.7117 121.6613 111.8313 120.318 127.8214 124.1883 121.9942 113.8168 111.3961 110.433 111.2035 107.4853 108.4095 107.762 128.1801 128.4981 103.3217 118.5171 127.6197 113.863 124.1644 111.6443 124.1594 108.5186 110.5824 110.505 108.722 108.6653 109.7946 105.8125 110.8334 110.9035 109.6588 109.6677 109.8835 105.7529 111.3352 111.2118 109.3995 109.3927 109.6569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 63.0324 -137.4751 -169.0474 -9.5549 -53.6803 105.8122 -1.8251 172.1416 -133.9622 40.0045 114.0401 -71.9933 -0.3992 178.9137 0.4564 178.6381 -178.7334 1.1448 179.5988 60.7906 -61.5449 2.7256 -175.2915 178.4528 59.7226 -62.8912 -11.9604 167.7475 -170.7993 8.9086 177.6596 0.2499 0.0821 -179.633 177.0105 -2.7046 179.6236 -0.4686 2.5296 -177.5627 -179.6062 0.4864 -0.4147 179.678 179.5127 -0.3818 0.3312 -179.5633 1.8328 -117.3351 120.8855 -179.132 61.7001 -60.0793 -179.8006 0.0823 174.7675 -4.4055 0.2532 -178.9198 -174.3541 11.1937 0.0788 -174.3734 -113.4868 5.8761 125.4612 65.6323 -175.0048 -55.4197 -0.3807 -178.3936 174.3951 -3.6177 -159.1012 22.8816 26.9696 -151.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 675 A 650 A 1040 675 2773.5895594152 39 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= 650 RedAO= T EigKep= 2.36D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.11D-07 NBFU= 648 Berny optimization. local minimum Step number 36 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00329 0.00555 0.00671 0.00995 0.01066 0.01240 0.01285 0.01380 0.01469 0.01616 0.01654 0.01866 0.01987 0.02104 0.02263 0.02337 0.02413 0.02536 0.02693 0.02921 0.03275 0.03807 0.04627 0.05407 0.07267 0.07372 0.07430 0.07616 0.07887 0.10211 0.10293 0.10750 0.10793 0.10824 0.11210 0.13629 0.14194 0.14678 0.15225 0.15836 0.15922 0.15998 0.16000 0.16005 0.16007 0.16033 0.16069 0.16169 0.16321 0.16773 0.19533 0.22264 0.22639 0.22944 0.23949 0.24310 0.24715 0.24842 0.24883 0.24983 0.25018 0.25030 0.25169 0.25430 0.25593 0.26631 0.27428 0.29195 0.30390 0.32289 0.33184 0.34130 0.34573 0.34851 0.34881 0.34909 0.34969 0.35000 0.35104 0.35134 0.35167 0.35263 0.35351 0.35381 0.35513 0.36042 0.36371 0.37780 0.38172 0.38845 0.40372 0.41241 0.44015 0.44546 0.46902 0.47473 0.49625 0.50876 0.52049 0.53015 0.54870 0.60530 0.66882 0.68021 0.71392 0.87704 0.94937 0.97574 0.98869 1.01719 -4.36446071e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.75682 2.76385 3.21582 3.35737 3.28772 3.25036 2.48627 2.74957 2.53019 2.74125 2.29615 2.31450 2.29922 2.61379 1.93520 2.64836 2.64155 2.64815 2.59287 2.60010 2.75961 2.45338 2.60226 2.73650 2.82751 2.58214 2.79857 2.03987 2.06213 2.06149 2.06086 2.05585 2.05854 2.05896 2.05315 2.06060 2.06043 2.05435 2.06063 2.06031 2.07245 1.88101 1.90537 1.81469 1.92576 1.84965 1.62418 2.03677 2.02990 2.10235 1.98368 2.04656 2.08155 1.95320 2.24801 1.87802 2.19188 2.21326 1.79837 2.12405 2.16231 1.99534 1.90692 2.06983 2.30643 1.94189 2.21843 2.12023 1.95638 2.10563 2.22072 2.16875 2.13175 1.98263 1.93150 1.93086 1.92705 1.89265 1.88319 1.89737 2.23539 2.24254 1.80526 2.06484 2.22843 1.98992 2.15404 1.95161 2.17717 1.87962 1.91552 1.91769 1.91445 1.91552 1.92060 1.83099 1.91614 1.91612 1.93243 1.93215 1.93343 1.83519 1.92028 1.92033 1.93148 1.93060 1.92423 1.15805 -2.56137 -2.91064 -0.34688 -0.88002 1.68374 -0.02018 3.05956 -2.32763 0.75212 2.00143 -1.20201 -0.00375 3.13508 0.00851 3.12017 -3.13665 0.00453 3.13521 1.05819 -1.07129 0.04743 -3.06601 3.12089 1.04051 -1.08294 -0.32271 2.82939 -2.86652 0.28558 3.11215 -0.00115 -0.02971 3.10163 3.07820 -0.07364 -3.14094 0.00210 0.03232 -3.10783 3.14089 -0.00216 0.00759 -3.13545 -3.14028 0.00166 -0.00712 3.13482 -0.04331 -2.12657 2.04246 3.10816 1.02490 -1.08925 -3.14151 -0.00031 3.08363 -0.05470 -0.00163 -3.13996 -3.07585 0.14351 0.00800 -3.05583 -2.02233 0.07583 2.17699 1.11575 -3.06928 -0.96812 -0.01064 -3.11988 3.05824 -0.05100 -2.81954 0.35066 0.40705 -2.70594 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00007 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-0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00031 0.00034 0.00030 0.00034 0.00034 0.00037 0.00006 0.00012 0.00005 0.00012 0.00004 0.00010 0.00007 0.00006 -0.00006 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00005 0.00000 -0.00009 -0.00008 -0.00010 -0.00004 0.00001 -0.00008 -0.00003 0.00011 0.00004 0.00001 -0.00005 0.00009 0.00003 -0.00001 -0.00006 -0.00008 -0.00013 -0.00000 0.00005 -0.00002 0.00003 -0.00002 -0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00003 -0.00004 0.00003 0.00002 -0.00018 -0.00016 -0.00018 -0.00019 -0.00018 -0.00019 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00006 -0.00002 -0.00007 2.75681 2.76384 3.21581 3.35736 3.28773 3.25034 2.48626 2.74961 2.53021 2.74127 2.29616 2.31452 2.29921 2.61380 1.93520 2.64837 2.64154 2.64814 2.59288 2.60012 2.75960 2.45339 2.60227 2.73650 2.82750 2.58214 2.79859 2.03987 2.06213 2.06149 2.06087 2.05586 2.05854 2.05896 2.05315 2.06059 2.06043 2.05435 2.06063 2.06031 2.07246 1.88099 1.90534 1.81469 1.92578 1.84967 1.62419 2.03676 2.02988 2.10235 1.98369 2.04656 2.08156 1.95322 2.24799 1.87801 2.19188 2.21326 1.79835 2.12403 2.16234 1.99534 1.90692 2.06982 2.30644 1.94189 2.21841 2.12025 1.95639 2.10562 2.22073 2.16874 2.13177 1.98263 1.93151 1.93087 1.92705 1.89266 1.88318 1.89736 2.23539 2.24253 1.80526 2.06484 2.22842 1.98993 2.15405 1.95159 2.17717 1.87962 1.91553 1.91769 1.91445 1.91551 1.92061 1.83097 1.91613 1.91610 1.93244 1.93217 1.93345 1.83518 1.92027 1.92033 1.93149 1.93060 1.92425 1.15836 -2.56103 -2.91034 -0.34655 -0.87968 1.68411 -0.02012 3.05969 -2.32757 0.75224 2.00146 -1.20191 -0.00367 3.13515 0.00844 3.12016 -3.13670 0.00450 3.13518 1.05816 -1.07132 0.04748 -3.06601 3.12080 1.04043 -1.08303 -0.32276 2.82940 -2.86660 0.28555 3.11226 -0.00111 -0.02970 3.10158 3.07829 -0.07362 -3.14095 0.00204 0.03224 -3.10796 3.14089 -0.00211 0.00758 -3.13542 -3.14030 0.00163 -0.00712 3.13481 -0.04334 -2.12661 2.04242 3.10811 1.02485 -1.08931 -3.14153 -0.00032 3.08362 -0.05470 -0.00170 -3.14002 -3.07589 0.14346 0.00803 -3.05581 -2.02251 0.07567 2.17681 1.11556 -3.06945 -0.96831 -0.01060 -3.11990 3.05828 -0.05102 -2.81955 0.35060 0.40703 -2.70601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001652 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.582207e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4588 1.4626 1.7017 1.7766 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4963 1.3664 1.4809 1.0795 1.0912 1.0909 1.0906 1.0879 1.0893 1.0896 1.0865 1.0904 1.0903 1.0871 1.0904 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7427 107.7739 109.1695 103.9743 110.3377 105.9769 93.0588 116.6982 116.3047 120.4557 113.6563 117.259 119.2643 111.9104 128.8015 107.6026 125.5853 126.8102 103.0392 121.6993 123.8912 114.3246 109.2587 118.5924 132.1486 111.2623 127.1067 121.48 112.0924 120.6438 127.2381 124.2605 122.1405 113.5963 110.6666 110.6301 110.4119 108.441 107.899 108.7114 128.0783 128.4878 103.4339 118.3068 127.6794 114.0138 123.4174 111.8188 124.7424 107.6941 109.7515 109.8755 109.6902 109.7512 110.0424 104.9082 109.7867 109.7857 110.7201 110.7042 110.7773 105.1489 110.0238 110.0269 110.6658 110.6151 110.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 66.3514 -146.7558 -166.7676 -19.8749 -50.4216 96.4712 -1.1563 175.3001 -133.3633 43.0931 114.6734 -68.8701 -0.2148 179.6271 0.4874 178.7724 -179.717 0.2598 179.6343 60.6298 -61.3802 2.7173 -175.6694 178.8137 59.6168 -62.0476 -18.49 162.112 -164.2395 16.3625 178.3132 -0.066 -1.7023 177.7101 176.3681 -4.2195 -179.9627 0.1203 1.8517 -178.0653 179.9596 -0.1238 0.4352 -179.6483 -179.925 0.0951 -0.4081 179.612 -2.4817 -121.8435 117.0245 178.0845 58.7226 -62.4093 -179.9954 -0.0178 176.6787 -3.134 -0.0936 -179.9063 -176.2333 8.2224 0.4584 -175.086 -115.8709 4.3448 124.7323 63.9278 -175.8566 -55.469 -0.6094 -178.756 175.2244 -2.9222 -161.5475 20.0913 23.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469629151 PCM SMD-Coulomb. 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10.458223 9.338564 10.120958 1.790287 1.789061 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6556,-.582,1.697;-3.4636,-1.0526,-2.146;-1.8933,-1.9269,2.2098;-2.0999,.5625,2.4919;5.0259,-.6346,-1.2297;-2.1968,3.063,-1.0808;.3766,-2.1342,.1444;2.0817,1.4618,1.604;-.774,2.1793,.4232;.0274,-.3648,1.5689;2.0207,-.5604,.3841;3.801,.6821,.2218;2.8846,-1.2394,-.4858;-2.2908,-.468,.0418;-2.8763,-1.5457,-.5844;-2.3112,.7553,-.7329;-2.9293,.569,-1.9371;.7623,-1.1034,.6592;-3.0744,-2.9671,-.161;2.5763,.643,.8391;3.9186,-.4564,-.5419;-1.6781,2.0468,-.3802;4.7934,1.7432,.3692;5.1105,-1.8468,-2.0299;-1.5803,4.3611,-.8829;.3326,.5961,1.7484;-3.0702,1.2997,-2.7191;-3.7302,-3.0218,.7095;-3.5222,-3.5495,-.9674;-2.1199,-3.42,.1094;4.3669,2.5074,1.0155;5.0211,2.1723,-.6058;5.6999,1.3423,.8217;6.0824,-1.7958,-2.5128;4.3112,-1.8561,-2.7716;5.0473,-2.7217,-1.3823;-2.1195,5.0354,-1.5435;-.5251,4.3185,-1.1544;-1.6903,4.6722,.1563; 0.2727959 0.1321482 0.1189055 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 2.30415621e+00 1.21993045e+00 -4.09363948e+00 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 16 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000308609 -0.003232912 0.007376761 0.007428938 -0.010291093 0.009392544 0.003883457 -0.011622623 -0.010987888 0.004402023 0.016036539 -0.006066224 -0.010615422 0.003261229 0.003030413 0.009190798 0.002791668 0.009193776 0.006558187 -0.017338935 0.002858128 0.006043931 0.013686967 -0.005550958 -0.014014010 0.006793299 -0.008403478 -0.003658355 0.005704755 -0.006426886 0.007431670 0.000244657 -0.002637808 -0.004964728 0.003918991 0.000881469 0.003645147 -0.017076560 0.002640834 0.000994074 -0.000017798 0.001140570 0.000000538 -0.004930123 -0.006660719 -0.002554689 0.004391867 -0.000626894 0.000907265 0.005791402 0.007623684 -0.002413850 0.007061246 -0.000998793 0.000577135 -0.003661019 -0.001387752 -0.002316923 0.000930032 0.000355658 -0.005369066 0.002366261 0.001394867 0.005152855 -0.011785356 -0.001115192 -0.005161194 0.006104894 0.000256276 -0.001887075 -0.011417344 0.003733100 -0.003440645 0.011069539 0.003563127 -0.000423676 0.001793946 0.002040703 -0.000524751 0.001155656 -0.000103081 0.000202569 0.001596048 -0.001992789 0.000785026 -0.001279326 0.001438684 -0.002073348 0.000856341 -0.001579404 0.002235299 0.001073654 -0.001106062 -0.000212534 -0.001031801 0.002227825 -0.001318996 -0.001900759 -0.000778274 -0.001795803 0.000969951 0.000359615 0.001717866 0.001306462 0.000748036 0.000563270 0.000504368 -0.002117801 0.001533554 -0.000315847 0.001069952 -0.001091994 -0.002321894 -0.000640328 0.000274848 -0.001186379 -0.002145689 0.017338935 0.005499160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2008.07676206586 -2008.07677979225 -0.000017726388 -2008.07677916137 0.000000630884 -2008.07678019629 -0.000001034927 -2008.07678020315 -0.000000006860 -2008.07678020589 -0.000000002737 -2008.07678020593 -0.000000000037 -2008.07678020576 0.000000000171 -2008.07678020596 -0.000000000207 -2008.07678021 9 2.002424520313e+03 -1.025088833092e+04 3.480070976324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323696958 LenY= 11323240658 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) PT132254.700S Mon Sep 9 07:40:37 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.618881 -0.206547 -0.212743 -0.301093 -0.229154 -0.110482 -0.330428 -0.452711 -0.322753 -0.410889 -0.195475 -0.389396 -0.126587 -0.431162 0.442624 -0.402661 -0.055149 0.196882 -0.229729 0.294111 0.355518 0.202045 -0.210283 -0.221540 -0.228035 0.408384 0.232643 0.210632 0.173643 0.197609 0.200042 0.204797 0.202714 0.195074 0.188575 0.189179 0.183109 0.186780 0.183576 -0.00000 -89.10490 -88.90730 -19.19555 -19.18385 -19.14890 -19.14837 -19.13570 -19.13337 -19.13179 -14.42241 -14.39651 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18030 -8.16527 -7.99351 -6.12852 -6.12765 -6.12621 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12692 -1.11260 -1.08951 -1.05004 -1.04411 -1.03936 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76480 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59293 -0.58720 -0.57877 -0.54885 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49739 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38017 -0.37139 -0.36522 -0.36079 -0.35486 -0.34776 -0.34388 -0.33115 -0.32387 -0.31938 -0.31399 -0.30845 -0.30495 -0.28877 -0.26755 -0.25521 -0.06344 -0.05515 -0.04191 -0.01126 -0.00260 0.00816 0.01564 0.01807 0.02312 0.02399 0.02778 0.03076 0.03177 0.03545 0.03676 0.03811 0.04126 0.04675 0.04830 0.05154 0.05366 0.05570 0.06176 0.06276 0.06611 0.07067 0.07443 0.07890 0.08082 0.08218 0.08635 0.08897 0.09201 0.09328 0.09542 0.10015 0.10955 0.11209 0.11338 0.11641 0.11859 0.12257 0.12637 0.12853 0.13227 0.13463 0.14031 0.14075 0.14314 0.14602 0.14724 0.15353 0.15485 0.15770 0.16267 0.16433 0.16653 0.17011 0.17181 0.17650 0.17882 0.18321 0.18596 0.18811 0.19185 0.19403 0.19530 0.20036 0.20341 0.20844 0.20974 0.21323 0.21529 0.21888 0.22230 0.22475 0.22725 0.23260 0.23462 0.23711 0.23928 0.24149 0.24325 0.25150 0.25233 0.25587 0.25953 0.26180 0.26385 0.26785 0.26873 0.27278 0.27701 0.27807 0.28211 0.28520 0.29040 0.29363 0.29471 0.29955 0.30114 0.30553 0.31098 0.31267 0.31532 0.31579 0.32055 0.32465 0.32876 0.32947 0.33058 0.33436 0.34130 0.34461 0.35041 0.35228 0.35482 0.35848 0.36394 0.36631 0.36777 0.37339 0.37904 0.38012 0.38706 0.38926 0.39612 0.39716 0.40284 0.40606 0.40982 0.41624 0.42340 0.42646 0.43073 0.43395 0.44019 0.44587 0.44763 0.45241 0.45313 0.46750 0.46875 0.47250 0.48239 0.49157 0.49510 0.50230 0.50721 0.51239 0.51453 0.52670 0.53251 0.53426 0.53878 0.54946 0.55851 0.56393 0.56961 0.57885 0.58053 0.59284 0.59855 0.60213 0.60744 0.61254 0.61451 0.62029 0.63091 0.63182 0.64116 0.64374 0.65772 0.66443 0.67024 0.67316 0.68196 0.68533 0.69194 0.69704 0.70377 0.70673 0.71862 0.71972 0.72295 0.73117 0.73505 0.73724 0.74256 0.74554 0.75501 0.75769 0.76149 0.77900 0.78356 0.79078 0.79628 0.81341 0.82021 0.83198 0.84026 0.84634 0.85446 0.86760 0.87203 0.87619 0.88574 0.89007 0.90128 0.91308 0.91931 0.92450 0.93842 0.94492 0.95147 0.95372 0.96378 0.96897 0.97652 0.98801 0.99426 1.00568 1.01290 1.01698 1.01989 1.02707 1.03595 1.04032 1.04561 1.05095 1.05545 1.05909 1.07782 1.08597 1.09076 1.10925 1.12330 1.12625 1.12722 1.13782 1.14421 1.14844 1.15946 1.16116 1.17125 1.17554 1.18722 1.19250 1.20427 1.20497 1.21119 1.21363 1.22314 1.22785 1.22970 1.24022 1.24889 1.26129 1.27446 1.28411 1.28779 1.29675 1.31043 1.31706 1.31796 1.32884 1.33084 1.34521 1.34790 1.36630 1.37726 1.37941 1.40826 1.41746 1.42731 1.43107 1.43895 1.44278 1.44858 1.45409 1.45708 1.46690 1.47547 1.47818 1.48247 1.48424 1.52224 1.54163 1.54339 1.54598 1.55607 1.56659 1.57898 1.58363 1.59337 1.59963 1.60488 1.61225 1.61958 1.63486 1.64902 1.65689 1.66584 1.67134 1.68079 1.68506 1.69705 1.70260 1.70900 1.71652 1.72312 1.73308 1.73661 1.74037 1.75354 1.76642 1.76901 1.78094 1.78688 1.79615 1.80318 1.82335 1.83158 1.83845 1.85213 1.85703 1.85993 1.87226 1.88289 1.89378 1.92200 1.95067 1.95449 1.96403 1.97733 1.98272 1.98793 1.99522 2.00286 2.02407 2.03426 2.04903 2.05456 2.06183 2.06468 2.08640 2.10015 2.10546 2.10924 2.11356 2.12078 2.12990 2.13939 2.14790 2.16479 2.18123 2.18911 2.20300 2.20649 2.21951 2.23567 2.25985 2.28106 2.32379 2.37927 2.38112 2.42006 2.43209 2.43811 2.44048 2.45215 2.45937 2.47542 2.48168 2.50040 2.50468 2.51727 2.52912 2.53218 2.54077 2.54434 2.54607 2.54934 2.55437 2.56187 2.57012 2.58452 2.58744 2.60568 2.63027 2.63453 2.63856 2.65704 2.67051 2.67887 2.70087 2.71078 2.72734 2.73937 2.75676 2.77933 2.79551 2.79791 2.80413 2.81027 2.81700 2.82064 2.82392 2.83169 2.83773 2.84982 2.85856 2.87825 2.88187 2.89001 2.89399 2.89745 2.90062 2.92052 2.92755 2.93952 2.94936 2.95653 2.98397 2.99458 3.00508 3.01584 3.02887 3.03742 3.04538 3.04835 3.05936 3.08750 3.09915 3.11020 3.12657 3.16846 3.17295 3.19339 3.21548 3.22124 3.22252 3.23191 3.25188 3.32340 3.33684 3.34596 3.36183 3.36962 3.39645 3.42113 3.44052 3.46779 3.50547 3.54512 3.55413 3.57338 3.58621 3.59664 3.60089 3.65221 3.67759 3.71694 3.74601 3.75621 3.78000 3.78687 3.80247 3.81089 3.83045 3.83707 3.84192 3.84683 3.93846 3.94396 3.96828 3.97903 4.00135 4.04161 4.04238 4.05816 4.06067 4.11221 4.17570 4.27464 4.33146 4.41190 4.55078 4.67819 4.79332 4.95286 4.97815 5.00704 5.05312 5.05580 5.05953 5.07258 5.09382 5.10513 5.11117 5.12215 5.16623 5.21933 5.27183 5.30949 5.34671 5.34882 5.37882 5.48688 5.63623 5.74752 5.83877 5.85807 5.90011 7.98975 8.19457 17.27101 17.36747 17.43540 17.46163 17.50995 17.56552 23.55303 23.76308 23.82165 23.85168 23.85660 23.86830 23.91446 23.92374 23.94478 23.96269 24.03932 24.09804 35.45505 35.51127 35.56933 35.65081 49.87676 49.89146 49.92359 49.93567 50.01164 50.02056 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582767 -0.195339 -0.225738 -0.299746 -0.239387 -0.130931 -0.327594 -0.436600 -0.334217 -0.330186 -0.119317 -0.372666 -0.176339 -0.454076 0.476867 -0.383533 -0.092899 0.149375 -0.235835 0.230922 0.355399 0.246464 -0.208412 -0.218246 -0.223730 0.389280 0.236008 0.211558 0.177525 0.199381 0.200314 0.202620 0.205130 0.197845 0.191579 0.192351 0.185504 0.188950 0.184951 -0.00000 2.53800986e+00 1.39988321e+00 -4.30238672e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4510 3.5581 -10.9356 13.1857 -105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149 33.7893 -8.0803 -25.7090 0.3015 9.5155 -2.8149 243.6086 102.7459 -73.7007 -6.4562 -26.2754 -89.0545 42.6401 3.0527 -54.5061 17.5218 -6570.3502 -2583.3470 -1916.5179 -11.6478 -156.7825 -107.8736 -58.7459 33.9502 1.1570 -1508.6482 -1479.2163 -822.1443 132.0570 4.0739 -112.0140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2008.0767802 5.147E-9 5.111E-6 24.7547578,-8.7993288,-15.9554289,-1.9365932,7.818319,5.7848966 C01 [X(C12H14N4O7S2)] -2.681008 -0.1416664 4.4388991 0.000005865 0.000003982 0.000000968 0.000005043 0.000006707 0.000003417 -0.000000382 0.000004225 0.000006137 -0.000001586 -0.000000268 0.000001823 0.000004347 0.000007616 -0.000007511 0.000006498 0.000002750 0.000002356 0.000004530 -0.000002785 -0.000000479 -0.000000473 0.000000309 -0.000005639 0.000001913 0.000001452 -0.000001977 0.000000023 -0.000003414 -0.000005954 -0.000000370 0.000000669 -0.000004844 -0.000008826 0.000003788 -0.000010339 0.000005780 -0.000012504 0.000000739 0.000002888 0.000008243 -0.000001224 -0.000000547 -0.000004318 -0.000003065 0.000004936 0.000001323 0.000006809 -0.000004534 0.000002797 -0.000000015 -0.000002928 0.000004419 0.000008523 0.000007664 0.000009868 0.000005868 0.000007009 -0.000005249 0.000008809 -0.000005780 -0.000007833 0.000004671 -0.000013565 -0.000004093 -0.000003925 0.000002008 -0.000009450 -0.000000043 0.000004188 -0.000017821 0.000002283 -0.000012771 0.000008781 0.000001091 -0.000001799 0.000000451 -0.000002309 -0.000003029 0.000006574 0.000000479 0.000000913 0.000004641 0.000002816 0.000003756 0.000005980 0.000004230 0.000002256 0.000001206 0.000002501 -0.000003272 -0.000004554 -0.000004247 -0.000002315 -0.000004192 -0.000002535 -0.000001530 -0.000006543 -0.000002942 0.000003189 -0.000004080 -0.000001692 0.000002328 -0.000002994 -0.000001335 0.000003759 -0.000003645 -0.000001280 -0.000005727 0.000002738 -0.000001077 -0.000004215 0.000002304 -0.000000612 -0.000005246 0.000002920 -0.000000478 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6966,.0484,-1.8103;3.4292,-1.6109,1.7259;1.9894,-1.0493,-2.7255;2.1221,1.3997,-2.1737;-5.0458,-1.1109,.7208;2.0555,2.5967,2.0202;-.3199,-1.9722,-.9154;-2.1057,1.8634,-1.1773;.6971,2.2207,.265;.005,.1731,-1.673;-2.0079,-.4445,-.6822;-3.8307,.6356,-.1815;-2.8694,-1.3901,-.1097;2.2893,-.3704,-.1886;2.8945,-1.5799,.0707;2.2522,.5327,.9428;2.8479,-.0228,2.0399;-.7266,-.8388,-1.0782;3.1482,-2.7798,-.7864;-2.5913,.8284,-.7377;-3.9292,-.6923,.165;1.5862,1.8537,1.0101;-4.8531,1.6636,-.007;-5.1098,-2.5197,1.0789;1.4022,3.8737,2.2365;-.3267,1.1327,-1.5392;2.9469,.4153,3.0215;3.8254,-2.532,-1.6054;3.5956,-3.5834,-.1998;2.2153,-3.1412,-1.2205;-4.4365,2.6066,-.3546;-5.1171,1.7451,1.0467;-5.7354,1.412,-.5947;-6.0938,-2.6515,1.5202;-4.328,-2.7525,1.8025;-5.0034,-3.1332,.1838;1.9039,4.3072,3.0979;.3428,3.7206,2.4448;1.5262,4.5098,1.3597; Gaussian 16 GINC-FUENTE ALCAMI Optimization thiencarbazone-methyl CONF16 water EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6966,.0484,-1.8103;3.4292,-1.6109,1.7259;1.9894,-1.0493,-2.7255;2.1221,1.3997,-2.1737;-5.0458,-1.1109,.7208;2.0555,2.5967,2.0202;-.3199,-1.9722,-.9154;-2.1057,1.8634,-1.1773;.6971,2.2207,.265;.005,.1731,-1.673;-2.0079,-.4445,-.6822;-3.8307,.6356,-.1815;-2.8694,-1.3901,-.1097;2.2893,-.3704,-.1886;2.8945,-1.5799,.0707;2.2522,.5327,.9428;2.8479,-.0228,2.0399;-.7266,-.8388,-1.0782;3.1482,-2.7798,-.7864;-2.5913,.8284,-.7377;-3.9292,-.6923,.165;1.5862,1.8537,1.0101;-4.8531,1.6636,-.007;-5.1098,-2.5197,1.0789;1.4022,3.8737,2.2365;-.3267,1.1327,-1.5392;2.9469,.4153,3.0215;3.8254,-2.532,-1.6054;3.5956,-3.5834,-.1998;2.2153,-3.1412,-1.2205;-4.4365,2.6066,-.3546;-5.1171,1.7451,1.0467;-5.7354,1.412,-.5947;-6.0938,-2.6515,1.5202;-4.328,-2.7525,1.8025;-5.0034,-3.1332,.1838;1.9039,4.3072,3.0979;.3428,3.7206,2.4448;1.5262,4.5098,1.3597; Optimization thiencarbazone-methyl CONF16 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 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4588 1.4626 1.7017 1.7766 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4963 1.3664 1.4809 1.0795 1.0912 1.0909 1.0906 1.0879 1.0893 1.0896 1.0865 1.0904 1.0903 1.0871 1.0904 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7427 107.7739 109.1695 103.9743 110.3377 105.9769 93.0588 116.6982 116.3047 120.4557 113.6563 117.259 119.2643 111.9104 128.8015 107.6026 125.5853 126.8102 103.0392 121.6993 123.8912 114.3246 109.2587 118.5924 132.1486 111.2623 127.1067 121.48 112.0924 120.6438 127.2381 124.2605 122.1405 113.5963 110.6666 110.6301 110.4119 108.441 107.899 108.7114 128.0783 128.4878 103.4339 118.3068 127.6794 114.0138 123.4174 111.8188 124.7424 107.6941 109.7515 109.8755 109.6902 109.7512 110.0424 104.9082 109.7867 109.7857 110.7201 110.7042 110.7773 105.1489 110.0238 110.0269 110.6658 110.6151 110.2504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 66.3514 -146.7558 -166.7676 -19.8749 -50.4216 96.4712 -1.1563 175.3001 -133.3633 43.0931 114.6734 -68.8701 -0.2148 179.6271 0.4874 178.7724 -179.717 0.2598 179.6343 60.6298 -61.3802 2.7173 -175.6694 178.8137 59.6168 -62.0476 -18.49 162.112 -164.2395 16.3625 178.3132 -0.066 -1.7023 177.7101 176.3681 -4.2195 -179.9627 0.1203 1.8517 -178.0653 179.9596 -0.1238 0.4352 -179.6483 -179.925 0.0951 -0.4081 179.612 -2.4817 -121.8435 117.0245 178.0845 58.7226 -62.4093 -179.9954 -0.0178 176.6787 -3.134 -0.0936 -179.9063 -176.2333 8.2224 0.4584 -175.086 -115.8709 4.3448 124.7323 63.9278 -175.8566 -55.469 -0.6094 -178.756 175.2244 -2.9222 -161.5475 20.0913 23.3224 -155.0388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00152 0.00263 0.00302 0.00372 0.00379 0.00410 0.00451 0.00752 0.00797 0.01018 0.01074 0.01232 0.01533 0.01841 0.02035 0.02127 0.02479 0.02830 0.03274 0.03804 0.04151 0.04764 0.05039 0.05491 0.05549 0.05623 0.05873 0.05932 0.07361 0.08131 0.08208 0.08227 0.08240 0.09923 0.10300 0.10906 0.11572 0.12182 0.12449 0.12528 0.13036 0.13831 0.14545 0.14677 0.15435 0.16035 0.16391 0.16986 0.18072 0.18134 0.18515 0.18600 0.18665 0.18774 0.18813 0.19087 0.19229 0.19860 0.20008 0.21065 0.21814 0.22041 0.22905 0.23604 0.23789 0.23922 0.24319 0.25021 0.25569 0.27370 0.28144 0.30357 0.30937 0.31321 0.33022 0.33327 0.33466 0.33891 0.34050 0.34078 0.34217 0.34399 0.34453 0.34661 0.34757 0.35150 0.35513 0.35693 0.35801 0.36343 0.36756 0.37041 0.37731 0.38689 0.40579 0.41327 0.42710 0.44698 0.45104 0.48436 0.49336 0.52463 0.55963 0.56821 0.58713 0.60413 0.71792 0.74851 0.80814 0.82023 Angle between quadratic step and forces= 82.41 degrees. 1 2 3 0.00106497 0.00000134 0.00000000 0.00000129 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.75682 2.76385 3.21582 3.35737 3.28772 3.25036 2.48627 2.74957 2.53019 2.74125 2.29615 2.31450 2.29922 2.61379 1.93520 2.64836 2.64155 2.64815 2.59287 2.60010 2.75961 2.45338 2.60226 2.73650 2.82751 2.58214 2.79857 2.03987 2.06213 2.06149 2.06086 2.05585 2.05854 2.05896 2.05315 2.06060 2.06043 2.05435 2.06063 2.06031 2.07245 1.88101 1.90537 1.81469 1.92576 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-0.00003 -0.00008 -0.00019 -0.00003 -0.00014 0.00012 0.00022 -0.00047 -0.00036 -0.00018 -0.00021 0.00042 0.00038 0.00344 0.00335 0.00333 0.00275 0.00266 0.00263 0.00005 0.00009 0.00006 -0.00001 -0.00005 -0.00012 -0.00010 -0.00013 0.00001 -0.00003 -0.00061 -0.00055 -0.00059 -0.00053 -0.00048 -0.00051 0.00004 -0.00002 0.00007 0.00001 -0.00021 -0.00028 -0.00024 -0.00031 2.75682 2.76385 3.21583 3.35737 3.28773 3.25034 2.48626 2.74961 2.53022 2.74127 2.29616 2.31451 2.29921 2.61379 1.93520 2.64837 2.64154 2.64814 2.59288 2.60011 2.75960 2.45339 2.60227 2.73650 2.82749 2.58213 2.79857 2.03987 2.06212 2.06148 2.06088 2.05585 2.05856 2.05894 2.05315 2.06059 2.06043 2.05434 2.06063 2.06031 2.07245 1.88097 1.90533 1.81470 1.92579 1.84969 1.62418 2.03675 2.02990 2.10234 1.98370 2.04655 2.08156 1.95322 2.24799 1.87801 2.19192 2.21323 1.79836 2.12402 2.16236 1.99533 1.90692 2.06981 2.30645 1.94190 2.21842 2.12024 1.95638 2.10565 2.22071 2.16874 2.13177 1.98263 1.93153 1.93086 1.92703 1.89268 1.88318 1.89736 2.23538 2.24254 1.80526 2.06483 2.22843 1.98992 2.15404 1.95159 2.17718 1.87962 1.91565 1.91759 1.91447 1.91547 1.92061 1.83097 1.91613 1.91610 1.93244 1.93218 1.93345 1.83518 1.92028 1.92033 1.93149 1.93060 1.92425 1.15844 -2.56096 -2.91027 -0.34649 -0.87959 1.68419 -0.02003 3.05983 -2.32748 0.75239 2.00154 -1.20178 -0.00368 3.13521 0.00844 3.12016 -3.13679 0.00443 3.13510 1.05808 -1.07140 0.04755 -3.06596 3.12085 1.04047 -1.08298 -0.32280 2.82934 -2.86664 0.28550 3.11218 -0.00108 -0.02965 3.10164 3.07821 -0.07368 -3.14102 0.00191 0.03229 -3.10796 3.14100 -0.00194 0.00713 -3.13581 -3.14046 0.00145 -0.00671 3.13520 -0.03987 -2.12322 2.04579 3.11091 1.02756 -1.08661 -3.14146 -0.00022 3.08368 -0.05471 -0.00168 -3.14008 -3.07595 0.14337 0.00801 -3.05585 -2.02294 0.07528 2.17640 1.11522 -3.06975 -0.96863 -0.01059 -3.11990 3.05832 -0.05099 -2.81974 0.35038 0.40681 -2.70625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.007075 0.001065 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.696412e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.3469905094 39 39 39 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 -0.0472940601 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.273127 0.000000 1.458846 4.712096 0.000000 1.462566 5.096959 2.513839 0.000000 7.294595 8.549063 7.834266 8.127760 0.000000 4.614707 4.435943 5.984959 4.361928 8.115628 0.000000 2.991596 4.600340 3.075869 4.349230 5.074813 5.927505 0.000000 4.260625 7.150849 5.258403 4.368358 4.592733 5.298824 4.239013 0.000000 3.166189 4.927448 4.615835 2.941413 6.654982 2.251090 4.473028 3.172348 0.000000 1.701740 5.143969 2.557307 2.497417 5.735009 4.870121 2.298212 2.749185 2.902994 0.000000 3.903698 6.059791 4.529833 4.762590 3.411988 5.749995 2.288571 2.362395 3.913719 2.327014 0.000000 5.792130 7.835220 6.571463 6.323626 2.311054 6.583342 4.434485 2.339753 4.817969 4.141383 2.177105 0.000000 5.080308 6.564336 5.528698 6.079284 2.346201 6.684716 2.736415 3.508253 5.089018 3.626262 1.401450 2.243333 0.000000 1.776642 2.550210 2.643261 2.664913 7.428276 3.706391 3.146709 5.028270 3.074834 2.777903 4.326037 6.202090 5.259069 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5.682901 3.395980 2.543728 5.693115 4.526360 3.166910 1.956996 2.342476 1.024065 2.459334 3.790548 3.856562 3.305598 4.508422 3.629236 4.921764 2.063818 5.286717 2.421425 4.383258 3.267730 4.808079 6.562940 4.975755 0.000000 5.004384 2.452826 6.007496 5.351587 8.456167 2.560461 5.645498 6.727281 3.989951 5.545435 6.245502 7.499587 6.847875 3.369636 3.562428 2.194855 1.079451 5.645868 4.974867 6.706267 7.527775 2.822477 8.459937 8.791974 3.868237 5.659660 0.000000 3.351356 3.478942 2.612240 4.322230 9.280573 6.525402 4.239410 7.394611 5.989332 4.681567 6.263917 8.406890 6.954188 3.006525 2.140580 4.284866 4.532056 4.885211 1.091235 7.295106 8.164053 5.575712 9.771029 9.329657 7.852660 5.538395 5.555706 0.000000 4.403367 2.761761 3.921853 5.558652 9.035255 6.745006 4.294121 7.945352 6.504271 5.401326 6.440867 8.541094 6.827533 3.468462 2.139865 4.478030 4.272437 5.194832 1.090892 7.617848 8.069344 5.921490 9.947310 8.862885 8.145907 6.278576 5.175669 1.770300 0.000000 3.284854 3.535154 2.586925 4.640772 7.785587 6.591826 2.808378 6.612055 5.767325 4.009356 5.039595 7.204009 5.491316 2.957678 2.136894 4.263680 4.555812 3.738479 1.090562 6.252568 6.758082 5.506418 8.632553 7.702638 7.862658 4.982944 5.583816 1.763980 1.772759 0.000000 6.802891 9.164345 7.763992 6.912440 3.917547 6.912739 6.182745 2.581061 5.185281 5.233311 3.913397 2.069256 4.299903 7.357083 8.452882 7.122044 8.106196 5.114490 9.312769 2.591053 3.377886 6.221108 1.087909 5.365318 6.512256 4.523990 8.409241 9.809603 10.141784 8.833696 0.000000 7.580754 9.206672 8.517066 7.930710 2.875406 7.288244 6.378181 3.745435 5.885755 6.008655 4.177365 2.096276 4.027256 7.800993 8.728885 7.469072 8.219065 5.519799 9.599458 3.225522 2.851235 6.704223 1.089333 4.264933 6.960379 5.478112 8.408128 10.261299 10.288747 9.098379 1.780109 0.000000 7.653284 9.925376 8.382818 8.014645 2.927586 8.302967 6.394017 3.703772 6.539924 5.970808 4.165188 2.097988 4.037434 8.230296 9.158020 8.181633 9.092480 5.512541 9.824782 3.201043 2.875355 7.508398 1.089553 4.318572 8.063522 5.497681 9.457976 10.391594 10.591434 9.183551 1.780957 1.785301 0.000000 8.892265 9.581891 9.269938 9.877162 2.027535 9.705917 6.303330 6.600427 8.451681 7.441177 5.139685 4.338528 3.826849 8.854352 9.167280 8.951433 9.334579 6.232526 9.526319 5.429184 3.218795 8.918461 4.742579 1.086481 9.963985 7.545852 9.664058 10.400653 9.884921 8.763146 5.823152 4.528657 4.594913 0.000000 7.562652 7.841165 7.957024 8.640320 2.092900 8.331316 4.905250 5.926566 7.235263 6.278061 4.108983 3.957636 2.764142 7.309431 7.519267 7.404791 7.681264 4.993101 7.911816 4.721453 2.661735 7.538075 4.801233 1.090421 8.770972 6.501739 8.027827 8.839714 8.214874 7.218406 5.777931 4.628428 5.006992 1.791026 0.000000 7.680461 8.706605 7.855361 8.768002 2.092824 9.275375 4.948927 5.934210 7.820941 6.282051 4.117337 3.963898 2.771056 7.807393 8.050025 8.164487 8.646580 5.014765 8.216736 4.728860 2.666866 8.305086 4.802913 1.090334 9.712959 6.560356 9.157109 9.028318 8.619374 7.354079 5.792761 4.955330 4.669078 1.790784 1.794814 0.000000 6.501646 6.263612 7.912787 6.024277 9.127175 2.027384 7.777105 6.350368 3.719620 6.592303 7.222855 7.557842 8.095212 5.729749 6.693557 4.360414 4.556282 7.130369 8.176961 6.857157 8.223283 3.237274 7.892174 9.993762 1.087113 6.046217 4.030012 8.519846 8.717790 8.615437 7.417083 7.750229 8.965312 10.718047 9.505512 10.562347 0.000000 5.781365 6.202177 7.224664 5.466609 7.439965 2.092023 6.643674 4.750234 2.669659 5.445685 5.714169 5.816627 6.554618 5.240226 6.343718 4.008080 4.522430 5.860409 7.782444 5.205972 6.551457 2.662669 6.102500 8.398695 1.090439 4.797769 4.247226 8.223560 8.421632 8.001618 5.649795 5.972262 7.177284 9.104337 8.008144 8.981600 1.790974 0.000000 5.475592 6.420123 6.914255 4.744798 8.671308 2.091934 7.113378 5.160502 2.669396 5.506175 6.418992 6.788280 7.502575 5.176464 6.373211 4.064276 4.770109 6.294965 7.770142 5.908042 7.632193 2.679690 7.117867 9.671023 1.090270 4.820991 4.641655 7.978982 8.497939 8.103737 6.489617 7.202388 8.133081 10.458223 9.338564 10.120958 1.790287 1.789061 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6556,-.582,1.697;-3.4636,-1.0526,-2.146;-1.8933,-1.9269,2.2098;-2.0999,.5625,2.4919;5.0259,-.6346,-1.2297;-2.1968,3.063,-1.0808;.3766,-2.1342,.1444;2.0817,1.4618,1.604;-.774,2.1793,.4232;.0274,-.3648,1.5689;2.0207,-.5604,.3841;3.801,.6821,.2218;2.8846,-1.2394,-.4858;-2.2908,-.468,.0418;-2.8763,-1.5457,-.5844;-2.3112,.7553,-.7329;-2.9293,.569,-1.9371;.7623,-1.1034,.6592;-3.0744,-2.9671,-.161;2.5763,.643,.8391;3.9186,-.4564,-.5419;-1.6781,2.0468,-.3802;4.7934,1.7432,.3692;5.1105,-1.8468,-2.0299;-1.5803,4.3611,-.8829;.3326,.5961,1.7484;-3.0702,1.2997,-2.7191;-3.7302,-3.0218,.7095;-3.5222,-3.5495,-.9674;-2.1199,-3.42,.1094;4.3669,2.5074,1.0155;5.0211,2.1723,-.6058;5.6999,1.3423,.8217;6.0824,-1.7958,-2.5128;4.3112,-1.8561,-2.7716;5.0473,-2.7217,-1.3823;-2.1195,5.0354,-1.5435;-.5251,4.3185,-1.1544;-1.6903,4.6722,.1563; 0.2727959 0.1321482 0.1189055 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678020576 -2008.07678020588 -0.000000000120 -2008.07678021 2 2.002424522124e+03 -1.025088833343e+04 3.480070977026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323696958 LenY= 11323240658 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.52D-14 1.00D-09 XBig12= 2.28D+02 4.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.52D-14 1.00D-09 XBig12= 6.03D+01 1.39D+00. 117 vectors produced by pass 2 Test12= 5.52D-14 1.00D-09 XBig12= 5.63D-01 6.38D-02. 117 vectors produced by pass 3 Test12= 5.52D-14 1.00D-09 XBig12= 5.15D-03 5.53D-03. 117 vectors produced by pass 4 Test12= 5.52D-14 1.00D-09 XBig12= 2.15D-05 2.75D-04. 108 vectors produced by pass 5 Test12= 5.52D-14 1.00D-09 XBig12= 4.05D-08 9.80D-06. 61 vectors produced by pass 6 Test12= 5.52D-14 1.00D-09 XBig12= 6.23D-11 9.41D-07. 5 vectors produced by pass 7 Test12= 5.52D-14 1.00D-09 XBig12= 9.47D-14 4.33D-08. 2 vectors produced by pass 8 Test12= 5.52D-14 1.00D-09 XBig12= 1.49D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 761 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.635 36.589 350.577 9.507 25.261 303.214 329.866 39.659 376.478 20.984 33.651 336.867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43666.500S Mon Sep 9 09:13:02 2024 -89.10490 -88.90730 -19.19555 -19.18385 -19.14890 -19.14837 -19.13570 -19.13337 -19.13179 -14.42241 -14.39651 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18030 -8.16527 -7.99351 -6.12852 -6.12765 -6.12621 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12692 -1.11260 -1.08951 -1.05004 -1.04411 -1.03936 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76480 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59293 -0.58720 -0.57877 -0.54885 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49739 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 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2.14790 2.16479 2.18123 2.18911 2.20300 2.20649 2.21951 2.23567 2.25985 2.28106 2.32379 2.37927 2.38112 2.42006 2.43209 2.43811 2.44048 2.45215 2.45937 2.47542 2.48168 2.50040 2.50468 2.51727 2.52912 2.53218 2.54077 2.54434 2.54607 2.54934 2.55437 2.56187 2.57012 2.58452 2.58744 2.60568 2.63027 2.63453 2.63856 2.65704 2.67051 2.67887 2.70087 2.71078 2.72734 2.73937 2.75676 2.77933 2.79551 2.79791 2.80413 2.81027 2.81700 2.82064 2.82392 2.83169 2.83773 2.84982 2.85856 2.87825 2.88187 2.89001 2.89399 2.89745 2.90062 2.92052 2.92755 2.93952 2.94936 2.95653 2.98397 2.99458 3.00508 3.01584 3.02887 3.03742 3.04538 3.04835 3.05936 3.08750 3.09915 3.11020 3.12657 3.16846 3.17295 3.19339 3.21548 3.22124 3.22252 3.23191 3.25188 3.32340 3.33684 3.34596 3.36183 3.36962 3.39645 3.42113 3.44052 3.46779 3.50547 3.54512 3.55413 3.57338 3.58621 3.59664 3.60089 3.65221 3.67759 3.71694 3.74601 3.75621 3.78000 3.78687 3.80247 3.81089 3.83045 3.83707 3.84192 3.84683 3.93846 3.94396 3.96828 3.97903 4.00135 4.04161 4.04238 4.05816 4.06067 4.11221 4.17570 4.27464 4.33146 4.41190 4.55078 4.67819 4.79332 4.95286 4.97815 5.00704 5.05312 5.05580 5.05953 5.07258 5.09382 5.10513 5.11117 5.12215 5.16623 5.21933 5.27183 5.30949 5.34671 5.34882 5.37882 5.48688 5.63623 5.74752 5.83877 5.85807 5.90011 7.98975 8.19457 17.27101 17.36747 17.43540 17.46163 17.50995 17.56552 23.55303 23.76308 23.82165 23.85168 23.85660 23.86830 23.91446 23.92374 23.94478 23.96269 24.03932 24.09804 35.45505 35.51127 35.56933 35.65081 49.87676 49.89146 49.92359 49.93567 50.01164 50.02056 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582767 -0.195339 -0.225738 -0.299746 -0.239387 -0.130931 -0.327594 -0.436600 -0.334217 -0.330186 -0.119317 -0.372666 -0.176339 -0.454076 0.476867 -0.383533 -0.092899 0.149376 -0.235835 0.230922 0.355399 0.246464 -0.208412 -0.218246 -0.223730 0.389280 0.236008 0.211558 0.177525 0.199381 0.200314 0.202620 0.205130 0.197845 0.191579 0.192351 0.185504 0.188950 0.184951 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O O N N N N C C C C C C C C C C C C 0.582767 -0.195339 -0.225738 -0.299746 -0.239387 -0.130931 -0.327594 -0.436600 -0.334217 0.059094 -0.119317 -0.372666 -0.176339 -0.454076 0.476867 -0.383533 0.143109 0.149376 0.352629 0.230922 0.355399 0.246464 0.399652 0.363529 0.335675 0.00000 2.53801010e+00 1.39988286e+00 -4.30238663e+00 3.23634536e+02 3.65888964e+01 3.50577054e+02 9.50699219e+00 2.52606882e+01 3.03214481e+02 -4.3632 -0.0019 -0.0008 -0.0005 3.4724 8.8663 15.9150 26.5263 32.4666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8843 26.4718 32.3834 46.3737 63.0144 67.7196 81.5514 90.8703 96.0757 101.0801 118.3122 143.3003 148.7025 171.0773 174.0763 176.5064 182.0042 188.1348 196.5626 221.1491 231.3943 250.6380 252.3964 267.0838 291.5417 310.7630 332.6958 342.8262 351.8081 358.3592 388.3563 395.7755 425.5944 460.5787 478.7886 497.0870 520.1234 551.5535 576.5948 584.0564 619.0710 652.9221 693.4148 725.7559 740.8028 742.8262 748.2345 758.3530 770.5782 783.6414 796.8080 829.4757 846.8820 876.7753 919.1778 926.6998 1000.3846 1010.3216 1039.6646 1049.5013 1061.8949 1089.8505 1125.2250 1147.0374 1155.7234 1169.0996 1171.1506 1182.2725 1203.0965 1209.8105 1221.8759 1226.0954 1245.7143 1260.9719 1312.9799 1355.5219 1384.7691 1407.9204 1420.2921 1456.3118 1457.2517 1465.5543 1468.1311 1469.4080 1470.8726 1471.8952 1475.0301 1475.5734 1476.1540 1492.8218 1494.5368 1519.2482 1540.9527 1639.3610 1700.4318 1708.5743 1728.5753 3052.4800 3058.0277 3058.1137 3069.8516 3120.1993 3128.6530 3140.3488 3143.1343 3147.9315 3168.6446 3171.9226 3178.6326 3254.3207 3389.1879 6.0164 6.4385 5.9177 6.2265 1.0806 4.5991 3.7686 6.3313 6.0864 4.7884 3.5014 4.2609 2.3279 3.3736 1.7128 1.7643 1.7110 1.9999 3.0227 5.7863 5.4853 7.5874 5.5914 3.8948 9.0499 4.9312 5.5914 5.5229 6.0022 7.3422 11.1079 8.4265 11.0697 7.6195 6.0848 7.9833 7.0545 8.0082 1.3704 6.4744 5.9699 7.5601 11.7844 7.9254 10.4555 6.0059 10.2731 2.2921 6.5764 8.5615 4.9376 2.3033 5.1743 4.4050 6.0488 6.2203 8.8003 9.1939 1.4257 2.4920 2.3303 4.9490 5.3175 3.0949 1.2951 1.2762 1.2617 2.4290 1.6747 1.5199 2.8366 4.6411 3.5949 12.2677 5.5483 6.2518 4.1042 1.2473 1.7216 1.2370 1.0847 1.5553 1.2448 1.0373 1.0672 1.0416 1.1289 1.1413 1.0526 1.0843 3.4697 2.6655 8.1293 8.2409 10.9370 9.4035 11.8007 1.0350 1.0295 1.0294 1.0317 1.1021 1.1035 1.1090 1.1099 1.1079 1.1057 1.1073 1.1074 1.0962 1.0791 0.0006 0.0027 0.0037 0.0079 0.0025 0.0124 0.0148 0.0308 0.0331 0.0288 0.0289 0.0516 0.0303 0.0582 0.0306 0.0324 0.0334 0.0417 0.0688 0.1667 0.1730 0.2808 0.2099 0.1637 0.4532 0.2806 0.3646 0.3824 0.4377 0.5555 0.9871 0.7777 1.1813 0.9523 0.8218 1.1622 1.1244 1.4354 0.2684 1.3013 1.3480 1.8989 3.3384 2.4595 3.3806 1.9526 3.3886 0.7767 2.3008 3.0977 1.8470 0.9337 2.1865 1.9952 3.0110 3.1473 5.1890 5.5293 0.9079 1.6172 1.5482 3.4634 3.9668 2.3991 1.0192 1.0277 1.0196 2.0004 1.4282 1.3107 2.4952 4.1108 3.2868 11.4928 5.6355 6.7681 4.6370 1.4567 2.0462 1.5457 1.3572 1.9682 1.5808 1.3196 1.3603 1.3295 1.4471 1.4642 1.3514 1.4237 4.5661 3.6248 11.3731 13.0489 18.6323 16.1736 20.7748 5.6820 5.6721 5.6721 5.7284 6.3216 6.3642 6.4439 6.4604 6.4687 6.5409 6.5637 6.5921 6.8398 7.3034 2.4054 1.4942 0.6246 2.2266 0.0933 8.0948 6.3404 3.9479 3.0853 0.3828 3.7384 1.8118 11.1583 5.4120 6.2040 3.7179 3.9195 2.4332 1.7460 20.7441 7.6615 3.7821 13.1012 1.5130 9.2033 15.9221 14.2764 7.6879 23.8907 4.1394 0.3599 17.3378 3.4971 2.6503 30.0430 142.5624 76.3694 129.5273 263.9433 81.9848 170.2904 32.2147 4.7781 19.3376 114.9188 1.8144 8.0243 89.4455 6.1202 60.0206 38.5090 27.6195 225.4793 10.8668 25.6065 34.7921 188.4147 88.6631 0.9656 179.2016 103.6317 382.1540 81.5489 200.6093 0.0326 1.4989 0.6140 115.9116 43.7719 76.4026 602.7373 43.6673 172.1345 548.1215 630.9708 311.7686 109.0982 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6966,.0484,-1.8103;3.4292,-1.6109,1.7259;1.9894,-1.0493,-2.7255;2.1221,1.3997,-2.1737;-5.0458,-1.1109,.7208;2.0555,2.5967,2.0202;-.3199,-1.9722,-.9154;-2.1057,1.8634,-1.1773;.6971,2.2207,.265;.005,.1731,-1.673;-2.0079,-.4445,-.6822;-3.8307,.6356,-.1815;-2.8694,-1.3901,-.1097;2.2893,-.3704,-.1886;2.8945,-1.5799,.0707;2.2522,.5327,.9428;2.8479,-.0228,2.0399;-.7266,-.8388,-1.0782;3.1482,-2.7798,-.7864;-2.5913,.8284,-.7377;-3.9292,-.6923,.165;1.5862,1.8537,1.0101;-4.8531,1.6636,-.007;-5.1098,-2.5197,1.0789;1.4022,3.8737,2.2365;-.3267,1.1327,-1.5392;2.9469,.4153,3.0215;3.8254,-2.532,-1.6054;3.5956,-3.5834,-.1998;2.2153,-3.1412,-1.2205;-4.4365,2.6066,-.3546;-5.1171,1.7451,1.0467;-5.7354,1.412,-.5947;-6.0938,-2.6515,1.5202;-4.328,-2.7525,1.8025;-5.0034,-3.1332,.1838;1.9039,4.3072,3.0979;.3428,3.7206,2.4448;1.5262,4.5098,1.3597; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] 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 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6966,.0484,-1.8103;3.4292,-1.6109,1.7259;1.9894,-1.0493,-2.7255;2.1221,1.3997,-2.1737;-5.0458,-1.1109,.7208;2.0555,2.5967,2.0202;-.3199,-1.9722,-.9154;-2.1057,1.8634,-1.1773;.6971,2.2207,.265;.005,.1731,-1.673;-2.0079,-.4445,-.6822;-3.8307,.6356,-.1815;-2.8694,-1.3901,-.1097;2.2893,-.3704,-.1886;2.8945,-1.5799,.0707;2.2522,.5327,.9428;2.8479,-.0228,2.0399;-.7266,-.8388,-1.0782;3.1482,-2.7798,-.7864;-2.5913,.8284,-.7377;-3.9292,-.6923,.165;1.5862,1.8537,1.0101;-4.8531,1.6636,-.007;-5.1098,-2.5197,1.0789;1.4022,3.8737,2.2365;-.3267,1.1327,-1.5392;2.9469,.4153,3.0215;3.8254,-2.532,-1.6054;3.5956,-3.5834,-.1998;2.2153,-3.1412,-1.2205;-4.4365,2.6066,-.3546;-5.1171,1.7451,1.0467;-5.7354,1.412,-.5947;-6.0938,-2.6515,1.5202;-4.328,-2.7525,1.8025;-5.0034,-3.1332,.1838;1.9039,4.3072,3.0979;.3428,3.7206,2.4448;1.5262,4.5098,1.3597; 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 thiencarbazone-methyl CONF16 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 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 675 A 650 A 650 1040 675 101 101 2760.3469905094 39 39 39 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 -0.0472940601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273127 0.000000 1.458846 4.712096 0.000000 1.462566 5.096959 2.513839 0.000000 7.294595 8.549063 7.834266 8.127760 0.000000 4.614707 4.435943 5.984959 4.361928 8.115628 0.000000 2.991596 4.600340 3.075869 4.349230 5.074813 5.927505 0.000000 4.260625 7.150849 5.258403 4.368358 4.592733 5.298824 4.239013 0.000000 3.166189 4.927448 4.615835 2.941413 6.654982 2.251090 4.473028 3.172348 0.000000 1.701740 5.143969 2.557307 2.497417 5.735009 4.870121 2.298212 2.749185 2.902994 0.000000 3.903698 6.059791 4.529833 4.762590 3.411988 5.749995 2.288571 2.362395 3.913719 2.327014 0.000000 5.792130 7.835220 6.571463 6.323626 2.311054 6.583342 4.434485 2.339753 4.817969 4.141383 2.177105 0.000000 5.080308 6.564336 5.528698 6.079284 2.346201 6.684716 2.736415 3.508253 5.089018 3.626262 1.401450 2.243333 0.000000 1.776642 2.550210 2.643261 2.664913 7.428276 3.706391 3.146709 5.028270 3.074834 2.777903 4.326037 6.202090 5.259069 0.000000 2.761136 1.739786 2.986512 3.809367 7.980696 4.684946 3.385049 6.198031 4.394390 3.802937 5.088122 7.085174 5.769822 1.377058 0.000000 2.850024 2.567760 4.003529 3.237477 7.484107 2.336630 4.042647 5.025654 2.393165 3.467209 4.662990 6.186761 5.570940 1.448091 2.374031 0.000000 4.019262 1.720015 4.949758 4.506089 8.076830 2.736834 4.750707 6.200543 3.579066 4.680406 5.582658 7.069066 6.259218 2.323605 2.510910 1.366410 0.000000 2.682383 5.072516 3.183500 3.784994 4.686808 5.398488 1.215071 3.035404 3.632097 1.383161 1.397849 3.551497 2.415229 3.179097 3.870612 3.852158 4.813131 0.000000 3.339757 2.785186 2.845652 4.521675 8.496985 6.162663 3.563200 7.022512 5.667318 4.402880 5.661224 7.793277 6.212910 2.626862 1.496256 3.842599 3.959727 4.343582 0.000000 4.488330 6.947362 5.334792 4.960286 3.451530 5.685525 3.610293 1.224783 3.709081 2.836384 1.401342 1.372088 2.322394 5.055552 6.045415 5.135253 6.166400 2.524418 6.779618 0.000000 6.008343 7.577998 6.596392 6.816462 1.315680 7.076426 3.978997 3.414432 5.467947 4.427798 2.114374 1.375912 1.298271 6.236828 6.881806 6.349418 7.063468 3.438535 7.439879 2.217564 0.000000 3.350498 3.989019 4.748118 3.260370 7.270195 1.338919 4.688060 4.291263 1.216696 3.538831 4.589368 5.678541 5.623864 2.622547 3.792562 1.480941 2.484690 4.118234 5.209284 4.642944 6.133141 0.000000 6.982798 9.073115 7.846635 7.308733 2.874807 7.260074 5.881651 2.992893 5.584723 5.347739 3.604854 1.460325 3.642861 7.428561 8.399465 7.257150 8.144887 4.943406 9.185392 2.519352 2.536428 6.521861 0.000000 7.827477 8.611562 8.187436 8.845388 1.455007 8.854657 5.217297 5.772857 7.540162 6.401991 4.126698 3.630496 2.776357 7.808468 8.122090 7.970843 8.395422 5.166286 8.469989 4.566484 2.359711 7.997934 4.329528 0.000000 5.576382 5.869419 7.014413 5.107733 8.289745 1.450606 6.861071 5.291552 2.667634 5.561500 6.228425 6.611696 7.173422 4.967931 6.054692 3.682205 4.160716 6.142240 7.513707 5.836676 7.318658 2.370306 7.003282 9.198969 0.000000 2.311522 5.682901 3.395980 2.543728 5.693115 4.526360 3.166910 1.956996 2.342476 1.024065 2.459334 3.790548 3.856562 3.305598 4.508422 3.629236 4.921764 2.063818 5.286717 2.421425 4.383258 3.267730 4.808079 6.562940 4.975755 0.000000 5.004384 2.452826 6.007496 5.351587 8.456167 2.560461 5.645498 6.727281 3.989951 5.545435 6.245502 7.499587 6.847875 3.369636 3.562428 2.194855 1.079451 5.645868 4.974867 6.706267 7.527775 2.822477 8.459937 8.791974 3.868237 5.659660 0.000000 3.351356 3.478942 2.612240 4.322230 9.280573 6.525402 4.239410 7.394611 5.989332 4.681567 6.263917 8.406890 6.954188 3.006525 2.140580 4.284866 4.532056 4.885211 1.091235 7.295106 8.164053 5.575712 9.771029 9.329657 7.852660 5.538395 5.555706 0.000000 4.403367 2.761761 3.921853 5.558652 9.035255 6.745006 4.294121 7.945352 6.504271 5.401326 6.440867 8.541094 6.827533 3.468462 2.139865 4.478030 4.272437 5.194832 1.090892 7.617848 8.069344 5.921490 9.947310 8.862885 8.145907 6.278576 5.175669 1.770300 0.000000 3.284854 3.535154 2.586925 4.640772 7.785587 6.591826 2.808378 6.612055 5.767325 4.009356 5.039595 7.204009 5.491316 2.957678 2.136894 4.263680 4.555812 3.738479 1.090562 6.252568 6.758082 5.506418 8.632553 7.702638 7.862658 4.982944 5.583816 1.763980 1.772759 0.000000 6.802891 9.164345 7.763992 6.912440 3.917547 6.912739 6.182745 2.581061 5.185281 5.233311 3.913397 2.069256 4.299903 7.357083 8.452882 7.122044 8.106196 5.114490 9.312769 2.591053 3.377886 6.221108 1.087909 5.365318 6.512256 4.523990 8.409241 9.809603 10.141784 8.833696 0.000000 7.580754 9.206672 8.517066 7.930710 2.875406 7.288244 6.378181 3.745435 5.885755 6.008655 4.177365 2.096276 4.027256 7.800993 8.728885 7.469072 8.219065 5.519799 9.599458 3.225522 2.851235 6.704223 1.089333 4.264933 6.960379 5.478112 8.408128 10.261299 10.288747 9.098379 1.780109 0.000000 7.653284 9.925376 8.382818 8.014645 2.927586 8.302967 6.394017 3.703772 6.539924 5.970808 4.165188 2.097988 4.037434 8.230296 9.158020 8.181633 9.092480 5.512541 9.824782 3.201043 2.875355 7.508398 1.089553 4.318572 8.063522 5.497681 9.457976 10.391594 10.591434 9.183551 1.780957 1.785301 0.000000 8.892265 9.581891 9.269938 9.877162 2.027535 9.705917 6.303330 6.600427 8.451681 7.441177 5.139685 4.338528 3.826849 8.854352 9.167280 8.951433 9.334579 6.232526 9.526319 5.429184 3.218795 8.918461 4.742579 1.086481 9.963985 7.545852 9.664058 10.400653 9.884921 8.763146 5.823152 4.528657 4.594913 0.000000 7.562652 7.841165 7.957024 8.640320 2.092900 8.331316 4.905250 5.926566 7.235263 6.278061 4.108983 3.957636 2.764142 7.309431 7.519267 7.404791 7.681264 4.993101 7.911816 4.721453 2.661735 7.538075 4.801233 1.090421 8.770972 6.501739 8.027827 8.839714 8.214874 7.218406 5.777931 4.628428 5.006992 1.791026 0.000000 7.680461 8.706605 7.855361 8.768002 2.092824 9.275375 4.948927 5.934210 7.820941 6.282051 4.117337 3.963898 2.771056 7.807393 8.050025 8.164487 8.646580 5.014765 8.216736 4.728860 2.666866 8.305086 4.802913 1.090334 9.712959 6.560356 9.157109 9.028318 8.619374 7.354079 5.792761 4.955330 4.669078 1.790784 1.794814 0.000000 6.501646 6.263612 7.912787 6.024277 9.127175 2.027384 7.777105 6.350368 3.719620 6.592303 7.222855 7.557842 8.095212 5.729749 6.693557 4.360414 4.556282 7.130369 8.176961 6.857157 8.223283 3.237274 7.892174 9.993762 1.087113 6.046217 4.030012 8.519846 8.717790 8.615437 7.417083 7.750229 8.965312 10.718047 9.505512 10.562347 0.000000 5.781365 6.202177 7.224664 5.466609 7.439965 2.092023 6.643674 4.750234 2.669659 5.445685 5.714169 5.816627 6.554618 5.240226 6.343718 4.008080 4.522430 5.860409 7.782444 5.205972 6.551457 2.662669 6.102500 8.398695 1.090439 4.797769 4.247226 8.223560 8.421632 8.001618 5.649795 5.972262 7.177284 9.104337 8.008144 8.981600 1.790974 0.000000 5.475592 6.420123 6.914255 4.744798 8.671308 2.091934 7.113378 5.160502 2.669396 5.506175 6.418992 6.788280 7.502575 5.176464 6.373211 4.064276 4.770109 6.294965 7.770142 5.908042 7.632193 2.679690 7.117867 9.671023 1.090270 4.820991 4.641655 7.978982 8.497939 8.103737 6.489617 7.202388 8.133081 10.458223 9.338564 10.120958 1.790287 1.789061 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6556,-.582,1.697;-3.4636,-1.0526,-2.146;-1.8933,-1.9269,2.2098;-2.0999,.5625,2.4919;5.0259,-.6346,-1.2297;-2.1968,3.063,-1.0808;.3766,-2.1342,.1444;2.0817,1.4618,1.604;-.774,2.1793,.4232;.0274,-.3648,1.5689;2.0207,-.5604,.3841;3.801,.6821,.2218;2.8846,-1.2394,-.4858;-2.2908,-.468,.0418;-2.8763,-1.5457,-.5844;-2.3112,.7553,-.7329;-2.9293,.569,-1.9371;.7623,-1.1034,.6592;-3.0744,-2.9671,-.161;2.5763,.643,.8391;3.9186,-.4564,-.5419;-1.6781,2.0468,-.3802;4.7934,1.7432,.3692;5.1105,-1.8468,-2.0299;-1.5803,4.3611,-.8829;.3326,.5961,1.7484;-3.0702,1.2997,-2.7191;-3.7302,-3.0218,.7095;-3.5222,-3.5495,-.9674;-2.1199,-3.42,.1094;4.3669,2.5074,1.0155;5.0211,2.1723,-.6058;5.6999,1.3423,.8217;6.0824,-1.7958,-2.5128;4.3112,-1.8561,-2.7716;5.0473,-2.7217,-1.3823;-2.1195,5.0354,-1.5435;-.5251,4.3185,-1.1544;-1.6903,4.6722,.1563; 0.2727959 0.1321482 0.1189055 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678020606 -2008.07678021 1 2.002424521700e+03 -1.025088833124e+04 3.480070975256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323696958 LenY= 11323240658 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. PT354.200S Mon Sep 9 09:13:48 2024 -89.10490 -88.90730 -19.19555 -19.18385 -19.14890 -19.14837 -19.13570 -19.13337 -19.13179 -14.42241 -14.39651 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18030 -8.16527 -7.99351 -6.12852 -6.12765 -6.12621 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12692 -1.11260 -1.08951 -1.05004 -1.04411 -1.03936 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76480 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59293 -0.58720 -0.57877 -0.54885 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49739 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38017 -0.37139 -0.36522 -0.36079 -0.35486 -0.34776 -0.34388 -0.33115 -0.32387 -0.31938 -0.31399 -0.30845 -0.30495 -0.28877 -0.26755 -0.25521 -0.06344 -0.05515 -0.04191 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0.39716 0.40284 0.40606 0.40982 0.41624 0.42340 0.42646 0.43073 0.43395 0.44019 0.44587 0.44763 0.45241 0.45313 0.46750 0.46875 0.47250 0.48239 0.49157 0.49510 0.50230 0.50721 0.51239 0.51453 0.52670 0.53251 0.53426 0.53878 0.54946 0.55851 0.56393 0.56961 0.57885 0.58053 0.59284 0.59855 0.60213 0.60744 0.61254 0.61451 0.62029 0.63091 0.63182 0.64116 0.64374 0.65772 0.66443 0.67024 0.67316 0.68196 0.68533 0.69194 0.69704 0.70377 0.70673 0.71862 0.71972 0.72295 0.73117 0.73505 0.73724 0.74256 0.74554 0.75501 0.75769 0.76149 0.77900 0.78356 0.79078 0.79628 0.81341 0.82021 0.83198 0.84026 0.84634 0.85446 0.86760 0.87203 0.87619 0.88574 0.89007 0.90128 0.91308 0.91931 0.92450 0.93842 0.94492 0.95147 0.95372 0.96378 0.96897 0.97652 0.98801 0.99426 1.00568 1.01290 1.01698 1.01989 1.02707 1.03595 1.04032 1.04561 1.05095 1.05545 1.05909 1.07782 1.08597 1.09076 1.10925 1.12330 1.12625 1.12722 1.13782 1.14421 1.14844 1.15946 1.16116 1.17125 1.17554 1.18722 1.19250 1.20427 1.20497 1.21119 1.21363 1.22314 1.22785 1.22970 1.24022 1.24889 1.26129 1.27446 1.28411 1.28779 1.29675 1.31043 1.31706 1.31796 1.32884 1.33084 1.34521 1.34790 1.36630 1.37726 1.37941 1.40826 1.41746 1.42731 1.43107 1.43895 1.44278 1.44858 1.45409 1.45708 1.46690 1.47547 1.47818 1.48247 1.48424 1.52224 1.54163 1.54339 1.54598 1.55607 1.56659 1.57898 1.58363 1.59337 1.59963 1.60488 1.61225 1.61958 1.63486 1.64902 1.65689 1.66584 1.67134 1.68079 1.68506 1.69705 1.70260 1.70900 1.71652 1.72312 1.73308 1.73661 1.74037 1.75354 1.76642 1.76901 1.78094 1.78688 1.79615 1.80318 1.82335 1.83158 1.83845 1.85213 1.85703 1.85993 1.87226 1.88289 1.89378 1.92200 1.95067 1.95449 1.96403 1.97733 1.98272 1.98793 1.99522 2.00286 2.02407 2.03426 2.04903 2.05456 2.06183 2.06468 2.08640 2.10015 2.10546 2.10924 2.11356 2.12078 2.12990 2.13939 2.14790 2.16479 2.18123 2.18911 2.20300 2.20649 2.21951 2.23567 2.25985 2.28106 2.32379 2.37927 2.38112 2.42006 2.43209 2.43811 2.44048 2.45215 2.45937 2.47542 2.48168 2.50040 2.50468 2.51727 2.52912 2.53218 2.54077 2.54434 2.54607 2.54934 2.55437 2.56187 2.57012 2.58452 2.58744 2.60568 2.63027 2.63453 2.63856 2.65704 2.67051 2.67887 2.70087 2.71078 2.72734 2.73937 2.75676 2.77933 2.79551 2.79791 2.80413 2.81027 2.81700 2.82064 2.82392 2.83169 2.83773 2.84982 2.85856 2.87825 2.88187 2.89001 2.89399 2.89745 2.90062 2.92052 2.92755 2.93952 2.94936 2.95653 2.98397 2.99458 3.00508 3.01584 3.02887 3.03742 3.04538 3.04835 3.05936 3.08750 3.09915 3.11020 3.12657 3.16846 3.17295 3.19339 3.21548 3.22124 3.22252 3.23191 3.25188 3.32340 3.33684 3.34596 3.36183 3.36962 3.39645 3.42113 3.44052 3.46779 3.50547 3.54512 3.55413 3.57338 3.58621 3.59664 3.60089 3.65221 3.67759 3.71694 3.74601 3.75621 3.78000 3.78687 3.80247 3.81089 3.83045 3.83707 3.84192 3.84683 3.93846 3.94396 3.96828 3.97903 4.00135 4.04161 4.04238 4.05816 4.06067 4.11221 4.17570 4.27464 4.33146 4.41190 4.55078 4.67819 4.79332 4.95286 4.97815 5.00704 5.05312 5.05580 5.05953 5.07258 5.09382 5.10513 5.11117 5.12215 5.16623 5.21933 5.27183 5.30949 5.34671 5.34882 5.37882 5.48688 5.63623 5.74752 5.83877 5.85807 5.90011 7.98975 8.19457 17.27101 17.36747 17.43540 17.46163 17.50995 17.56552 23.55303 23.76308 23.82165 23.85168 23.85660 23.86830 23.91446 23.92374 23.94478 23.96269 24.03932 24.09804 35.45505 35.51127 35.56933 35.65081 49.87676 49.89146 49.92359 49.93567 50.01164 50.02056 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582767 -0.195339 -0.225738 -0.299746 -0.239387 -0.130931 -0.327594 -0.436600 -0.334217 -0.330186 -0.119317 -0.372666 -0.176339 -0.454076 0.476867 -0.383533 -0.092899 0.149375 -0.235835 0.230922 0.355399 0.246464 -0.208412 -0.218246 -0.223730 0.389280 0.236008 0.211558 0.177525 0.199381 0.200314 0.202620 0.205130 0.197845 0.191579 0.192351 0.185504 0.188950 0.184951 -0.00000 6.4510 3.5581 -10.9356 13.1857 -105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149 33.7893 -8.0803 -25.7090 0.3015 9.5155 -2.8149 243.6086 102.7459 -73.7007 -6.4562 -26.2754 -89.0545 42.6401 3.0527 -54.5061 17.5218 -6570.3504 -2583.3469 -1916.5179 -11.6477 -156.7825 -107.8736 -58.7459 33.9502 1.1570 -1508.6482 -1479.2163 -822.1443 132.0570 4.0738 -112.0140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction thiencarbazone-methyl CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767802 RMSD=2.775e-09 Dipole=-2.6810082,-0.1416671,4.4388987 Quadrupole=24.7547556,-8.7993264,-15.9554292,-1.9365946,7.8183176,5.7848968 PG=C01 [X(C12H14N4O7S2)] 0 1.6966407512 0.0483631722 -1.8102694394 0 3.429202902 -1.610856224 1.725948319 0 1.9894215892 -1.0492874641 -2.7255141198 0 2.1221178976 1.3996501529 -2.1737147699 0 -5.0458301515 -1.1108708873 0.7208116446 0 2.0554791864 2.5967430175 2.0202025505 0 -0.3198832855 -1.9721708379 -0.915440026 0 -2.1057283071 1.8633754378 -1.1773066614 0 0.6971207247 2.2207210862 0.2649598061 0 0.0050397774 0.1731233686 -1.673013092 0 -2.0078606312 -0.4444714809 -0.6821537541 0 -3.830665205 0.6355931408 -0.1815225245 0 -2.8693779786 -1.3900705419 -0.1097086476 0 2.2892896583 -0.3703983419 -0.1885839308 0 2.8945006815 -1.5798623503 0.0706574363 0 2.2522046865 0.5326808423 0.9428052332 0 2.8479137558 -0.0227836308 2.0399225265 0 -0.7266226565 -0.8388336321 -1.0782472908 0 3.14817464 -2.7798300036 -0.7863784575 0 -2.5912699263 0.828441216 -0.7377008052 0 -3.9291799669 -0.6923172625 0.1650074659 0 1.586172009 1.8536872854 1.0100919708 0 -4.8530815893 1.6635852754 -0.0070319994 0 -5.109785247 -2.5196835611 1.0788661071 0 1.4021599241 3.8737185202 2.2364538537 0 -0.3267041684 1.1326865367 -1.5392459356 0 2.9469409566 0.4153061974 3.0214959419 0 3.8253839595 -2.5319573359 -1.6053657192 0 3.5956235735 -3.5834329942 -0.1998154932 0 2.2153136711 -3.1412223544 -1.2205348536 0 -4.4365342557 2.6065808293 -0.3545874087 0 -5.1170720289 1.7451220702 1.0466786402 0 -5.7354225411 1.4119812116 -0.5946500664 0 -6.0937865205 -2.6515253842 1.5202288176 0 -4.3280315926 -2.752483835 1.8025253889 0 -5.0034294515 -3.1331797024 0.1838017562 0 1.9038938358 4.3072471486 3.0979235301 0 0.3428276739 3.7206041895 2.4448466283 0 1.5261946533 4.5097966871 1.3596937198 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] 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 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6966,.0484,-1.8103;3.4292,-1.6109,1.7259;1.9894,-1.0493,-2.7255;2.1221,1.3997,-2.1737;-5.0458,-1.1109,.7208;2.0555,2.5967,2.0202;-.3199,-1.9722,-.9154;-2.1057,1.8634,-1.1773;.6971,2.2207,.265;.005,.1731,-1.673;-2.0079,-.4445,-.6822;-3.8307,.6356,-.1815;-2.8694,-1.3901,-.1097;2.2893,-.3704,-.1886;2.8945,-1.5799,.0707;2.2522,.5327,.9428;2.8479,-.0228,2.0399;-.7266,-.8388,-1.0782;3.1482,-2.7798,-.7864;-2.5913,.8284,-.7377;-3.9292,-.6923,.165;1.5862,1.8537,1.0101;-4.8531,1.6636,-.007;-5.1098,-2.5197,1.0789;1.4022,3.8737,2.2365;-.3267,1.1327,-1.5392;2.9469,.4153,3.0215;3.8254,-2.532,-1.6054;3.5956,-3.5834,-.1998;2.2153,-3.1412,-1.2205;-4.4365,2.6066,-.3546;-5.1171,1.7451,1.0467;-5.7354,1.412,-.5947;-6.0938,-2.6515,1.5202;-4.328,-2.7525,1.8025;-5.0034,-3.1332,.1838;1.9039,4.3072,3.0979;.3428,3.7206,2.4448;1.5262,4.5098,1.3597; 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 thiencarbazone-methyl CONF16 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 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 675 A 650 A 650 1040 675 101 101 2760.3469905094 39 39 39 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 -0.0472940601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273127 0.000000 1.458846 4.712096 0.000000 1.462566 5.096959 2.513839 0.000000 7.294595 8.549063 7.834266 8.127760 0.000000 4.614707 4.435943 5.984959 4.361928 8.115628 0.000000 2.991596 4.600340 3.075869 4.349230 5.074813 5.927505 0.000000 4.260625 7.150849 5.258403 4.368358 4.592733 5.298824 4.239013 0.000000 3.166189 4.927448 4.615835 2.941413 6.654982 2.251090 4.473028 3.172348 0.000000 1.701740 5.143969 2.557307 2.497417 5.735009 4.870121 2.298212 2.749185 2.902994 0.000000 3.903698 6.059791 4.529833 4.762590 3.411988 5.749995 2.288571 2.362395 3.913719 2.327014 0.000000 5.792130 7.835220 6.571463 6.323626 2.311054 6.583342 4.434485 2.339753 4.817969 4.141383 2.177105 0.000000 5.080308 6.564336 5.528698 6.079284 2.346201 6.684716 2.736415 3.508253 5.089018 3.626262 1.401450 2.243333 0.000000 1.776642 2.550210 2.643261 2.664913 7.428276 3.706391 3.146709 5.028270 3.074834 2.777903 4.326037 6.202090 5.259069 0.000000 2.761136 1.739786 2.986512 3.809367 7.980696 4.684946 3.385049 6.198031 4.394390 3.802937 5.088122 7.085174 5.769822 1.377058 0.000000 2.850024 2.567760 4.003529 3.237477 7.484107 2.336630 4.042647 5.025654 2.393165 3.467209 4.662990 6.186761 5.570940 1.448091 2.374031 0.000000 4.019262 1.720015 4.949758 4.506089 8.076830 2.736834 4.750707 6.200543 3.579066 4.680406 5.582658 7.069066 6.259218 2.323605 2.510910 1.366410 0.000000 2.682383 5.072516 3.183500 3.784994 4.686808 5.398488 1.215071 3.035404 3.632097 1.383161 1.397849 3.551497 2.415229 3.179097 3.870612 3.852158 4.813131 0.000000 3.339757 2.785186 2.845652 4.521675 8.496985 6.162663 3.563200 7.022512 5.667318 4.402880 5.661224 7.793277 6.212910 2.626862 1.496256 3.842599 3.959727 4.343582 0.000000 4.488330 6.947362 5.334792 4.960286 3.451530 5.685525 3.610293 1.224783 3.709081 2.836384 1.401342 1.372088 2.322394 5.055552 6.045415 5.135253 6.166400 2.524418 6.779618 0.000000 6.008343 7.577998 6.596392 6.816462 1.315680 7.076426 3.978997 3.414432 5.467947 4.427798 2.114374 1.375912 1.298271 6.236828 6.881806 6.349418 7.063468 3.438535 7.439879 2.217564 0.000000 3.350498 3.989019 4.748118 3.260370 7.270195 1.338919 4.688060 4.291263 1.216696 3.538831 4.589368 5.678541 5.623864 2.622547 3.792562 1.480941 2.484690 4.118234 5.209284 4.642944 6.133141 0.000000 6.982798 9.073115 7.846635 7.308733 2.874807 7.260074 5.881651 2.992893 5.584723 5.347739 3.604854 1.460325 3.642861 7.428561 8.399465 7.257150 8.144887 4.943406 9.185392 2.519352 2.536428 6.521861 0.000000 7.827477 8.611562 8.187436 8.845388 1.455007 8.854657 5.217297 5.772857 7.540162 6.401991 4.126698 3.630496 2.776357 7.808468 8.122090 7.970843 8.395422 5.166286 8.469989 4.566484 2.359711 7.997934 4.329528 0.000000 5.576382 5.869419 7.014413 5.107733 8.289745 1.450606 6.861071 5.291552 2.667634 5.561500 6.228425 6.611696 7.173422 4.967931 6.054692 3.682205 4.160716 6.142240 7.513707 5.836676 7.318658 2.370306 7.003282 9.198969 0.000000 2.311522 5.682901 3.395980 2.543728 5.693115 4.526360 3.166910 1.956996 2.342476 1.024065 2.459334 3.790548 3.856562 3.305598 4.508422 3.629236 4.921764 2.063818 5.286717 2.421425 4.383258 3.267730 4.808079 6.562940 4.975755 0.000000 5.004384 2.452826 6.007496 5.351587 8.456167 2.560461 5.645498 6.727281 3.989951 5.545435 6.245502 7.499587 6.847875 3.369636 3.562428 2.194855 1.079451 5.645868 4.974867 6.706267 7.527775 2.822477 8.459937 8.791974 3.868237 5.659660 0.000000 3.351356 3.478942 2.612240 4.322230 9.280573 6.525402 4.239410 7.394611 5.989332 4.681567 6.263917 8.406890 6.954188 3.006525 2.140580 4.284866 4.532056 4.885211 1.091235 7.295106 8.164053 5.575712 9.771029 9.329657 7.852660 5.538395 5.555706 0.000000 4.403367 2.761761 3.921853 5.558652 9.035255 6.745006 4.294121 7.945352 6.504271 5.401326 6.440867 8.541094 6.827533 3.468462 2.139865 4.478030 4.272437 5.194832 1.090892 7.617848 8.069344 5.921490 9.947310 8.862885 8.145907 6.278576 5.175669 1.770300 0.000000 3.284854 3.535154 2.586925 4.640772 7.785587 6.591826 2.808378 6.612055 5.767325 4.009356 5.039595 7.204009 5.491316 2.957678 2.136894 4.263680 4.555812 3.738479 1.090562 6.252568 6.758082 5.506418 8.632553 7.702638 7.862658 4.982944 5.583816 1.763980 1.772759 0.000000 6.802891 9.164345 7.763992 6.912440 3.917547 6.912739 6.182745 2.581061 5.185281 5.233311 3.913397 2.069256 4.299903 7.357083 8.452882 7.122044 8.106196 5.114490 9.312769 2.591053 3.377886 6.221108 1.087909 5.365318 6.512256 4.523990 8.409241 9.809603 10.141784 8.833696 0.000000 7.580754 9.206672 8.517066 7.930710 2.875406 7.288244 6.378181 3.745435 5.885755 6.008655 4.177365 2.096276 4.027256 7.800993 8.728885 7.469072 8.219065 5.519799 9.599458 3.225522 2.851235 6.704223 1.089333 4.264933 6.960379 5.478112 8.408128 10.261299 10.288747 9.098379 1.780109 0.000000 7.653284 9.925376 8.382818 8.014645 2.927586 8.302967 6.394017 3.703772 6.539924 5.970808 4.165188 2.097988 4.037434 8.230296 9.158020 8.181633 9.092480 5.512541 9.824782 3.201043 2.875355 7.508398 1.089553 4.318572 8.063522 5.497681 9.457976 10.391594 10.591434 9.183551 1.780957 1.785301 0.000000 8.892265 9.581891 9.269938 9.877162 2.027535 9.705917 6.303330 6.600427 8.451681 7.441177 5.139685 4.338528 3.826849 8.854352 9.167280 8.951433 9.334579 6.232526 9.526319 5.429184 3.218795 8.918461 4.742579 1.086481 9.963985 7.545852 9.664058 10.400653 9.884921 8.763146 5.823152 4.528657 4.594913 0.000000 7.562652 7.841165 7.957024 8.640320 2.092900 8.331316 4.905250 5.926566 7.235263 6.278061 4.108983 3.957636 2.764142 7.309431 7.519267 7.404791 7.681264 4.993101 7.911816 4.721453 2.661735 7.538075 4.801233 1.090421 8.770972 6.501739 8.027827 8.839714 8.214874 7.218406 5.777931 4.628428 5.006992 1.791026 0.000000 7.680461 8.706605 7.855361 8.768002 2.092824 9.275375 4.948927 5.934210 7.820941 6.282051 4.117337 3.963898 2.771056 7.807393 8.050025 8.164487 8.646580 5.014765 8.216736 4.728860 2.666866 8.305086 4.802913 1.090334 9.712959 6.560356 9.157109 9.028318 8.619374 7.354079 5.792761 4.955330 4.669078 1.790784 1.794814 0.000000 6.501646 6.263612 7.912787 6.024277 9.127175 2.027384 7.777105 6.350368 3.719620 6.592303 7.222855 7.557842 8.095212 5.729749 6.693557 4.360414 4.556282 7.130369 8.176961 6.857157 8.223283 3.237274 7.892174 9.993762 1.087113 6.046217 4.030012 8.519846 8.717790 8.615437 7.417083 7.750229 8.965312 10.718047 9.505512 10.562347 0.000000 5.781365 6.202177 7.224664 5.466609 7.439965 2.092023 6.643674 4.750234 2.669659 5.445685 5.714169 5.816627 6.554618 5.240226 6.343718 4.008080 4.522430 5.860409 7.782444 5.205972 6.551457 2.662669 6.102500 8.398695 1.090439 4.797769 4.247226 8.223560 8.421632 8.001618 5.649795 5.972262 7.177284 9.104337 8.008144 8.981600 1.790974 0.000000 5.475592 6.420123 6.914255 4.744798 8.671308 2.091934 7.113378 5.160502 2.669396 5.506175 6.418992 6.788280 7.502575 5.176464 6.373211 4.064276 4.770109 6.294965 7.770142 5.908042 7.632193 2.679690 7.117867 9.671023 1.090270 4.820991 4.641655 7.978982 8.497939 8.103737 6.489617 7.202388 8.133081 10.458223 9.338564 10.120958 1.790287 1.789061 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6556,-.582,1.697;-3.4636,-1.0526,-2.146;-1.8933,-1.9269,2.2098;-2.0999,.5625,2.4919;5.0259,-.6346,-1.2297;-2.1968,3.063,-1.0808;.3766,-2.1342,.1444;2.0817,1.4618,1.604;-.774,2.1793,.4232;.0274,-.3648,1.5689;2.0207,-.5604,.3841;3.801,.6821,.2218;2.8846,-1.2394,-.4858;-2.2908,-.468,.0418;-2.8763,-1.5457,-.5844;-2.3112,.7553,-.7329;-2.9293,.569,-1.9371;.7623,-1.1034,.6592;-3.0744,-2.9671,-.161;2.5763,.643,.8391;3.9186,-.4564,-.5419;-1.6781,2.0468,-.3802;4.7934,1.7432,.3692;5.1105,-1.8468,-2.0299;-1.5803,4.3611,-.8829;.3326,.5961,1.7484;-3.0702,1.2997,-2.7191;-3.7302,-3.0218,.7095;-3.5222,-3.5495,-.9674;-2.1199,-3.42,.1094;4.3669,2.5074,1.0155;5.0211,2.1723,-.6058;5.6999,1.3423,.8217;6.0824,-1.7958,-2.5128;4.3112,-1.8561,-2.7716;5.0473,-2.7217,-1.3823;-2.1195,5.0354,-1.5435;-.5251,4.3185,-1.1544;-1.6903,4.6722,.1563; 0.2727959 0.1321482 0.1189055 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678020606 -2008.07678021 1 2.002424521700e+03 -1.025088833124e+04 3.480070975256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323696958 LenY= 11323240658 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 4.6876 264.50 0.0247 0.000 101 102 0.69035 101 103 -0.12465 -2007.90451489 2 Singlet-A 4.8545 255.40 0.1163 0.000 101 102 0.11601 101 103 0.66930 101 104 0.14216 3 Singlet-A 4.9815 248.89 0.0786 0.000 98 102 -0.10766 99 102 -0.12060 99 103 -0.15321 100 102 0.61250 100 103 -0.20928 4 Singlet-A 5.1378 241.32 0.0022 0.000 98 102 -0.33760 99 102 0.30043 100 102 0.12786 100 103 0.48551 101 104 0.10783 5 Singlet-A 5.2019 238.34 0.0526 0.000 98 102 0.20395 99 102 -0.10734 101 103 -0.13070 101 104 0.63864 6 Singlet-A 5.2192 237.55 0.0067 0.000 97 102 -0.10170 98 102 0.46394 100 102 0.20349 100 103 0.37125 100 104 0.10378 101 104 -0.21617 7 Singlet-A 5.3976 229.70 0.0083 0.000 98 102 -0.17288 99 102 -0.37967 100 102 -0.10545 100 104 0.51637 8 Singlet-A 5.5662 222.75 0.2278 0.000 98 102 0.10385 99 102 0.37027 99 103 -0.36705 100 102 -0.11986 100 103 -0.19199 100 104 0.37492 9 Singlet-A 5.7702 214.87 0.2446 0.000 99 102 0.23344 99 103 0.50464 99 104 0.23657 99 105 0.10781 100 103 -0.12118 100 104 0.14131 100 105 0.21703 10 Singlet-A 5.8841 210.71 0.0126 0.000 94 103 0.18605 94 104 0.15487 95 103 0.34405 95 104 0.23422 96 103 -0.32080 96 104 -0.23764 97 103 -0.12398 99 103 -0.10411 100 105 0.12785 PT18225.800S Mon Sep 9 09:52:14 2024 -89.10490 -88.90730 -19.19555 -19.18385 -19.14890 -19.14837 -19.13570 -19.13337 -19.13179 -14.42241 -14.39651 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22882 -10.22813 -10.22442 -10.22158 -10.21350 -10.18030 -8.16527 -7.99351 -6.12852 -6.12765 -6.12621 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12692 -1.11260 -1.08951 -1.05004 -1.04411 -1.03936 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76480 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59293 -0.58720 -0.57877 -0.54885 -0.54489 -0.54002 -0.52774 -0.51053 -0.50799 -0.49739 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38017 -0.37139 -0.36522 -0.36079 -0.35486 -0.34776 -0.34388 -0.33115 -0.32387 -0.31938 -0.31399 -0.30845 -0.30495 -0.28877 -0.26755 -0.25521 -0.06344 -0.05515 -0.04191 -0.01126 -0.00260 0.00816 0.01564 0.01807 0.02312 0.02399 0.02778 0.03076 0.03177 0.03545 0.03676 0.03811 0.04126 0.04675 0.04830 0.05154 0.05366 0.05570 0.06176 0.06276 0.06611 0.07067 0.07443 0.07890 0.08082 0.08218 0.08635 0.08897 0.09201 0.09328 0.09542 0.10015 0.10955 0.11209 0.11338 0.11641 0.11859 0.12257 0.12637 0.12853 0.13227 0.13463 0.14031 0.14075 0.14314 0.14602 0.14724 0.15353 0.15485 0.15770 0.16267 0.16433 0.16653 0.17011 0.17181 0.17650 0.17882 0.18321 0.18596 0.18811 0.19185 0.19403 0.19530 0.20036 0.20341 0.20844 0.20974 0.21323 0.21529 0.21888 0.22230 0.22475 0.22725 0.23260 0.23462 0.23711 0.23928 0.24149 0.24325 0.25150 0.25233 0.25587 0.25953 0.26180 0.26385 0.26785 0.26873 0.27278 0.27701 0.27807 0.28211 0.28520 0.29040 0.29363 0.29471 0.29955 0.30114 0.30553 0.31098 0.31267 0.31532 0.31579 0.32055 0.32465 0.32876 0.32947 0.33058 0.33436 0.34130 0.34461 0.35041 0.35228 0.35482 0.35848 0.36394 0.36631 0.36777 0.37339 0.37904 0.38012 0.38706 0.38926 0.39612 0.39716 0.40284 0.40606 0.40982 0.41624 0.42340 0.42646 0.43073 0.43395 0.44019 0.44587 0.44763 0.45241 0.45313 0.46750 0.46875 0.47250 0.48239 0.49157 0.49510 0.50230 0.50721 0.51239 0.51453 0.52670 0.53251 0.53426 0.53878 0.54946 0.55851 0.56393 0.56961 0.57885 0.58053 0.59284 0.59855 0.60213 0.60744 0.61254 0.61451 0.62029 0.63091 0.63182 0.64116 0.64374 0.65772 0.66443 0.67024 0.67316 0.68196 0.68533 0.69194 0.69704 0.70377 0.70673 0.71862 0.71972 0.72295 0.73117 0.73505 0.73724 0.74256 0.74554 0.75501 0.75769 0.76149 0.77900 0.78356 0.79078 0.79628 0.81341 0.82021 0.83198 0.84026 0.84634 0.85446 0.86760 0.87203 0.87619 0.88574 0.89007 0.90128 0.91308 0.91931 0.92450 0.93842 0.94492 0.95147 0.95372 0.96378 0.96897 0.97652 0.98801 0.99426 1.00568 1.01290 1.01698 1.01989 1.02707 1.03595 1.04032 1.04561 1.05095 1.05545 1.05909 1.07782 1.08597 1.09076 1.10925 1.12330 1.12625 1.12722 1.13782 1.14421 1.14844 1.15946 1.16116 1.17125 1.17554 1.18722 1.19250 1.20427 1.20497 1.21119 1.21363 1.22314 1.22785 1.22970 1.24022 1.24889 1.26129 1.27446 1.28411 1.28779 1.29675 1.31043 1.31706 1.31796 1.32884 1.33084 1.34521 1.34790 1.36630 1.37726 1.37941 1.40826 1.41746 1.42731 1.43107 1.43895 1.44278 1.44858 1.45409 1.45708 1.46690 1.47547 1.47818 1.48247 1.48424 1.52224 1.54163 1.54339 1.54598 1.55607 1.56659 1.57898 1.58363 1.59337 1.59963 1.60488 1.61225 1.61958 1.63486 1.64902 1.65689 1.66584 1.67134 1.68079 1.68506 1.69705 1.70260 1.70900 1.71652 1.72312 1.73308 1.73661 1.74037 1.75354 1.76642 1.76901 1.78094 1.78688 1.79615 1.80318 1.82335 1.83158 1.83845 1.85213 1.85703 1.85993 1.87226 1.88289 1.89378 1.92200 1.95067 1.95449 1.96403 1.97733 1.98272 1.98793 1.99522 2.00286 2.02407 2.03426 2.04903 2.05456 2.06183 2.06468 2.08640 2.10015 2.10546 2.10924 2.11356 2.12078 2.12990 2.13939 2.14790 2.16479 2.18123 2.18911 2.20300 2.20649 2.21951 2.23567 2.25985 2.28106 2.32379 2.37927 2.38112 2.42006 2.43209 2.43811 2.44048 2.45215 2.45937 2.47542 2.48168 2.50040 2.50468 2.51727 2.52912 2.53218 2.54077 2.54434 2.54607 2.54934 2.55437 2.56187 2.57012 2.58452 2.58744 2.60568 2.63027 2.63453 2.63856 2.65704 2.67051 2.67887 2.70087 2.71078 2.72734 2.73937 2.75676 2.77933 2.79551 2.79791 2.80413 2.81027 2.81700 2.82064 2.82392 2.83169 2.83773 2.84982 2.85856 2.87825 2.88187 2.89001 2.89399 2.89745 2.90062 2.92052 2.92755 2.93952 2.94936 2.95653 2.98397 2.99458 3.00508 3.01584 3.02887 3.03742 3.04538 3.04835 3.05936 3.08750 3.09915 3.11020 3.12657 3.16846 3.17295 3.19339 3.21548 3.22124 3.22252 3.23191 3.25188 3.32340 3.33684 3.34596 3.36183 3.36962 3.39645 3.42113 3.44052 3.46779 3.50547 3.54512 3.55413 3.57338 3.58621 3.59664 3.60089 3.65221 3.67759 3.71694 3.74601 3.75621 3.78000 3.78687 3.80247 3.81089 3.83045 3.83707 3.84192 3.84683 3.93846 3.94396 3.96828 3.97903 4.00135 4.04161 4.04238 4.05816 4.06067 4.11221 4.17570 4.27464 4.33146 4.41190 4.55078 4.67819 4.79332 4.95286 4.97815 5.00704 5.05312 5.05580 5.05953 5.07258 5.09382 5.10513 5.11117 5.12215 5.16623 5.21933 5.27183 5.30949 5.34671 5.34882 5.37882 5.48688 5.63623 5.74752 5.83877 5.85807 5.90011 7.98975 8.19457 17.27101 17.36747 17.43540 17.46163 17.50995 17.56552 23.55303 23.76308 23.82165 23.85168 23.85660 23.86830 23.91446 23.92374 23.94478 23.96269 24.03932 24.09804 35.45505 35.51127 35.56933 35.65081 49.87676 49.89146 49.92359 49.93567 50.01164 50.02056 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.582767 -0.195339 -0.225738 -0.299746 -0.239387 -0.130931 -0.327594 -0.436600 -0.334217 -0.330186 -0.119317 -0.372666 -0.176339 -0.454076 0.476867 -0.383533 -0.092899 0.149375 -0.235835 0.230922 0.355399 0.246464 -0.208412 -0.218246 -0.223730 0.389280 0.236008 0.211558 0.177525 0.199381 0.200314 0.202620 0.205130 0.197845 0.191579 0.192351 0.185504 0.188950 0.184951 -0.00000 6.4510 3.5581 -10.9356 13.1857 -105.7498 -147.6194 -165.2481 0.3015 9.5155 -2.8149 33.7893 -8.0803 -25.7090 0.3015 9.5155 -2.8149 243.6086 102.7459 -73.7007 -6.4562 -26.2754 -89.0545 42.6401 3.0527 -54.5061 17.5218 -6570.3504 -2583.3469 -1916.5179 -11.6477 -156.7825 -107.8736 -58.7459 33.9502 1.1570 -1508.6482 -1479.2163 -822.1443 132.0570 4.0738 -112.0140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-09T00:00:00.000 0 Electronicspectrum thiencarbazone-methyl CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767802 RMSD=2.438e-09 PG=C01 [X(C12H14N4O7S2)] 0 1.6966407512 0.0483631722 -1.8102694394 0 3.429202902 -1.610856224 1.725948319 0 1.9894215892 -1.0492874641 -2.7255141198 0 2.1221178976 1.3996501529 -2.1737147699 0 -5.0458301515 -1.1108708873 0.7208116446 0 2.0554791864 2.5967430175 2.0202025505 0 -0.3198832855 -1.9721708379 -0.915440026 0 -2.1057283071 1.8633754378 -1.1773066614 0 0.6971207247 2.2207210862 0.2649598061 0 0.0050397774 0.1731233686 -1.673013092 0 -2.0078606312 -0.4444714809 -0.6821537541 0 -3.830665205 0.6355931408 -0.1815225245 0 -2.8693779786 -1.3900705419 -0.1097086476 0 2.2892896583 -0.3703983419 -0.1885839308 0 2.8945006815 -1.5798623503 0.0706574363 0 2.2522046865 0.5326808423 0.9428052332 0 2.8479137558 -0.0227836308 2.0399225265 0 -0.7266226565 -0.8388336321 -1.0782472908 0 3.14817464 -2.7798300036 -0.7863784575 0 -2.5912699263 0.828441216 -0.7377008052 0 -3.9291799669 -0.6923172625 0.1650074659 0 1.586172009 1.8536872854 1.0100919708 0 -4.8530815893 1.6635852754 -0.0070319994 0 -5.109785247 -2.5196835611 1.0788661071 0 1.4021599241 3.8737185202 2.2364538537 0 -0.3267041684 1.1326865367 -1.5392459356 0 2.9469409566 0.4153061974 3.0214959419 0 3.8253839595 -2.5319573359 -1.6053657192 0 3.5956235735 -3.5834329942 -0.1998154932 0 2.2153136711 -3.1412223544 -1.2205348536 0 -4.4365342557 2.6065808293 -0.3545874087 0 -5.1170720289 1.7451220702 1.0466786402 0 -5.7354225411 1.4119812116 -0.5946500664 0 -6.0937865205 -2.6515253842 1.5202288176 0 -4.3280315926 -2.752483835 1.8025253889 0 -5.0034294515 -3.1331797024 0.1838017562 0 1.9038938358 4.3072471486 3.0979235301 0 0.3428276739 3.7206041895 2.4448466283 0 1.5261946533 4.5097966871 1.3596937198 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] 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 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6966,.0484,-1.8103;3.4292,-1.6109,1.7259;1.9894,-1.0493,-2.7255;2.1221,1.3997,-2.1737;-5.0458,-1.1109,.7208;2.0555,2.5967,2.0202;-.3199,-1.9722,-.9154;-2.1057,1.8634,-1.1773;.6971,2.2207,.265;.005,.1731,-1.673;-2.0079,-.4445,-.6822;-3.8307,.6356,-.1815;-2.8694,-1.3901,-.1097;2.2893,-.3704,-.1886;2.8945,-1.5799,.0707;2.2522,.5327,.9428;2.8479,-.0228,2.0399;-.7266,-.8388,-1.0782;3.1482,-2.7798,-.7864;-2.5913,.8284,-.7377;-3.9292,-.6923,.165;1.5862,1.8537,1.0101;-4.8531,1.6636,-.007;-5.1098,-2.5197,1.0789;1.4022,3.8737,2.2365;-.3267,1.1327,-1.5392;2.9469,.4153,3.0215;3.8254,-2.532,-1.6054;3.5956,-3.5834,-.1998;2.2153,-3.1412,-1.2205;-4.4365,2.6066,-.3546;-5.1171,1.7451,1.0467;-5.7354,1.412,-.5947;-6.0938,-2.6515,1.5202;-4.328,-2.7525,1.8025;-5.0034,-3.1332,.1838;1.9039,4.3072,3.0979;.3428,3.7206,2.4448;1.5262,4.5098,1.3597; 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 thiencarbazone-methyl CONF16 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 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1267 A 1117 A 1117 1632 1267 101 101 2760.3469905094 39 39 39 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 -0.0472940601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273127 0.000000 1.458846 4.712096 0.000000 1.462566 5.096959 2.513839 0.000000 7.294595 8.549063 7.834266 8.127760 0.000000 4.614707 4.435943 5.984959 4.361928 8.115628 0.000000 2.991596 4.600340 3.075869 4.349230 5.074813 5.927505 0.000000 4.260625 7.150849 5.258403 4.368358 4.592733 5.298824 4.239013 0.000000 3.166189 4.927448 4.615835 2.941413 6.654982 2.251090 4.473028 3.172348 0.000000 1.701740 5.143969 2.557307 2.497417 5.735009 4.870121 2.298212 2.749185 2.902994 0.000000 3.903698 6.059791 4.529833 4.762590 3.411988 5.749995 2.288571 2.362395 3.913719 2.327014 0.000000 5.792130 7.835220 6.571463 6.323626 2.311054 6.583342 4.434485 2.339753 4.817969 4.141383 2.177105 0.000000 5.080308 6.564336 5.528698 6.079284 2.346201 6.684716 2.736415 3.508253 5.089018 3.626262 1.401450 2.243333 0.000000 1.776642 2.550210 2.643261 2.664913 7.428276 3.706391 3.146709 5.028270 3.074834 2.777903 4.326037 6.202090 5.259069 0.000000 2.761136 1.739786 2.986512 3.809367 7.980696 4.684946 3.385049 6.198031 4.394390 3.802937 5.088122 7.085174 5.769822 1.377058 0.000000 2.850024 2.567760 4.003529 3.237477 7.484107 2.336630 4.042647 5.025654 2.393165 3.467209 4.662990 6.186761 5.570940 1.448091 2.374031 0.000000 4.019262 1.720015 4.949758 4.506089 8.076830 2.736834 4.750707 6.200543 3.579066 4.680406 5.582658 7.069066 6.259218 2.323605 2.510910 1.366410 0.000000 2.682383 5.072516 3.183500 3.784994 4.686808 5.398488 1.215071 3.035404 3.632097 1.383161 1.397849 3.551497 2.415229 3.179097 3.870612 3.852158 4.813131 0.000000 3.339757 2.785186 2.845652 4.521675 8.496985 6.162663 3.563200 7.022512 5.667318 4.402880 5.661224 7.793277 6.212910 2.626862 1.496256 3.842599 3.959727 4.343582 0.000000 4.488330 6.947362 5.334792 4.960286 3.451530 5.685525 3.610293 1.224783 3.709081 2.836384 1.401342 1.372088 2.322394 5.055552 6.045415 5.135253 6.166400 2.524418 6.779618 0.000000 6.008343 7.577998 6.596392 6.816462 1.315680 7.076426 3.978997 3.414432 5.467947 4.427798 2.114374 1.375912 1.298271 6.236828 6.881806 6.349418 7.063468 3.438535 7.439879 2.217564 0.000000 3.350498 3.989019 4.748118 3.260370 7.270195 1.338919 4.688060 4.291263 1.216696 3.538831 4.589368 5.678541 5.623864 2.622547 3.792562 1.480941 2.484690 4.118234 5.209284 4.642944 6.133141 0.000000 6.982798 9.073115 7.846635 7.308733 2.874807 7.260074 5.881651 2.992893 5.584723 5.347739 3.604854 1.460325 3.642861 7.428561 8.399465 7.257150 8.144887 4.943406 9.185392 2.519352 2.536428 6.521861 0.000000 7.827477 8.611562 8.187436 8.845388 1.455007 8.854657 5.217297 5.772857 7.540162 6.401991 4.126698 3.630496 2.776357 7.808468 8.122090 7.970843 8.395422 5.166286 8.469989 4.566484 2.359711 7.997934 4.329528 0.000000 5.576382 5.869419 7.014413 5.107733 8.289745 1.450606 6.861071 5.291552 2.667634 5.561500 6.228425 6.611696 7.173422 4.967931 6.054692 3.682205 4.160716 6.142240 7.513707 5.836676 7.318658 2.370306 7.003282 9.198969 0.000000 2.311522 5.682901 3.395980 2.543728 5.693115 4.526360 3.166910 1.956996 2.342476 1.024065 2.459334 3.790548 3.856562 3.305598 4.508422 3.629236 4.921764 2.063818 5.286717 2.421425 4.383258 3.267730 4.808079 6.562940 4.975755 0.000000 5.004384 2.452826 6.007496 5.351587 8.456167 2.560461 5.645498 6.727281 3.989951 5.545435 6.245502 7.499587 6.847875 3.369636 3.562428 2.194855 1.079451 5.645868 4.974867 6.706267 7.527775 2.822477 8.459937 8.791974 3.868237 5.659660 0.000000 3.351356 3.478942 2.612240 4.322230 9.280573 6.525402 4.239410 7.394611 5.989332 4.681567 6.263917 8.406890 6.954188 3.006525 2.140580 4.284866 4.532056 4.885211 1.091235 7.295106 8.164053 5.575712 9.771029 9.329657 7.852660 5.538395 5.555706 0.000000 4.403367 2.761761 3.921853 5.558652 9.035255 6.745006 4.294121 7.945352 6.504271 5.401326 6.440867 8.541094 6.827533 3.468462 2.139865 4.478030 4.272437 5.194832 1.090892 7.617848 8.069344 5.921490 9.947310 8.862885 8.145907 6.278576 5.175669 1.770300 0.000000 3.284854 3.535154 2.586925 4.640772 7.785587 6.591826 2.808378 6.612055 5.767325 4.009356 5.039595 7.204009 5.491316 2.957678 2.136894 4.263680 4.555812 3.738479 1.090562 6.252568 6.758082 5.506418 8.632553 7.702638 7.862658 4.982944 5.583816 1.763980 1.772759 0.000000 6.802891 9.164345 7.763992 6.912440 3.917547 6.912739 6.182745 2.581061 5.185281 5.233311 3.913397 2.069256 4.299903 7.357083 8.452882 7.122044 8.106196 5.114490 9.312769 2.591053 3.377886 6.221108 1.087909 5.365318 6.512256 4.523990 8.409241 9.809603 10.141784 8.833696 0.000000 7.580754 9.206672 8.517066 7.930710 2.875406 7.288244 6.378181 3.745435 5.885755 6.008655 4.177365 2.096276 4.027256 7.800993 8.728885 7.469072 8.219065 5.519799 9.599458 3.225522 2.851235 6.704223 1.089333 4.264933 6.960379 5.478112 8.408128 10.261299 10.288747 9.098379 1.780109 0.000000 7.653284 9.925376 8.382818 8.014645 2.927586 8.302967 6.394017 3.703772 6.539924 5.970808 4.165188 2.097988 4.037434 8.230296 9.158020 8.181633 9.092480 5.512541 9.824782 3.201043 2.875355 7.508398 1.089553 4.318572 8.063522 5.497681 9.457976 10.391594 10.591434 9.183551 1.780957 1.785301 0.000000 8.892265 9.581891 9.269938 9.877162 2.027535 9.705917 6.303330 6.600427 8.451681 7.441177 5.139685 4.338528 3.826849 8.854352 9.167280 8.951433 9.334579 6.232526 9.526319 5.429184 3.218795 8.918461 4.742579 1.086481 9.963985 7.545852 9.664058 10.400653 9.884921 8.763146 5.823152 4.528657 4.594913 0.000000 7.562652 7.841165 7.957024 8.640320 2.092900 8.331316 4.905250 5.926566 7.235263 6.278061 4.108983 3.957636 2.764142 7.309431 7.519267 7.404791 7.681264 4.993101 7.911816 4.721453 2.661735 7.538075 4.801233 1.090421 8.770972 6.501739 8.027827 8.839714 8.214874 7.218406 5.777931 4.628428 5.006992 1.791026 0.000000 7.680461 8.706605 7.855361 8.768002 2.092824 9.275375 4.948927 5.934210 7.820941 6.282051 4.117337 3.963898 2.771056 7.807393 8.050025 8.164487 8.646580 5.014765 8.216736 4.728860 2.666866 8.305086 4.802913 1.090334 9.712959 6.560356 9.157109 9.028318 8.619374 7.354079 5.792761 4.955330 4.669078 1.790784 1.794814 0.000000 6.501646 6.263612 7.912787 6.024277 9.127175 2.027384 7.777105 6.350368 3.719620 6.592303 7.222855 7.557842 8.095212 5.729749 6.693557 4.360414 4.556282 7.130369 8.176961 6.857157 8.223283 3.237274 7.892174 9.993762 1.087113 6.046217 4.030012 8.519846 8.717790 8.615437 7.417083 7.750229 8.965312 10.718047 9.505512 10.562347 0.000000 5.781365 6.202177 7.224664 5.466609 7.439965 2.092023 6.643674 4.750234 2.669659 5.445685 5.714169 5.816627 6.554618 5.240226 6.343718 4.008080 4.522430 5.860409 7.782444 5.205972 6.551457 2.662669 6.102500 8.398695 1.090439 4.797769 4.247226 8.223560 8.421632 8.001618 5.649795 5.972262 7.177284 9.104337 8.008144 8.981600 1.790974 0.000000 5.475592 6.420123 6.914255 4.744798 8.671308 2.091934 7.113378 5.160502 2.669396 5.506175 6.418992 6.788280 7.502575 5.176464 6.373211 4.064276 4.770109 6.294965 7.770142 5.908042 7.632193 2.679690 7.117867 9.671023 1.090270 4.820991 4.641655 7.978982 8.497939 8.103737 6.489617 7.202388 8.133081 10.458223 9.338564 10.120958 1.790287 1.789061 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6556,-.582,1.697;-3.4636,-1.0526,-2.146;-1.8933,-1.9269,2.2098;-2.0999,.5625,2.4919;5.0259,-.6346,-1.2297;-2.1968,3.063,-1.0808;.3766,-2.1342,.1444;2.0817,1.4618,1.604;-.774,2.1793,.4232;.0274,-.3648,1.5689;2.0207,-.5604,.3841;3.801,.6821,.2218;2.8846,-1.2394,-.4858;-2.2908,-.468,.0418;-2.8763,-1.5457,-.5844;-2.3112,.7553,-.7329;-2.9293,.569,-1.9371;.7623,-1.1034,.6592;-3.0744,-2.9671,-.161;2.5763,.643,.8391;3.9186,-.4564,-.5419;-1.6781,2.0468,-.3802;4.7934,1.7432,.3692;5.1105,-1.8468,-2.0299;-1.5803,4.3611,-.8829;.3326,.5961,1.7484;-3.0702,1.2997,-2.7191;-3.7302,-3.0218,.7095;-3.5222,-3.5495,-.9674;-2.1199,-3.42,.1094;4.3669,2.5074,1.0155;5.0211,2.1723,-.6058;5.6999,1.3423,.8217;6.0824,-1.7958,-2.5128;4.3112,-1.8561,-2.7716;5.0473,-2.7217,-1.3823;-2.1195,5.0354,-1.5435;-.5251,4.3185,-1.1544;-1.6903,4.6722,.1563; 0.2727959 0.1321482 0.1189055 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= 1117 RedAO= T EigKep= 1.43D-06 NBF= 1117 NBsUse= 1115 1.00D-06 EigRej= 4.88D-07 NBFU= 1115 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= 1216 1216 1216 1216 1216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.08094413185 -2008.22009187724 -0.139147745391 -2008.21682404173 0.003267835506 -2008.22294964112 -0.006125599386 -2008.22309291774 -0.000143276623 -2008.22310862695 -0.000015709205 -2008.22311120563 -0.000002578682 -2008.22311139673 -0.000000191098 -2008.22311142406 -0.000000027331 -2008.22311142627 -0.000000002216 -2008.22311142608 0.000000000192 -2008.22311142609 -0.000000000009 -2008.22311143 12 2.001820650079e+03 -1.025147669433e+04 3.481116878750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321388786 LenY= 11319782230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.86931 0.87596 0.88223 0.88558 0.89014 0.89544 0.90041 0.90515 0.91056 0.91215 0.91552 0.92151 0.92566 0.93250 0.93539 0.93797 0.94761 0.95255 0.95679 0.95816 0.96544 0.97615 0.97972 0.98111 0.98641 0.98711 0.99769 1.00445 1.00890 1.01362 1.01676 1.01986 1.02322 1.02882 1.03343 1.03850 1.04173 1.04479 1.04716 1.05044 1.05798 1.06503 1.06914 1.07117 1.07794 1.08106 1.08870 1.09076 1.09616 1.09672 1.10168 1.10421 1.10677 1.11252 1.11393 1.11821 1.12274 1.12671 1.13194 1.13244 1.13491 1.14188 1.14458 1.14931 1.15455 1.15560 1.16193 1.16504 1.16793 1.17659 1.18031 1.18628 1.18958 1.19120 1.19552 1.19716 1.20124 1.20500 1.20914 1.21081 1.21656 1.21959 1.22327 1.22529 1.23417 1.23782 1.24048 1.24579 1.25163 1.25416 1.25863 1.27446 1.27747 1.28231 1.28973 1.29078 1.29264 1.29678 1.30152 1.30542 1.31400 1.32035 1.32204 1.33349 1.33734 1.33941 1.34825 1.34951 1.35046 1.36760 1.36922 1.37157 1.37506 1.38133 1.38591 1.39428 1.39529 1.39981 1.40686 1.41637 1.41939 1.42366 1.43232 1.43449 1.44056 1.45199 1.45570 1.46275 1.46584 1.47161 1.47857 1.48268 1.48730 1.48971 1.49623 1.49780 1.50858 1.51269 1.52157 1.52660 1.54047 1.54514 1.54835 1.55696 1.56440 1.58470 1.58930 1.59231 1.59983 1.60889 1.61787 1.62703 1.63078 1.63315 1.64062 1.64665 1.64920 1.65955 1.67484 1.68283 1.69562 1.70484 1.71187 1.73066 1.73555 1.73855 1.74333 1.75823 1.77150 1.77956 1.78863 1.79551 1.79693 1.80798 1.81167 1.82333 1.82606 1.83702 1.83992 1.84931 1.85901 1.86514 1.87574 1.88980 1.89036 1.90709 1.91034 1.91787 1.92944 1.93150 1.93915 1.94039 1.94658 1.95332 1.95551 1.96175 1.97345 1.97685 1.98987 1.99121 1.99857 2.01004 2.02135 2.02749 2.02861 2.03912 2.05227 2.05502 2.05864 2.06992 2.07225 2.07678 2.08332 2.08466 2.10606 2.10877 2.11515 2.12390 2.13214 2.13501 2.13860 2.14557 2.15828 2.17211 2.17624 2.17745 2.18320 2.19269 2.20537 2.21551 2.22597 2.23350 2.25179 2.25555 2.26043 2.27711 2.28212 2.29711 2.31299 2.31459 2.32098 2.33269 2.35232 2.35635 2.36614 2.37715 2.38900 2.39827 2.40976 2.42087 2.43358 2.43718 2.44735 2.45824 2.46278 2.48945 2.49584 2.50755 2.51989 2.52564 2.53401 2.53837 2.55121 2.56459 2.58191 2.58798 2.62191 2.63325 2.66604 2.67191 2.70177 2.71490 2.72483 2.73965 2.74448 2.75451 2.75991 2.77313 2.78076 2.78811 2.79181 2.79683 2.80836 2.81246 2.81357 2.82749 2.83586 2.84160 2.85150 2.86587 2.87913 2.88464 2.88604 2.89637 2.90073 2.91309 2.92008 2.92241 2.92916 2.93032 2.93997 2.94137 2.94760 2.95011 2.95450 2.96297 2.97192 2.98153 2.98343 2.98591 2.98639 3.00914 3.01631 3.02068 3.02223 3.04263 3.04759 3.05648 3.06288 3.06861 3.08318 3.08754 3.09379 3.11414 3.11579 3.13399 3.14122 3.15697 3.16177 3.18093 3.20542 3.20676 3.21018 3.21560 3.21843 3.22253 3.23211 3.23631 3.25326 3.26087 3.26684 3.27444 3.28967 3.29745 3.30716 3.31583 3.32394 3.34001 3.34228 3.35345 3.35631 3.36061 3.37507 3.38198 3.38727 3.39840 3.40411 3.41801 3.42200 3.43429 3.45808 3.46735 3.47147 3.47731 3.48285 3.49195 3.51149 3.51813 3.52318 3.52546 3.53727 3.53991 3.54833 3.55678 3.56171 3.56579 3.57869 3.58230 3.58778 3.59611 3.60099 3.61010 3.62603 3.63105 3.63551 3.64577 3.65099 3.65790 3.66627 3.67007 3.67800 3.68876 3.69812 3.70370 3.71210 3.71598 3.72738 3.73551 3.74121 3.74209 3.75058 3.75700 3.76885 3.77095 3.78675 3.79661 3.80316 3.81554 3.83770 3.84369 3.85006 3.85274 3.86345 3.87064 3.88473 3.89177 3.89811 3.90993 3.92583 3.94457 3.94902 3.98273 3.99414 4.00699 4.01291 4.02429 4.03146 4.04348 4.06065 4.06235 4.07266 4.08735 4.09838 4.11532 4.12732 4.13810 4.14890 4.16746 4.18798 4.19378 4.19836 4.20436 4.20758 4.22454 4.24646 4.25367 4.26009 4.26550 4.26761 4.27382 4.28050 4.28318 4.29596 4.31715 4.32081 4.33632 4.34219 4.35065 4.35596 4.36627 4.37446 4.37999 4.39436 4.40006 4.40627 4.41091 4.42190 4.42829 4.43042 4.44320 4.45034 4.45822 4.47065 4.47637 4.49023 4.49438 4.50320 4.50602 4.51364 4.52761 4.55033 4.56291 4.57089 4.57459 4.59839 4.62612 4.63634 4.66384 4.67286 4.67643 4.69852 4.71089 4.72005 4.72837 4.73791 4.76107 4.77325 4.77994 4.79173 4.79932 4.82431 4.83949 4.84400 4.86828 4.89854 4.94651 4.95216 4.99561 4.99655 5.02102 5.03024 5.03846 5.04866 5.05349 5.05524 5.06115 5.07844 5.08417 5.09183 5.09887 5.10550 5.11525 5.12062 5.14295 5.14672 5.16233 5.16887 5.17130 5.17812 5.18647 5.20158 5.21670 5.22687 5.23840 5.24650 5.27621 5.28462 5.30900 5.31146 5.33729 5.34527 5.35382 5.36580 5.38166 5.38308 5.38760 5.39757 5.42626 5.43572 5.43931 5.47170 5.48663 5.52301 5.53316 5.55250 5.56986 5.58817 5.60788 5.61329 5.62151 5.63940 5.64816 5.66152 5.67055 5.67822 5.68818 5.69672 5.70558 5.71478 5.72887 5.73239 5.73628 5.76509 5.77543 5.78146 5.79696 5.80576 5.82631 5.83023 5.84341 5.84891 5.86474 5.87333 5.88796 5.89736 5.91609 5.97716 6.00008 6.01643 6.03400 6.04265 6.13548 6.14158 6.14987 6.20644 6.25349 6.30473 6.33530 6.33846 6.37328 6.38076 6.38510 6.45712 6.51237 6.54657 6.70181 6.71518 6.79737 6.84939 6.95586 6.98395 6.99681 7.03215 7.11883 7.15512 7.15763 7.16792 7.17610 7.23287 7.23713 7.24426 7.25889 7.26438 7.27553 7.30725 7.31671 7.32817 7.34767 7.35294 7.36364 7.37158 7.37496 7.37858 7.40541 7.40677 7.41414 7.43622 7.46147 7.49712 7.55840 7.56923 7.61535 7.65674 7.67486 7.70959 7.72069 7.73765 7.79480 7.86866 7.87267 7.90992 7.93132 7.93688 7.93990 7.95019 7.95569 7.99327 8.03468 8.03816 8.06578 8.07832 8.08882 8.09890 8.17312 8.17947 8.19967 8.25321 8.26973 8.30958 8.37251 8.38028 8.40816 8.56144 8.66126 8.70500 9.20339 10.14761 10.33234 10.45828 10.48328 10.49926 10.50849 10.57849 10.60667 10.64704 10.67835 10.73964 10.80741 10.89596 11.03346 11.11259 11.12007 11.33626 11.38533 11.53186 12.23311 14.34222 14.35433 14.38563 14.38811 14.39429 14.40692 14.40929 14.42685 14.43207 14.44136 14.45882 14.46641 14.47703 14.49141 14.49383 14.50359 14.50810 14.52327 14.52895 14.53287 14.66113 14.66816 14.68076 14.69308 14.77306 14.79248 14.85909 14.88082 14.93564 15.02191 15.06904 15.07579 15.08796 15.10335 15.22088 17.45404 17.85972 17.93273 17.96673 17.98738 18.27576 24.05421 24.28795 24.30233 24.38880 24.44601 24.65690 25.11506 25.14002 25.20720 25.25182 25.37003 25.51368 35.99019 36.09287 36.22795 36.27913 50.08401 50.18890 50.21890 50.27748 50.45507 50.47658 50.48212 189.61062 190.22677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H 1.194457 -0.307520 -0.633011 -0.636982 -0.602176 -0.582796 -0.822461 -0.846925 -0.706356 -0.625202 -0.678263 -0.810337 -0.728134 0.195817 0.479323 0.157946 -0.420403 1.420339 -0.539930 1.157945 1.349041 0.645212 -0.147254 -0.116424 -0.054984 0.333968 0.197182 0.197598 0.156481 0.197674 0.184687 0.174647 0.174249 0.168872 0.180020 0.179982 0.160514 0.178596 0.174609 -0.00000 6.4983 3.6058 -10.7143 13.0394 -104.2667 -147.1759 -163.9651 0.1001 9.0953 -3.0764 34.2025 -8.7066 -25.4959 0.1001 9.0953 -3.0764 245.6060 99.9428 -69.6391 -7.9982 -23.8198 -87.7250 41.4456 3.2462 -52.3715 17.3332 -6516.9677 -2593.3678 -1901.8981 -15.2704 -164.1121 -106.4589 -62.4976 28.9346 -1.0754 -1507.0791 -1472.0296 -816.5889 127.2041 3.4487 -110.5606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-09T00:00:00.000 0 Single Point thiencarbazone-methyl CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.2231114 RMSD=5.102e-09 Dipole=-2.6981756,-0.0959354,4.3621481 Quadrupole=25.0662279,-9.306806,-15.7594219,-1.6729566,7.5762505,5.7478078 PG=C01 [X(C12H14N4O7S2)] 0 1.6966407512 0.0483631722 -1.8102694394 0 3.429202902 -1.610856224 1.725948319 0 1.9894215892 -1.0492874641 -2.7255141198 0 2.1221178976 1.3996501529 -2.1737147699 0 -5.0458301515 -1.1108708873 0.7208116446 0 2.0554791864 2.5967430175 2.0202025505 0 -0.3198832855 -1.9721708379 -0.915440026 0 -2.1057283071 1.8633754378 -1.1773066614 0 0.6971207247 2.2207210862 0.2649598061 0 0.0050397774 0.1731233686 -1.673013092 0 -2.0078606312 -0.4444714809 -0.6821537541 0 -3.830665205 0.6355931408 -0.1815225245 0 -2.8693779786 -1.3900705419 -0.1097086476 0 2.2892896583 -0.3703983419 -0.1885839308 0 2.8945006815 -1.5798623503 0.0706574363 0 2.2522046865 0.5326808423 0.9428052332 0 2.8479137558 -0.0227836308 2.0399225265 0 -0.7266226565 -0.8388336321 -1.0782472908 0 3.14817464 -2.7798300036 -0.7863784575 0 -2.5912699263 0.828441216 -0.7377008052 0 -3.9291799669 -0.6923172625 0.1650074659 0 1.586172009 1.8536872854 1.0100919708 0 -4.8530815893 1.6635852754 -0.0070319994 0 -5.109785247 -2.5196835611 1.0788661071 0 1.4021599241 3.8737185202 2.2364538537 0 -0.3267041684 1.1326865367 -1.5392459356 0 2.9469409566 0.4153061974 3.0214959419 0 3.8253839595 -2.5319573359 -1.6053657192 0 3.5956235735 -3.5834329942 -0.1998154932 0 2.2153136711 -3.1412223544 -1.2205348536 0 -4.4365342557 2.6065808293 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