Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dazomet CONF2 water EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 43 43 274 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(C5H10N2S2)] C1[X(C5H10N2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 152.19689999999997 0 1 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1286,1.6069,-.1071;2.3824,.3941,.5886;-2.0431,-.3349,-.1942;.3068,-1.0452,-.2175;-1.0876,-1.2865,-.6537;-1.7549,.9642,-.7051;-2.2734,-.3716,1.241;.821,.147,.0555;1.1524,-2.2246,-.1387;-1.109,-1.3255,-1.7447;-1.3629,-2.2709,-.281;-1.7411,.9446,-1.7936;-2.5013,1.6896,-.3836;-3.0999,.2925,1.4899;-1.4115,-.0733,1.8463;-2.5569,-1.3813,1.5335;.5983,-3.0761,-.5252;1.4461,-2.4346,.8894;2.0535,-2.0984,-.7352; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460903/Gau-474536.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460903/" 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 Dazomet CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 6 8 8 5 6 7 5 8 9 10 11 12 13 14 15 16 17 18 19 1.8481 1.7492 1.6683 1.4247 1.4255 1.454 1.4808 1.3267 1.4534 1.092 1.088 1.0888 1.0893 1.089 1.0947 1.0887 1.0869 1.0896 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 5 5 8 3 3 3 4 4 10 1 1 1 3 3 12 3 3 3 14 14 15 1 1 2 4 4 4 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 7 8 9 9 4 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 2 4 4 17 18 19 18 19 19 102.5686 110.9501 114.0631 114.1313 124.8947 115.5672 119.5045 115.3189 109.4495 108.9166 108.5787 106.5483 107.7557 112.2628 108.5825 106.0148 110.1479 111.2553 108.4098 109.2977 114.4692 109.2626 107.7534 107.8488 108.005 114.47 121.3574 124.1688 108.6543 111.3684 110.9776 108.7818 108.5489 108.4448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 3 12 13 2 4 4 10 11 4 10 11 1 12 13 1 12 13 14 15 16 14 15 16 3 10 11 3 10 11 1 2 1 2 17 18 19 17 18 19 31.925 -90.1001 153.5961 179.8748 -0.8004 62.7705 -59.9717 -177.5458 -67.8014 169.4564 51.8823 -63.2508 57.8791 178.1221 67.2854 -171.5847 -51.3418 -172.9433 66.1061 -55.144 58.0712 -62.8794 175.8705 -28.5552 94.6495 -149.5334 153.5729 -83.2223 32.5948 -1.1186 178.1386 176.6756 -4.0672 5.6939 -114.1071 124.9704 -172.3006 67.8985 -53.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 283 A 274 A 432 283 660.1379362676 19 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= 274 RedAO= T EigKep= 2.36D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Berny optimization. local minimum Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00217 0.00845 0.01279 0.01350 0.01883 0.03198 0.04595 0.04868 0.06167 0.06767 0.07120 0.07223 0.07494 0.07710 0.07763 0.10098 0.10570 0.11046 0.12019 0.15033 0.15946 0.15995 0.16004 0.16087 0.16278 0.16561 0.17000 0.19170 0.20945 0.24356 0.25133 0.29041 0.30795 0.33103 0.34383 0.34672 0.34822 0.34899 0.34942 0.34954 0.34963 0.35051 0.35232 0.35578 0.37920 0.38497 0.39023 0.40614 0.47010 0.67183 -1.85521440e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.56838 3.35178 3.20750 2.71334 2.71009 2.77933 2.84367 2.52127 2.77581 2.06354 2.05506 2.05687 2.05807 2.06091 2.07244 2.06082 2.05722 2.06391 2.05933 1.79038 1.93911 1.98667 1.99843 2.18172 2.00204 2.09917 2.01387 1.91357 1.90454 1.87924 1.84835 1.90092 1.96410 1.87500 1.83474 1.92440 1.94448 1.91796 1.90160 1.97750 1.90068 1.89143 1.89783 1.89345 2.00085 2.11485 2.16744 1.88973 1.93391 1.93006 1.90692 1.90366 1.89923 0.51574 -1.60566 2.63520 -3.10925 0.02302 1.10858 -1.01624 -3.09684 -1.17824 2.98012 0.89952 -1.08019 1.01286 -3.13586 1.20053 -2.98960 -0.85514 -3.04999 1.12634 -0.98242 0.97591 -1.13094 3.04348 -0.51608 1.62710 -2.62464 2.65014 -1.48986 0.54158 -0.03097 3.10037 3.08471 -0.06713 0.12911 -1.96187 2.21382 -2.98912 1.20308 -0.90441 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00003 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00007 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00003 0.00007 -0.00010 0.00004 0.00003 0.00006 0.00001 -0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00029 0.00030 0.00032 -0.00013 -0.00012 -0.00027 -0.00026 -0.00027 -0.00036 -0.00035 -0.00037 -0.00016 -0.00017 -0.00020 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00012 -0.00021 -0.00021 -0.00022 0.00050 0.00055 0.00049 0.00033 0.00039 0.00032 -0.00026 -0.00024 -0.00009 -0.00007 0.00080 0.00080 0.00079 0.00064 0.00065 0.00063 0.00008 -0.00001 0.00003 -0.00001 -0.00005 -0.00005 -0.00001 0.00006 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00000 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 0.00002 -0.00007 -0.00006 -0.00006 -0.00011 -0.00011 -0.00010 0.00006 0.00009 0.00008 0.00000 0.00003 0.00002 -0.00006 -0.00008 0.00000 -0.00002 -0.00005 -0.00004 -0.00005 -0.00010 -0.00010 -0.00011 0.00005 0.00001 0.00003 -0.00007 -0.00005 -0.00004 0.00006 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00006 0.00005 0.00003 0.00004 0.00006 -0.00010 0.00005 0.00002 0.00008 0.00001 -0.00004 -0.00004 -0.00004 -0.00005 0.00001 -0.00000 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00032 0.00031 0.00033 -0.00010 -0.00010 -0.00024 -0.00026 -0.00027 -0.00037 -0.00039 -0.00040 -0.00023 -0.00023 -0.00021 -0.00010 -0.00010 -0.00009 -0.00018 -0.00017 -0.00018 -0.00032 -0.00031 -0.00032 0.00056 0.00064 0.00056 0.00033 0.00042 0.00034 -0.00032 -0.00032 -0.00008 -0.00008 0.00075 0.00076 0.00074 0.00054 0.00055 0.00053 3.56843 3.35178 3.20753 2.71327 2.71003 2.77929 2.84374 2.52129 2.77578 2.06355 2.05506 2.05688 2.05808 2.06092 2.07246 2.06083 2.05723 2.06393 2.05932 1.79032 1.93916 1.98671 1.99847 2.18178 2.00194 2.09921 2.01388 1.91365 1.90454 1.87920 1.84831 1.90088 1.96405 1.87501 1.83474 1.92442 1.94452 1.91794 1.90162 1.97749 1.90070 1.89142 1.89782 1.89344 2.00086 2.11485 2.16743 1.88973 1.93393 1.93008 1.90691 1.90365 1.89923 0.51606 -1.60535 2.63553 -3.10935 0.02292 1.10835 -1.01651 -3.09712 -1.17861 2.97973 0.89912 -1.08042 1.01263 -3.13607 1.20043 -2.98971 -0.85522 -3.05017 1.12617 -0.98260 0.97559 -1.13125 3.04317 -0.51553 1.62775 -2.62408 2.65047 -1.48944 0.54192 -0.03129 3.10006 3.08463 -0.06721 0.12986 -1.96111 2.21456 -2.98858 1.20363 -0.90388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001721 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.276167e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 6 8 8 5 6 7 5 8 9 10 11 12 13 14 15 16 17 18 19 1.8883 1.7737 1.6973 1.4358 1.4341 1.4708 1.5048 1.3342 1.4689 1.092 1.0875 1.0884 1.0891 1.0906 1.0967 1.0905 1.0886 1.0922 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 6 5 5 8 3 3 3 4 4 10 1 1 1 3 3 12 3 3 3 14 14 15 1 1 2 4 4 4 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 7 8 9 9 4 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 2 4 4 17 18 19 18 19 19 102.5812 111.1028 113.8281 114.5016 125.0032 114.7083 120.2735 115.386 109.6394 109.1219 107.6725 105.9024 108.9146 112.5349 107.4296 105.1231 110.2598 111.4107 109.8912 108.9535 113.3022 108.901 108.3709 108.7377 108.4864 114.6404 121.172 124.1852 108.2737 110.8049 110.5845 109.2587 109.0718 108.8179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 3 12 13 2 4 4 10 11 4 10 11 1 12 13 1 12 13 14 15 16 14 15 16 3 10 11 3 10 11 1 2 1 2 17 18 19 17 18 29.5499 -91.9978 150.9856 -178.1467 1.3189 63.5172 -58.2265 -177.4361 -67.508 170.7484 51.5387 -61.8903 58.0327 -179.6716 68.7853 -171.2917 -48.9959 -174.7517 64.5347 -56.2885 55.9156 -64.7979 174.3788 -29.5694 93.2261 -150.3809 151.8419 -85.3627 31.0303 -1.7744 177.6384 176.7411 -3.8461 7.3977 -112.4071 126.8428 -171.2638 68.9314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0183023076 PCM SMD-Coulomb. 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0.000000 2.921853 0.000000 2.774542 4.619111 0.000000 2.715849 2.684369 2.485696 0.000000 3.128760 4.108343 1.435837 1.504807 0.000000 1.888305 4.452837 1.434117 2.960090 2.366662 0.000000 3.286975 4.824136 1.470760 3.068439 2.435374 2.443217 0.000000 1.773685 1.697336 2.956058 1.334198 2.519497 2.858453 3.399100 0.000000 4.088191 3.032744 3.740641 1.468895 2.503995 4.403802 4.145787 2.431812 0.000000 3.497475 4.576677 2.075568 2.110577 1.091976 2.603333 3.368218 3.028753 2.939840 0.000000 4.108964 4.723290 2.065735 2.084192 1.087489 3.304735 2.615413 3.297068 2.514658 1.773394 0.000000 2.445750 4.881812 2.079053 3.307484 2.609253 1.088448 3.375870 3.311195 4.663569 2.367999 3.592708 0.000000 2.413478 5.199424 2.093591 3.949671 3.324895 1.089085 2.645772 3.719232 5.396499 3.610318 4.142898 1.782545 0.000000 3.669883 5.598929 2.096299 4.060089 3.357306 2.667083 1.090586 4.205974 5.215430 4.155030 3.593971 3.622874 2.405738 0.000000 2.947682 4.057202 2.154527 2.845261 2.788468 2.800860 1.096691 2.887158 3.866270 3.806421 3.043012 3.814602 3.056330 1.773700 0.000000 4.261147 5.404904 2.095600 3.411291 2.658017 3.361214 1.090539 4.045150 4.171105 3.611238 2.369207 4.159054 3.629348 1.772784 1.774951 0.000000 4.791306 4.105769 3.832557 2.084607 2.466691 4.709110 4.326905 3.303852 1.088634 2.744829 2.118436 4.860684 5.708784 5.401268 4.291939 4.138450 0.000000 4.498801 3.055807 4.217846 2.118996 3.186618 4.966836 4.249201 2.814648 1.092175 3.846408 3.026142 5.411364 5.859024 5.313617 3.775931 4.173656 1.778286 0.000000 4.389869 2.869780 4.533452 2.114426 3.276831 4.955105 5.082764 2.699814 1.089749 3.446162 3.454349 5.065829 5.988163 6.121223 4.750911 5.210136 1.774247 1.774322 0.000000 C5H10N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1566,-1.6697,-.2181;-2.4864,-.566,.3594;2.0122,.388,-.0744;-.3915,.9897,-.2706;1.0421,1.3067,-.6002;1.8397,-.9212,-.6337;2.1226,.4152,1.392;-.8771,-.2363,-.0678;-1.2806,2.1575,-.2112;1.1303,1.351,-1.6877;1.2302,2.2965,-.1906;1.9199,-.8812,-1.7184;2.5696,-1.6237,-.2338;2.9403,-.2385,1.6978;1.2088,.0873,1.902;2.35,1.4331,1.7103;-.7243,3.0279,-.5551;-1.6254,2.331,.8105;-2.1478,2.0121,-.8549; 1.7317042 1.0367612 0.7591153 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= 283 283 283 283 283 MxSgAt= 19 MxSgA2= 19. 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= 274 RedAO= T EigKep= 2.59D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 283 283 283 283 283 MxSgAt= 19 MxSgA2= 19. 1 2.75113159e+00 2.03805587e+00 -5.77904636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002010513 0.014049857 0.000518361 0.017645419 0.002984281 0.006333101 -0.005925008 -0.001413432 -0.002243962 0.002039215 -0.002211401 0.000141094 -0.005059312 -0.009242827 -0.004976434 -0.007929368 0.005113825 -0.006534063 -0.004765089 -0.001830925 0.009329555 -0.005003763 0.000753300 -0.002035401 0.002854908 -0.008265911 -0.001032083 0.001117096 0.000531721 -0.000963366 0.000512984 -0.000405397 0.000700218 0.000954009 -0.000373145 -0.000626728 0.000169025 0.000700812 0.001061147 -0.001004468 0.001507314 -0.000082645 0.002200607 0.000343622 -0.000158686 -0.000050355 -0.001756793 0.000070156 -0.001316332 -0.000982964 -0.000554693 0.000272338 0.000103500 0.001953913 0.001277580 0.000394562 -0.000899486 0.017645419 0.004449580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1102.59537106856 -1102.59537144077 -0.000000372207 -1102.59537144434 -0.000000003577 -1102.59537144488 -0.000000000533 -1102.59537144507 -0.000000000191 -1102.59537144508 -0.000000000008 -1102.59537145 6 1.100025342007e+03 -3.909982115638e+03 1.055005982069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549581486 LenY= 7549500956 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) PT4580.300S 2024-08-21T20:40:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C H H H H H H H H H H -0.118727 -0.628611 -0.012293 0.226357 -0.315031 -0.466735 -0.368919 0.120837 -0.340222 0.204436 0.198679 0.226495 0.224664 0.165339 0.172265 0.164288 0.166052 0.197241 0.183884 0.00000 -88.86005 -88.79911 -14.37126 -14.33516 -10.28375 -10.24056 -10.22915 -10.19864 -10.18822 -7.94644 -7.88662 -5.91016 -5.90609 -5.90080 -5.85081 -5.84493 -5.84192 -0.99520 -0.93660 -0.81239 -0.73869 -0.72893 -0.69215 -0.68260 -0.61243 -0.53813 -0.51395 -0.49266 -0.48319 -0.46444 -0.45206 -0.42594 -0.40352 -0.39246 -0.38818 -0.38226 -0.36836 -0.35385 -0.34740 -0.25298 -0.24725 -0.22716 -0.21900 -0.03560 0.00232 0.00667 0.01639 0.02610 0.03047 0.03886 0.04300 0.04819 0.05360 0.05650 0.06035 0.06549 0.07929 0.08101 0.08327 0.08783 0.09479 0.10023 0.10956 0.11428 0.11805 0.12747 0.13053 0.13524 0.14175 0.14969 0.15456 0.16554 0.17650 0.17953 0.18209 0.18724 0.19633 0.19799 0.20348 0.21270 0.22113 0.22843 0.23303 0.23931 0.24550 0.24992 0.25774 0.25979 0.26634 0.27332 0.27630 0.28994 0.29672 0.30344 0.31045 0.31570 0.33448 0.33864 0.34025 0.36216 0.37500 0.37935 0.39068 0.39860 0.42036 0.44409 0.46216 0.46957 0.48361 0.49383 0.52301 0.54018 0.54514 0.56239 0.56427 0.58818 0.59595 0.61421 0.62988 0.64058 0.65524 0.66155 0.67223 0.68180 0.68874 0.71207 0.71920 0.72324 0.72530 0.74244 0.75521 0.77509 0.79523 0.81760 0.83394 0.83740 0.84644 0.85584 0.86861 0.89234 0.90768 0.91285 0.93768 0.94791 0.96683 0.98447 1.01298 1.02156 1.06346 1.09955 1.11460 1.14800 1.17006 1.19116 1.19312 1.20864 1.22618 1.29687 1.32248 1.37249 1.41726 1.42040 1.43505 1.45979 1.47765 1.49055 1.51667 1.54666 1.56438 1.57073 1.57987 1.58725 1.59459 1.61573 1.64764 1.66092 1.67279 1.68299 1.69449 1.71764 1.73174 1.74751 1.75645 1.76982 1.78047 1.79270 1.81426 1.83318 1.85643 1.86336 1.88494 1.90419 1.92816 1.95153 1.96642 1.99230 2.03055 2.04276 2.07657 2.08588 2.10621 2.14536 2.15052 2.17396 2.21697 2.23600 2.32762 2.37939 2.41292 2.43453 2.43966 2.45666 2.48935 2.50839 2.52049 2.53149 2.55580 2.56096 2.58140 2.59934 2.61117 2.64090 2.65062 2.67494 2.70027 2.71800 2.76411 2.78540 2.79571 2.84455 2.85922 2.86387 2.88787 2.92619 2.99572 3.03706 3.09353 3.16891 3.18910 3.44024 3.50588 3.51558 3.54778 3.67279 3.71379 3.73756 3.77248 3.79248 3.81834 3.83394 3.85331 3.99590 4.17408 4.68657 4.82502 4.85905 4.96766 7.92961 7.99888 17.33096 17.36030 17.40916 17.46908 17.49504 17.57028 23.65281 23.82890 23.87511 23.94551 23.95216 35.50520 35.51184 189.09680 189.17868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C H H H H H H H H H H -0.129833 -0.632162 -0.009165 0.229632 -0.322435 -0.449472 -0.371943 0.100092 -0.335649 0.207814 0.200619 0.228119 0.225473 0.167274 0.174521 0.166243 0.167751 0.198113 0.185010 0.00000 2.91027111e+00 2.08230318e+00 -5.85524189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3972 5.2927 -1.4883 9.2166 -80.9858 -65.6481 -68.9430 -8.5290 2.7506 0.2063 -9.1269 6.2109 2.9160 -8.5290 2.7506 0.2063 50.4824 35.4880 -6.4736 15.2160 4.0586 -0.3108 14.7878 7.3469 -3.8484 2.5025 -1357.3421 -692.1818 -256.7316 -59.7227 30.2242 -31.1285 -2.5190 2.1854 0.8484 -320.4993 -247.6388 -166.4580 4.4603 2.4754 -5.4756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1102.5953714 9.324E-9 1.276E-5 -6.9343289,5.1512958,1.7830331,-5.7627312,-2.8523408,-0.4509993 C01 [X(C5H10N2S2)] -2.9423726 -1.9420616 -0.8481412 0.000013129 0.000008699 0.000002118 0.000018356 -0.000009639 0.000006740 0.000014711 0.000011675 0.000017892 -0.000001763 -0.000054095 -0.000006784 -0.000010987 0.000009142 0.000003833 -0.000017974 -0.000022861 -0.000006437 -0.000005938 0.000003844 -0.000032541 -0.000001555 0.000037377 -0.000002441 -0.000014245 0.000018031 0.000001477 -0.000001217 -0.000008404 -0.000001418 -0.000002052 -0.000001582 0.000005779 0.000003742 -0.000000889 -0.000005741 0.000005400 0.000004327 -0.000004207 0.000001422 0.000010386 -0.000000602 0.000008309 0.000006710 0.000004653 -0.000002188 0.000005025 0.000003018 -0.000006618 -0.000006165 0.000004145 -0.000001460 -0.000004368 0.000007913 0.000000928 -0.000007213 0.000002604 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1124,1.6414,-.1571;2.4298,.4129,.5945;-2.0588,-.3355,-.1981;.3254,-1.0381,-.2251;-1.091,-1.2861,-.6687;-1.789,.9749,-.7145;-2.2819,-.3845,1.2549;.8454,.1616,.0401;1.1572,-2.2446,-.1237;-1.0977,-1.3067,-1.7604;-1.3514,-2.2739,-.2958;-1.7877,.9582,-1.8028;-2.517,1.7012,-.356;-3.0922,.2986,1.512;-1.3966,-.1062,1.8393;-2.5757,-1.3971,1.5332;.5925,-3.0833,-.5272;1.4153,-2.4515,.9171;2.0763,-2.1254,-.6968; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dazomet CONF2 water EM64L-G16RevC.01 51 C1[X(C5H10N2S2)] 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 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1124,1.6414,-.1571;2.4298,.4129,.5945;-2.0588,-.3355,-.1981;.3254,-1.0381,-.2251;-1.091,-1.2861,-.6687;-1.789,.9749,-.7145;-2.2819,-.3845,1.2549;.8454,.1616,.0401;1.1572,-2.2446,-.1237;-1.0977,-1.3067,-1.7604;-1.3514,-2.2739,-.2958;-1.7877,.9582,-1.8028;-2.517,1.7012,-.356;-3.0922,.2986,1.512;-1.3966,-.1062,1.8393;-2.5757,-1.3971,1.5332;.5926,-3.0833,-.5272;1.4153,-2.4515,.9171;2.0763,-2.1254,-.6968; Optimization Dazomet CONF2 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 32 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 4.5500000 4.5500000 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 6 8 8 5 6 7 5 8 9 10 11 12 13 14 15 16 17 18 19 1.8883 1.7737 1.6973 1.4358 1.4341 1.4708 1.5048 1.3342 1.4689 1.092 1.0875 1.0884 1.0891 1.0906 1.0967 1.0905 1.0886 1.0922 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 5 5 6 5 5 8 3 3 3 4 4 10 1 1 1 3 3 12 3 3 3 14 14 15 1 1 2 4 4 4 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 7 7 8 9 9 4 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 2 4 4 17 18 19 18 19 19 102.5812 111.1028 113.8281 114.5016 125.0032 114.7083 120.2735 115.386 109.6394 109.1219 107.6725 105.9024 108.9146 112.5349 107.4296 105.1231 110.2598 111.4107 109.8912 108.9535 113.3022 108.901 108.3709 108.7377 108.4864 114.6404 121.172 124.1852 108.2737 110.8049 110.5845 109.2587 109.0718 108.8179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 6 6 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 9 9 9 5 5 9 9 5 5 5 8 8 8 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 3 12 13 2 4 4 10 11 4 10 11 1 12 13 1 12 13 14 15 16 14 15 16 3 10 11 3 10 11 1 2 1 2 17 18 19 17 18 19 29.5499 -91.9978 150.9856 -178.1467 1.3189 63.5172 -58.2265 -177.4361 -67.508 170.7484 51.5387 -61.8903 58.0327 -179.6716 68.7853 -171.2917 -48.9959 -174.7517 64.5347 -56.2885 55.9156 -64.7979 174.3788 -29.5694 93.2261 -150.3809 151.8419 -85.3627 31.0303 -1.7744 177.6384 176.7411 -3.8461 7.3977 -112.4071 126.8428 -171.2638 68.9314 -51.8187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00215 0.00326 0.00521 0.00923 0.01428 0.02713 0.04714 0.04921 0.05159 0.05390 0.05834 0.05994 0.06093 0.06111 0.07181 0.08587 0.09248 0.10854 0.11137 0.12595 0.12934 0.14458 0.15069 0.15078 0.17080 0.17424 0.18000 0.18312 0.19060 0.20707 0.21236 0.22283 0.25201 0.27903 0.30888 0.31959 0.32870 0.33207 0.33286 0.33791 0.33971 0.34059 0.34208 0.34463 0.35106 0.35202 0.35626 0.36023 0.37689 0.54042 Angle between quadratic step and forces= 79.92 degrees. 1 2 0.00048041 0.00000013 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.56838 3.35178 3.20750 2.71334 2.71009 2.77933 2.84367 2.52127 2.77581 2.06354 2.05506 2.05687 2.05807 2.06091 2.07244 2.06082 2.05722 2.06391 2.05933 1.79038 1.93911 1.98667 1.99843 2.18172 2.00204 2.09917 2.01387 1.91357 1.90454 1.87924 1.84835 1.90092 1.96410 1.87500 1.83474 1.92440 1.94448 1.91796 1.90160 1.97750 1.90068 1.89143 1.89783 1.89345 2.00085 2.11485 2.16744 1.88973 1.93391 1.93006 1.90692 1.90366 1.89923 0.51574 -1.60566 2.63520 -3.10925 0.02302 1.10858 -1.01624 -3.09684 -1.17824 2.98012 0.89952 -1.08019 1.01286 -3.13586 1.20053 -2.98960 -0.85514 -3.04999 1.12634 -0.98242 0.97591 -1.13094 3.04348 -0.51608 1.62710 -2.62464 2.65014 -1.48986 0.54158 -0.03097 3.10037 3.08471 -0.06713 0.12911 -1.96187 2.21382 -2.98912 1.20308 -0.90441 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00002 0.00007 -0.00005 -0.00009 -0.00009 0.00003 0.00009 -0.00008 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00011 0.00005 0.00003 0.00006 0.00009 -0.00011 0.00003 0.00002 0.00008 -0.00002 -0.00001 -0.00004 -0.00003 -0.00007 -0.00000 -0.00006 0.00004 0.00005 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00007 0.00001 -0.00008 -0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00041 0.00040 0.00040 -0.00001 -0.00000 -0.00031 -0.00036 -0.00036 -0.00046 -0.00052 -0.00051 -0.00035 -0.00037 -0.00026 -0.00021 -0.00023 -0.00012 -0.00039 -0.00037 -0.00037 -0.00054 -0.00053 -0.00052 0.00085 0.00095 0.00089 0.00040 0.00051 0.00044 -0.00060 -0.00059 -0.00013 -0.00012 0.00094 0.00095 0.00093 0.00052 0.00053 0.00050 0.00014 -0.00002 0.00007 -0.00005 -0.00009 -0.00009 0.00003 0.00009 -0.00008 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00011 0.00005 0.00003 0.00006 0.00009 -0.00011 0.00003 0.00002 0.00008 -0.00002 -0.00001 -0.00004 -0.00003 -0.00007 -0.00000 -0.00006 0.00004 0.00005 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00007 0.00001 -0.00008 -0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00041 0.00040 0.00040 -0.00001 -0.00000 -0.00031 -0.00036 -0.00036 -0.00046 -0.00052 -0.00051 -0.00035 -0.00037 -0.00026 -0.00021 -0.00023 -0.00012 -0.00039 -0.00037 -0.00037 -0.00054 -0.00053 -0.00052 0.00085 0.00095 0.00089 0.00040 0.00051 0.00044 -0.00060 -0.00059 -0.00013 -0.00012 0.00094 0.00095 0.00093 0.00052 0.00053 0.00050 3.56852 3.35176 3.20756 2.71329 2.71000 2.77925 2.84370 2.52136 2.77573 2.06354 2.05507 2.05687 2.05807 2.06092 2.07248 2.06083 2.05724 2.06394 2.05933 1.79027 1.93916 1.98670 1.99849 2.18181 2.00193 2.09920 2.01388 1.91365 1.90452 1.87923 1.84831 1.90088 1.96403 1.87500 1.83469 1.92444 1.94453 1.91800 1.90162 1.97751 1.90071 1.89140 1.89783 1.89342 2.00092 2.11486 2.16736 1.88972 1.93396 1.93008 1.90690 1.90365 1.89922 0.51616 -1.60526 2.63559 -3.10926 0.02301 1.10828 -1.01661 -3.09720 -1.17869 2.97961 0.89901 -1.08054 1.01249 -3.13612 1.20032 -2.98983 -0.85526 -3.05038 1.12597 -0.98279 0.97537 -1.13146 3.04297 -0.51524 1.62806 -2.62375 2.65054 -1.48935 0.54202 -0.03157 3.09978 3.08458 -0.06725 0.13006 -1.96092 2.21475 -2.98860 1.20361 -0.90391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.002151 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.721256e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 283 A 274 A 274 432 283 43 43 652.3736447225 19 19 19 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 -0.0184085095 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.921853 0.000000 2.774542 4.619111 0.000000 2.715849 2.684369 2.485696 0.000000 3.128760 4.108343 1.435837 1.504807 0.000000 1.888305 4.452837 1.434117 2.960090 2.366662 0.000000 3.286975 4.824136 1.470760 3.068439 2.435374 2.443217 0.000000 1.773685 1.697336 2.956058 1.334198 2.519497 2.858453 3.399100 0.000000 4.088191 3.032744 3.740641 1.468895 2.503995 4.403802 4.145787 2.431812 0.000000 3.497475 4.576677 2.075568 2.110577 1.091976 2.603333 3.368218 3.028753 2.939840 0.000000 4.108964 4.723290 2.065735 2.084192 1.087489 3.304735 2.615413 3.297068 2.514658 1.773394 0.000000 2.445750 4.881812 2.079053 3.307484 2.609253 1.088448 3.375870 3.311195 4.663569 2.367999 3.592708 0.000000 2.413478 5.199424 2.093591 3.949671 3.324895 1.089085 2.645772 3.719232 5.396499 3.610318 4.142898 1.782545 0.000000 3.669883 5.598929 2.096299 4.060089 3.357306 2.667083 1.090586 4.205974 5.215430 4.155030 3.593971 3.622874 2.405738 0.000000 2.947682 4.057202 2.154527 2.845261 2.788468 2.800860 1.096691 2.887158 3.866270 3.806421 3.043012 3.814602 3.056330 1.773700 0.000000 4.261147 5.404904 2.095600 3.411291 2.658017 3.361214 1.090539 4.045150 4.171105 3.611238 2.369207 4.159054 3.629348 1.772784 1.774951 0.000000 4.791306 4.105769 3.832557 2.084607 2.466691 4.709110 4.326905 3.303852 1.088634 2.744829 2.118436 4.860684 5.708784 5.401268 4.291939 4.138450 0.000000 4.498801 3.055807 4.217846 2.118996 3.186618 4.966836 4.249201 2.814648 1.092175 3.846408 3.026142 5.411364 5.859024 5.313617 3.775931 4.173656 1.778286 0.000000 4.389869 2.869780 4.533452 2.114426 3.276831 4.955105 5.082764 2.699814 1.089749 3.446162 3.454349 5.065829 5.988163 6.121223 4.750911 5.210136 1.774247 1.774322 0.000000 C5H10N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1566,-1.6697,-.2181;-2.4864,-.566,.3594;2.0122,.388,-.0744;-.3915,.9897,-.2706;1.0421,1.3067,-.6002;1.8397,-.9212,-.6337;2.1226,.4152,1.392;-.8771,-.2363,-.0678;-1.2806,2.1575,-.2112;1.1303,1.351,-1.6877;1.2302,2.2965,-.1906;1.9199,-.8812,-1.7184;2.5696,-1.6237,-.2338;2.9403,-.2385,1.6978;1.2088,.0873,1.902;2.35,1.4331,1.7103;-.7243,3.0279,-.5551;-1.6254,2.331,.8105;-2.1478,2.0121,-.8549; 1.7317042 1.0367612 0.7591153 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= 274 RedAO= T EigKep= 2.59D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 283 283 283 283 283 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1102.59537144509 -1102.59537145 1 1.100025340331e+03 -3.909982122890e+03 1.055005990997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549581486 LenY= 7549500956 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5859 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=721185185. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.66D-14 1.67D-09 XBig12= 1.76D+02 8.42D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.66D-14 1.67D-09 XBig12= 3.83D+01 1.13D+00. 57 vectors produced by pass 2 Test12= 1.66D-14 1.67D-09 XBig12= 5.61D-01 1.49D-01. 57 vectors produced by pass 3 Test12= 1.66D-14 1.67D-09 XBig12= 2.07D-03 8.30D-03. 57 vectors produced by pass 4 Test12= 1.66D-14 1.67D-09 XBig12= 6.06D-06 3.91D-04. 46 vectors produced by pass 5 Test12= 1.66D-14 1.67D-09 XBig12= 9.25D-09 9.99D-06. 14 vectors produced by pass 6 Test12= 1.66D-14 1.67D-09 XBig12= 1.41D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.67D-09 XBig12= 2.02D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 348 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.944 7.518 173.092 -15.689 -3.071 130.276 227.921 11.597 186.608 -21.328 -4.617 137.166 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2689.200S 2024-08-21T20:46:39.000 -88.86005 -88.79911 -14.37126 -14.33516 -10.28375 -10.24056 -10.22915 -10.19864 -10.18822 -7.94644 -7.88662 -5.91016 -5.90609 -5.90080 -5.85081 -5.84493 -5.84192 -0.99520 -0.93660 -0.81239 -0.73869 -0.72893 -0.69215 -0.68260 -0.61243 -0.53813 -0.51395 -0.49266 -0.48319 -0.46444 -0.45206 -0.42594 -0.40352 -0.39246 -0.38818 -0.38226 -0.36836 -0.35385 -0.34740 -0.25298 -0.24725 -0.22716 -0.21900 -0.03560 0.00232 0.00667 0.01639 0.02610 0.03047 0.03886 0.04300 0.04819 0.05360 0.05650 0.06035 0.06549 0.07929 0.08101 0.08327 0.08783 0.09479 0.10023 0.10956 0.11428 0.11805 0.12747 0.13053 0.13524 0.14175 0.14969 0.15456 0.16554 0.17650 0.17953 0.18209 0.18724 0.19633 0.19799 0.20348 0.21270 0.22113 0.22843 0.23303 0.23931 0.24550 0.24992 0.25774 0.25979 0.26634 0.27332 0.27630 0.28994 0.29672 0.30344 0.31045 0.31570 0.33448 0.33864 0.34025 0.36216 0.37500 0.37935 0.39068 0.39860 0.42036 0.44409 0.46216 0.46957 0.48361 0.49383 0.52301 0.54018 0.54514 0.56239 0.56427 0.58818 0.59595 0.61421 0.62988 0.64058 0.65524 0.66155 0.67223 0.68180 0.68874 0.71207 0.71920 0.72324 0.72530 0.74244 0.75521 0.77509 0.79523 0.81760 0.83394 0.83740 0.84644 0.85584 0.86861 0.89234 0.90768 0.91285 0.93768 0.94791 0.96683 0.98447 1.01298 1.02156 1.06346 1.09955 1.11460 1.14800 1.17006 1.19116 1.19312 1.20864 1.22618 1.29687 1.32248 1.37249 1.41726 1.42040 1.43505 1.45979 1.47765 1.49055 1.51667 1.54666 1.56438 1.57073 1.57987 1.58725 1.59459 1.61573 1.64764 1.66092 1.67279 1.68299 1.69449 1.71764 1.73174 1.74751 1.75645 1.76982 1.78047 1.79270 1.81426 1.83318 1.85643 1.86336 1.88494 1.90419 1.92816 1.95153 1.96642 1.99230 2.03055 2.04276 2.07657 2.08588 2.10621 2.14536 2.15052 2.17396 2.21697 2.23600 2.32763 2.37939 2.41292 2.43453 2.43966 2.45666 2.48935 2.50839 2.52049 2.53149 2.55580 2.56096 2.58140 2.59934 2.61117 2.64090 2.65062 2.67494 2.70027 2.71800 2.76411 2.78540 2.79571 2.84455 2.85922 2.86387 2.88787 2.92619 2.99572 3.03706 3.09353 3.16891 3.18910 3.44024 3.50588 3.51558 3.54778 3.67279 3.71379 3.73756 3.77248 3.79248 3.81834 3.83394 3.85331 3.99590 4.17408 4.68657 4.82502 4.85905 4.96766 7.92961 7.99888 17.33096 17.36030 17.40916 17.46908 17.49504 17.57028 23.65281 23.82890 23.87511 23.94551 23.95216 35.50520 35.51184 189.09680 189.17868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C H H H H H H H H H H -0.129834 -0.632163 -0.009165 0.229633 -0.322435 -0.449472 -0.371943 0.100093 -0.335649 0.207814 0.200619 0.228119 0.225473 0.167274 0.174521 0.166243 0.167751 0.198113 0.185010 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S N N C C C C C -0.129834 -0.632163 -0.009165 0.229633 0.085998 0.004119 0.136094 0.100093 0.215226 0.00000 2.91027409e+00 2.08230666e+00 -5.85526147e-01 2.09944019e+02 7.51779989e+00 1.73092192e+02 -1.56888987e+01 -3.07115593e+00 1.30275970e+02 -6.6086 -0.0014 0.0009 0.0018 11.6387 21.0691 62.6968 85.0461 121.3667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6685 84.2923 121.2257 176.9271 218.9586 249.0186 273.1756 344.8920 353.7619 412.6472 445.0109 481.2211 541.7530 551.0788 607.8419 661.4107 854.2909 886.5310 927.9625 953.1130 1016.1307 1069.9041 1105.6761 1128.0517 1143.5162 1163.5400 1208.7969 1247.0160 1303.0893 1335.8122 1356.8724 1394.9849 1441.0659 1459.1368 1467.9399 1475.9405 1478.5062 1485.0603 1495.5721 1501.8738 1543.3609 3010.8260 3048.7954 3069.9588 3087.3893 3092.6781 3118.1924 3131.6945 3143.0295 3150.2622 3152.2056 3.6904 2.3173 1.3948 1.9801 1.2850 3.5150 7.5270 6.9129 2.7057 4.9448 1.9203 3.4772 5.5885 9.9592 6.5690 5.1428 3.8652 3.5136 4.2229 1.9942 2.0899 1.9717 2.6519 1.4017 1.5890 1.3653 2.0300 2.0435 1.2935 1.5338 1.7362 1.4762 1.2403 1.1221 1.0491 1.1079 1.0830 1.0570 1.1258 1.0555 1.7119 1.0474 1.0349 1.0651 1.0583 1.0863 1.1033 1.1057 1.1041 1.1039 1.1125 0.0085 0.0097 0.0121 0.0365 0.0363 0.1284 0.3309 0.4845 0.1995 0.4961 0.2241 0.4744 0.9664 1.7820 1.4300 1.3256 1.6620 1.6270 2.1425 1.0674 1.2714 1.3297 1.9101 1.0509 1.2242 1.0890 1.7476 1.8723 1.2941 1.6125 1.8833 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1102.5953714 6.85E-9 1.274E-5 0.1549944 0.1648425 -1102.4305289 -1102.4295848 -1102.4760337 -6.9343399,5.1512972,1.7830427,-5.7627335,-2.8523457,-0.4510009 C01 [X(C5H10N2S2)] -2.9423756 -1.9420649 -0.8481434 -0.6510849 0.1931034 -0.0553086 0.2836359 -0.5429357 0.1356146 -0.1064238 0.0557211 -0.1406765 -1.7609134 -0.2388428 -0.4322913 0.0160269 -0.4913913 -0.0071727 -0.4600026 -0.073316 -0.5638763 -1.1986463 -0.1338229 -0.1045966 -0.3490232 -0.8636668 -0.0684113 0.021565 -0.0265503 -0.697425 -1.4093176 -0.3173595 -0.2956721 -0.619917 -1.6797649 -0.361367 -0.3310124 -0.212409 -0.3680508 1.372008 0.0913852 0.1454719 -0.115925 0.4910202 0.1926177 0.1552437 0.1794999 0.5409727 0.9473078 0.3506462 0.1512501 0.7453167 0.5788744 -0.051719 0.130848 -0.0873307 0.2950085 0.4357424 0.0858117 -0.0450938 0.0824666 0.1524834 0.0135346 -0.102967 -0.0135242 0.5672531 2.2337375 0.2376293 0.7679516 0.2078267 1.7165918 0.1897092 0.767384 0.1858935 0.1625018 0.2539526 -0.2805987 -0.0079218 -0.0687532 0.5781354 0.0278609 0.018899 -0.0248687 0.2851675 -0.0846507 -0.0656445 0.0043967 0.006922 0.1129528 0.018794 -0.0553767 -0.0750102 -0.1544842 0.0176249 -0.0402839 -0.0207917 -0.0427382 -0.0633084 0.0307057 -0.0176668 0.0856248 0.0767133 -0.0772969 -0.0488385 -0.0332143 -0.104119 0.08837 -0.0256028 -0.071876 0.0209689 -0.1013218 -0.1160242 0.0800614 -0.0174155 -0.0039385 0.022216 -0.0301523 -0.0160655 -0.0570608 0.0939496 -0.0460136 0.1161249 0.0609998 0.1441174 0.011622 -0.055621 0.0421421 0.0026425 0.0330404 -0.1122126 -0.0588015 -0.1693946 -0.0511523 0.0733101 -0.0642739 0.0034874 0.0045092 -0.0847938 0.0894874 -0.060865 0.0305548 -0.08884 -0.1178257 0.081311 0.0384197 0.0204702 0.0373317 0.0361247 -0.1123813 -0.0763138 -0.034424 -0.0573951 -0.0509183 -0.0623885 -0.0823493 0.0952333 0.0914709 0.1220807 -0.0048382 0.0346691 -0.0073319 -0.0296956 -0.029062 0.0712058 -0.1071105 -0.021296 0.080596 0.1022275 -0.0421508 -0.0019562 0.0547862 0.0748524 0.0258833 0.0305671 207.6393463|5.3337065|172.4051634|21.8308118|3.5659431|133.2676713 0.000013147 0.000008722 0.000002135 0.000018421 -0.000009603 0.000006765 0.000014758 0.000011686 0.000017903 -0.000001653 -0.000053906 -0.000006739 -0.000010898 0.000009139 0.000003855 -0.000018001 -0.000022916 -0.000006473 -0.000005970 0.000003847 -0.000032544 -0.000001769 0.000037074 -0.000002553 -0.000014303 0.000018107 0.000001454 -0.000001229 -0.000008410 -0.000001395 -0.000002055 -0.000001554 0.000005760 0.000003745 -0.000000883 -0.000005715 0.000005401 0.000004337 -0.000004204 0.000001428 0.000010381 -0.000000600 0.000008298 0.000006706 0.000004658 -0.000002187 0.000005036 0.000003019 -0.000006601 -0.000006159 0.000004152 -0.000001455 -0.000004379 0.000007904 0.000000923 -0.000007226 0.000002617 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1124,1.6414,-.1571;2.4298,.4129,.5945;-2.0588,-.3355,-.1981;.3254,-1.0381,-.2251;-1.091,-1.2861,-.6687;-1.789,.9749,-.7145;-2.2819,-.3845,1.2549;.8454,.1616,.0401;1.1572,-2.2446,-.1237;-1.0977,-1.3067,-1.7604;-1.3514,-2.2739,-.2958;-1.7877,.9582,-1.8028;-2.517,1.7012,-.356;-3.0922,.2986,1.512;-1.3966,-.1062,1.8393;-2.5757,-1.3971,1.5332;.5925,-3.0833,-.5272;1.4153,-2.4515,.9171;2.0763,-2.1254,-.6968; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C5H10N2S2)] 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 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1124,1.6414,-.1571;2.4298,.4129,.5945;-2.0588,-.3355,-.1981;.3254,-1.0381,-.2251;-1.091,-1.2861,-.6687;-1.789,.9749,-.7145;-2.2819,-.3845,1.2549;.8454,.1616,.0401;1.1572,-2.2446,-.1237;-1.0977,-1.3067,-1.7604;-1.3514,-2.2739,-.2958;-1.7877,.9582,-1.8028;-2.517,1.7012,-.356;-3.0922,.2986,1.512;-1.3966,-.1062,1.8393;-2.5757,-1.3971,1.5332;.5926,-3.0833,-.5272;1.4153,-2.4515,.9171;2.0763,-2.1254,-.6968; 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 Dazomet CONF2 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 32 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 283 A 274 A 274 432 283 43 43 652.3736447225 19 19 19 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 -0.0184085095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.921853 0.000000 2.774542 4.619111 0.000000 2.715849 2.684369 2.485696 0.000000 3.128760 4.108343 1.435837 1.504807 0.000000 1.888305 4.452837 1.434117 2.960090 2.366662 0.000000 3.286975 4.824136 1.470760 3.068439 2.435374 2.443217 0.000000 1.773685 1.697336 2.956058 1.334198 2.519497 2.858453 3.399100 0.000000 4.088191 3.032744 3.740641 1.468895 2.503995 4.403802 4.145787 2.431812 0.000000 3.497475 4.576677 2.075568 2.110577 1.091976 2.603333 3.368218 3.028753 2.939840 0.000000 4.108964 4.723290 2.065735 2.084192 1.087489 3.304735 2.615413 3.297068 2.514658 1.773394 0.000000 2.445750 4.881812 2.079053 3.307484 2.609253 1.088448 3.375870 3.311195 4.663569 2.367999 3.592708 0.000000 2.413478 5.199424 2.093591 3.949671 3.324895 1.089085 2.645772 3.719232 5.396499 3.610318 4.142898 1.782545 0.000000 3.669883 5.598929 2.096299 4.060089 3.357306 2.667083 1.090586 4.205974 5.215430 4.155030 3.593971 3.622874 2.405738 0.000000 2.947682 4.057202 2.154527 2.845261 2.788468 2.800860 1.096691 2.887158 3.866270 3.806421 3.043012 3.814602 3.056330 1.773700 0.000000 4.261147 5.404904 2.095600 3.411291 2.658017 3.361214 1.090539 4.045150 4.171105 3.611238 2.369207 4.159054 3.629348 1.772784 1.774951 0.000000 4.791306 4.105769 3.832557 2.084607 2.466691 4.709110 4.326905 3.303852 1.088634 2.744829 2.118436 4.860684 5.708784 5.401268 4.291939 4.138450 0.000000 4.498801 3.055807 4.217846 2.118996 3.186618 4.966836 4.249201 2.814648 1.092175 3.846408 3.026142 5.411364 5.859024 5.313617 3.775931 4.173656 1.778286 0.000000 4.389869 2.869780 4.533452 2.114426 3.276831 4.955105 5.082764 2.699814 1.089749 3.446162 3.454349 5.065829 5.988163 6.121223 4.750911 5.210136 1.774247 1.774322 0.000000 C5H10N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1566,-1.6697,-.2181;-2.4864,-.566,.3594;2.0122,.388,-.0744;-.3915,.9897,-.2706;1.0421,1.3067,-.6002;1.8397,-.9212,-.6337;2.1226,.4152,1.392;-.8771,-.2363,-.0678;-1.2806,2.1575,-.2112;1.1303,1.351,-1.6877;1.2302,2.2965,-.1906;1.9199,-.8812,-1.7184;2.5696,-1.6237,-.2338;2.9403,-.2385,1.6978;1.2088,.0873,1.902;2.35,1.4331,1.7103;-.7243,3.0279,-.5551;-1.6254,2.331,.8105;-2.1478,2.0121,-.8549; 1.7317042 1.0367612 0.7591153 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= 274 RedAO= T EigKep= 2.59D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 283 283 283 283 283 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1102.59537144506 -1102.59537144508 -0.000000000015 -1102.59537145 2 1.100025341453e+03 -3.909982133332e+03 1.055006000317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549581486 LenY= 7549500956 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. PT76.200S 2024-08-21T20:46:49.000 -88.86005 -88.79911 -14.37126 -14.33516 -10.28375 -10.24056 -10.22915 -10.19864 -10.18822 -7.94644 -7.88662 -5.91016 -5.90609 -5.90080 -5.85081 -5.84493 -5.84192 -0.99520 -0.93660 -0.81239 -0.73869 -0.72893 -0.69215 -0.68260 -0.61243 -0.53813 -0.51395 -0.49266 -0.48319 -0.46444 -0.45206 -0.42594 -0.40352 -0.39246 -0.38818 -0.38226 -0.36836 -0.35385 -0.34740 -0.25298 -0.24725 -0.22716 -0.21900 -0.03560 0.00232 0.00667 0.01639 0.02610 0.03047 0.03886 0.04300 0.04819 0.05360 0.05650 0.06035 0.06549 0.07929 0.08101 0.08327 0.08783 0.09479 0.10023 0.10956 0.11428 0.11805 0.12747 0.13053 0.13524 0.14175 0.14969 0.15456 0.16554 0.17650 0.17953 0.18209 0.18724 0.19633 0.19799 0.20348 0.21270 0.22113 0.22843 0.23303 0.23931 0.24550 0.24992 0.25774 0.25979 0.26634 0.27332 0.27630 0.28994 0.29672 0.30344 0.31045 0.31570 0.33448 0.33864 0.34025 0.36216 0.37500 0.37935 0.39068 0.39860 0.42036 0.44409 0.46216 0.46957 0.48361 0.49383 0.52301 0.54018 0.54514 0.56239 0.56427 0.58818 0.59595 0.61421 0.62988 0.64058 0.65524 0.66155 0.67223 0.68180 0.68874 0.71207 0.71920 0.72324 0.72530 0.74244 0.75521 0.77509 0.79523 0.81760 0.83394 0.83740 0.84644 0.85584 0.86861 0.89234 0.90768 0.91285 0.93768 0.94791 0.96683 0.98447 1.01298 1.02156 1.06346 1.09955 1.11460 1.14800 1.17006 1.19116 1.19312 1.20864 1.22618 1.29687 1.32248 1.37249 1.41726 1.42040 1.43505 1.45979 1.47765 1.49055 1.51667 1.54666 1.56438 1.57073 1.57987 1.58725 1.59459 1.61573 1.64764 1.66092 1.67279 1.68299 1.69449 1.71764 1.73174 1.74751 1.75645 1.76982 1.78047 1.79270 1.81426 1.83318 1.85643 1.86336 1.88494 1.90419 1.92816 1.95153 1.96642 1.99230 2.03055 2.04276 2.07657 2.08588 2.10621 2.14536 2.15052 2.17396 2.21697 2.23600 2.32763 2.37939 2.41292 2.43453 2.43966 2.45666 2.48935 2.50839 2.52049 2.53149 2.55580 2.56096 2.58140 2.59934 2.61117 2.64090 2.65062 2.67494 2.70027 2.71800 2.76411 2.78540 2.79571 2.84455 2.85922 2.86387 2.88787 2.92619 2.99572 3.03706 3.09353 3.16891 3.18910 3.44024 3.50588 3.51558 3.54778 3.67279 3.71379 3.73756 3.77248 3.79248 3.81834 3.83394 3.85331 3.99590 4.17408 4.68657 4.82502 4.85905 4.96766 7.92961 7.99888 17.33096 17.36030 17.40916 17.46908 17.49504 17.57028 23.65281 23.82890 23.87511 23.94551 23.95216 35.50520 35.51184 189.09680 189.17868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C H H H H H H H H H H -0.129834 -0.632163 -0.009165 0.229633 -0.322435 -0.449472 -0.371943 0.100092 -0.335649 0.207814 0.200619 0.228119 0.225473 0.167274 0.174521 0.166243 0.167751 0.198113 0.185010 -0.00000 7.3972 5.2927 -1.4883 9.2166 -80.9858 -65.6481 -68.9430 -8.5290 2.7506 0.2063 -9.1269 6.2109 2.9160 -8.5290 2.7506 0.2063 50.4824 35.4880 -6.4736 15.2160 4.0586 -0.3108 14.7878 7.3469 -3.8484 2.5025 -1357.3422 -692.1818 -256.7316 -59.7227 30.2242 -31.1285 -2.5190 2.1854 0.8484 -320.4993 -247.6388 -166.4581 4.4604 2.4754 -5.4756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Dazomet CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1102.5953714 RMSD=9.428e-09 Dipole=-2.9423736,-1.9420628,-0.8481421 Quadrupole=-6.934333,5.1512965,1.7830365,-5.7627321,-2.8523427,-0.4509999 PG=C01 [X(C5H10N2S2)] 0 -0.1124410552 1.6413597538 -0.1571042028 0 2.4298344999 0.4128834938 0.5944971443 0 -2.0588114344 -0.3355188901 -0.1980534282 0 0.3253715044 -1.0381057847 -0.2250760818 0 -1.0910260237 -1.28606302 -0.6686756754 0 -1.7889780296 0.9748768233 -0.714526938 0 -2.281898439 -0.3844742654 1.2548649075 0 0.8453961043 0.1616221998 0.0400869242 0 1.1571582868 -2.2445524387 -0.123739726 0 -1.0976777927 -1.3066841256 -1.7604365487 0 -1.3514316715 -2.2738971957 -0.2958432304 0 -1.7876897831 0.958156305 -1.8028460704 0 -2.5169676359 1.7012147602 -0.3559586736 0 -3.0922191223 0.2986232362 1.512034863 0 -1.3966324212 -0.1061950128 1.8393260367 0 -2.5757273811 -1.39712143 1.5332289802 0 0.5925498677 -3.0833202525 -0.5272367802 0 1.4152822062 -2.4514752163 0.9171257752 0 2.0763491674 -2.1254451895 -0.6968489617 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C5H10N2S2)] 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 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1124,1.6414,-.1571;2.4298,.4129,.5945;-2.0588,-.3355,-.1981;.3254,-1.0381,-.2251;-1.091,-1.2861,-.6687;-1.789,.9749,-.7145;-2.2819,-.3845,1.2549;.8454,.1616,.0401;1.1572,-2.2446,-.1237;-1.0977,-1.3067,-1.7604;-1.3514,-2.2739,-.2958;-1.7877,.9582,-1.8028;-2.517,1.7012,-.356;-3.0922,.2986,1.512;-1.3966,-.1062,1.8393;-2.5757,-1.3971,1.5332;.5926,-3.0833,-.5272;1.4153,-2.4515,.9171;2.0763,-2.1254,-.6968; 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 Dazomet CONF2 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 32 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 283 A 274 A 274 432 283 43 43 652.3736447225 19 19 19 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 -0.0184085095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.921853 0.000000 2.774542 4.619111 0.000000 2.715849 2.684369 2.485696 0.000000 3.128760 4.108343 1.435837 1.504807 0.000000 1.888305 4.452837 1.434117 2.960090 2.366662 0.000000 3.286975 4.824136 1.470760 3.068439 2.435374 2.443217 0.000000 1.773685 1.697336 2.956058 1.334198 2.519497 2.858453 3.399100 0.000000 4.088191 3.032744 3.740641 1.468895 2.503995 4.403802 4.145787 2.431812 0.000000 3.497475 4.576677 2.075568 2.110577 1.091976 2.603333 3.368218 3.028753 2.939840 0.000000 4.108964 4.723290 2.065735 2.084192 1.087489 3.304735 2.615413 3.297068 2.514658 1.773394 0.000000 2.445750 4.881812 2.079053 3.307484 2.609253 1.088448 3.375870 3.311195 4.663569 2.367999 3.592708 0.000000 2.413478 5.199424 2.093591 3.949671 3.324895 1.089085 2.645772 3.719232 5.396499 3.610318 4.142898 1.782545 0.000000 3.669883 5.598929 2.096299 4.060089 3.357306 2.667083 1.090586 4.205974 5.215430 4.155030 3.593971 3.622874 2.405738 0.000000 2.947682 4.057202 2.154527 2.845261 2.788468 2.800860 1.096691 2.887158 3.866270 3.806421 3.043012 3.814602 3.056330 1.773700 0.000000 4.261147 5.404904 2.095600 3.411291 2.658017 3.361214 1.090539 4.045150 4.171105 3.611238 2.369207 4.159054 3.629348 1.772784 1.774951 0.000000 4.791306 4.105769 3.832557 2.084607 2.466691 4.709110 4.326905 3.303852 1.088634 2.744829 2.118436 4.860684 5.708784 5.401268 4.291939 4.138450 0.000000 4.498801 3.055807 4.217846 2.118996 3.186618 4.966836 4.249201 2.814648 1.092175 3.846408 3.026142 5.411364 5.859024 5.313617 3.775931 4.173656 1.778286 0.000000 4.389869 2.869780 4.533452 2.114426 3.276831 4.955105 5.082764 2.699814 1.089749 3.446162 3.454349 5.065829 5.988163 6.121223 4.750911 5.210136 1.774247 1.774322 0.000000 C5H10N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1566,-1.6697,-.2181;-2.4864,-.566,.3594;2.0122,.388,-.0744;-.3915,.9897,-.2706;1.0421,1.3067,-.6002;1.8397,-.9212,-.6337;2.1226,.4152,1.392;-.8771,-.2363,-.0678;-1.2806,2.1575,-.2112;1.1303,1.351,-1.6877;1.2302,2.2965,-.1906;1.9199,-.8812,-1.7184;2.5696,-1.6237,-.2338;2.9403,-.2385,1.6978;1.2088,.0873,1.902;2.35,1.4331,1.7103;-.7243,3.0279,-.5551;-1.6254,2.331,.8105;-2.1478,2.0121,-.8549; 1.7317042 1.0367612 0.7591153 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= 274 RedAO= T EigKep= 2.59D-05 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 283 283 283 283 283 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1102.59537144506 -1102.59537144510 -0.000000000040 -1102.59537145 2 1.100025341453e+03 -3.909982133332e+03 1.055006000317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549581486 LenY= 7549500956 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7515 330.49 0.0002 0.000 43 44 0.70255 -1102.45750578 2 Singlet-A 4.6192 268.41 0.1880 0.000 40 44 -0.14637 42 44 0.66489 3 Singlet-A 4.7868 259.01 0.0064 0.000 41 44 0.69506 4 Singlet-A 5.2267 237.21 0.0225 0.000 40 44 0.44022 43 45 0.47927 43 46 -0.18064 43 47 -0.12281 5 Singlet-A 5.2703 235.25 0.1499 0.000 40 44 0.36811 43 45 -0.15562 43 46 0.56278 6 Singlet-A 5.3976 229.70 0.0466 0.000 40 44 0.24165 42 46 0.39145 43 45 -0.34793 43 46 -0.28329 43 47 0.15498 7 Singlet-A 5.4197 228.77 0.0401 0.000 40 44 -0.24915 42 46 0.49721 42 47 -0.12332 43 45 0.28034 43 46 0.20092 8 Singlet-A 5.4738 226.50 0.0204 0.000 42 45 0.65464 42 46 -0.14625 42 47 -0.18202 9 Singlet-A 5.5709 222.56 0.0536 0.000 43 45 0.17520 43 47 0.61297 43 48 -0.18393 43 49 0.11896 43 50 0.11739 10 Singlet-A 5.7806 214.48 0.0064 0.000 42 45 0.20906 42 46 0.18907 42 47 0.59718 42 48 -0.14513 42 49 0.11507 PT1739.600S 2024-08-21T20:50:33.000 -88.86005 -88.79911 -14.37126 -14.33516 -10.28375 -10.24056 -10.22915 -10.19864 -10.18822 -7.94644 -7.88662 -5.91016 -5.90609 -5.90080 -5.85081 -5.84493 -5.84192 -0.99520 -0.93660 -0.81239 -0.73869 -0.72893 -0.69215 -0.68260 -0.61243 -0.53813 -0.51395 -0.49266 -0.48319 -0.46444 -0.45206 -0.42594 -0.40352 -0.39246 -0.38818 -0.38226 -0.36836 -0.35385 -0.34740 -0.25298 -0.24725 -0.22716 -0.21900 -0.03560 0.00232 0.00667 0.01639 0.02610 0.03047 0.03886 0.04300 0.04819 0.05360 0.05650 0.06035 0.06549 0.07929 0.08101 0.08327 0.08783 0.09479 0.10023 0.10956 0.11428 0.11805 0.12747 0.13053 0.13524 0.14175 0.14969 0.15456 0.16554 0.17650 0.17953 0.18209 0.18724 0.19633 0.19799 0.20348 0.21270 0.22113 0.22843 0.23303 0.23931 0.24550 0.24992 0.25774 0.25979 0.26634 0.27332 0.27630 0.28994 0.29672 0.30344 0.31045 0.31570 0.33448 0.33864 0.34025 0.36216 0.37500 0.37935 0.39068 0.39860 0.42036 0.44409 0.46216 0.46957 0.48361 0.49383 0.52301 0.54018 0.54514 0.56239 0.56427 0.58818 0.59595 0.61421 0.62988 0.64058 0.65524 0.66155 0.67223 0.68180 0.68874 0.71207 0.71920 0.72324 0.72530 0.74244 0.75521 0.77509 0.79523 0.81760 0.83394 0.83740 0.84644 0.85584 0.86861 0.89234 0.90768 0.91285 0.93768 0.94791 0.96683 0.98447 1.01298 1.02156 1.06346 1.09955 1.11460 1.14800 1.17006 1.19116 1.19312 1.20864 1.22618 1.29687 1.32248 1.37249 1.41726 1.42040 1.43505 1.45979 1.47765 1.49055 1.51667 1.54666 1.56438 1.57073 1.57987 1.58725 1.59459 1.61573 1.64764 1.66092 1.67279 1.68299 1.69449 1.71764 1.73174 1.74751 1.75645 1.76982 1.78047 1.79270 1.81426 1.83318 1.85643 1.86336 1.88494 1.90419 1.92816 1.95153 1.96642 1.99230 2.03055 2.04276 2.07657 2.08588 2.10621 2.14536 2.15052 2.17396 2.21697 2.23600 2.32763 2.37939 2.41292 2.43453 2.43966 2.45666 2.48935 2.50839 2.52049 2.53149 2.55580 2.56096 2.58140 2.59934 2.61117 2.64090 2.65062 2.67494 2.70027 2.71800 2.76411 2.78540 2.79571 2.84455 2.85922 2.86387 2.88787 2.92619 2.99572 3.03706 3.09353 3.16891 3.18910 3.44024 3.50588 3.51558 3.54778 3.67279 3.71379 3.73756 3.77248 3.79248 3.81834 3.83394 3.85331 3.99590 4.17408 4.68657 4.82502 4.85905 4.96766 7.92961 7.99888 17.33096 17.36030 17.40916 17.46908 17.49504 17.57028 23.65281 23.82890 23.87511 23.94551 23.95216 35.50520 35.51184 189.09680 189.17868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C H H H H H H H H H H -0.129834 -0.632163 -0.009165 0.229633 -0.322435 -0.449472 -0.371943 0.100092 -0.335649 0.207814 0.200619 0.228119 0.225473 0.167274 0.174521 0.166243 0.167751 0.198113 0.185010 -0.00000 7.3972 5.2927 -1.4883 9.2166 -80.9858 -65.6481 -68.9430 -8.5290 2.7506 0.2063 -9.1269 6.2109 2.9160 -8.5290 2.7506 0.2063 50.4824 35.4880 -6.4736 15.2160 4.0586 -0.3108 14.7878 7.3469 -3.8484 2.5025 -1357.3422 -692.1818 -256.7316 -59.7227 30.2242 -31.1285 -2.5190 2.1854 0.8484 -320.4993 -247.6388 -166.4581 4.4604 2.4754 -5.4756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Electronicspectrum Dazomet CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1102.5953714 RMSD=9.428e-09 PG=C01 [X(C5H10N2S2)] 0 -0.1124410552 1.6413597538 -0.1571042028 0 2.4298344999 0.4128834938 0.5944971443 0 -2.0588114344 -0.3355188901 -0.1980534282 0 0.3253715044 -1.0381057847 -0.2250760818 0 -1.0910260237 -1.28606302 -0.6686756754 0 -1.7889780296 0.9748768233 -0.714526938 0 -2.281898439 -0.3844742654 1.2548649075 0 0.8453961043 0.1616221998 0.0400869242 0 1.1571582868 -2.2445524387 -0.123739726 0 -1.0976777927 -1.3066841256 -1.7604365487 0 -1.3514316715 -2.2738971957 -0.2958432304 0 -1.7876897831 0.958156305 -1.8028460704 0 -2.5169676359 1.7012147602 -0.3559586736 0 -3.0922191223 0.2986232362 1.512034863 0 -1.3966324212 -0.1061950128 1.8393260367 0 -2.5757273811 -1.39712143 1.5332289802 0 0.5925498677 -3.0833202525 -0.5272367802 0 1.4152822062 -2.4514752163 0.9171257752 0 2.0763491674 -2.1254451895 -0.6968489617 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(C5H10N2S2)] 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 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1124,1.6414,-.1571;2.4298,.4129,.5945;-2.0588,-.3355,-.1981;.3254,-1.0381,-.2251;-1.091,-1.2861,-.6687;-1.789,.9749,-.7145;-2.2819,-.3845,1.2549;.8454,.1616,.0401;1.1572,-2.2446,-.1237;-1.0977,-1.3067,-1.7604;-1.3514,-2.2739,-.2958;-1.7877,.9582,-1.8028;-2.517,1.7012,-.356;-3.0922,.2986,1.512;-1.3966,-.1062,1.8393;-2.5757,-1.3971,1.5332;.5926,-3.0833,-.5272;1.4153,-2.4515,.9171;2.0763,-2.1254,-.6968; 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 Dazomet CONF2 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 32 32 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 511 A 457 A 457 660 511 43 43 652.3736447225 19 19 19 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 -0.0184085095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.921853 0.000000 2.774542 4.619111 0.000000 2.715849 2.684369 2.485696 0.000000 3.128760 4.108343 1.435837 1.504807 0.000000 1.888305 4.452837 1.434117 2.960090 2.366662 0.000000 3.286975 4.824136 1.470760 3.068439 2.435374 2.443217 0.000000 1.773685 1.697336 2.956058 1.334198 2.519497 2.858453 3.399100 0.000000 4.088191 3.032744 3.740641 1.468895 2.503995 4.403802 4.145787 2.431812 0.000000 3.497475 4.576677 2.075568 2.110577 1.091976 2.603333 3.368218 3.028753 2.939840 0.000000 4.108964 4.723290 2.065735 2.084192 1.087489 3.304735 2.615413 3.297068 2.514658 1.773394 0.000000 2.445750 4.881812 2.079053 3.307484 2.609253 1.088448 3.375870 3.311195 4.663569 2.367999 3.592708 0.000000 2.413478 5.199424 2.093591 3.949671 3.324895 1.089085 2.645772 3.719232 5.396499 3.610318 4.142898 1.782545 0.000000 3.669883 5.598929 2.096299 4.060089 3.357306 2.667083 1.090586 4.205974 5.215430 4.155030 3.593971 3.622874 2.405738 0.000000 2.947682 4.057202 2.154527 2.845261 2.788468 2.800860 1.096691 2.887158 3.866270 3.806421 3.043012 3.814602 3.056330 1.773700 0.000000 4.261147 5.404904 2.095600 3.411291 2.658017 3.361214 1.090539 4.045150 4.171105 3.611238 2.369207 4.159054 3.629348 1.772784 1.774951 0.000000 4.791306 4.105769 3.832557 2.084607 2.466691 4.709110 4.326905 3.303852 1.088634 2.744829 2.118436 4.860684 5.708784 5.401268 4.291939 4.138450 0.000000 4.498801 3.055807 4.217846 2.118996 3.186618 4.966836 4.249201 2.814648 1.092175 3.846408 3.026142 5.411364 5.859024 5.313617 3.775931 4.173656 1.778286 0.000000 4.389869 2.869780 4.533452 2.114426 3.276831 4.955105 5.082764 2.699814 1.089749 3.446162 3.454349 5.065829 5.988163 6.121223 4.750911 5.210136 1.774247 1.774322 0.000000 C5H10N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.19689999999997 AuxInfo=1/0/N:5;6;7;8;9;3;4;1;2;10;11;12;13;14;15;16;17;18;19/rA:19nS0S0N0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1566,-1.6697,-.2181;-2.4864,-.566,.3594;2.0122,.388,-.0744;-.3915,.9897,-.2706;1.0421,1.3067,-.6002;1.8397,-.9212,-.6337;2.1226,.4152,1.392;-.8771,-.2363,-.0678;-1.2806,2.1575,-.2112;1.1303,1.351,-1.6877;1.2302,2.2965,-.1906;1.9199,-.8812,-1.7184;2.5696,-1.6237,-.2338;2.9403,-.2385,1.6978;1.2088,.0873,1.902;2.35,1.4331,1.7103;-.7243,3.0279,-.5551;-1.6254,2.331,.8105;-2.1478,2.0121,-.8549; 1.7317042 1.0367612 0.7591153 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= 457 RedAO= T EigKep= 1.77D-05 NBF= 457 NBsUse= 457 1.00D-06 EigRej= -1.00D+00 NBFU= 457 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= 511 511 511 511 511 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1102.59805710469 -1102.62707774820 -0.029020643504 -1102.62652609401 0.000551654189 -1102.62744173095 -0.000915636944 -1102.62745358173 -0.000011850783 -1102.62745519647 -0.000001614736 -1102.62745554925 -0.000000352782 -1102.62745556968 -0.000000020430 -1102.62745557245 -0.000000002767 -1102.62745557260 -0.000000000150 -1102.62745557263 -0.000000000032 -1102.62745557 11 1.099889272284e+03 -3.910073164839e+03 1.055201016865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549216010 LenY= 7548954378 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. PT1283.700S 2024-08-21T20:53:18.000 -88.85889 -88.79832 -14.36978 -14.33410 -10.28082 -10.23813 -10.22648 -10.19661 -10.18639 -7.94407 -7.88513 -5.90749 -5.90378 -5.89919 -5.84880 -5.84377 -5.84091 -0.99180 -0.93365 -0.80848 -0.73606 -0.72677 -0.68947 -0.67998 -0.61044 -0.53640 -0.51198 -0.49115 -0.48152 -0.46279 -0.45079 -0.42511 -0.40191 -0.39109 -0.38702 -0.38113 -0.36699 -0.35271 -0.34577 -0.25225 -0.24641 -0.22680 -0.21831 -0.03694 0.00080 0.00455 0.01413 0.02444 0.02905 0.03644 0.04068 0.04664 0.05228 0.05472 0.05874 0.06398 0.07672 0.07892 0.08053 0.08546 0.09166 0.09831 0.10735 0.11136 0.11559 0.12453 0.12801 0.13175 0.13825 0.14488 0.14991 0.16086 0.17032 0.17178 0.17362 0.18139 0.18790 0.18974 0.19632 0.20138 0.21127 0.21801 0.21944 0.22262 0.22916 0.23954 0.24059 0.24530 0.25025 0.25971 0.26450 0.26627 0.27250 0.28392 0.29060 0.29711 0.29883 0.30342 0.30701 0.31019 0.31937 0.33088 0.33951 0.34119 0.34776 0.35564 0.36360 0.36763 0.37267 0.39355 0.39842 0.40716 0.41027 0.41974 0.43480 0.43871 0.45529 0.45744 0.46427 0.48170 0.49015 0.49919 0.50257 0.51236 0.52438 0.53582 0.54059 0.55191 0.55248 0.56954 0.57961 0.59100 0.60137 0.60543 0.62102 0.62760 0.63415 0.64340 0.64830 0.65462 0.65993 0.66814 0.68222 0.69720 0.70009 0.71407 0.72769 0.73634 0.74794 0.74975 0.76570 0.77349 0.78846 0.80396 0.81888 0.82277 0.83234 0.84401 0.84684 0.85100 0.87184 0.87304 0.88091 0.89287 0.90232 0.91419 0.92698 0.94568 0.94912 0.95873 0.97649 0.99883 1.00331 1.02741 1.03223 1.05319 1.05986 1.06132 1.07538 1.08927 1.09645 1.10156 1.10482 1.11599 1.11840 1.12246 1.13299 1.13817 1.15121 1.15894 1.18104 1.19030 1.20371 1.21189 1.21914 1.22442 1.22900 1.24410 1.26402 1.26878 1.28128 1.28488 1.29208 1.30417 1.33639 1.34504 1.34617 1.36049 1.36785 1.39174 1.40302 1.41070 1.42365 1.43266 1.45759 1.48331 1.48771 1.50074 1.51456 1.53521 1.55019 1.55359 1.58726 1.59605 1.61042 1.64406 1.65528 1.67833 1.70583 1.71296 1.73137 1.73960 1.75183 1.76224 1.79400 1.80352 1.81750 1.83650 1.84057 1.85476 1.86147 1.87071 1.88505 1.90915 1.91611 1.94277 1.95741 1.97089 1.98934 2.00742 2.02073 2.02858 2.03711 2.05494 2.07568 2.08113 2.08430 2.11969 2.12282 2.15473 2.17730 2.18584 2.20436 2.23256 2.23779 2.25768 2.30310 2.32734 2.35950 2.38841 2.42077 2.44874 2.46755 2.49087 2.51355 2.54059 2.57653 2.59645 2.60930 2.61722 2.65354 2.69599 2.73781 2.76783 2.79339 2.81148 2.83606 2.84991 2.86213 2.88317 2.90684 2.93690 2.94770 2.95743 2.96668 2.99166 3.00148 3.02299 3.05286 3.08197 3.09625 3.10356 3.12065 3.13282 3.14297 3.18332 3.20082 3.21466 3.22581 3.25405 3.26414 3.27199 3.29691 3.30618 3.33245 3.34581 3.35974 3.38301 3.40803 3.44629 3.47908 3.49122 3.51692 3.55558 3.57310 3.59189 3.60586 3.61769 3.63205 3.69575 3.70411 3.71927 3.75674 3.82380 3.86229 3.88395 3.89398 3.93847 3.94089 3.98099 4.02407 4.03096 4.07599 4.13480 4.15545 4.19487 4.20258 4.25389 4.27078 4.28579 4.29328 4.32875 4.33389 4.34941 4.35956 4.37079 4.39973 4.41398 4.43947 4.46104 4.47022 4.48743 4.50496 4.54159 4.56338 4.57375 4.57734 4.62160 4.64143 4.69681 4.71420 4.73141 4.75016 4.76293 4.76579 4.78367 4.82675 4.83049 4.87462 4.87850 4.92073 4.96816 5.00840 5.02153 5.04861 5.10567 5.12144 5.17432 5.20187 5.23063 5.28376 5.46268 5.55347 5.57815 5.72628 5.77780 5.80099 5.80818 5.82451 5.83970 5.88703 5.93887 5.99805 6.00598 6.05162 7.16213 7.23182 7.25549 7.26845 7.29255 7.31089 7.31615 7.35602 7.38091 7.42193 7.53557 7.56750 7.63279 7.74116 7.78797 7.90660 7.94410 7.95613 7.98747 8.02859 8.06245 8.07668 8.15641 8.18686 8.28266 8.42720 8.62042 10.51814 10.58109 10.60170 10.61525 10.73970 10.82911 11.07224 11.26612 11.32944 11.41286 17.44532 17.49433 17.60949 17.92691 17.95748 17.99477 24.32855 24.35350 24.37445 24.39987 24.53583 36.02644 36.11509 189.41480 189.53257 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S N N C C C C C H H H H H H H H H H -0.365826 -0.644156 -0.577160 -0.415975 0.229391 -0.107141 -0.215374 0.576495 -0.215805 0.169534 0.182625 0.195538 0.192580 0.154918 0.178748 0.157502 0.159254 0.169739 0.175113 -0.00000 7.3818 5.2295 -1.4888 9.1682 -80.4753 -65.5064 -68.7378 -8.3682 2.6888 0.1774 -8.9021 6.0668 2.8353 -8.3682 2.6888 0.1774 50.7835 34.7243 -6.6392 15.2311 4.1343 -0.5819 14.5468 7.1542 -3.9091 2.4399 -1350.6983 -692.1334 -256.5882 -57.8084 29.1818 -30.7465 -2.5418 2.0598 0.7687 -320.5196 -247.2552 -165.9608 4.3100 2.4879 -5.4542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Dazomet CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1102.6274556 RMSD=4.606e-09 Dipole=-2.9352974,-1.9174862,-0.8473681 Quadrupole=-6.7661207,5.03353,1.7325908,-5.6582094,-2.7861056,-0.4245203 PG=C01 [X(C5H10N2S2)] 0 -0.1124410552 1.6413597538 -0.1571042028 0 2.4298344999 0.4128834938 0.5944971443 0 -2.0588114344 -0.3355188901 -0.1980534282 0 0.3253715044 -1.0381057847 -0.2250760818 0 -1.0910260237 -1.28606302 -0.6686756754 0 -1.7889780296 0.9748768233 -0.714526938 0 -2.281898439 -0.3844742654 1.2548649075 0 0.8453961043 0.1616221998 0.0400869242 0 1.1571582868 -2.2445524387 -0.123739726 0 -1.0976777927 -1.3066841256 -1.7604365487 0 -1.3514316715 -2.2738971957 -0.2958432304 0 -1.7876897831 0.958156305 -1.8028460704 0 -2.5169676359 1.7012147602 -0.3559586736 0 -3.0922191223 0.2986232362 1.512034863 0 -1.3966324212 -0.1061950128 1.8393260367 0 -2.5757273811 -1.39712143 1.5332289802 0 0.5925498677 -3.0833202525 -0.5272367802 0 1.4152822062 -2.4514752163 0.9171257752 0 2.0763491674 -2.1254451895 -0.6968489617