Gaussian 16 GINC-GATCHAN57 IROCA RuDMSO ES64L-G16RevA.03 20-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 CS[SG(OS),X(C2H6)] CS[SG(OS),X(C2H6)] RB3LYP Gen FOpt #P b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt freq 72.0858 0 1 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:1.862,1.0433,-.6888;1.0899,1.6224,.8472;-.1494,.9535,1.0357;2.2654,1.0882,2.1214;1.2323,1.3136,-1.5364;2.8415,1.5082,-.8008;1.9764,-.0401,-.6519;3.2347,1.5521,1.9389;1.8981,1.3878,3.1029;2.3696,.0037,2.0879; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1396141.1.llarga3d.q/Gau-13109.inp" -scrdir="/sgetmp/1396141.1.llarga3d.q/" chk=/users/iroca/tfm/ligands/dmso/dmso_svp_opt.chk nproc=4 #P b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 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=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 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=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7 99/9=1/99 RuDMSO 1 2 3 4 5 6 7 8 9 10 12 32 16 12 1 1 1 1 1 1 12.0000000 31.9720718 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.814 1.0899 1.09 1.09 1.4209 1.814 1.09 1.0899 1.09 estimate D2E/DX2|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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 109.4701 109.4693 109.4689 109.4773 109.4773 109.4644 109.4698 103.0011 109.4698 109.4693 109.4701 109.4689 109.4773 109.4644 109.4773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 1 1 1 3 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 10 63.6121 -179.9997 -176.3823 -59.994 -56.3933 59.9949 59.994 179.9997 -59.9949 176.3823 -63.6121 56.3933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 3650 LenC2= 989 LenP2D= 3142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 90 RedAO= T EigKep= 5.53D-03 NBF= 52 38 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 52 38 Berny optimization. local minimum Step number 7 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00236 0.06017 0.07181 0.07227 0.07732 0.09272 0.12109 0.12269 0.16000 0.16000 0.16000 0.16086 0.17834 0.21641 0.25041 0.31962 0.34654 0.34813 0.34817 0.34822 0.35049 0.35546 0.65595 -6.00365131e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.47132 2.07571 2.07888 2.07821 2.85092 3.47132 2.07888 2.07571 2.07821 1.85117 1.93242 1.88686 1.92561 1.91557 1.94929 1.85221 1.67780 1.85221 1.93242 1.85117 1.88686 1.92561 1.94929 1.91557 1.16836 3.06679 -3.02567 -1.12724 -0.88519 1.01324 1.12724 -3.06679 -1.01324 3.02567 -1.16836 0.88519 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00000 -0.00001 0.00002 -0.00006 -0.00006 -0.00001 -0.00000 0.00002 0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00007 0.00018 -0.00007 -0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00017 0.00015 0.00021 0.00019 0.00016 0.00014 -0.00019 -0.00015 -0.00014 -0.00021 -0.00017 -0.00016 0.00006 0.00004 0.00003 0.00000 0.00006 0.00006 0.00003 0.00004 0.00000 -0.00006 0.00009 0.00010 -0.00007 -0.00005 -0.00002 0.00007 -0.00016 0.00007 0.00009 -0.00006 0.00010 -0.00007 -0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00005 0.00008 0.00002 -0.00004 -0.00008 0.00005 -0.00001 -0.00005 -0.00000 0.00003 0.00002 0.00002 0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00000 0.00007 0.00007 -0.00005 -0.00006 -0.00004 0.00000 0.00001 0.00000 0.00007 -0.00000 0.00007 -0.00005 -0.00004 -0.00006 0.00018 0.00019 0.00016 0.00017 0.00021 0.00022 -0.00017 -0.00019 -0.00022 -0.00016 -0.00018 -0.00021 3.47132 2.07574 2.07890 2.07823 2.85093 3.47132 2.07890 2.07574 2.07823 1.85117 1.93249 1.88694 1.92556 1.91552 1.94926 1.85221 1.67781 1.85221 1.93249 1.85117 1.88694 1.92556 1.94926 1.91552 1.16855 3.06698 -3.02551 -1.12707 -0.88498 1.01346 1.12707 -3.06698 -1.01346 3.02551 -1.16855 0.88498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000007 0.000405 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.924650e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.8369 1.0984 1.1001 1.0997 1.5086 1.8369 1.1001 1.0984 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 106.0644 110.7194 108.1092 110.3293 109.7542 111.6862 106.1237 96.1309 106.1237 110.7194 106.0644 108.1092 110.3293 111.6862 109.7542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 7 7 1 1 1 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 66.9424 175.7141 -173.3579 -64.5862 -50.7175 58.0543 64.5862 -175.7141 -58.0543 173.3579 -66.9424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 4 5 6 7 8 9 10 2 3 def2SVP 1 6 No pseudopotential on this center. 2 16 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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=141 10 10 6 2.78e+00 60 F Grimme-D3(BJ) -0.0125925892 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:1.862,1.0433,-.6888;1.0899,1.6224,.8472;-.1494,.9535,1.0357;2.2654,1.0882,2.1214;1.2323,1.3136,-1.5363;2.8415,1.5082,-.8008;1.9764,-.0401,-.6519;3.2347,1.5521,1.9389;1.8981,1.3878,3.1029;2.3696,.0037,2.0879; 0.000000 1.814048 0.000000 2.651071 1.420946 0.000000 2.839400 1.814048 2.651071 0.000000 1.089923 2.407643 2.941865 3.807537 0.000000 1.089962 2.407659 3.553351 3.007997 1.779935 0.000000 1.090000 2.407680 2.890398 3.008010 1.779966 1.779856 0.000000 3.007997 2.407659 3.553351 1.089962 4.017938 2.768200 3.291021 0.000000 3.807537 2.407643 2.941865 1.089923 4.687400 4.017938 4.017952 1.779935 0.000000 3.008010 2.407680 2.890398 1.090000 4.017952 3.291021 2.768200 1.779856 1.779966 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2286,-.7579,1.4197;-.2286,.3714,0;.9715,1.1322,0;-.2286,-.7579,-1.4197;-.2286,-.1798,2.3437;-1.1185,-1.3862,1.3841;.6614,-1.3862,1.3841;-1.1185,-1.3862,-1.3841;-.2286,-.1798,-2.3437;.6614,-1.3862,-1.3841; 7.4784078 6.5434540 4.0534127 -88.94012 -19.07419 -10.21021 -10.21017 -8.02528 -5.99362 -5.99236 -5.98553 -1.03483 -0.78365 -0.72119 -0.59195 -0.46934 -0.46710 -0.45520 -0.42748 -0.40708 -0.40011 -0.36112 -0.27615 -0.21154 0.04714 0.06212 0.06561 0.08577 0.10929 0.11100 0.12419 0.13541 0.15088 0.32140 0.38456 0.40988 0.42842 0.45843 0.47835 0.56555 0.61459 0.62940 0.63643 0.64126 0.66156 0.66664 0.66832 0.69469 0.69715 0.74738 0.74940 0.77762 0.87067 0.88818 1.00708 1.05751 1.05840 1.09533 1.19011 1.19467 1.25230 1.27609 1.32905 1.49991 1.50328 1.50697 1.71409 1.72081 1.73707 1.77486 1.79502 1.87006 1.92091 1.93167 1.95316 1.96213 2.20067 2.20720 2.39146 2.41212 2.41590 2.42121 2.65564 2.67404 2.67909 2.70949 2.83313 2.84065 2.88204 2.88723 2.91916 2.93508 3.43270 1-A'. -2.0555 -2.9503 0.0000 3.5957 -34.6623 -34.3525 -28.2594 -1.9844 0.0000 -0.0000 -2.2376 -1.9278 4.1654 -1.9844 0.0000 -0.0000 0.1778 1.2611 0.0000 -2.4415 -3.7958 -0.0000 0.0089 2.9919 0.0000 -0.0000 -90.0571 -160.9743 -223.4718 -23.8132 -0.0000 -26.2137 -0.0000 -0.0000 -0.0000 -41.7570 -54.5217 -66.5552 -0.0000 -0.0000 -7.6195 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:1.8937,1.048,-.6397;1.0604,1.7274,.8497;-.1896,.9049,1.0423;2.2819,1.0913,2.0653;1.2347,1.2774,-1.488;2.8783,1.5173,-.7829;1.9769,-.0418,-.5177;3.265,1.5604,1.9111;1.8869,1.3501,3.057;2.3323,-.0022,1.959; 0.000000 1.836945 0.000000 2.681347 1.508644 0.000000 2.733039 1.836945 2.681347 0.000000 1.098420 2.386959 2.927324 3.709030 0.000000 1.100095 2.452442 3.621925 2.940969 1.804534 0.000000 1.099744 2.416539 2.832496 2.837011 1.797922 1.820374 0.000000 2.940969 2.452442 3.621925 1.100095 3.969335 2.721911 3.181998 0.000000 3.709030 2.386959 2.927324 1.098420 4.592096 3.969335 3.837166 1.804534 0.000000 2.837011 2.416539 2.832496 1.099744 3.837166 3.181998 2.502413 1.820374 1.797922 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2631,-.79,1.3665;-.2631,.4376,0;1.1091,1.0645,0;-.2631,-.79,-1.3665;-.1842,-.2101,2.296;-1.1925,-1.3786,1.361;.6239,-1.4299,1.2512;-1.1925,-1.3786,-1.361;-.1842,-.2101,-2.296;.6239,-1.4299,-1.2512; 6.8247731 6.6867091 4.1042596 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= 94 94 94 94 94 MxSgAt= 10 MxSgA2= 10. 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 3650 LenC2= 989 LenP2D= 3154. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 90 RedAO= T EigKep= 5.30D-03 NBF= 52 38 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 52 38 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= 94 94 94 94 94 MxSgAt= 10 MxSgA2= 10. 1 = 1.22D-01 ExpMax= 9.18D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A') -8.08689678e-01 -1.16073125e+00 4.44089210e-16 1 2 3 4 5 6 7 8 9 10 6 16 8 6 1 1 1 1 1 1 0.012173746 -0.012816706 0.006094048 0.070141742 0.088342500 -0.011479349 -0.090925249 -0.060488645 0.014016602 0.010026705 -0.013055982 -0.008866340 -0.007258654 0.003740874 -0.000124786 0.006158074 0.004155597 -0.000561844 0.000079504 -0.008921894 -0.001374044 0.006048869 0.004143427 -0.001322771 -0.006947492 0.003775552 0.002043364 0.000502754 -0.008874725 0.001575120 0.090925249 0.029487504 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -552.969055847128 -552.969056075628 -0.000000228500 -552.969056067309 0.000000008319 -552.969056081626 -0.000000014317 -552.969056082028 -0.000000000402 -552.969056082045 -0.000000000017 -552.969056082045 -0.000000000001 -552.969056082 7 5.505129605114e+02 -1.670993588565e+03 3.855841336115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 35093524 LenY= 35084247 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. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT137.100S 2025-05-20T16:55:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C S O C H H H H H H -0.087380 0.411287 -0.541263 -0.087380 0.068714 0.038556 0.045099 0.038556 0.068714 0.045099 0.00000 -88.94699 -19.07603 -10.21607 -10.21603 -8.03061 -5.99848 -5.99772 -5.99170 -0.99160 -0.78203 -0.71438 -0.59880 -0.46872 -0.45859 -0.45644 -0.42669 -0.39596 -0.39299 -0.35124 -0.26042 -0.22380 0.03929 0.04567 0.05418 0.07910 0.09878 0.10643 0.11633 0.13277 0.15169 0.32957 0.38536 0.41090 0.43033 0.43991 0.48521 0.56840 0.61085 0.62681 0.62967 0.63121 0.65229 0.65371 0.65870 0.67869 0.69959 0.72934 0.73854 0.76736 0.85902 0.88936 1.02516 1.05093 1.07516 1.08756 1.14396 1.20081 1.24341 1.29307 1.30246 1.48159 1.49230 1.49793 1.70119 1.71523 1.72555 1.75903 1.79442 1.84980 1.93235 1.93878 1.93907 1.96294 2.16079 2.17273 2.38399 2.39242 2.39897 2.40145 2.65113 2.68280 2.68798 2.70565 2.79535 2.80603 2.86208 2.86377 2.90158 2.90720 3.31988 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C S O C H H H H H H -0.094814 0.438154 -0.582411 -0.094814 0.065503 0.044691 0.056749 0.044691 0.065503 0.056749 -0.00000 1-A'. -1.03428504e+00 -1.11347684e+00 -4.44089210e-16 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6289 -2.8302 0.0000 3.8628 -35.1916 -34.0346 -28.9424 -2.3957 0.0000 -0.0000 -2.4688 -1.3117 3.7805 -2.3957 0.0000 -0.0000 -1.4232 1.2844 0.0000 -2.1183 -4.4545 -0.0000 0.3694 2.8881 0.0000 -0.0000 -103.3901 -164.0172 -214.4930 -26.5635 0.0000 -28.9054 -0.0000 0.0000 -0.0000 -44.6879 -54.5585 -64.8132 0.0000 0.0000 -8.4748 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(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' -552.9690561 2.186E-9 9.368E-6 -2.7149188,0.0239438,2.690975,-1.1293957,0.8110706,0.2066564 CS [SG(O1S1),X(C2H6)] 1.4785708 0.2765508 -0.2166204 -0.000001714 0.000001780 0.000025579 0.000005298 0.000016172 -0.000001019 -0.000013759 -0.000011488 0.000002158 -0.000008845 0.000000986 -0.000024108 -0.000003970 0.000001049 -0.000010003 0.000006286 0.000000526 -0.000007179 0.000003520 -0.000005710 -0.000009716 0.000008048 0.000000723 0.000005102 -0.000001002 0.000001380 0.000010677 0.000006136 -0.000005418 0.000008508 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:1.8937,1.048,-.6397;1.0604,1.7274,.8497;-.1896,.9049,1.0423;2.2819,1.0913,2.0653;1.2347,1.2774,-1.488;2.8783,1.5173,-.7829;1.9769,-.0418,-.5177;3.265,1.5604,1.9111;1.8869,1.3501,3.057;2.3323,-.0022,1.959; Gaussian 16 GINC-GATCHAN57 IROCA RuDMSO ES64L-G16RevA.03 13 CS[SG(OS),X(C2H6)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:1.8937,1.048,-.6397;1.0604,1.7274,.8497;-.1896,.9049,1.0423;2.2819,1.0913,2.0653;1.2347,1.2774,-1.488;2.8783,1.5173,-.7829;1.9769,-.0418,-.5177;3.265,1.5604,1.9111;1.8869,1.3501,3.057;2.3323,-.0022,1.959; RuDMSO Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 32 16 12 1 1 1 1 1 1 12.0000000 31.9720718 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 3.6000000 13.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/ligands/dmso/dmso_svp_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.8369 1.0984 1.1001 1.0997 1.5086 1.8369 1.1001 1.0984 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 106.0644 110.7194 108.1092 110.3293 109.7542 111.6862 106.1237 96.1309 106.1237 110.7194 106.0644 108.1092 110.3293 111.6862 109.7542 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 7 7 1 1 1 3 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 10 66.9424 175.7141 -173.3579 -64.5862 -50.7175 58.0543 64.5862 -175.7141 -58.0543 173.3579 -66.9424 50.7175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00354 0.04801 0.04946 0.05194 0.05337 0.07822 0.08504 0.10413 0.10657 0.12145 0.12232 0.15345 0.15443 0.16748 0.18203 0.31137 0.34284 0.34341 0.34452 0.34584 0.34815 0.34937 0.50066 Angle between quadratic step and forces= 57.60 degrees. 1 2 0.00011118 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.47132 2.07571 2.07888 2.07821 2.85092 3.47132 2.07888 2.07571 2.07821 1.85117 1.93242 1.88686 1.92561 1.91557 1.94929 1.85221 1.67780 1.85221 1.93242 1.85117 1.88686 1.92561 1.94929 1.91557 1.16836 3.06679 -3.02567 -1.12724 -0.88519 1.01324 1.12724 -3.06679 -1.01324 3.02567 -1.16836 0.88519 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00007 0.00011 -0.00007 -0.00006 -0.00004 0.00000 0.00002 0.00000 0.00007 0.00000 0.00011 -0.00007 -0.00004 -0.00006 0.00011 0.00013 0.00007 0.00008 0.00013 0.00014 -0.00008 -0.00013 -0.00014 -0.00007 -0.00011 -0.00013 -0.00001 0.00004 0.00002 0.00002 0.00003 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00007 0.00011 -0.00007 -0.00006 -0.00004 0.00000 0.00002 0.00000 0.00007 0.00000 0.00011 -0.00007 -0.00004 -0.00006 0.00011 0.00013 0.00007 0.00008 0.00013 0.00014 -0.00008 -0.00013 -0.00014 -0.00007 -0.00011 -0.00013 3.47131 2.07575 2.07890 2.07823 2.85096 3.47131 2.07890 2.07575 2.07823 1.85117 1.93249 1.88697 1.92554 1.91551 1.94925 1.85221 1.67782 1.85221 1.93249 1.85117 1.88697 1.92554 1.94925 1.91551 1.16848 3.06692 -3.02560 -1.12716 -0.88505 1.01338 1.12716 -3.06692 -1.01338 3.02560 -1.16848 0.88505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000007 0.000375 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.918851e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 1 2 2 4 4 4 2 5 6 7 3 4 8 9 10 1.8369 1.0984 1.1001 1.0997 1.5086 1.8369 1.1001 1.0984 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 2 2 8 8 9 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 6 7 6 7 7 3 4 4 8 9 10 9 10 10 106.0644 110.7194 108.1092 110.3293 109.7542 111.6862 106.1237 96.1309 106.1237 110.7194 106.0644 108.1092 110.3293 111.6862 109.7542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 7 7 1 1 1 3 3 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 3 4 3 4 3 4 8 9 10 8 9 66.9424 175.7141 -173.3579 -64.5862 -50.7175 58.0543 64.5862 -175.7141 -58.0543 173.3579 -66.9424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0127350703 0.000000 1.836945 0.000000 2.681347 1.508644 0.000000 2.733039 1.836945 2.681347 0.000000 1.098420 2.386959 2.927324 3.709030 0.000000 1.100095 2.452442 3.621925 2.940969 1.804534 0.000000 1.099744 2.416539 2.832496 2.837011 1.797922 1.820374 0.000000 2.940969 2.452442 3.621925 1.100095 3.969335 2.721911 3.181998 0.000000 3.709030 2.386959 2.927324 1.098420 4.592096 3.969335 3.837166 1.804534 0.000000 2.837011 2.416539 2.832496 1.099744 3.837166 3.181998 2.502413 1.820374 1.797922 0.000000 C2H6OS CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:1;4;3;2;5;6;7;8;9;10/rA:10nC0S0O0C0H0H0H0H0H0H0/rB:;;;;;;;;;/rC:-.2631,-.79,1.3665;-.2631,.4376,0;1.1091,1.0645,0;-.2631,-.79,-1.3665;-.1842,-.2101,2.296;-1.1925,-1.3786,1.361;.6239,-1.4299,1.2512;-1.1925,-1.3786,-1.361;-.1842,-.2101,-2.296;.6239,-1.4299,-1.2512; 6.8247731 6.6867091 4.1042596 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 3650 LenC2= 989 LenP2D= 3154. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 90 RedAO= T EigKep= 5.30D-03 NBF= 52 38 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 52 38 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= 94 94 94 94 94 MxSgAt= 10 MxSgA2= 10. 1 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A') (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A') Closed 1 1 1 -552.969056082036 -552.969056082 1 5.505129602904e+02 -1.670993588267e+03 3.855841335347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 35093524 LenY= 35084247 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. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 2953 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=12600214. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 39321600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.90D-15 4.76D-09 XBig12= 3.67D+01 2.88D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.90D-15 4.76D-09 XBig12= 1.15D+01 9.24D-01. 21 vectors produced by pass 2 Test12= 6.90D-15 4.76D-09 XBig12= 2.81D-01 1.55D-01. 21 vectors produced by pass 3 Test12= 6.90D-15 4.76D-09 XBig12= 2.85D-03 9.49D-03. 21 vectors produced by pass 4 Test12= 6.90D-15 4.76D-09 XBig12= 5.91D-06 5.39D-04. 16 vectors produced by pass 5 Test12= 6.90D-15 4.76D-09 XBig12= 5.74D-09 1.12D-05. 4 vectors produced by pass 6 Test12= 6.90D-15 4.76D-09 XBig12= 4.34D-12 3.34D-07. 1 vectors produced by pass 7 Test12= 6.90D-15 4.76D-09 XBig12= 3.43D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 126 with 21 vectors. FullF1: Do perturbations 1 to 21. Isotropic polarizability for W= 0.000000 43.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.458 6.338 43.586 0.000 -0.000 49.941 63.030 15.104 68.420 0.000 0.000 66.126 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT117.500S 2025-05-20T16:56:20.000 -88.94699 -19.07603 -10.21607 -10.21603 -8.03061 -5.99848 -5.99772 -5.99170 -0.99160 -0.78203 -0.71438 -0.59880 -0.46872 -0.45859 -0.45644 -0.42669 -0.39596 -0.39299 -0.35124 -0.26042 -0.22380 0.03929 0.04567 0.05418 0.07910 0.09878 0.10643 0.11633 0.13277 0.15169 0.32957 0.38536 0.41090 0.43033 0.43991 0.48521 0.56840 0.61085 0.62681 0.62967 0.63121 0.65229 0.65371 0.65870 0.67869 0.69959 0.72934 0.73854 0.76736 0.85902 0.88936 1.02516 1.05093 1.07516 1.08756 1.14396 1.20081 1.24341 1.29307 1.30246 1.48159 1.49230 1.49793 1.70119 1.71523 1.72555 1.75903 1.79442 1.84980 1.93235 1.93878 1.93907 1.96294 2.16079 2.17273 2.38399 2.39242 2.39897 2.40145 2.65113 2.68280 2.68798 2.70565 2.79535 2.80603 2.86208 2.86377 2.90158 2.90720 3.31988 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C S O C H H H H H H -0.094814 0.438153 -0.582411 -0.094814 0.065503 0.044691 0.056749 0.044691 0.065503 0.056749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C S O C 0.072129 0.438153 -0.582411 0.072129 -0.00000 1-A'. -1.03428501e+00 -1.11347714e+00 -2.70611073e-15 3.84580801e+01 6.33805706e+00 4.35855772e+01 2.67308998e-08 -5.54272491e-08 4.99406951e+01 -3.8434 -0.0030 0.0023 0.0029 0.7597 8.6475 175.5125 224.6210 280.3970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A"|A'|A'|A"|A'|A'|A"|A"|A"|A'|A'|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A"|A' 175.5120 224.6209 280.3970 306.0890 364.2318 624.4184 648.4185 876.4843 910.1407 947.3521 1009.5085 1104.5566 1283.1920 1308.1692 1414.6863 1427.6336 1431.8527 1449.8809 3036.9922 3038.7579 3157.2561 3160.5464 3165.4313 3166.0294 1.0295 1.0637 2.5606 3.9971 3.0970 4.6015 4.0761 1.1824 1.3950 1.4906 1.3728 10.4813 1.1981 1.1945 1.0546 1.0477 1.0530 1.0507 1.0287 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