Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Mecarbam CONF1085 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C10H20NO5PS2)] C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.21446099999986 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8976,1.7629,-.2373;-3.3194,-1.0807,-1.0209;-1.6923,-.3132,-.3455;-.3215,-.5987,-1.1119;-1.1938,-.8003,1.0957;2.9405,-.4238,-.0409;.0114,2.083,2.2263;2.4116,1.5277,-.9888;1.5799,.9359,1.0778;-.1578,2.3063,-.1134;.4949,1.7922,1.1553;-.2421,-.5495,-2.5542;-2.135,-.8447,2.189;1.9696,.1975,2.2798;2.318,.7346,-.0841;-.0396,-1.9378,-3.1032;-1.3935,-1.1725,3.4574;3.8226,-.7551,-1.129;4.5344,-2.031,-.7636;-.2167,3.3941,-.0387;.3456,2.0756,-1.0411;.5996,.1003,-2.7901;-1.1406,-.0919,-2.9745;-2.8888,-1.6039,1.9726;-2.6424,.1196,2.2793;3.0453,.2538,2.4284;1.6678,-.8463,2.2155;1.4921,.6464,3.1418;-.8989,-2.5766,-2.8986;.8517,-2.4074,-2.6854;.0889,-1.8823,-4.1847;-.8537,-2.1164,3.3784;-2.1176,-1.2724,4.2669;-.6939,-.3853,3.7353;4.534,.0574,-1.2876;3.235,-.879,-2.041;5.2009,-2.3104,-1.5799;5.1415,-1.9095,.1344;3.8376,-2.8551,-.6064; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488918/Gau-467444.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488918/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Mecarbam CONF1085 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.089 1.827 1.9216 1.5963 1.6009 1.4453 1.4433 1.3158 1.4394 1.2106 1.2068 1.3843 1.4635 1.3912 1.5165 1.0919 1.0804 1.5065 1.0892 1.0924 1.5054 1.0915 1.0933 1.0874 1.0885 1.0829 1.0901 1.0907 1.0906 1.0902 1.0907 1.0892 1.506 1.0915 1.0921 1.0902 1.0908 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.8604 109.3854 106.6788 106.642 119.1373 117.2958 96.3389 121.346 119.2232 117.889 118.3498 123.5069 118.1428 111.4561 104.4539 108.779 107.6834 116.4501 107.2507 120.7386 119.1291 120.0153 109.8527 106.1897 110.6736 111.5307 110.8749 107.6048 108.8881 108.7577 109.7633 110.838 110.5525 108.0151 110.4561 111.1891 109.0955 109.3923 107.8199 108.8091 124.507 110.5467 124.9065 111.452 111.5371 109.2879 108.6581 107.9909 107.7827 111.8019 108.5546 111.9569 107.6557 109.0402 107.6531 107.5324 109.7519 109.1264 110.9737 111.1501 108.2875 108.9255 111.6169 111.9115 107.7397 107.7557 108.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 -162.5672 -32.457 69.6567 -63.1718 -179.1704 66.5551 -81.1352 43.1779 169.3476 75.2714 -47.6912 -175.1803 -110.2861 128.9748 12.4766 -173.3285 65.7906 -52.1837 1.7646 -176.0343 173.0111 52.1951 -66.3211 11.2931 -164.7406 -168.978 14.9883 -133.7019 104.6516 -15.3572 46.5544 -75.0921 164.8991 -157.2034 25.0083 22.526 -155.2622 -58.3174 117.7801 55.686 -128.2165 176.1013 -7.8012 64.657 -56.9852 -176.0613 -177.8834 60.4744 -58.6017 -57.9868 -179.629 61.2949 -57.5462 -176.1557 65.1447 62.0499 -56.5596 -175.2592 -178.2069 63.1836 -55.516 179.2835 -61.8779 60.2446 -60.6726 58.1661 -179.7114 59.8998 178.7384 -59.1391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 581 A 562 A 886 581 2196.6055445475 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 7.73D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 78 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00268 0.00349 0.00406 0.00511 0.00602 0.00649 0.00871 0.01008 0.01254 0.01347 0.01580 0.02815 0.03080 0.03578 0.04786 0.05192 0.05336 0.05515 0.05646 0.05690 0.05727 0.05773 0.05931 0.05937 0.06009 0.06075 0.06405 0.06692 0.07272 0.07528 0.07678 0.08777 0.10751 0.10939 0.11489 0.11763 0.12089 0.12732 0.13358 0.13681 0.13986 0.14266 0.14755 0.15210 0.15804 0.15892 0.15952 0.15976 0.16008 0.16027 0.16095 0.16146 0.16201 0.16319 0.16851 0.17544 0.19329 0.20436 0.21562 0.22115 0.22886 0.22980 0.23610 0.24104 0.25059 0.25870 0.26077 0.26973 0.28172 0.30544 0.31253 0.31734 0.32003 0.32218 0.32930 0.34352 0.34409 0.34486 0.34600 0.34642 0.34690 0.34719 0.34722 0.34760 0.34778 0.34808 0.34809 0.34887 0.35083 0.35165 0.35336 0.35489 0.35572 0.35933 0.36224 0.36468 0.36656 0.38485 0.39388 0.42950 0.47523 0.50295 0.51903 0.57343 0.64522 0.66440 0.91955 0.92646 1.02186 1.72338 -3.55090316e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.01732 3.50844 3.68762 3.03460 3.03995 2.77291 2.77234 2.51121 2.76011 2.30874 2.29583 2.63096 2.79096 2.65345 2.87369 2.06178 2.04174 2.85616 2.05925 2.06410 2.85360 2.06491 2.06296 2.05818 2.05774 2.05012 2.06405 2.06478 2.06794 2.06498 2.06746 2.06339 2.85353 2.06392 2.06057 2.06638 2.06541 2.06520 1.78112 1.91853 1.86329 1.87060 2.06851 2.04617 1.67313 2.13790 2.11813 2.03592 2.06513 2.16449 2.05138 1.95603 1.81209 1.89575 1.87551 2.00578 1.90818 2.10515 2.08550 2.09042 1.90563 1.83088 1.91506 1.96013 1.94912 1.89919 1.88035 1.90378 1.87305 1.94070 1.95638 1.90756 1.91286 1.91592 1.89168 1.91479 1.90961 1.91881 2.17010 1.92675 2.18544 1.93630 1.93344 1.90720 1.89799 1.89496 1.89304 1.93374 1.90176 1.94042 1.89385 1.90276 1.89024 1.86551 1.88699 1.88911 1.96125 1.95777 1.90038 1.90551 1.93842 1.93504 1.89184 1.89281 1.89917 -2.88327 -0.61864 1.15837 -1.07068 -3.08952 1.16434 -1.35132 0.82433 3.01312 1.11958 -1.04593 3.03212 -1.95336 2.22564 0.18812 2.71311 0.60452 -1.46020 0.00033 -3.09783 -3.05927 1.10881 -0.94714 0.22134 -2.85015 -2.99313 0.21857 -2.32866 1.85037 -0.24563 0.88104 -1.22311 2.96407 -2.70871 0.47679 0.36055 -2.73714 -1.16043 1.91186 0.81954 -2.39136 2.94750 -0.26340 1.13430 -0.97548 -3.06011 -3.12577 1.04763 -1.03700 -0.98667 -3.09645 1.10211 -1.06087 3.13993 1.05794 1.02441 -1.05797 -3.13996 -3.11769 1.08312 -0.99888 3.13304 -1.06500 1.04878 -1.08284 1.00230 3.11608 1.06514 -3.13291 -1.01913 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 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 0.00007 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 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0.00005 0.00012 -0.00000 0.00007 0.00001 0.00008 -0.00007 -0.00008 -0.00008 -0.00012 -0.00012 -0.00012 -0.00015 -0.00015 -0.00015 0.00015 0.00017 0.00014 0.00017 0.00019 0.00016 0.00012 0.00014 0.00010 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 4.01727 3.50850 3.68761 3.03459 3.03996 2.77295 2.77230 2.51124 2.76012 2.30873 2.29584 2.63100 2.79097 2.65343 2.87369 2.06177 2.04174 2.85615 2.05924 2.06410 2.85360 2.06491 2.06298 2.05818 2.05773 2.05012 2.06405 2.06479 2.06795 2.06499 2.06746 2.06337 2.85354 2.06392 2.06059 2.06638 2.06541 2.06520 1.78116 1.91853 1.86324 1.87063 2.06852 2.04615 1.67315 2.13785 2.11811 2.03590 2.06512 2.16452 2.05136 1.95606 1.81206 1.89577 1.87547 2.00578 1.90821 2.10518 2.08549 2.09041 1.90563 1.83086 1.91509 1.96009 1.94916 1.89916 1.88040 1.90380 1.87304 1.94063 1.95641 1.90754 1.91285 1.91589 1.89168 1.91480 1.90963 1.91881 2.17008 1.92672 2.18549 1.93632 1.93342 1.90719 1.89800 1.89496 1.89305 1.93370 1.90175 1.94048 1.89386 1.90274 1.89024 1.86549 1.88700 1.88912 1.96125 1.95776 1.90040 1.90550 1.93842 1.93504 1.89184 1.89282 1.89916 -2.88358 -0.61897 1.15806 -1.07044 -3.08922 1.16461 -1.35105 0.82457 3.01336 1.12002 -1.04551 3.03252 -1.95363 2.22542 0.18793 2.71297 0.60442 -1.46028 0.00047 -3.09769 -3.05960 1.10849 -0.94749 0.22126 -2.85030 -2.99331 0.21831 -2.32917 1.84987 -0.24611 0.88064 -1.22351 2.96369 -2.70857 0.47692 0.36057 -2.73712 -1.16038 1.91198 0.81954 -2.39129 2.94751 -0.26332 1.13423 -0.97556 -3.06018 -3.12589 1.04751 -1.03712 -0.98681 -3.09660 1.10196 -1.06072 3.14011 1.05808 1.02458 -1.05778 -3.13981 -3.11757 1.08325 -0.99878 3.13304 -1.06500 1.04877 -1.08285 1.00229 3.11607 1.06515 -3.13289 -1.01912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.001149 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.704800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1259 1.8566 1.9514 1.6058 1.6087 1.4674 1.4671 1.3289 1.4606 1.2217 1.2149 1.3922 1.4769 1.4041 1.5207 1.091 1.0804 1.5114 1.0897 1.0923 1.5101 1.0927 1.0917 1.0891 1.0889 1.0849 1.0922 1.0926 1.0943 1.0927 1.0941 1.0919 1.51 1.0922 1.0904 1.0935 1.093 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 102.0506 109.9236 106.7585 107.1773 118.5171 117.2369 95.8634 122.4927 121.3598 116.6496 118.3232 124.0162 117.5355 112.0723 103.8253 108.6186 107.4591 114.9229 109.3307 120.6163 119.4905 119.7723 109.1844 104.9014 109.7248 112.307 111.6764 108.8153 107.7359 109.0787 107.3178 111.1937 112.0925 109.295 109.5989 109.7739 108.3854 109.7092 109.4125 109.94 124.3375 110.3949 125.2165 110.942 110.778 109.2744 108.747 108.5732 108.463 110.795 108.9625 111.1776 108.5097 109.0203 108.3026 106.8861 108.1166 108.2379 112.3715 112.172 108.8836 109.1775 111.0635 110.8695 108.3942 108.4502 108.8144 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 -165.1989 -35.4454 66.3696 -61.3455 -177.0164 66.7118 -77.4249 47.2304 172.6389 64.1472 -59.9274 173.7278 -111.9191 127.5195 10.7787 155.4497 34.6364 -83.6632 0.019 -177.4923 -175.2834 63.5302 -54.2672 12.6816 -163.3017 -171.4936 12.5232 -133.4226 106.0184 -14.0735 50.4797 -70.0793 169.8288 -155.1974 27.318 20.6578 -156.8268 -66.4875 109.5413 46.9562 -137.0151 168.8796 -15.0917 64.9907 -55.891 -175.3313 -179.0935 60.0248 -59.4155 -56.5318 -177.4135 63.1462 -60.7834 179.905 60.6154 58.6945 -60.6172 -179.9067 -178.6304 62.0579 -57.2316 179.5101 -61.0201 60.0907 -62.0424 57.4273 178.5381 61.0277 -179.5025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500125616 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8976,1.7629,-.2373;-3.3194,-1.0807,-1.0209;-1.6923,-.3132,-.3455;-.3215,-.5987,-1.1119;-1.1938,-.8003,1.0957;2.9405,-.4238,-.0409;.0114,2.083,2.2263;2.4116,1.5277,-.9888;1.5799,.9359,1.0779;-.1578,2.3063,-.1134;.4949,1.7922,1.1553;-.2421,-.5495,-2.5542;-2.135,-.8447,2.189;1.9696,.1975,2.2798;2.318,.7346,-.0841;-.0397,-1.9377,-3.1032;-1.3935,-1.1725,3.4574;3.8226,-.7551,-1.129;4.5344,-2.031,-.7636;-.2166,3.394,-.0387;.3456,2.0756,-1.0411;.5996,.1003,-2.7901;-1.1406,-.0919,-2.9745;-2.8888,-1.6039,1.9726;-2.6424,.1196,2.2793;3.0453,.2538,2.4284;1.6678,-.8463,2.2155;1.4921,.6464,3.1418;-.8989,-2.5766,-2.8986;.8517,-2.4075,-2.6854;.0889,-1.8823,-4.1847;-.8537,-2.1164,3.3784;-2.1176,-1.2724,4.2669;-.6939,-.3853,3.7353;4.534,.0574,-1.2876;3.235,-.879,-2.041;5.2009,-2.3104,-1.5799;5.1415,-1.9095,.1344;3.8376,-2.8551,-.6064; 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1.773818 1.777453 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3412105 0.2615375 0.2176973 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= 571 571 571 571 571 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 8.51D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 572 571 571 572 572 MxSgAt= 39 MxSgA2= 39. 1 -2.62050384e+00 3.35589117e-01 8.30536507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009468434 0.008941644 -0.002170067 -0.013059452 -0.007960405 -0.005720777 0.002952897 0.001675865 0.001420571 0.005502693 -0.001346443 0.004212968 0.007162777 -0.002395127 0.000001466 0.001299138 -0.010250325 0.007041084 -0.005960794 0.004181883 0.015065387 0.001298229 0.009514045 -0.012486257 -0.000795221 -0.000170296 0.002320394 0.004636214 0.005046133 -0.003558651 0.002327357 0.001162864 -0.009100059 0.002146087 0.002164396 -0.010556323 -0.007307856 -0.000671680 0.008842112 0.002422045 -0.003862477 0.008534014 -0.002457300 0.000214467 0.002550134 0.000619404 -0.003251896 -0.001576678 0.001816699 -0.000105391 0.003444669 0.006464359 -0.002535529 -0.008602791 0.001930295 -0.003215674 0.000505469 -0.000328065 0.000201796 0.001448189 0.001199099 -0.002548062 0.000836780 0.001589257 0.000841762 0.001283161 -0.000993094 0.000218408 0.001213293 0.000014515 -0.001100756 -0.001111712 0.000831953 0.001367945 -0.001034675 0.001712499 -0.000033062 -0.001956549 -0.000523350 -0.001006544 -0.001980174 -0.001896356 0.001594160 0.000106304 -0.001375282 -0.000482364 0.001169404 0.001373595 0.000159938 0.001832248 0.000160773 0.000600323 -0.002689831 0.001017535 -0.001610065 -0.001628058 -0.001936496 -0.000162660 0.001612985 0.001387748 0.001411024 -0.001183143 -0.001165020 0.002072687 0.001240540 -0.002047909 0.001106638 0.000433692 0.001424686 -0.000394285 -0.002028133 0.000124260 0.000983446 0.001759643 -0.002099483 -0.000356386 0.000509371 0.015065387 0.004165373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.20402371703 -1962.20402804577 -0.000004328747 -1962.20402801599 0.000000029788 -1962.20402810729 -0.000000091307 -1962.20402810870 -0.000000001407 -1962.20402810909 -0.000000000392 -1962.20402810921 -0.000000000114 -1962.20402810921 -0.000000000008 -1962.20402811 8 1.957228117462e+03 -9.051541113301e+03 2.923213750801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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) PT196578.500S 2024-09-20T12:30:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.091460 -0.256241 -0.125661 0.043379 0.068886 -0.031199 -0.312091 -0.315321 0.093687 -0.461081 0.062271 -0.181324 -0.310184 -0.282070 -0.222976 -0.574478 -0.530866 -0.059638 -0.523862 0.267303 0.259150 0.209049 0.222048 0.213928 0.218114 0.185730 0.199765 0.195516 0.171560 0.162038 0.168002 0.164685 0.165777 0.160834 0.184339 0.192093 0.167513 0.159812 0.160053 -0.00000 -88.87039 -88.81696 -77.19777 -19.18081 -19.16637 -19.16383 -19.12500 -19.12220 -14.37900 -10.34832 -10.30946 -10.23425 -10.23128 -10.23074 -10.21944 -10.19993 -10.16312 -10.16163 -10.16099 -7.95661 -7.90484 -6.67987 -5.92039 -5.91674 -5.91042 -5.86921 -5.86167 -5.86124 -4.84194 -4.84171 -4.83995 -1.13605 -1.08835 -1.07366 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2.19939 2.20645 2.23158 2.25486 2.27052 2.28689 2.30513 2.32154 2.32508 2.34495 2.36149 2.37452 2.45144 2.46953 2.47025 2.47660 2.48323 2.49228 2.49557 2.50264 2.51549 2.52197 2.53344 2.55326 2.57027 2.57495 2.58059 2.58895 2.59117 2.59614 2.60558 2.61183 2.61422 2.61795 2.63869 2.64987 2.65338 2.66610 2.68207 2.68457 2.70434 2.70907 2.71718 2.73186 2.73781 2.74401 2.78561 2.79528 2.81019 2.81610 2.83369 2.84524 2.85654 2.86444 2.86808 2.87394 2.89301 2.91238 2.91917 2.92184 2.93669 2.94644 2.95128 2.95779 2.99578 3.01063 3.01643 3.02230 3.06024 3.08978 3.09756 3.10560 3.14193 3.15811 3.20720 3.23928 3.27238 3.28657 3.30626 3.31097 3.32536 3.36014 3.36919 3.41972 3.44049 3.47166 3.58287 3.60838 3.68673 3.78401 3.79206 3.80738 3.81666 3.81884 3.82029 3.82413 3.82706 3.83133 3.83426 3.84290 3.84592 3.87740 3.94168 4.00031 4.00947 4.01573 4.08842 4.12743 4.16143 4.23798 4.24189 4.27158 4.84343 4.93188 5.06473 5.08322 5.12014 5.16215 5.16905 5.18253 5.22685 5.24360 5.25323 5.42742 5.45222 5.54679 5.68623 5.83215 5.89684 7.18391 7.94539 7.98625 13.93709 13.99719 14.06203 17.34979 17.35627 17.37525 17.44378 17.49246 17.52223 23.83064 23.84608 23.86792 23.87091 23.88693 23.89611 23.97529 23.98051 24.00118 24.01242 35.56492 49.91889 49.93062 49.93468 50.02542 50.03387 163.31793 189.13865 189.18263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.125246 -0.217334 -0.258908 0.049854 0.098568 -0.011720 -0.322997 -0.308616 0.111237 -0.499160 0.004667 -0.152486 -0.128013 -0.286564 -0.284616 -0.598911 -0.597323 -0.026938 -0.559989 0.272373 0.269048 0.216812 0.221737 0.207547 0.214317 0.187468 0.196542 0.200302 0.172824 0.162832 0.170275 0.167383 0.171240 0.160857 0.187613 0.187706 0.170351 0.162224 0.164554 -0.00000 -2.53651063e+00 1.13751887e-01 7.08970970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4472 0.2891 1.8020 6.7005 -135.5605 -139.9339 -134.1640 -10.6126 -2.5750 -9.9822 0.9923 -3.3811 2.3888 -10.6126 -2.5750 -9.9822 -112.6597 30.1079 -0.6179 -56.4267 -21.1351 36.7691 9.1767 -19.4073 10.7235 -11.7681 -3593.0834 -2731.3883 -1586.8870 -151.9990 -27.4988 -18.1554 -109.6003 -11.7219 8.1558 -1071.5516 -925.9393 -690.3240 -28.1909 21.5724 -40.5899 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1962.2040281 3.364E-9 5.802E-6 -1.8215165,-5.1356554,6.9571719,-6.7308697,-4.9414928,-4.1517829 C01 [X(C10H20N1O5P1S2)] 2.5053697 -0.7986369 -0.1864593 -0.000007649 -0.000015227 -0.000009074 -0.000002561 -0.000006672 0.000005193 -0.000002443 0.000007726 0.000002933 -0.000003007 -0.000006787 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-0.000001739 -0.000000526 0.000004224 -0.000001441 -0.000000939 0.000001904 -0.000001246 0.000001707 -0.000001605 -0.000001621 -0.000000820 -0.000001962 0.000003111 0.000001942 0.000004082 -0.000000899 -0.000005078 -0.000000092 0.000003860 -0.000000400 0.000002486 0.000003381 -0.000000057 0.000000843 0.000002382 0.000001688 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9899,1.6601,-.3464;-3.0706,-1.4237,-1.0369;-1.5359,-.4165,-.3748;-.1303,-.5729,-1.1354;-.977,-.8006,1.084;2.7642,-.3634,.0686;-.1086,2.3556,2.2147;2.2574,1.5269,-1.0419;1.4579,1.1368,1.1084;-.3083,2.4218,-.1496;.3636,1.9966,1.1467;-.0115,-.4955,-2.5959;-1.8241,-.6987,2.2773;1.8527,.4492,2.3545;2.1632,.8146,-.0622;.3629,-1.8563,-3.1366;-1.2771,-1.6522,3.3126;3.5865,-.8076,-1.0538;4.0606,-2.203,-.725;-.5132,3.491,-.0766;.2652,2.2279,-1.0446;.7644,.2485,-2.7749;-.95,-.1357,-3.0236;-2.8519,-.9545,2.0087;-1.787,.3389,2.6145;2.9304,.5289,2.49;1.5656,-.5999,2.3032;1.3482,.9306,3.1855;-.4359,-2.58,-2.9596;1.2786,-2.2219,-2.6658;.5333,-1.7822,-4.215;-1.3018,-2.6807,2.9443;-1.8944,-1.591,4.2138;-.2506,-1.3954,3.5821;4.4137,-.1037,-1.1683;2.9746,-.7828,-1.956;4.6754,-2.5768,-1.5484;4.6642,-2.2083,.1861;3.2136,-2.8804,-.5907; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Mecarbam CONF1085 octanol EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9899,1.6601,-.3464;-3.0706,-1.4237,-1.0369;-1.5359,-.4165,-.3748;-.1303,-.5729,-1.1354;-.977,-.8006,1.084;2.7642,-.3634,.0686;-.1086,2.3556,2.2147;2.2574,1.5269,-1.0419;1.4579,1.1368,1.1084;-.3083,2.4218,-.1496;.3636,1.9966,1.1467;-.0115,-.4955,-2.5959;-1.8241,-.6987,2.2773;1.8527,.4492,2.3545;2.1632,.8146,-.0622;.3629,-1.8563,-3.1366;-1.2771,-1.6522,3.3126;3.5865,-.8076,-1.0538;4.0606,-2.203,-.725;-.5132,3.491,-.0766;.2652,2.2279,-1.0446;.7644,.2485,-2.7749;-.95,-.1357,-3.0236;-2.8519,-.9545,2.0087;-1.787,.3389,2.6145;2.9304,.5289,2.49;1.5656,-.5999,2.3032;1.3482,.9306,3.1855;-.4359,-2.58,-2.9596;1.2786,-2.2219,-2.6658;.5333,-1.7822,-4.215;-1.3018,-2.6807,2.9443;-1.8944,-1.591,4.2138;-.2506,-1.3954,3.5821;4.4137,-.1037,-1.1683;2.9746,-.7828,-1.956;4.6754,-2.5768,-1.5484;4.6642,-2.2083,.1861;3.2136,-2.8804,-.5907; Optimization Mecarbam CONF1085 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1259 1.8566 1.9514 1.6058 1.6087 1.4674 1.4671 1.3289 1.4606 1.2217 1.2149 1.3922 1.4769 1.4041 1.5207 1.091 1.0804 1.5114 1.0897 1.0923 1.5101 1.0927 1.0917 1.0891 1.0889 1.0849 1.0922 1.0926 1.0943 1.0927 1.0941 1.0919 1.51 1.0922 1.0904 1.0935 1.093 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 102.0506 109.9236 106.7585 107.1773 118.5171 117.2369 95.8634 122.4927 121.3598 116.6496 118.3232 124.0162 117.5355 112.0723 103.8253 108.6186 107.4591 114.9229 109.3307 120.6163 119.4905 119.7723 109.1844 104.9014 109.7248 112.307 111.6764 108.8153 107.7359 109.0787 107.3178 111.1937 112.0925 109.295 109.5989 109.7739 108.3854 109.7092 109.4125 109.94 124.3375 110.3949 125.2165 110.942 110.778 109.2744 108.747 108.5732 108.463 110.795 108.9625 111.1776 108.5097 109.0203 108.3026 106.8861 108.1166 108.2379 112.3715 112.172 108.8836 109.1775 111.0635 110.8695 108.3942 108.4502 108.8144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 -165.1989 -35.4454 66.3696 -61.3455 -177.0164 66.7118 -77.4249 47.2304 172.6389 64.1472 -59.9274 173.7278 -111.9191 127.5195 10.7787 155.4497 34.6364 -83.6632 0.019 -177.4923 -175.2834 63.5302 -54.2672 12.6816 -163.3017 -171.4936 12.5232 -133.4226 106.0184 -14.0735 50.4797 -70.0793 169.8288 -155.1974 27.318 20.6578 -156.8268 -66.4875 109.5413 46.9562 -137.0151 168.8796 -15.0917 64.9907 -55.891 -175.3313 -179.0935 60.0248 -59.4155 -56.5318 -177.4135 63.1462 -60.7834 179.905 60.6154 58.6945 -60.6172 -179.9067 -178.6304 62.0579 -57.2316 179.5101 -61.0201 60.0907 -62.0424 57.4273 178.5381 61.0277 -179.5025 -58.3917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00218 0.00265 0.00272 0.00283 0.00298 0.00376 0.00465 0.00537 0.00878 0.01177 0.01302 0.01733 0.02677 0.03837 0.04253 0.04296 0.04322 0.04349 0.04444 0.04465 0.04487 0.04530 0.04554 0.04609 0.04977 0.05159 0.06046 0.06067 0.06207 0.06298 0.06413 0.07948 0.08808 0.09103 0.09456 0.09507 0.09673 0.10744 0.10901 0.11705 0.12154 0.12372 0.12396 0.12440 0.12463 0.12544 0.12619 0.13099 0.13247 0.13341 0.13495 0.14258 0.16031 0.16306 0.16475 0.16534 0.16608 0.17204 0.17350 0.17898 0.19093 0.19736 0.20641 0.22196 0.22506 0.22933 0.23759 0.24148 0.25180 0.26117 0.26569 0.26744 0.27192 0.28385 0.28610 0.30357 0.31216 0.31597 0.32587 0.33271 0.33392 0.33423 0.33485 0.33526 0.33541 0.33554 0.33599 0.33629 0.33686 0.34148 0.34208 0.34235 0.34290 0.34328 0.34571 0.34834 0.34942 0.35231 0.35495 0.35726 0.36097 0.38822 0.44509 0.47264 0.48836 0.52357 0.78308 0.81325 0.88746 1.44468 Angle between quadratic step and forces= 81.42 degrees. 1 2 0.00058785 0.00000034 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.01732 3.50844 3.68762 3.03460 3.03995 2.77291 2.77234 2.51121 2.76011 2.30874 2.29583 2.63096 2.79096 2.65345 2.87369 2.06178 2.04174 2.85616 2.05925 2.06410 2.85360 2.06491 2.06296 2.05818 2.05774 2.05012 2.06405 2.06478 2.06794 2.06498 2.06746 2.06339 2.85353 2.06392 2.06057 2.06638 2.06541 2.06520 1.78112 1.91853 1.86329 1.87060 2.06851 2.04617 1.67313 2.13790 2.11813 2.03592 2.06513 2.16449 2.05138 1.95603 1.81209 1.89575 1.87551 2.00578 1.90818 2.10515 2.08550 2.09042 1.90563 1.83088 1.91506 1.96013 1.94912 1.89919 1.88035 1.90378 1.87305 1.94070 1.95638 1.90756 1.91286 1.91592 1.89168 1.91479 1.90961 1.91881 2.17010 1.92675 2.18544 1.93630 1.93344 1.90720 1.89799 1.89496 1.89304 1.93374 1.90176 1.94042 1.89385 1.90276 1.89024 1.86551 1.88699 1.88911 1.96125 1.95777 1.90038 1.90551 1.93842 1.93504 1.89184 1.89281 1.89917 -2.88327 -0.61864 1.15837 -1.07068 -3.08952 1.16434 -1.35132 0.82433 3.01312 1.11958 -1.04593 3.03212 -1.95336 2.22564 0.18812 2.71311 0.60452 -1.46020 0.00033 -3.09783 -3.05927 1.10881 -0.94714 0.22134 -2.85015 -2.99313 0.21857 -2.32866 1.85037 -0.24563 0.88104 -1.22311 2.96407 -2.70871 0.47679 0.36055 -2.73714 -1.16043 1.91186 0.81954 -2.39136 2.94750 -0.26340 1.13430 -0.97548 -3.06011 -3.12577 1.04763 -1.03700 -0.98667 -3.09645 1.10211 -1.06087 3.13993 1.05794 1.02441 -1.05797 -3.13996 -3.11769 1.08312 -0.99888 3.13304 -1.06500 1.04878 -1.08284 1.00230 3.11608 1.06514 -3.13291 -1.01913 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 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 0.00007 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00031 -0.00031 -0.00029 0.00013 0.00008 0.00003 -0.00002 0.00005 0.00015 -0.00001 0.00009 0.00001 0.00012 -0.00006 -0.00006 -0.00008 -0.00009 -0.00009 -0.00011 -0.00007 -0.00007 -0.00009 0.00010 0.00012 0.00007 0.00018 0.00020 0.00015 0.00014 0.00015 0.00011 -0.00018 -0.00016 -0.00016 -0.00023 -0.00021 -0.00022 -0.00021 -0.00019 -0.00020 4.01723 3.50854 3.68764 3.03460 3.03995 2.77297 2.77229 2.51125 2.76014 2.30873 2.29584 2.63098 2.79097 2.65343 2.87367 2.06177 2.04174 2.85615 2.05924 2.06410 2.85358 2.06490 2.06298 2.05819 2.05772 2.05011 2.06405 2.06479 2.06795 2.06499 2.06746 2.06338 2.85353 2.06392 2.06059 2.06638 2.06541 2.06520 1.78121 1.91849 1.86335 1.87062 2.06851 2.04616 1.67312 2.13785 2.11812 2.03591 2.06512 2.16452 2.05136 1.95608 1.81205 1.89575 1.87545 2.00578 1.90824 2.10517 2.08550 2.09041 1.90557 1.83089 1.91508 1.96011 1.94915 1.89920 1.88041 1.90383 1.87298 1.94066 1.95640 1.90754 1.91285 1.91589 1.89166 1.91480 1.90964 1.91882 2.17007 1.92672 2.18549 1.93631 1.93345 1.90719 1.89798 1.89495 1.89306 1.93371 1.90176 1.94044 1.89385 1.90274 1.89025 1.86549 1.88696 1.88915 1.96126 1.95777 1.90039 1.90550 1.93843 1.93502 1.89185 1.89281 1.89917 -2.88384 -0.61920 1.15783 -1.07028 -3.08905 1.16477 -1.35019 0.82544 3.01421 1.12037 -1.04510 3.03298 -1.95457 2.22447 0.18692 2.71272 0.60411 -1.46058 0.00069 -3.09751 -3.05968 1.10844 -0.94754 0.22121 -2.85038 -2.99335 0.21824 -2.32906 1.84997 -0.24601 0.88073 -1.22342 2.96378 -2.70858 0.47687 0.36058 -2.73716 -1.16038 1.91201 0.81953 -2.39127 2.94751 -0.26328 1.13424 -0.97554 -3.06019 -3.12586 1.04754 -1.03711 -0.98674 -3.09652 1.10202 -1.06077 3.14005 1.05801 1.02460 -1.05777 -3.13981 -3.11755 1.08327 -0.99877 3.13287 -1.06516 1.04862 -1.08307 1.00209 3.11586 1.06492 -3.13310 -1.01933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.001962 0.000588 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.055481e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2208.9477079861 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530385150 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.339853 0.000000 2.125874 1.951404 0.000000 3.011102 3.062490 1.605842 0.000000 3.021114 3.044540 1.608674 2.386285 0.000000 5.183414 6.032428 4.323178 3.141872 3.901043 0.000000 3.253058 5.799110 4.053106 4.449718 3.463345 4.500199 0.000000 4.305881 6.090400 4.314021 3.180977 4.516350 2.250158 4.109742 0.000000 3.778591 5.627205 3.684500 3.237287 3.111712 2.244557 2.272335 2.327033 0.000000 1.856589 4.817272 3.100691 3.157808 3.514722 4.152704 2.373669 2.859972 2.520598 0.000000 2.807361 5.315988 3.427245 3.471868 3.102500 3.534773 1.221730 2.932011 1.392243 1.520689 0.000000 3.690642 3.556720 2.695089 1.467362 3.816637 3.849834 5.592888 3.413596 4.306436 3.818792 4.511968 0.000000 3.532053 3.614309 2.682619 3.812069 1.467057 5.103270 3.503700 5.712181 3.937903 4.233886 3.650906 5.203425 0.000000 4.850409 6.264779 4.436316 4.142012 3.344142 2.591607 2.738734 3.586145 1.476911 3.851166 2.463885 5.373453 3.852607 0.000000 4.247843 5.775185 3.911144 2.887413 3.712620 1.328873 3.566567 1.214903 1.404145 2.949434 2.469256 3.586841 4.864424 2.463800 0.000000 5.068115 4.047778 3.647721 2.427984 4.552202 4.274095 6.826357 4.407133 5.308251 5.260705 5.761157 1.511416 5.952620 6.138941 4.452728 0.000000 4.986777 4.710308 3.897551 4.718612 2.404632 5.340062 4.316642 6.446744 4.485189 5.433559 4.549376 6.152297 1.510058 3.889629 5.413894 6.657594 0.000000 6.138867 6.685503 5.181957 3.725065 5.039359 1.460586 5.860277 2.686336 3.603683 5.139613 4.805469 3.926926 6.354775 4.025184 2.374944 3.978582 6.590403 0.000000 7.188558 7.180371 5.885138 4.515458 5.533182 2.386368 6.841464 4.155028 4.614070 6.388057 5.899821 4.795596 6.775484 4.625210 3.625645 4.428167 6.715413 1.510022 0.000000 2.367571 5.622839 4.050112 4.216918 4.469895 5.061493 2.589030 3.530657 3.291222 1.091045 2.120953 4.742380 4.981266 4.556358 3.785072 6.222880 6.206674 6.019971 7.332253 0.000000 2.427991 4.945866 3.268868 2.829994 3.904543 3.768139 3.283123 2.111926 2.692305 1.080443 2.205580 3.146414 4.895418 4.151799 2.562246 4.589858 6.034791 4.499464 5.842969 1.771484 0.000000 3.933996 4.530330 3.390309 2.040344 4.361632 3.529745 5.486223 2.620454 4.043557 3.572989 4.312221 1.089710 5.755247 5.247429 3.104219 2.173051 6.696152 3.470109 4.590965 4.407574 2.676080 0.000000 3.387244 3.178547 2.727328 2.104301 4.161090 4.838171 5.861233 4.120438 4.948754 3.900284 4.864421 1.092273 5.401933 6.092641 4.400528 2.167254 6.523378 4.991038 5.887508 4.693346 3.313511 1.774343 0.000000 3.622920 3.089203 2.775268 4.175903 2.096240 5.971066 4.304110 6.447318 4.874273 4.746388 4.448767 5.429634 1.092702 4.921723 5.707019 6.133659 2.160400 7.131155 7.537554 5.438773 5.400565 6.116163 5.441632 0.000000 3.248639 4.252888 3.093497 4.199785 2.073033 5.261973 2.654065 5.580105 3.665313 3.763740 3.086679 5.567532 1.091670 3.650660 4.795385 6.520460 2.170719 6.606497 7.197836 4.335925 4.600927 5.963548 5.719614 1.781590 0.000000 5.790892 7.229350 5.389713 4.870912 4.360321 2.585976 3.556453 3.731404 2.108703 4.586932 3.247685 5.964146 4.915073 1.089142 2.680313 6.628739 4.810063 3.843901 4.367768 5.217327 4.741671 5.700013 6.774859 5.988966 4.722913 0.000000 4.976902 5.773085 4.101757 3.834157 2.826920 2.546728 3.397965 4.023834 2.110719 4.319565 3.086156 5.147740 3.391274 1.088908 2.820112 5.711032 3.194846 3.923835 4.238501 5.169203 4.571107 5.210454 5.909126 4.441516 3.495512 1.780979 0.000000 4.914197 6.549560 4.775825 4.808010 3.580521 3.659905 2.257279 4.364995 2.090204 4.011319 2.502550 6.107990 3.680069 1.084875 3.350460 6.979028 3.684948 5.099369 5.698205 4.545555 4.555159 6.027699 6.706060 4.751787 3.241233 1.774436 1.780008 0.000000 5.217453 3.460540 3.545650 2.729350 4.450716 4.931822 7.158247 5.272306 5.826569 5.738490 6.200407 2.158120 5.735132 6.530879 5.164598 1.092248 6.396016 4.790851 5.035190 6.721128 5.222472 3.078114 2.498614 5.758716 6.435536 7.120041 5.968484 7.298574 0.000000 5.579691 4.712336 4.053376 2.654542 4.600939 3.624610 6.833596 4.201020 5.055464 5.514886 5.759174 2.156363 6.031775 5.715582 4.096552 1.092633 6.526741 3.150388 3.392090 6.523164 4.843171 2.525706 3.073600 6.365432 6.621053 6.072747 5.234898 6.646933 1.775940 0.000000 5.760365 4.818414 4.570982 3.374392 5.596710 5.033712 7.672969 4.898017 6.141128 5.908398 6.561623 2.138646 6.991561 7.062396 5.161903 1.094309 7.743361 4.501573 4.979776 6.784327 5.118984 2.500130 2.516076 7.132942 7.518332 7.486262 6.704441 7.924058 1.775369 1.774452 0.000000 5.490439 4.534131 4.024648 4.739200 2.664814 5.492913 5.226931 6.801592 5.055673 6.049442 5.280375 6.093832 2.155461 4.482766 5.767421 6.358351 1.092740 6.587076 6.515226 6.916487 6.516220 6.749770 6.497471 2.501602 3.076098 5.331030 3.600406 4.485783 5.967941 6.192213 7.445223 0.000000 5.601240 5.383352 4.750028 5.723876 3.355925 6.355475 4.770880 7.387863 5.321854 6.136613 5.232270 7.149662 2.133288 4.654061 6.366756 7.693747 1.094054 7.642110 7.760726 6.792774 6.848202 7.700319 7.442399 2.486855 2.508739 5.544768 4.074866 4.234411 7.386644 7.602340 8.773529 1.774853 0.000000 5.272028 5.411856 4.274023 4.790232 2.668752 4.743269 3.994974 6.017537 3.930624 5.338559 4.220665 6.247825 2.159591 3.055034 4.898121 6.762397 1.091899 6.046546 6.147388 6.109971 5.899165 6.644135 6.761013 3.071989 2.510908 3.874816 2.359450 2.850155 6.650683 6.485283 7.845973 1.778773 1.771860 0.000000 6.692686 7.600895 6.010406 4.568250 5.883654 2.078038 6.159855 2.706359 3.931739 5.450916 5.115986 4.666231 7.150988 4.390242 2.670410 4.832677 7.406830 1.092181 2.174499 6.195774 4.760415 4.002837 5.675525 7.975329 7.276969 3.997938 4.517609 5.424285 5.732247 4.069155 5.211194 7.498129 8.424433 6.781617 0.000000 5.762315 6.148110 4.793615 3.218327 4.985620 2.078262 6.062217 2.585441 3.921171 4.930464 4.916161 3.067332 6.399683 4.621341 2.606981 3.060566 6.825768 1.090409 2.170698 5.827660 4.151576 2.572745 4.118280 7.049555 6.694839 4.635712 4.489916 5.658309 3.983468 2.334769 3.472923 6.775210 7.901073 6.438024 1.775591 0.000000 7.988915 7.848021 6.680175 5.223157 6.483341 3.341684 7.834361 4.789999 5.585864 7.195858 6.838975 5.234160 7.772256 5.688349 4.474556 4.651803 7.740601 2.135575 1.093482 8.118284 6.541368 4.978254 6.307154 8.482078 8.221618 5.385137 5.330460 6.766323 5.302491 3.593425 4.989862 7.478191 8.794196 7.210000 2.515859 2.505542 0.000000 7.715253 7.870045 6.478135 5.235299 5.883060 2.650974 6.908290 4.610058 4.724455 6.802675 6.090916 5.704000 6.982158 4.434953 3.931217 5.446596 6.736687 2.158949 1.092967 7.704342 6.367572 5.478347 6.790926 7.834906 7.348740 3.975729 4.082901 5.463105 6.003657 4.426714 6.051041 6.589726 7.721324 6.029013 2.515305 3.078289 1.773285 0.000000 6.910294 6.466181 5.354897 4.099169 4.968960 2.640439 6.806122 4.532367 4.701806 6.380587 5.909827 4.484443 6.193862 4.648897 3.877581 3.956893 6.075377 2.156446 1.092854 7.399198 5.915577 4.534287 5.548684 6.874302 6.756004 4.603726 4.036173 5.680089 4.361242 2.912740 4.639567 5.738048 7.130020 5.623005 3.079648 2.514274 1.773818 1.777453 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0334,-.1894,-1.7189;2.8188,2.1263,.5561;1.4769,.7907,.0836;-.0463,1.2655,-.0988;1.1633,-.354,1.1695;-2.6708,-.3722,.4501;.6674,-3.0419,-.9575;-2.2712,-.2838,-1.7626;-1.1284,-1.772,-.3862;.453,-1.0338,-2.2049;-.0021,-2.0401,-1.1596;-.4149,2.4449,-.8901;2.2104,-1.2675,1.64;-1.3332,-2.5559,.8486;-2.0432,-.7429,-.6611;-.9467,3.5164,.0337;1.8054,-1.7668,3.0064;-3.6984,.6562,.31;-4.1777,.9898,1.7026;.7215,-1.5929,-3.1025;-.2773,-.2791,-2.4588;-1.1715,2.0883,-1.5887;.4511,2.7941,-1.4567;3.1609,-.7302,1.6814;2.2855,-2.0779,.9124;-2.3651,-2.9012,.8953;-1.1131,-1.9381,1.7179;-.6672,-3.4119,.825;-.167,3.8686,.7127;-1.7832,3.1376,.6258;-1.2994,4.3642,-.5617;1.7132,-.9367,3.711;2.5734,-2.4527,3.3762;.8564,-2.3051,2.9644;-4.4961,.2558,-.3194;-3.2535,1.5174,-.1893;-4.9454,1.7662,1.6419;-4.6119,.1127,2.1892;-3.3557,1.3636,2.3182; 0.3412105 0.2615375 0.2176973 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= 562 RedAO= T EigKep= 8.51D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 572 571 571 572 572 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20402810925 -1962.20402811 1 1.957228115038e+03 -9.051541116574e+03 2.923213756497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.82D+02 4.11D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 3.69D+01 8.96D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.16D-01 6.64D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 3.22D-03 6.84D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 1.73D-05 4.14D-04. 92 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 3.20D-08 1.26D-05. 30 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 4.05D-11 4.65D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 5.36D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 710 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.522 -3.291 286.709 0.374 9.660 265.447 308.160 3.873 311.968 2.855 15.778 297.118 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27068.300S 2024-09-20T13:28:33.000 -88.87039 -88.81696 -77.19777 -19.18081 -19.16637 -19.16383 -19.12500 -19.12220 -14.37900 -10.34832 -10.30946 -10.23425 -10.23128 -10.23074 -10.21944 -10.19993 -10.16312 -10.16163 -10.16099 -7.95661 -7.90484 -6.67987 -5.92039 -5.91674 -5.91042 -5.86921 -5.86167 -5.86124 -4.84194 -4.84171 -4.83995 -1.13605 -1.08835 -1.07366 -1.04452 -1.04145 -0.95659 -0.81870 -0.78846 -0.78128 -0.75994 -0.74423 -0.72143 -0.69205 -0.66791 -0.65494 -0.62346 -0.61478 -0.57086 -0.56875 -0.53471 -0.53065 -0.52262 -0.50865 -0.49373 -0.49124 -0.48003 -0.47806 -0.46680 -0.45202 -0.44495 -0.43539 -0.42902 -0.42417 -0.41883 -0.41489 -0.40726 -0.40022 -0.39490 -0.39207 -0.38970 -0.37785 -0.37215 -0.36685 -0.36489 -0.36361 -0.34988 -0.34299 -0.32219 -0.31893 -0.31201 -0.30824 -0.29483 -0.28505 -0.27547 -0.25602 -0.24881 -0.05146 -0.01910 -0.00493 0.00569 0.01167 0.01462 0.01648 0.02003 0.02491 0.02700 0.03296 0.03557 0.03744 0.04159 0.05000 0.05618 0.05715 0.06172 0.06321 0.06578 0.06893 0.07552 0.07881 0.08416 0.08466 0.08618 0.08826 0.09190 0.09415 0.09566 0.10208 0.10340 0.10446 0.10973 0.11274 0.11579 0.12040 0.12613 0.13011 0.13134 0.13376 0.13645 0.14000 0.14272 0.14501 0.15211 0.15733 0.15951 0.16401 0.16527 0.16893 0.17064 0.17356 0.17648 0.18013 0.18733 0.19043 0.19414 0.19612 0.19882 0.20043 0.20262 0.20520 0.20775 0.20966 0.21268 0.21694 0.22137 0.22418 0.22601 0.22977 0.23094 0.23636 0.24120 0.24300 0.24828 0.25148 0.25312 0.25663 0.25845 0.26486 0.26898 0.27154 0.27607 0.27791 0.28796 0.28942 0.29715 0.30140 0.30467 0.31497 0.31741 0.32071 0.32274 0.32626 0.33070 0.33400 0.33893 0.34158 0.34504 0.34731 0.34910 0.35653 0.35941 0.36291 0.36678 0.37377 0.37760 0.37769 0.38412 0.39519 0.39791 0.40351 0.41021 0.41512 0.41843 0.42279 0.42872 0.43718 0.43976 0.44475 0.45382 0.46505 0.46898 0.47763 0.48541 0.49712 0.49737 0.51807 0.52635 0.53067 0.53564 0.54235 0.55313 0.55824 0.56263 0.56895 0.57435 0.58263 0.58500 0.58790 0.60035 0.60800 0.61944 0.62452 0.63340 0.63687 0.64138 0.64834 0.65206 0.65749 0.65993 0.66422 0.66736 0.67986 0.68714 0.68724 0.69199 0.69512 0.70451 0.71116 0.71556 0.72127 0.72363 0.73187 0.73859 0.74289 0.74499 0.75429 0.76335 0.76907 0.77530 0.78115 0.78393 0.79376 0.80242 0.80671 0.81286 0.82124 0.83642 0.85124 0.86010 0.86931 0.87949 0.88649 0.89279 0.90965 0.91560 0.92792 0.93017 0.94195 0.95815 0.96368 0.97087 0.98100 0.98536 0.99472 0.99751 1.01540 1.02114 1.04310 1.04947 1.05461 1.06943 1.08802 1.09944 1.10800 1.11554 1.14016 1.14324 1.17247 1.18567 1.19099 1.20331 1.22114 1.22673 1.22900 1.24742 1.26077 1.26497 1.26580 1.27428 1.28590 1.29041 1.30040 1.30815 1.32130 1.33034 1.33886 1.34554 1.36808 1.37708 1.37910 1.38980 1.41051 1.45173 1.46742 1.47320 1.47785 1.49058 1.49879 1.50443 1.52138 1.52520 1.53167 1.54831 1.55050 1.55432 1.55759 1.56531 1.57066 1.58575 1.59439 1.59696 1.60410 1.61213 1.61586 1.61918 1.62581 1.62643 1.64892 1.65759 1.65861 1.66837 1.67425 1.67647 1.68559 1.68662 1.68959 1.70071 1.70457 1.70744 1.72214 1.73441 1.74180 1.74859 1.76472 1.76752 1.77155 1.78704 1.79357 1.79868 1.81561 1.82189 1.82499 1.83394 1.84225 1.85650 1.86672 1.86872 1.87915 1.89289 1.89569 1.90806 1.92243 1.93705 1.96119 1.97054 1.99559 2.00756 2.01485 2.03067 2.04283 2.04554 2.06374 2.06781 2.08550 2.08630 2.11043 2.11778 2.12253 2.13704 2.14250 2.16466 2.18390 2.19939 2.20645 2.23158 2.25486 2.27052 2.28689 2.30513 2.32154 2.32508 2.34495 2.36149 2.37452 2.45144 2.46953 2.47025 2.47660 2.48323 2.49228 2.49557 2.50264 2.51549 2.52197 2.53344 2.55326 2.57027 2.57495 2.58059 2.58895 2.59117 2.59614 2.60558 2.61183 2.61422 2.61795 2.63869 2.64987 2.65338 2.66610 2.68207 2.68457 2.70434 2.70907 2.71718 2.73186 2.73781 2.74401 2.78561 2.79528 2.81019 2.81610 2.83369 2.84524 2.85654 2.86444 2.86808 2.87394 2.89301 2.91238 2.91917 2.92184 2.93669 2.94644 2.95128 2.95779 2.99578 3.01063 3.01643 3.02230 3.06024 3.08978 3.09756 3.10560 3.14193 3.15811 3.20720 3.23928 3.27238 3.28657 3.30626 3.31097 3.32536 3.36014 3.36919 3.41972 3.44049 3.47166 3.58287 3.60838 3.68673 3.78401 3.79206 3.80738 3.81666 3.81884 3.82029 3.82413 3.82706 3.83133 3.83426 3.84290 3.84592 3.87740 3.94168 4.00031 4.00947 4.01573 4.08842 4.12743 4.16143 4.23798 4.24189 4.27158 4.84343 4.93188 5.06473 5.08322 5.12014 5.16215 5.16905 5.18253 5.22685 5.24360 5.25323 5.42742 5.45222 5.54679 5.68623 5.83215 5.89684 7.18391 7.94539 7.98625 13.93709 13.99719 14.06203 17.34979 17.35627 17.37525 17.44378 17.49246 17.52223 23.83064 23.84608 23.86792 23.87091 23.88693 23.89611 23.97529 23.98051 24.00118 24.01242 35.56492 49.91889 49.93062 49.93468 50.02542 50.03387 163.31793 189.13865 189.18263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.125246 -0.217334 -0.258908 0.049854 0.098569 -0.011720 -0.322996 -0.308617 0.111236 -0.499160 0.004666 -0.152486 -0.128013 -0.286564 -0.284616 -0.598911 -0.597323 -0.026938 -0.559989 0.272373 0.269048 0.216813 0.221737 0.207547 0.214317 0.187468 0.196542 0.200302 0.172824 0.162832 0.170275 0.167383 0.171240 0.160857 0.187613 0.187706 0.170351 0.162224 0.164554 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O N C C C C C C C C C C 0.125246 -0.217334 -0.258908 0.049854 0.098569 -0.011720 -0.322996 -0.308617 0.111236 0.042261 0.004666 0.286064 0.293850 0.297747 -0.284616 -0.092980 -0.097844 0.348381 -0.062859 0.00000 -2.53650926e+00 1.13750609e-01 7.08971934e-01 2.81521502e+02 -3.29112367e+00 2.86709341e+02 3.73877158e-01 9.66041734e+00 2.65446713e+02 -8.2533 -0.0009 0.0005 0.0010 9.3756 12.3638 26.1137 34.0943 42.7987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4744 34.0649 42.7875 51.1379 65.3214 69.1342 82.4458 86.2360 92.0358 104.1116 119.1351 131.2446 136.5838 157.8981 167.4160 175.9441 196.6185 218.0786 234.9549 256.4182 260.8392 276.0690 280.7255 291.6181 316.1976 347.3800 353.4051 357.7534 394.6507 412.6585 430.3136 443.8116 446.0450 474.2062 557.3373 606.5780 622.9188 692.0265 752.2929 772.0824 782.2165 791.9240 823.1483 830.3829 835.2460 841.3385 882.9634 908.5305 930.9746 960.8402 989.1911 1005.5553 1033.3215 1040.2868 1078.7487 1111.7177 1120.1268 1132.1064 1143.9901 1173.1983 1173.7735 1178.8553 1183.1925 1198.4325 1261.9254 1302.6175 1306.9513 1319.0940 1321.1849 1348.3144 1395.8158 1399.4678 1400.5417 1418.7079 1425.8287 1427.2463 1452.7883 1467.2298 1467.4334 1470.5110 1470.9899 1483.1423 1485.1496 1487.2451 1488.4420 1500.8568 1507.5737 1509.0686 1514.2582 1687.8969 1729.1314 3032.7651 3033.7889 3035.8919 3052.4449 3063.2570 3066.5841 3074.1328 3097.9072 3098.8957 3099.1885 3101.4445 3104.4776 3105.0728 3105.5878 3122.6820 3127.5349 3131.0441 3145.3097 3187.4197 3221.1418 4.4596 3.4162 3.1295 3.4461 3.5885 7.4174 4.1123 5.1492 3.8858 3.6494 4.5924 3.9392 2.3597 1.9840 3.7614 2.2546 1.4890 4.5334 2.9884 1.5599 2.1010 2.7697 1.4019 2.3195 3.2583 5.2370 5.1337 5.5498 3.2571 3.6740 4.7294 5.5299 5.8651 8.1042 4.3409 5.8657 13.9090 5.8702 4.2941 6.7868 6.2887 4.0790 1.1870 1.1467 1.2001 4.1590 2.9253 2.0618 6.4577 2.8510 2.6986 2.4908 3.1761 4.7412 1.9119 2.0328 2.0526 2.1530 1.3679 1.5415 1.5631 1.6380 3.2325 1.6075 1.4064 1.8168 1.4536 1.0956 1.0909 2.8746 1.2072 1.2162 1.2674 1.2867 1.2874 1.3712 1.2115 1.1298 1.0464 1.0369 1.0442 1.0560 1.0573 1.0558 1.0570 1.0487 1.0841 1.0838 1.0876 10.6347 11.3926 1.0356 1.0352 1.0356 1.0587 1.0630 1.0612 1.0344 1.1055 1.1034 1.0697 1.1017 1.1019 1.1010 1.1007 1.1065 1.1073 1.1064 1.1063 1.1027 1.0960 0.0017 0.0023 0.0034 0.0053 0.0090 0.0209 0.0165 0.0226 0.0194 0.0233 0.0384 0.0400 0.0259 0.0291 0.0621 0.0411 0.0339 0.1270 0.0972 0.0604 0.0842 0.1244 0.0651 0.1162 0.1919 0.3723 0.3778 0.4185 0.2989 0.3686 0.5160 0.6417 0.6875 1.0737 0.7945 1.2716 3.1799 1.6563 1.4319 2.3836 2.2671 1.5072 0.4739 0.4659 0.4933 1.7345 1.3437 1.0027 3.2976 1.5508 1.5558 1.4839 1.9981 3.0230 1.3109 1.4802 1.5174 1.6258 1.0547 1.2501 1.2688 1.3412 2.6662 1.3603 1.3195 1.8163 1.4629 1.1232 1.1219 3.0791 1.3858 1.4034 1.4648 1.5258 1.5421 1.6456 1.5065 1.4330 1.3276 1.3211 1.3312 1.3686 1.3739 1.3759 1.3798 1.3919 1.4516 1.4542 1.4694 17.8512 20.0691 5.6118 5.6134 5.6237 5.8119 5.8771 5.8795 5.7597 6.2508 6.2428 6.0538 6.2436 6.2569 6.2543 6.2547 6.3573 6.3815 6.3903 6.4484 6.6009 6.7004 0.9080 0.2541 4.9893 1.7204 4.4884 2.1153 0.0839 5.1155 3.3363 0.4093 2.3127 0.3159 9.2901 7.8322 1.2283 10.0650 2.1021 0.9955 10.0415 1.8840 6.2647 16.0508 2.9999 2.7502 2.3046 3.1794 29.5323 11.2817 25.5062 5.1696 50.2987 1.5023 2.0657 48.6039 28.8074 41.4038 296.3254 20.5896 52.7212 98.6061 65.7762 201.1171 12.1630 4.5629 11.8591 11.3407 32.0368 17.4386 784.5095 97.2255 30.8139 271.7183 182.2753 48.0830 243.3601 5.2180 10.0015 58.5214 19.9886 13.7443 36.4750 12.2688 776.3840 23.2249 32.7724 231.9326 137.5406 15.4534 2.2339 506.3534 2.6498 5.4865 45.5185 28.6585 15.5699 25.3728 25.6164 55.4904 13.2700 8.4642 13.6353 1.4896 32.0165 4.8384 33.6516 60.0622 21.3793 15.8215 15.1343 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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) 0 1-A -1962.2040281 3.216E-9 5.802E-6 0.3115212 0.3352668 -1961.8687613 -1961.8678171 -1961.9472763 -1.8215197,-5.1356559,6.9571757,-6.7308738,-4.9414905,-4.151774 C01 [X(C10H20N1O5P1S2)] 2.5053687 -0.798637 -0.1864575 -0.1676924 -0.0678766 -0.0393504 -0.0672086 -0.726916 0.0029751 -0.0090796 -0.0359783 -0.3457635 -1.0880754 -0.4643303 -0.2333732 -0.5420437 -0.9910582 -0.2443673 -0.2217144 -0.2108698 -0.6682049 2.8587409 0.3270329 0.1452246 0.7196459 2.8079963 0.2395608 0.2044156 0.1893597 2.6163076 -1.6162716 0.2149016 0.7497665 -0.0434305 -0.8423623 -0.1811806 0.6602078 -0.301776 -1.8276189 -0.964674 0.0228484 -0.0258371 -0.0892247 -0.9066055 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9899,1.6601,-.3464;-3.0706,-1.4237,-1.0369;-1.5359,-.4165,-.3748;-.1303,-.5729,-1.1354;-.977,-.8006,1.084;2.7642,-.3634,.0686;-.1086,2.3556,2.2147;2.2574,1.5269,-1.0419;1.4579,1.1368,1.1084;-.3083,2.4218,-.1496;.3636,1.9966,1.1467;-.0115,-.4955,-2.5959;-1.8241,-.6987,2.2773;1.8527,.4492,2.3545;2.1632,.8146,-.0622;.3629,-1.8563,-3.1366;-1.2771,-1.6522,3.3126;3.5865,-.8076,-1.0538;4.0606,-2.203,-.725;-.5132,3.491,-.0766;.2652,2.2279,-1.0446;.7644,.2485,-2.7749;-.95,-.1357,-3.0236;-2.8519,-.9545,2.0087;-1.787,.3389,2.6145;2.9304,.5289,2.49;1.5656,-.5999,2.3032;1.3482,.9306,3.1855;-.4359,-2.58,-2.9596;1.2786,-2.2219,-2.6658;.5333,-1.7822,-4.215;-1.3018,-2.6807,2.9443;-1.8944,-1.591,4.2138;-.2506,-1.3954,3.5821;4.4137,-.1037,-1.1683;2.9746,-.7828,-1.956;4.6754,-2.5768,-1.5484;4.6642,-2.2083,.1861;3.2136,-2.8804,-.5907; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Mecarbam CONF1085 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 581 A 562 A 562 886 581 87 87 2208.9477079861 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530385150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.339853 0.000000 2.125874 1.951404 0.000000 3.011102 3.062490 1.605842 0.000000 3.021114 3.044540 1.608674 2.386285 0.000000 5.183414 6.032428 4.323178 3.141872 3.901043 0.000000 3.253058 5.799110 4.053106 4.449718 3.463345 4.500199 0.000000 4.305881 6.090400 4.314021 3.180977 4.516350 2.250158 4.109742 0.000000 3.778591 5.627205 3.684500 3.237287 3.111712 2.244557 2.272335 2.327033 0.000000 1.856589 4.817272 3.100691 3.157808 3.514722 4.152704 2.373669 2.859972 2.520598 0.000000 2.807361 5.315988 3.427245 3.471868 3.102500 3.534773 1.221730 2.932011 1.392243 1.520689 0.000000 3.690642 3.556720 2.695089 1.467362 3.816637 3.849834 5.592888 3.413596 4.306436 3.818792 4.511968 0.000000 3.532053 3.614309 2.682619 3.812069 1.467057 5.103270 3.503700 5.712181 3.937903 4.233886 3.650906 5.203425 0.000000 4.850409 6.264779 4.436316 4.142012 3.344142 2.591607 2.738734 3.586145 1.476911 3.851166 2.463885 5.373453 3.852607 0.000000 4.247843 5.775185 3.911144 2.887413 3.712620 1.328873 3.566567 1.214903 1.404145 2.949434 2.469256 3.586841 4.864424 2.463800 0.000000 5.068115 4.047778 3.647721 2.427984 4.552202 4.274095 6.826357 4.407133 5.308251 5.260705 5.761157 1.511416 5.952620 6.138941 4.452728 0.000000 4.986777 4.710308 3.897551 4.718612 2.404632 5.340062 4.316642 6.446744 4.485189 5.433559 4.549376 6.152297 1.510058 3.889629 5.413894 6.657594 0.000000 6.138867 6.685503 5.181957 3.725065 5.039359 1.460586 5.860277 2.686336 3.603683 5.139613 4.805469 3.926926 6.354775 4.025184 2.374944 3.978582 6.590403 0.000000 7.188558 7.180371 5.885138 4.515458 5.533182 2.386368 6.841464 4.155028 4.614070 6.388057 5.899821 4.795596 6.775484 4.625210 3.625645 4.428167 6.715413 1.510022 0.000000 2.367571 5.622839 4.050112 4.216918 4.469895 5.061493 2.589030 3.530657 3.291222 1.091045 2.120953 4.742380 4.981266 4.556358 3.785072 6.222880 6.206674 6.019971 7.332253 0.000000 2.427991 4.945866 3.268868 2.829994 3.904543 3.768139 3.283123 2.111926 2.692305 1.080443 2.205580 3.146414 4.895418 4.151799 2.562246 4.589858 6.034791 4.499464 5.842969 1.771484 0.000000 3.933996 4.530330 3.390309 2.040344 4.361632 3.529745 5.486223 2.620454 4.043557 3.572989 4.312221 1.089710 5.755247 5.247429 3.104219 2.173051 6.696152 3.470109 4.590965 4.407574 2.676080 0.000000 3.387244 3.178547 2.727328 2.104301 4.161090 4.838171 5.861233 4.120438 4.948754 3.900284 4.864421 1.092273 5.401933 6.092641 4.400528 2.167254 6.523378 4.991038 5.887508 4.693346 3.313511 1.774343 0.000000 3.622920 3.089203 2.775268 4.175903 2.096240 5.971066 4.304110 6.447318 4.874273 4.746388 4.448767 5.429634 1.092702 4.921723 5.707019 6.133659 2.160400 7.131155 7.537554 5.438773 5.400565 6.116163 5.441632 0.000000 3.248639 4.252888 3.093497 4.199785 2.073033 5.261973 2.654065 5.580105 3.665313 3.763740 3.086679 5.567532 1.091670 3.650660 4.795385 6.520460 2.170719 6.606497 7.197836 4.335925 4.600927 5.963548 5.719614 1.781590 0.000000 5.790892 7.229350 5.389713 4.870912 4.360321 2.585976 3.556453 3.731404 2.108703 4.586932 3.247685 5.964146 4.915073 1.089142 2.680313 6.628739 4.810063 3.843901 4.367768 5.217327 4.741671 5.700013 6.774859 5.988966 4.722913 0.000000 4.976902 5.773085 4.101757 3.834157 2.826920 2.546728 3.397965 4.023834 2.110719 4.319565 3.086156 5.147740 3.391274 1.088908 2.820112 5.711032 3.194846 3.923835 4.238501 5.169203 4.571107 5.210454 5.909126 4.441516 3.495512 1.780979 0.000000 4.914197 6.549560 4.775825 4.808010 3.580521 3.659905 2.257279 4.364995 2.090204 4.011319 2.502550 6.107990 3.680069 1.084875 3.350460 6.979028 3.684948 5.099369 5.698205 4.545555 4.555159 6.027699 6.706060 4.751787 3.241233 1.774436 1.780008 0.000000 5.217453 3.460540 3.545650 2.729350 4.450716 4.931822 7.158247 5.272306 5.826569 5.738490 6.200407 2.158120 5.735132 6.530879 5.164598 1.092248 6.396016 4.790851 5.035190 6.721128 5.222472 3.078114 2.498614 5.758716 6.435536 7.120041 5.968484 7.298574 0.000000 5.579691 4.712336 4.053376 2.654542 4.600939 3.624610 6.833596 4.201020 5.055464 5.514886 5.759174 2.156363 6.031775 5.715582 4.096552 1.092633 6.526741 3.150388 3.392090 6.523164 4.843171 2.525706 3.073600 6.365432 6.621053 6.072747 5.234898 6.646933 1.775940 0.000000 5.760365 4.818414 4.570982 3.374392 5.596710 5.033712 7.672969 4.898017 6.141128 5.908398 6.561623 2.138646 6.991561 7.062396 5.161903 1.094309 7.743361 4.501573 4.979776 6.784327 5.118984 2.500130 2.516076 7.132942 7.518332 7.486262 6.704441 7.924058 1.775369 1.774452 0.000000 5.490439 4.534131 4.024648 4.739200 2.664814 5.492913 5.226931 6.801592 5.055673 6.049442 5.280375 6.093832 2.155461 4.482766 5.767421 6.358351 1.092740 6.587076 6.515226 6.916487 6.516220 6.749770 6.497471 2.501602 3.076098 5.331030 3.600406 4.485783 5.967941 6.192213 7.445223 0.000000 5.601240 5.383352 4.750028 5.723876 3.355925 6.355475 4.770880 7.387863 5.321854 6.136613 5.232270 7.149662 2.133288 4.654061 6.366756 7.693747 1.094054 7.642110 7.760726 6.792774 6.848202 7.700319 7.442399 2.486855 2.508739 5.544768 4.074866 4.234411 7.386644 7.602340 8.773529 1.774853 0.000000 5.272028 5.411856 4.274023 4.790232 2.668752 4.743269 3.994974 6.017537 3.930624 5.338559 4.220665 6.247825 2.159591 3.055034 4.898121 6.762397 1.091899 6.046546 6.147388 6.109971 5.899165 6.644135 6.761013 3.071989 2.510908 3.874816 2.359450 2.850155 6.650683 6.485283 7.845973 1.778773 1.771860 0.000000 6.692686 7.600895 6.010406 4.568250 5.883654 2.078038 6.159855 2.706359 3.931739 5.450916 5.115986 4.666231 7.150988 4.390242 2.670410 4.832677 7.406830 1.092181 2.174499 6.195774 4.760415 4.002837 5.675525 7.975329 7.276969 3.997938 4.517609 5.424285 5.732247 4.069155 5.211194 7.498129 8.424433 6.781617 0.000000 5.762315 6.148110 4.793615 3.218327 4.985620 2.078262 6.062217 2.585441 3.921171 4.930464 4.916161 3.067332 6.399683 4.621341 2.606981 3.060566 6.825768 1.090409 2.170698 5.827660 4.151576 2.572745 4.118280 7.049555 6.694839 4.635712 4.489916 5.658309 3.983468 2.334769 3.472923 6.775210 7.901073 6.438024 1.775591 0.000000 7.988915 7.848021 6.680175 5.223157 6.483341 3.341684 7.834361 4.789999 5.585864 7.195858 6.838975 5.234160 7.772256 5.688349 4.474556 4.651803 7.740601 2.135575 1.093482 8.118284 6.541368 4.978254 6.307154 8.482078 8.221618 5.385137 5.330460 6.766323 5.302491 3.593425 4.989862 7.478191 8.794196 7.210000 2.515859 2.505542 0.000000 7.715253 7.870045 6.478135 5.235299 5.883060 2.650974 6.908290 4.610058 4.724455 6.802675 6.090916 5.704000 6.982158 4.434953 3.931217 5.446596 6.736687 2.158949 1.092967 7.704342 6.367572 5.478347 6.790926 7.834906 7.348740 3.975729 4.082901 5.463105 6.003657 4.426714 6.051041 6.589726 7.721324 6.029013 2.515305 3.078289 1.773285 0.000000 6.910294 6.466181 5.354897 4.099169 4.968960 2.640439 6.806122 4.532367 4.701806 6.380587 5.909827 4.484443 6.193862 4.648897 3.877581 3.956893 6.075377 2.156446 1.092854 7.399198 5.915577 4.534287 5.548684 6.874302 6.756004 4.603726 4.036173 5.680089 4.361242 2.912740 4.639567 5.738048 7.130020 5.623005 3.079648 2.514274 1.773818 1.777453 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3412105 0.2615375 0.2176973 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= 562 RedAO= T EigKep= 8.51D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 572 571 571 572 572 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20402810928 -1962.20402811 1 1.957228119815e+03 -9.051541122911e+03 2.923213758057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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. PT275.300S 2024-09-20T13:29:09.000 -88.87039 -88.81696 -77.19777 -19.18081 -19.16637 -19.16383 -19.12500 -19.12220 -14.37900 -10.34832 -10.30946 -10.23425 -10.23128 -10.23074 -10.21944 -10.19993 -10.16312 -10.16163 -10.16099 -7.95660 -7.90484 -6.67987 -5.92039 -5.91674 -5.91042 -5.86921 -5.86167 -5.86124 -4.84194 -4.84171 -4.83995 -1.13605 -1.08835 -1.07366 -1.04452 -1.04145 -0.95659 -0.81870 -0.78846 -0.78128 -0.75994 -0.74423 -0.72143 -0.69205 -0.66791 -0.65494 -0.62346 -0.61478 -0.57086 -0.56875 -0.53471 -0.53065 -0.52262 -0.50865 -0.49373 -0.49124 -0.48003 -0.47806 -0.46680 -0.45202 -0.44495 -0.43539 -0.42902 -0.42417 -0.41883 -0.41489 -0.40726 -0.40022 -0.39490 -0.39207 -0.38970 -0.37785 -0.37215 -0.36685 -0.36489 -0.36361 -0.34988 -0.34299 -0.32219 -0.31893 -0.31201 -0.30824 -0.29483 -0.28505 -0.27547 -0.25602 -0.24881 -0.05146 -0.01910 -0.00493 0.00569 0.01167 0.01462 0.01648 0.02003 0.02491 0.02700 0.03296 0.03557 0.03744 0.04159 0.05000 0.05618 0.05715 0.06172 0.06321 0.06578 0.06893 0.07552 0.07881 0.08416 0.08466 0.08618 0.08826 0.09190 0.09415 0.09566 0.10208 0.10340 0.10446 0.10973 0.11274 0.11579 0.12040 0.12613 0.13011 0.13134 0.13376 0.13645 0.14000 0.14272 0.14501 0.15211 0.15733 0.15951 0.16401 0.16527 0.16893 0.17064 0.17356 0.17648 0.18013 0.18733 0.19043 0.19414 0.19612 0.19882 0.20043 0.20262 0.20520 0.20775 0.20966 0.21268 0.21694 0.22137 0.22418 0.22601 0.22977 0.23094 0.23636 0.24120 0.24300 0.24828 0.25148 0.25312 0.25663 0.25845 0.26486 0.26898 0.27154 0.27607 0.27791 0.28796 0.28942 0.29715 0.30140 0.30467 0.31497 0.31741 0.32071 0.32274 0.32626 0.33070 0.33400 0.33893 0.34158 0.34504 0.34731 0.34910 0.35653 0.35941 0.36291 0.36678 0.37377 0.37760 0.37769 0.38412 0.39519 0.39791 0.40351 0.41021 0.41512 0.41843 0.42279 0.42872 0.43718 0.43976 0.44475 0.45382 0.46505 0.46898 0.47763 0.48541 0.49712 0.49737 0.51807 0.52635 0.53067 0.53564 0.54235 0.55313 0.55824 0.56263 0.56895 0.57435 0.58263 0.58500 0.58790 0.60035 0.60800 0.61944 0.62452 0.63340 0.63687 0.64138 0.64834 0.65206 0.65749 0.65993 0.66422 0.66736 0.67986 0.68714 0.68724 0.69199 0.69512 0.70451 0.71116 0.71556 0.72127 0.72363 0.73187 0.73859 0.74289 0.74499 0.75429 0.76335 0.76907 0.77530 0.78115 0.78393 0.79376 0.80242 0.80671 0.81286 0.82124 0.83642 0.85124 0.86010 0.86931 0.87949 0.88649 0.89279 0.90965 0.91560 0.92792 0.93017 0.94195 0.95815 0.96368 0.97087 0.98100 0.98536 0.99473 0.99751 1.01540 1.02114 1.04310 1.04947 1.05461 1.06943 1.08802 1.09944 1.10800 1.11554 1.14016 1.14324 1.17247 1.18567 1.19099 1.20331 1.22114 1.22673 1.22900 1.24742 1.26077 1.26497 1.26580 1.27428 1.28590 1.29041 1.30040 1.30815 1.32130 1.33034 1.33886 1.34554 1.36808 1.37708 1.37910 1.38980 1.41051 1.45173 1.46742 1.47320 1.47785 1.49058 1.49879 1.50443 1.52138 1.52520 1.53167 1.54831 1.55050 1.55432 1.55759 1.56531 1.57066 1.58575 1.59439 1.59696 1.60410 1.61213 1.61586 1.61918 1.62581 1.62643 1.64892 1.65759 1.65861 1.66837 1.67425 1.67647 1.68559 1.68662 1.68959 1.70071 1.70457 1.70744 1.72214 1.73441 1.74180 1.74859 1.76472 1.76752 1.77155 1.78704 1.79357 1.79868 1.81561 1.82189 1.82499 1.83394 1.84225 1.85650 1.86672 1.86872 1.87915 1.89289 1.89569 1.90806 1.92243 1.93705 1.96119 1.97054 1.99559 2.00756 2.01485 2.03067 2.04283 2.04554 2.06374 2.06781 2.08550 2.08630 2.11043 2.11778 2.12253 2.13704 2.14250 2.16466 2.18390 2.19939 2.20645 2.23158 2.25486 2.27052 2.28689 2.30513 2.32154 2.32508 2.34495 2.36149 2.37452 2.45144 2.46953 2.47025 2.47660 2.48323 2.49228 2.49557 2.50264 2.51549 2.52197 2.53344 2.55326 2.57027 2.57495 2.58059 2.58895 2.59117 2.59614 2.60558 2.61183 2.61422 2.61795 2.63869 2.64987 2.65338 2.66610 2.68207 2.68457 2.70434 2.70907 2.71718 2.73186 2.73781 2.74401 2.78561 2.79528 2.81019 2.81610 2.83369 2.84524 2.85654 2.86444 2.86808 2.87394 2.89301 2.91238 2.91917 2.92184 2.93669 2.94644 2.95128 2.95779 2.99578 3.01063 3.01643 3.02230 3.06024 3.08978 3.09756 3.10560 3.14193 3.15811 3.20720 3.23928 3.27238 3.28657 3.30626 3.31097 3.32536 3.36014 3.36919 3.41972 3.44049 3.47166 3.58287 3.60838 3.68673 3.78401 3.79206 3.80738 3.81666 3.81884 3.82029 3.82413 3.82706 3.83133 3.83426 3.84290 3.84592 3.87740 3.94168 4.00031 4.00947 4.01573 4.08842 4.12743 4.16143 4.23798 4.24189 4.27158 4.84343 4.93188 5.06473 5.08322 5.12014 5.16215 5.16905 5.18253 5.22685 5.24360 5.25323 5.42742 5.45222 5.54679 5.68623 5.83215 5.89684 7.18391 7.94539 7.98625 13.93709 13.99719 14.06203 17.34979 17.35627 17.37525 17.44378 17.49246 17.52223 23.83064 23.84608 23.86792 23.87091 23.88693 23.89611 23.97529 23.98051 24.00118 24.01242 35.56492 49.91889 49.93062 49.93468 50.02542 50.03387 163.31793 189.13865 189.18263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.125246 -0.217334 -0.258908 0.049854 0.098568 -0.011720 -0.322997 -0.308616 0.111237 -0.499160 0.004668 -0.152486 -0.128013 -0.286564 -0.284616 -0.598911 -0.597323 -0.026938 -0.559989 0.272373 0.269048 0.216812 0.221737 0.207547 0.214317 0.187468 0.196542 0.200302 0.172824 0.162832 0.170275 0.167383 0.171240 0.160857 0.187613 0.187706 0.170351 0.162224 0.164554 -0.00000 -6.4472 0.2891 1.8020 6.7005 -135.5605 -139.9339 -134.1640 -10.6126 -2.5749 -9.9822 0.9923 -3.3812 2.3888 -10.6126 -2.5749 -9.9822 -112.6597 30.1079 -0.6179 -56.4267 -21.1351 36.7690 9.1767 -19.4073 10.7236 -11.7681 -3593.0835 -2731.3885 -1586.8870 -151.9990 -27.4988 -18.1553 -109.6003 -11.7219 8.1558 -1071.5516 -925.9393 -690.3240 -28.1909 21.5724 -40.5899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-20T00:00:00.000 0 Wavefunction MecarbamCONF1085 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2040281 RMSD=5.357e-09 Dipole=2.5053707,-0.7986367,-0.1864614 Quadrupole=-1.8215129,-5.1356549,6.9571678,-6.7308657,-4.941493,-4.151792 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.9898980626 1.6600898317 -0.3463938614 0 -3.0705630207 -1.4237457438 -1.0368581782 0 -1.5359039855 -0.4165478516 -0.3747771087 0 -0.1303029329 -0.5728635105 -1.1354207143 0 -0.9769717507 -0.8006445807 1.0839539304 0 2.7641508025 -0.3634192874 0.0685865122 0 -0.1085971424 2.3556262906 2.2147239258 0 2.2573571004 1.5268845744 -1.0418732841 0 1.4579097554 1.1367521659 1.108420728 0 -0.3082528181 2.42184128 -0.1496063553 0 0.3635767583 1.9965864356 1.1466572842 0 -0.0114961295 -0.4954652364 -2.5959153145 0 -1.8241311963 -0.6987037413 2.2773460502 0 1.85268467 0.4491879613 2.3544841147 0 2.1632367865 0.8145884295 -0.0621973925 0 0.3628852242 -1.8563100944 -3.1365792499 0 -1.2770625989 -1.6521984976 3.3126432241 0 3.5864641338 -0.8075817214 -1.0538353949 0 4.0605806868 -2.2030304189 -0.7250449784 0 -0.5132437995 3.4909684688 -0.0766369516 0 0.2651673205 2.2278881378 -1.0445522282 0 0.7643649108 0.2484862433 -2.7749198945 0 -0.9499581342 -0.135653341 -3.0235667197 0 -2.8519279148 -0.9545158585 2.0086628446 0 -1.7870328011 0.3389272077 2.6145234891 0 2.9304156079 0.5288900111 2.4900347107 0 1.5656057899 -0.59994212 2.303172067 0 1.3481628309 0.9306060069 3.1855369857 0 -0.4358583283 -2.5799684706 -2.9595686753 0 1.278630294 -2.2219027196 -2.6658360964 0 0.5333488714 -1.7821542523 -4.2149833507 0 -1.3018389026 -2.6807051092 2.9443490333 0 -1.8944389505 -1.5909962815 4.213783537 0 -0.2505907791 -1.3953514498 3.5821390925 0 4.4136697352 -0.1036715121 -1.168288964 0 2.9745603665 -0.7827579138 -1.9560264327 0 4.67541177 -2.576834105 -1.5484265474 0 4.6641885117 -2.2083330471 0.1861113426 0 3.2135826359 -2.8804263857 -0.5906587804 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9899,1.6601,-.3464;-3.0706,-1.4237,-1.0369;-1.5359,-.4165,-.3748;-.1303,-.5729,-1.1354;-.977,-.8006,1.084;2.7642,-.3634,.0686;-.1086,2.3556,2.2147;2.2574,1.5269,-1.0419;1.4579,1.1368,1.1084;-.3083,2.4218,-.1496;.3636,1.9966,1.1467;-.0115,-.4955,-2.5959;-1.8241,-.6987,2.2773;1.8527,.4492,2.3545;2.1632,.8146,-.0622;.3629,-1.8563,-3.1366;-1.2771,-1.6522,3.3126;3.5865,-.8076,-1.0538;4.0606,-2.203,-.725;-.5132,3.491,-.0766;.2652,2.2279,-1.0446;.7644,.2485,-2.7749;-.95,-.1357,-3.0236;-2.8519,-.9545,2.0087;-1.787,.3389,2.6145;2.9304,.5289,2.49;1.5656,-.5999,2.3032;1.3482,.9306,3.1855;-.4359,-2.58,-2.9596;1.2786,-2.2219,-2.6658;.5333,-1.7822,-4.215;-1.3018,-2.6807,2.9443;-1.8944,-1.591,4.2138;-.2506,-1.3954,3.5821;4.4137,-.1037,-1.1683;2.9746,-.7828,-1.956;4.6754,-2.5768,-1.5484;4.6642,-2.2083,.1861;3.2136,-2.8804,-.5907; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Mecarbam CONF1085 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 581 A 562 A 562 886 581 87 87 2208.9477079861 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530385150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.339853 0.000000 2.125874 1.951404 0.000000 3.011102 3.062490 1.605842 0.000000 3.021114 3.044540 1.608674 2.386285 0.000000 5.183414 6.032428 4.323178 3.141872 3.901043 0.000000 3.253058 5.799110 4.053106 4.449718 3.463345 4.500199 0.000000 4.305881 6.090400 4.314021 3.180977 4.516350 2.250158 4.109742 0.000000 3.778591 5.627205 3.684500 3.237287 3.111712 2.244557 2.272335 2.327033 0.000000 1.856589 4.817272 3.100691 3.157808 3.514722 4.152704 2.373669 2.859972 2.520598 0.000000 2.807361 5.315988 3.427245 3.471868 3.102500 3.534773 1.221730 2.932011 1.392243 1.520689 0.000000 3.690642 3.556720 2.695089 1.467362 3.816637 3.849834 5.592888 3.413596 4.306436 3.818792 4.511968 0.000000 3.532053 3.614309 2.682619 3.812069 1.467057 5.103270 3.503700 5.712181 3.937903 4.233886 3.650906 5.203425 0.000000 4.850409 6.264779 4.436316 4.142012 3.344142 2.591607 2.738734 3.586145 1.476911 3.851166 2.463885 5.373453 3.852607 0.000000 4.247843 5.775185 3.911144 2.887413 3.712620 1.328873 3.566567 1.214903 1.404145 2.949434 2.469256 3.586841 4.864424 2.463800 0.000000 5.068115 4.047778 3.647721 2.427984 4.552202 4.274095 6.826357 4.407133 5.308251 5.260705 5.761157 1.511416 5.952620 6.138941 4.452728 0.000000 4.986777 4.710308 3.897551 4.718612 2.404632 5.340062 4.316642 6.446744 4.485189 5.433559 4.549376 6.152297 1.510058 3.889629 5.413894 6.657594 0.000000 6.138867 6.685503 5.181957 3.725065 5.039359 1.460586 5.860277 2.686336 3.603683 5.139613 4.805469 3.926926 6.354775 4.025184 2.374944 3.978582 6.590403 0.000000 7.188558 7.180371 5.885138 4.515458 5.533182 2.386368 6.841464 4.155028 4.614070 6.388057 5.899821 4.795596 6.775484 4.625210 3.625645 4.428167 6.715413 1.510022 0.000000 2.367571 5.622839 4.050112 4.216918 4.469895 5.061493 2.589030 3.530657 3.291222 1.091045 2.120953 4.742380 4.981266 4.556358 3.785072 6.222880 6.206674 6.019971 7.332253 0.000000 2.427991 4.945866 3.268868 2.829994 3.904543 3.768139 3.283123 2.111926 2.692305 1.080443 2.205580 3.146414 4.895418 4.151799 2.562246 4.589858 6.034791 4.499464 5.842969 1.771484 0.000000 3.933996 4.530330 3.390309 2.040344 4.361632 3.529745 5.486223 2.620454 4.043557 3.572989 4.312221 1.089710 5.755247 5.247429 3.104219 2.173051 6.696152 3.470109 4.590965 4.407574 2.676080 0.000000 3.387244 3.178547 2.727328 2.104301 4.161090 4.838171 5.861233 4.120438 4.948754 3.900284 4.864421 1.092273 5.401933 6.092641 4.400528 2.167254 6.523378 4.991038 5.887508 4.693346 3.313511 1.774343 0.000000 3.622920 3.089203 2.775268 4.175903 2.096240 5.971066 4.304110 6.447318 4.874273 4.746388 4.448767 5.429634 1.092702 4.921723 5.707019 6.133659 2.160400 7.131155 7.537554 5.438773 5.400565 6.116163 5.441632 0.000000 3.248639 4.252888 3.093497 4.199785 2.073033 5.261973 2.654065 5.580105 3.665313 3.763740 3.086679 5.567532 1.091670 3.650660 4.795385 6.520460 2.170719 6.606497 7.197836 4.335925 4.600927 5.963548 5.719614 1.781590 0.000000 5.790892 7.229350 5.389713 4.870912 4.360321 2.585976 3.556453 3.731404 2.108703 4.586932 3.247685 5.964146 4.915073 1.089142 2.680313 6.628739 4.810063 3.843901 4.367768 5.217327 4.741671 5.700013 6.774859 5.988966 4.722913 0.000000 4.976902 5.773085 4.101757 3.834157 2.826920 2.546728 3.397965 4.023834 2.110719 4.319565 3.086156 5.147740 3.391274 1.088908 2.820112 5.711032 3.194846 3.923835 4.238501 5.169203 4.571107 5.210454 5.909126 4.441516 3.495512 1.780979 0.000000 4.914197 6.549560 4.775825 4.808010 3.580521 3.659905 2.257279 4.364995 2.090204 4.011319 2.502550 6.107990 3.680069 1.084875 3.350460 6.979028 3.684948 5.099369 5.698205 4.545555 4.555159 6.027699 6.706060 4.751787 3.241233 1.774436 1.780008 0.000000 5.217453 3.460540 3.545650 2.729350 4.450716 4.931822 7.158247 5.272306 5.826569 5.738490 6.200407 2.158120 5.735132 6.530879 5.164598 1.092248 6.396016 4.790851 5.035190 6.721128 5.222472 3.078114 2.498614 5.758716 6.435536 7.120041 5.968484 7.298574 0.000000 5.579691 4.712336 4.053376 2.654542 4.600939 3.624610 6.833596 4.201020 5.055464 5.514886 5.759174 2.156363 6.031775 5.715582 4.096552 1.092633 6.526741 3.150388 3.392090 6.523164 4.843171 2.525706 3.073600 6.365432 6.621053 6.072747 5.234898 6.646933 1.775940 0.000000 5.760365 4.818414 4.570982 3.374392 5.596710 5.033712 7.672969 4.898017 6.141128 5.908398 6.561623 2.138646 6.991561 7.062396 5.161903 1.094309 7.743361 4.501573 4.979776 6.784327 5.118984 2.500130 2.516076 7.132942 7.518332 7.486262 6.704441 7.924058 1.775369 1.774452 0.000000 5.490439 4.534131 4.024648 4.739200 2.664814 5.492913 5.226931 6.801592 5.055673 6.049442 5.280375 6.093832 2.155461 4.482766 5.767421 6.358351 1.092740 6.587076 6.515226 6.916487 6.516220 6.749770 6.497471 2.501602 3.076098 5.331030 3.600406 4.485783 5.967941 6.192213 7.445223 0.000000 5.601240 5.383352 4.750028 5.723876 3.355925 6.355475 4.770880 7.387863 5.321854 6.136613 5.232270 7.149662 2.133288 4.654061 6.366756 7.693747 1.094054 7.642110 7.760726 6.792774 6.848202 7.700319 7.442399 2.486855 2.508739 5.544768 4.074866 4.234411 7.386644 7.602340 8.773529 1.774853 0.000000 5.272028 5.411856 4.274023 4.790232 2.668752 4.743269 3.994974 6.017537 3.930624 5.338559 4.220665 6.247825 2.159591 3.055034 4.898121 6.762397 1.091899 6.046546 6.147388 6.109971 5.899165 6.644135 6.761013 3.071989 2.510908 3.874816 2.359450 2.850155 6.650683 6.485283 7.845973 1.778773 1.771860 0.000000 6.692686 7.600895 6.010406 4.568250 5.883654 2.078038 6.159855 2.706359 3.931739 5.450916 5.115986 4.666231 7.150988 4.390242 2.670410 4.832677 7.406830 1.092181 2.174499 6.195774 4.760415 4.002837 5.675525 7.975329 7.276969 3.997938 4.517609 5.424285 5.732247 4.069155 5.211194 7.498129 8.424433 6.781617 0.000000 5.762315 6.148110 4.793615 3.218327 4.985620 2.078262 6.062217 2.585441 3.921171 4.930464 4.916161 3.067332 6.399683 4.621341 2.606981 3.060566 6.825768 1.090409 2.170698 5.827660 4.151576 2.572745 4.118280 7.049555 6.694839 4.635712 4.489916 5.658309 3.983468 2.334769 3.472923 6.775210 7.901073 6.438024 1.775591 0.000000 7.988915 7.848021 6.680175 5.223157 6.483341 3.341684 7.834361 4.789999 5.585864 7.195858 6.838975 5.234160 7.772256 5.688349 4.474556 4.651803 7.740601 2.135575 1.093482 8.118284 6.541368 4.978254 6.307154 8.482078 8.221618 5.385137 5.330460 6.766323 5.302491 3.593425 4.989862 7.478191 8.794196 7.210000 2.515859 2.505542 0.000000 7.715253 7.870045 6.478135 5.235299 5.883060 2.650974 6.908290 4.610058 4.724455 6.802675 6.090916 5.704000 6.982158 4.434953 3.931217 5.446596 6.736687 2.158949 1.092967 7.704342 6.367572 5.478347 6.790926 7.834906 7.348740 3.975729 4.082901 5.463105 6.003657 4.426714 6.051041 6.589726 7.721324 6.029013 2.515305 3.078289 1.773285 0.000000 6.910294 6.466181 5.354897 4.099169 4.968960 2.640439 6.806122 4.532367 4.701806 6.380587 5.909827 4.484443 6.193862 4.648897 3.877581 3.956893 6.075377 2.156446 1.092854 7.399198 5.915577 4.534287 5.548684 6.874302 6.756004 4.603726 4.036173 5.680089 4.361242 2.912740 4.639567 5.738048 7.130020 5.623005 3.079648 2.514274 1.773818 1.777453 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0334,-.1894,-1.7189;2.8188,2.1263,.5561;1.4769,.7907,.0836;-.0463,1.2655,-.0988;1.1633,-.354,1.1695;-2.6708,-.3722,.4501;.6674,-3.0419,-.9575;-2.2712,-.2838,-1.7626;-1.1284,-1.772,-.3862;.453,-1.0338,-2.2049;-.0021,-2.0401,-1.1596;-.4149,2.4449,-.8901;2.2104,-1.2675,1.64;-1.3332,-2.5559,.8486;-2.0432,-.7429,-.6611;-.9467,3.5164,.0337;1.8054,-1.7668,3.0064;-3.6984,.6562,.31;-4.1777,.9898,1.7026;.7215,-1.5929,-3.1025;-.2773,-.2791,-2.4588;-1.1715,2.0883,-1.5887;.4511,2.7941,-1.4567;3.1609,-.7302,1.6814;2.2855,-2.0779,.9124;-2.3651,-2.9012,.8953;-1.1131,-1.9381,1.7179;-.6672,-3.4119,.825;-.167,3.8686,.7127;-1.7832,3.1376,.6258;-1.2994,4.3642,-.5617;1.7132,-.9367,3.711;2.5734,-2.4527,3.3762;.8564,-2.3051,2.9644;-4.4961,.2558,-.3194;-3.2535,1.5174,-.1893;-4.9454,1.7662,1.6419;-4.6119,.1127,2.1892;-3.3557,1.3636,2.3182; 0.3412105 0.2615375 0.2176973 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= 562 RedAO= T EigKep= 8.51D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 572 571 571 572 572 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20402810928 -1962.20402811 1 1.957228119815e+03 -9.051541122911e+03 2.923213758057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5668 271.49 0.0052 0.000 85 88 -0.20401 86 88 -0.14581 87 88 0.64447 -1962.03620048 2 Singlet-A 4.9216 251.92 0.0178 0.000 83 88 -0.19966 85 88 0.21438 86 88 0.59207 87 88 0.23046 3 Singlet-A 5.0162 247.17 0.0137 0.000 82 88 -0.10922 83 88 0.46956 85 88 -0.35536 86 88 0.34279 87 88 -0.10520 4 Singlet-A 5.1797 239.37 0.0076 0.000 86 89 -0.12368 87 89 0.66410 5 Singlet-A 5.3824 230.35 0.0031 0.000 83 88 0.39694 84 88 -0.24328 85 88 0.46126 86 89 -0.10426 87 89 -0.16469 6 Singlet-A 5.4358 228.09 0.0092 0.000 85 88 0.11324 86 89 0.67002 7 Singlet-A 5.5537 223.25 0.1302 0.000 81 88 0.14420 82 88 -0.14888 83 88 0.11849 84 88 0.60588 85 88 0.20551 8 Singlet-A 5.7244 216.59 0.0296 0.000 85 89 -0.24727 87 90 0.60717 87 92 0.12554 9 Singlet-A 5.8875 210.59 0.0458 0.000 81 88 -0.24070 82 88 0.21626 84 88 0.11173 85 89 0.32227 86 90 0.26815 86 92 0.13810 87 90 0.11787 87 91 0.11531 87 92 0.28596 87 94 -0.15068 10 Singlet-A 5.9487 208.42 0.0422 0.000 81 88 0.40820 82 88 -0.34189 84 88 -0.18203 85 89 0.30680 86 90 0.14252 PT10325S 2024-09-20T13:51:03.000 -88.87039 -88.81696 -77.19777 -19.18081 -19.16637 -19.16383 -19.12500 -19.12220 -14.37900 -10.34832 -10.30946 -10.23425 -10.23128 -10.23074 -10.21944 -10.19993 -10.16312 -10.16163 -10.16099 -7.95660 -7.90484 -6.67987 -5.92039 -5.91674 -5.91042 -5.86921 -5.86167 -5.86124 -4.84194 -4.84171 -4.83995 -1.13605 -1.08835 -1.07366 -1.04452 -1.04145 -0.95659 -0.81870 -0.78846 -0.78128 -0.75994 -0.74423 -0.72143 -0.69205 -0.66791 -0.65494 -0.62346 -0.61478 -0.57086 -0.56875 -0.53471 -0.53065 -0.52262 -0.50865 -0.49373 -0.49124 -0.48003 -0.47806 -0.46680 -0.45202 -0.44495 -0.43539 -0.42902 -0.42417 -0.41883 -0.41489 -0.40726 -0.40022 -0.39490 -0.39207 -0.38970 -0.37785 -0.37215 -0.36685 -0.36489 -0.36361 -0.34988 -0.34299 -0.32219 -0.31893 -0.31201 -0.30824 -0.29483 -0.28505 -0.27547 -0.25602 -0.24881 -0.05146 -0.01910 -0.00493 0.00569 0.01167 0.01462 0.01648 0.02003 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0.55313 0.55824 0.56263 0.56895 0.57435 0.58263 0.58500 0.58790 0.60035 0.60800 0.61944 0.62452 0.63340 0.63687 0.64138 0.64834 0.65206 0.65749 0.65993 0.66422 0.66736 0.67986 0.68714 0.68724 0.69199 0.69512 0.70451 0.71116 0.71556 0.72127 0.72363 0.73187 0.73859 0.74289 0.74499 0.75429 0.76335 0.76907 0.77530 0.78115 0.78393 0.79376 0.80242 0.80671 0.81286 0.82124 0.83642 0.85124 0.86010 0.86931 0.87949 0.88649 0.89279 0.90965 0.91560 0.92792 0.93017 0.94195 0.95815 0.96368 0.97087 0.98100 0.98536 0.99473 0.99751 1.01540 1.02114 1.04310 1.04947 1.05461 1.06943 1.08802 1.09944 1.10800 1.11554 1.14016 1.14324 1.17247 1.18567 1.19099 1.20331 1.22114 1.22673 1.22900 1.24742 1.26077 1.26497 1.26580 1.27428 1.28590 1.29041 1.30040 1.30815 1.32130 1.33034 1.33886 1.34554 1.36808 1.37708 1.37910 1.38980 1.41051 1.45173 1.46742 1.47320 1.47785 1.49058 1.49879 1.50443 1.52138 1.52520 1.53167 1.54831 1.55050 1.55432 1.55759 1.56531 1.57066 1.58575 1.59439 1.59696 1.60410 1.61213 1.61586 1.61918 1.62581 1.62643 1.64892 1.65759 1.65861 1.66837 1.67425 1.67647 1.68559 1.68662 1.68959 1.70071 1.70457 1.70744 1.72214 1.73441 1.74180 1.74859 1.76472 1.76752 1.77155 1.78704 1.79357 1.79868 1.81561 1.82189 1.82499 1.83394 1.84225 1.85650 1.86672 1.86872 1.87915 1.89289 1.89569 1.90806 1.92243 1.93705 1.96119 1.97054 1.99559 2.00756 2.01485 2.03067 2.04283 2.04554 2.06374 2.06781 2.08550 2.08630 2.11043 2.11778 2.12253 2.13704 2.14250 2.16466 2.18390 2.19939 2.20645 2.23158 2.25486 2.27052 2.28689 2.30513 2.32154 2.32508 2.34495 2.36149 2.37452 2.45144 2.46953 2.47025 2.47660 2.48323 2.49228 2.49557 2.50264 2.51549 2.52197 2.53344 2.55326 2.57027 2.57495 2.58059 2.58895 2.59117 2.59614 2.60558 2.61183 2.61422 2.61795 2.63869 2.64987 2.65338 2.66610 2.68207 2.68457 2.70434 2.70907 2.71718 2.73186 2.73781 2.74401 2.78561 2.79528 2.81019 2.81610 2.83369 2.84524 2.85654 2.86444 2.86808 2.87394 2.89301 2.91238 2.91917 2.92184 2.93669 2.94644 2.95128 2.95779 2.99578 3.01063 3.01643 3.02230 3.06024 3.08978 3.09756 3.10560 3.14193 3.15811 3.20720 3.23928 3.27238 3.28657 3.30626 3.31097 3.32536 3.36014 3.36919 3.41972 3.44049 3.47166 3.58287 3.60838 3.68673 3.78401 3.79206 3.80738 3.81666 3.81884 3.82029 3.82413 3.82706 3.83133 3.83426 3.84290 3.84592 3.87740 3.94168 4.00031 4.00947 4.01573 4.08842 4.12743 4.16143 4.23798 4.24189 4.27158 4.84343 4.93188 5.06473 5.08322 5.12014 5.16215 5.16905 5.18253 5.22685 5.24360 5.25323 5.42742 5.45222 5.54679 5.68623 5.83215 5.89684 7.18391 7.94539 7.98625 13.93709 13.99719 14.06203 17.34979 17.35627 17.37525 17.44378 17.49246 17.52223 23.83064 23.84608 23.86792 23.87091 23.88693 23.89611 23.97529 23.98051 24.00118 24.01242 35.56492 49.91889 49.93062 49.93468 50.02542 50.03387 163.31793 189.13865 189.18263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.125246 -0.217334 -0.258908 0.049854 0.098568 -0.011720 -0.322997 -0.308616 0.111237 -0.499160 0.004668 -0.152486 -0.128013 -0.286564 -0.284616 -0.598911 -0.597323 -0.026938 -0.559989 0.272373 0.269048 0.216812 0.221737 0.207547 0.214317 0.187468 0.196542 0.200302 0.172824 0.162832 0.170275 0.167383 0.171240 0.160857 0.187613 0.187706 0.170351 0.162224 0.164554 -0.00000 -6.4472 0.2891 1.8020 6.7005 -135.5605 -139.9339 -134.1640 -10.6126 -2.5749 -9.9822 0.9923 -3.3812 2.3888 -10.6126 -2.5749 -9.9822 -112.6597 30.1079 -0.6179 -56.4267 -21.1351 36.7690 9.1767 -19.4073 10.7236 -11.7681 -3593.0835 -2731.3885 -1586.8870 -151.9990 -27.4988 -18.1553 -109.6003 -11.7219 8.1558 -1071.5516 -925.9393 -690.3240 -28.1909 21.5724 -40.5899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-20T00:00:00.000 0 Electronic spectrum Mecarbam CONF1085 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2040281 RMSD=5.369e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.9898980626 1.6600898317 -0.3463938614 0 -3.0705630207 -1.4237457438 -1.0368581782 0 -1.5359039855 -0.4165478516 -0.3747771087 0 -0.1303029329 -0.5728635105 -1.1354207143 0 -0.9769717507 -0.8006445807 1.0839539304 0 2.7641508025 -0.3634192874 0.0685865122 0 -0.1085971424 2.3556262906 2.2147239258 0 2.2573571004 1.5268845744 -1.0418732841 0 1.4579097554 1.1367521659 1.108420728 0 -0.3082528181 2.42184128 -0.1496063553 0 0.3635767583 1.9965864356 1.1466572842 0 -0.0114961295 -0.4954652364 -2.5959153145 0 -1.8241311963 -0.6987037413 2.2773460502 0 1.85268467 0.4491879613 2.3544841147 0 2.1632367865 0.8145884295 -0.0621973925 0 0.3628852242 -1.8563100944 -3.1365792499 0 -1.2770625989 -1.6521984976 3.3126432241 0 3.5864641338 -0.8075817214 -1.0538353949 0 4.0605806868 -2.2030304189 -0.7250449784 0 -0.5132437995 3.4909684688 -0.0766369516 0 0.2651673205 2.2278881378 -1.0445522282 0 0.7643649108 0.2484862433 -2.7749198945 0 -0.9499581342 -0.135653341 -3.0235667197 0 -2.8519279148 -0.9545158585 2.0086628446 0 -1.7870328011 0.3389272077 2.6145234891 0 2.9304156079 0.5288900111 2.4900347107 0 1.5656057899 -0.59994212 2.303172067 0 1.3481628309 0.9306060069 3.1855369857 0 -0.4358583283 -2.5799684706 -2.9595686753 0 1.278630294 -2.2219027196 -2.6658360964 0 0.5333488714 -1.7821542523 -4.2149833507 0 -1.3018389026 -2.6807051092 2.9443490333 0 -1.8944389505 -1.5909962815 4.213783537 0 -0.2505907791 -1.3953514498 3.5821390925 0 4.4136697352 -0.1036715121 -1.168288964 0 2.9745603665 -0.7827579138 -1.9560264327 0 4.67541177 -2.576834105 -1.5484265474 0 4.6641885117 -2.2083330471 0.1861113426 0 3.2135826359 -2.8804263857 -0.5906587804 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9899,1.6601,-.3464;-3.0706,-1.4237,-1.0369;-1.5359,-.4165,-.3748;-.1303,-.5729,-1.1354;-.977,-.8006,1.084;2.7642,-.3634,.0686;-.1086,2.3556,2.2147;2.2574,1.5269,-1.0419;1.4579,1.1368,1.1084;-.3083,2.4218,-.1496;.3636,1.9966,1.1467;-.0115,-.4955,-2.5959;-1.8241,-.6987,2.2773;1.8527,.4492,2.3545;2.1632,.8146,-.0622;.3629,-1.8563,-3.1366;-1.2771,-1.6522,3.3126;3.5865,-.8076,-1.0538;4.0606,-2.203,-.725;-.5132,3.491,-.0766;.2652,2.2279,-1.0446;.7644,.2485,-2.7749;-.95,-.1357,-3.0236;-2.8519,-.9545,2.0087;-1.787,.3389,2.6145;2.9304,.5289,2.49;1.5656,-.5999,2.3032;1.3482,.9306,3.1855;-.4359,-2.58,-2.9596;1.2786,-2.2219,-2.6658;.5333,-1.7822,-4.215;-1.3018,-2.6807,2.9443;-1.8944,-1.591,4.2138;-.2506,-1.3954,3.5821;4.4137,-.1037,-1.1683;2.9746,-.7828,-1.956;4.6754,-2.5768,-1.5484;4.6642,-2.2083,.1861;3.2136,-2.8804,-.5907; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Mecarbam CONF1085 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1059 A 945 A 945 1364 1059 87 87 2208.9477079861 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530385150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.339853 0.000000 2.125874 1.951404 0.000000 3.011102 3.062490 1.605842 0.000000 3.021114 3.044540 1.608674 2.386285 0.000000 5.183414 6.032428 4.323178 3.141872 3.901043 0.000000 3.253058 5.799110 4.053106 4.449718 3.463345 4.500199 0.000000 4.305881 6.090400 4.314021 3.180977 4.516350 2.250158 4.109742 0.000000 3.778591 5.627205 3.684500 3.237287 3.111712 2.244557 2.272335 2.327033 0.000000 1.856589 4.817272 3.100691 3.157808 3.514722 4.152704 2.373669 2.859972 2.520598 0.000000 2.807361 5.315988 3.427245 3.471868 3.102500 3.534773 1.221730 2.932011 1.392243 1.520689 0.000000 3.690642 3.556720 2.695089 1.467362 3.816637 3.849834 5.592888 3.413596 4.306436 3.818792 4.511968 0.000000 3.532053 3.614309 2.682619 3.812069 1.467057 5.103270 3.503700 5.712181 3.937903 4.233886 3.650906 5.203425 0.000000 4.850409 6.264779 4.436316 4.142012 3.344142 2.591607 2.738734 3.586145 1.476911 3.851166 2.463885 5.373453 3.852607 0.000000 4.247843 5.775185 3.911144 2.887413 3.712620 1.328873 3.566567 1.214903 1.404145 2.949434 2.469256 3.586841 4.864424 2.463800 0.000000 5.068115 4.047778 3.647721 2.427984 4.552202 4.274095 6.826357 4.407133 5.308251 5.260705 5.761157 1.511416 5.952620 6.138941 4.452728 0.000000 4.986777 4.710308 3.897551 4.718612 2.404632 5.340062 4.316642 6.446744 4.485189 5.433559 4.549376 6.152297 1.510058 3.889629 5.413894 6.657594 0.000000 6.138867 6.685503 5.181957 3.725065 5.039359 1.460586 5.860277 2.686336 3.603683 5.139613 4.805469 3.926926 6.354775 4.025184 2.374944 3.978582 6.590403 0.000000 7.188558 7.180371 5.885138 4.515458 5.533182 2.386368 6.841464 4.155028 4.614070 6.388057 5.899821 4.795596 6.775484 4.625210 3.625645 4.428167 6.715413 1.510022 0.000000 2.367571 5.622839 4.050112 4.216918 4.469895 5.061493 2.589030 3.530657 3.291222 1.091045 2.120953 4.742380 4.981266 4.556358 3.785072 6.222880 6.206674 6.019971 7.332253 0.000000 2.427991 4.945866 3.268868 2.829994 3.904543 3.768139 3.283123 2.111926 2.692305 1.080443 2.205580 3.146414 4.895418 4.151799 2.562246 4.589858 6.034791 4.499464 5.842969 1.771484 0.000000 3.933996 4.530330 3.390309 2.040344 4.361632 3.529745 5.486223 2.620454 4.043557 3.572989 4.312221 1.089710 5.755247 5.247429 3.104219 2.173051 6.696152 3.470109 4.590965 4.407574 2.676080 0.000000 3.387244 3.178547 2.727328 2.104301 4.161090 4.838171 5.861233 4.120438 4.948754 3.900284 4.864421 1.092273 5.401933 6.092641 4.400528 2.167254 6.523378 4.991038 5.887508 4.693346 3.313511 1.774343 0.000000 3.622920 3.089203 2.775268 4.175903 2.096240 5.971066 4.304110 6.447318 4.874273 4.746388 4.448767 5.429634 1.092702 4.921723 5.707019 6.133659 2.160400 7.131155 7.537554 5.438773 5.400565 6.116163 5.441632 0.000000 3.248639 4.252888 3.093497 4.199785 2.073033 5.261973 2.654065 5.580105 3.665313 3.763740 3.086679 5.567532 1.091670 3.650660 4.795385 6.520460 2.170719 6.606497 7.197836 4.335925 4.600927 5.963548 5.719614 1.781590 0.000000 5.790892 7.229350 5.389713 4.870912 4.360321 2.585976 3.556453 3.731404 2.108703 4.586932 3.247685 5.964146 4.915073 1.089142 2.680313 6.628739 4.810063 3.843901 4.367768 5.217327 4.741671 5.700013 6.774859 5.988966 4.722913 0.000000 4.976902 5.773085 4.101757 3.834157 2.826920 2.546728 3.397965 4.023834 2.110719 4.319565 3.086156 5.147740 3.391274 1.088908 2.820112 5.711032 3.194846 3.923835 4.238501 5.169203 4.571107 5.210454 5.909126 4.441516 3.495512 1.780979 0.000000 4.914197 6.549560 4.775825 4.808010 3.580521 3.659905 2.257279 4.364995 2.090204 4.011319 2.502550 6.107990 3.680069 1.084875 3.350460 6.979028 3.684948 5.099369 5.698205 4.545555 4.555159 6.027699 6.706060 4.751787 3.241233 1.774436 1.780008 0.000000 5.217453 3.460540 3.545650 2.729350 4.450716 4.931822 7.158247 5.272306 5.826569 5.738490 6.200407 2.158120 5.735132 6.530879 5.164598 1.092248 6.396016 4.790851 5.035190 6.721128 5.222472 3.078114 2.498614 5.758716 6.435536 7.120041 5.968484 7.298574 0.000000 5.579691 4.712336 4.053376 2.654542 4.600939 3.624610 6.833596 4.201020 5.055464 5.514886 5.759174 2.156363 6.031775 5.715582 4.096552 1.092633 6.526741 3.150388 3.392090 6.523164 4.843171 2.525706 3.073600 6.365432 6.621053 6.072747 5.234898 6.646933 1.775940 0.000000 5.760365 4.818414 4.570982 3.374392 5.596710 5.033712 7.672969 4.898017 6.141128 5.908398 6.561623 2.138646 6.991561 7.062396 5.161903 1.094309 7.743361 4.501573 4.979776 6.784327 5.118984 2.500130 2.516076 7.132942 7.518332 7.486262 6.704441 7.924058 1.775369 1.774452 0.000000 5.490439 4.534131 4.024648 4.739200 2.664814 5.492913 5.226931 6.801592 5.055673 6.049442 5.280375 6.093832 2.155461 4.482766 5.767421 6.358351 1.092740 6.587076 6.515226 6.916487 6.516220 6.749770 6.497471 2.501602 3.076098 5.331030 3.600406 4.485783 5.967941 6.192213 7.445223 0.000000 5.601240 5.383352 4.750028 5.723876 3.355925 6.355475 4.770880 7.387863 5.321854 6.136613 5.232270 7.149662 2.133288 4.654061 6.366756 7.693747 1.094054 7.642110 7.760726 6.792774 6.848202 7.700319 7.442399 2.486855 2.508739 5.544768 4.074866 4.234411 7.386644 7.602340 8.773529 1.774853 0.000000 5.272028 5.411856 4.274023 4.790232 2.668752 4.743269 3.994974 6.017537 3.930624 5.338559 4.220665 6.247825 2.159591 3.055034 4.898121 6.762397 1.091899 6.046546 6.147388 6.109971 5.899165 6.644135 6.761013 3.071989 2.510908 3.874816 2.359450 2.850155 6.650683 6.485283 7.845973 1.778773 1.771860 0.000000 6.692686 7.600895 6.010406 4.568250 5.883654 2.078038 6.159855 2.706359 3.931739 5.450916 5.115986 4.666231 7.150988 4.390242 2.670410 4.832677 7.406830 1.092181 2.174499 6.195774 4.760415 4.002837 5.675525 7.975329 7.276969 3.997938 4.517609 5.424285 5.732247 4.069155 5.211194 7.498129 8.424433 6.781617 0.000000 5.762315 6.148110 4.793615 3.218327 4.985620 2.078262 6.062217 2.585441 3.921171 4.930464 4.916161 3.067332 6.399683 4.621341 2.606981 3.060566 6.825768 1.090409 2.170698 5.827660 4.151576 2.572745 4.118280 7.049555 6.694839 4.635712 4.489916 5.658309 3.983468 2.334769 3.472923 6.775210 7.901073 6.438024 1.775591 0.000000 7.988915 7.848021 6.680175 5.223157 6.483341 3.341684 7.834361 4.789999 5.585864 7.195858 6.838975 5.234160 7.772256 5.688349 4.474556 4.651803 7.740601 2.135575 1.093482 8.118284 6.541368 4.978254 6.307154 8.482078 8.221618 5.385137 5.330460 6.766323 5.302491 3.593425 4.989862 7.478191 8.794196 7.210000 2.515859 2.505542 0.000000 7.715253 7.870045 6.478135 5.235299 5.883060 2.650974 6.908290 4.610058 4.724455 6.802675 6.090916 5.704000 6.982158 4.434953 3.931217 5.446596 6.736687 2.158949 1.092967 7.704342 6.367572 5.478347 6.790926 7.834906 7.348740 3.975729 4.082901 5.463105 6.003657 4.426714 6.051041 6.589726 7.721324 6.029013 2.515305 3.078289 1.773285 0.000000 6.910294 6.466181 5.354897 4.099169 4.968960 2.640439 6.806122 4.532367 4.701806 6.380587 5.909827 4.484443 6.193862 4.648897 3.877581 3.956893 6.075377 2.156446 1.092854 7.399198 5.915577 4.534287 5.548684 6.874302 6.756004 4.603726 4.036173 5.680089 4.361242 2.912740 4.639567 5.738048 7.130020 5.623005 3.079648 2.514274 1.773818 1.777453 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0334,-.1894,-1.7189;2.8188,2.1263,.5561;1.4769,.7907,.0836;-.0463,1.2655,-.0988;1.1633,-.354,1.1695;-2.6708,-.3722,.4501;.6674,-3.0419,-.9575;-2.2712,-.2838,-1.7626;-1.1284,-1.772,-.3862;.453,-1.0338,-2.2049;-.0021,-2.0401,-1.1596;-.4149,2.4449,-.8901;2.2104,-1.2675,1.64;-1.3332,-2.5559,.8486;-2.0432,-.7429,-.6611;-.9467,3.5164,.0337;1.8054,-1.7668,3.0064;-3.6984,.6562,.31;-4.1777,.9898,1.7026;.7215,-1.5929,-3.1025;-.2773,-.2791,-2.4588;-1.1715,2.0883,-1.5887;.4511,2.7941,-1.4567;3.1609,-.7302,1.6814;2.2855,-2.0779,.9124;-2.3651,-2.9012,.8953;-1.1131,-1.9381,1.7179;-.6672,-3.4119,.825;-.167,3.8686,.7127;-1.7832,3.1376,.6258;-1.2994,4.3642,-.5617;1.7132,-.9367,3.711;2.5734,-2.4527,3.3762;.8564,-2.3051,2.9644;-4.4961,.2558,-.3194;-3.2535,1.5174,-.1893;-4.9454,1.7662,1.6419;-4.6119,.1127,2.1892;-3.3557,1.3636,2.3182; 0.3412105 0.2615375 0.2176973 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= 945 RedAO= T EigKep= 5.25D-06 NBF= 945 NBsUse= 945 1.00D-06 EigRej= -1.00D+00 NBFU= 945 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= 1043 1043 1043 1043 1043 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20925267170 -1962.29729587674 -0.088043205043 -1962.29336121702 0.003934659718 -1962.29976388357 -0.006402666544 -1962.29986771169 -0.000103828123 -1962.29988114887 -0.000013437181 -1962.29988273707 -0.000001588202 -1962.29988283658 -0.000000099503 -1962.29988285470 -0.000000018120 -1962.29988285563 -0.000000000936 -1962.29988285558 0.000000000055 -1962.29988286 11 1.956888648822e+03 -9.051914436815e+03 2.923830688207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547485903 LenY= 7546363363 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. PT10336.400S 2024-09-20T14:12:43.000 -88.86744 -88.81361 -77.18407 -19.18018 -19.16421 -19.16164 -19.12284 -19.12035 -14.37716 -10.34434 -10.30596 -10.23146 -10.22893 -10.22855 -10.21608 -10.19824 -10.16188 -10.15996 -10.15936 -7.95266 -7.90094 -6.66244 -5.91606 -5.91271 -5.90740 -5.86433 -5.85835 -5.85802 -4.82487 -4.82468 -4.82279 -1.13205 -1.08068 -1.06925 -1.03864 -1.03730 -0.95372 -0.81318 -0.78492 -0.77886 -0.75797 -0.73846 -0.71776 -0.68925 -0.66393 -0.65141 -0.62137 -0.61301 -0.56763 -0.56681 -0.53228 -0.52691 -0.52073 -0.50685 -0.49111 -0.48905 -0.47820 -0.47544 -0.46502 -0.45013 -0.44276 -0.43331 -0.42759 -0.42292 -0.41739 -0.41334 -0.40588 -0.39868 -0.39445 -0.39080 -0.38831 -0.37705 -0.37063 -0.36576 -0.36415 -0.36160 -0.34807 -0.34127 -0.32134 -0.31826 -0.31037 -0.30648 -0.29339 -0.28433 -0.27375 -0.25467 -0.24774 -0.04994 -0.01573 -0.00580 0.00465 0.01103 0.01371 0.01561 0.01974 0.02364 0.02619 0.03199 0.03447 0.03591 0.04049 0.04895 0.05449 0.05600 0.06005 0.06147 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1.13285 1.13535 1.13970 1.14508 1.14969 1.15002 1.15548 1.15980 1.16242 1.16701 1.17388 1.17842 1.18056 1.18433 1.18879 1.19373 1.19925 1.20246 1.20542 1.21246 1.21649 1.22078 1.22906 1.23214 1.23590 1.24350 1.24741 1.25111 1.25571 1.26222 1.26437 1.27382 1.27774 1.27884 1.28852 1.29143 1.29479 1.29630 1.30251 1.31118 1.31192 1.31520 1.32417 1.32674 1.32882 1.33879 1.34401 1.34732 1.35272 1.35534 1.35965 1.35994 1.36708 1.37639 1.38250 1.38776 1.39628 1.39825 1.40504 1.41196 1.41466 1.41804 1.42483 1.43406 1.44353 1.45041 1.45780 1.46567 1.47064 1.47742 1.48295 1.48865 1.49473 1.50337 1.50727 1.51148 1.51552 1.52127 1.52687 1.53855 1.54608 1.55773 1.56756 1.57374 1.57991 1.58865 1.59375 1.60138 1.61246 1.62036 1.63084 1.63874 1.65122 1.65866 1.66375 1.66566 1.67029 1.68148 1.68563 1.69327 1.70233 1.70910 1.71947 1.72156 1.73635 1.74673 1.74963 1.75732 1.76864 1.77511 1.77892 1.78764 1.79604 1.80046 1.81071 1.81574 1.81906 1.83442 1.84269 1.84844 1.86245 1.88024 1.88324 1.88629 1.89397 1.90831 1.91222 1.93947 1.95004 1.95270 1.95715 1.95887 1.97187 1.98094 1.98889 1.99655 2.00893 2.02005 2.03212 2.03511 2.04129 2.04493 2.05307 2.05862 2.07075 2.08208 2.09143 2.10864 2.11214 2.11443 2.12632 2.13578 2.13930 2.14825 2.15459 2.16239 2.17206 2.17484 2.18025 2.19929 2.20555 2.21207 2.22173 2.23196 2.24081 2.25643 2.26323 2.26611 2.27566 2.28390 2.29549 2.29995 2.31179 2.33085 2.33996 2.34300 2.34833 2.35683 2.37433 2.38160 2.40401 2.40954 2.41985 2.44190 2.45622 2.47639 2.49128 2.49533 2.51191 2.52180 2.55231 2.56382 2.59158 2.61217 2.62256 2.67997 2.70459 2.72301 2.73500 2.74300 2.75381 2.77608 2.80437 2.81591 2.82839 2.83569 2.84838 2.86324 2.87339 2.88893 2.90040 2.91066 2.92038 2.93058 2.93362 2.94608 2.95175 2.95354 2.96056 2.96963 2.97496 2.98350 2.99432 2.99652 3.00409 3.02196 3.02846 3.03183 3.03429 3.05507 3.06075 3.07959 3.08827 3.09036 3.10207 3.10903 3.11600 3.12977 3.13289 3.14450 3.15959 3.16844 3.17291 3.18188 3.19907 3.20356 3.21506 3.22191 3.22937 3.24287 3.24782 3.25743 3.25855 3.26935 3.28228 3.28853 3.30035 3.30423 3.32048 3.32546 3.33411 3.34583 3.35201 3.35671 3.36956 3.37430 3.38152 3.39030 3.39992 3.40371 3.41120 3.42440 3.43727 3.45165 3.46898 3.48032 3.50064 3.53470 3.54466 3.56122 3.56945 3.58015 3.58112 3.59640 3.60992 3.62529 3.63173 3.64133 3.64324 3.66468 3.68324 3.69296 3.70103 3.71861 3.72652 3.73270 3.74082 3.75533 3.76397 3.78206 3.80553 3.81219 3.83186 3.84422 3.85459 3.85567 3.87440 3.88281 3.88948 3.89852 3.91350 3.92024 3.93863 3.95414 3.96035 3.96224 3.96850 3.97744 4.01017 4.05363 4.07147 4.08124 4.10008 4.10797 4.10922 4.11751 4.12652 4.15055 4.17644 4.18108 4.19102 4.21910 4.23688 4.25825 4.25993 4.28080 4.28389 4.29590 4.30059 4.31373 4.31846 4.32242 4.33083 4.33739 4.34563 4.34903 4.35012 4.36444 4.37744 4.38419 4.38877 4.39870 4.40364 4.41648 4.42941 4.43907 4.44564 4.45174 4.46193 4.47809 4.48177 4.49656 4.51350 4.52316 4.52746 4.53597 4.54601 4.55981 4.56530 4.57310 4.57948 4.60505 4.60716 4.61247 4.62442 4.63002 4.64231 4.65072 4.66380 4.66972 4.67929 4.68228 4.70741 4.71255 4.71710 4.71962 4.72801 4.74022 4.74657 4.76139 4.79024 4.80425 4.81459 4.82897 4.83302 4.85983 4.87159 4.88543 4.88970 4.90781 4.92827 4.98670 4.99873 5.10168 5.11429 5.12874 5.15020 5.15482 5.16649 5.17990 5.23436 5.23830 5.24743 5.26160 5.26942 5.27649 5.28942 5.30884 5.32490 5.36056 5.37566 5.39388 5.44168 5.46737 5.47488 5.50185 5.51761 5.52656 5.53643 5.54568 5.56583 5.57395 5.58502 5.59415 5.60212 5.60434 5.61975 5.63754 5.64286 5.65435 5.66364 5.67236 5.68371 5.70315 5.72290 5.74211 5.75509 5.76491 5.76952 5.77760 5.78491 5.80099 5.83050 5.84182 5.85094 5.85693 5.87680 5.88848 5.91043 5.91965 5.93213 5.95003 6.00602 6.02231 6.08343 6.10633 6.18402 6.30310 6.30558 6.34456 6.37807 6.40435 6.43823 6.60644 6.66819 6.84185 7.08501 7.13914 7.18848 7.20976 7.21481 7.22284 7.22848 7.23358 7.24570 7.28347 7.31130 7.36015 7.38429 7.40243 7.42163 7.43391 7.43990 7.45177 7.45733 7.46213 7.47257 7.49537 7.64360 7.67503 7.67772 7.74726 7.75915 7.76627 7.78723 7.89622 7.90164 7.90879 7.92532 7.95050 7.96372 7.97128 7.97579 7.98234 8.06235 8.10569 8.17825 8.20285 8.23108 8.23898 8.23917 8.25775 8.26503 8.27460 8.30107 8.32649 8.34559 8.38566 8.39701 8.46314 8.49572 10.55418 10.62610 10.89429 11.27472 11.39699 14.22441 14.31130 14.34868 14.39335 14.42238 14.44749 14.45488 14.46236 14.46989 14.47497 14.48033 14.50377 14.51635 14.52916 14.56835 14.57501 14.67931 14.70156 14.74744 14.81215 14.81958 14.82451 14.88192 14.97144 14.99683 15.09487 15.12585 15.25685 17.47469 17.49333 17.55164 17.79685 17.85269 17.93337 24.24526 24.25346 24.27482 24.31120 24.38064 24.51956 24.52264 24.52599 25.06621 25.20326 36.10978 50.17541 50.18305 50.25905 50.46355 50.51482 164.14336 189.34432 189.41466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.557877 -0.679423 1.099019 -0.198432 -0.320215 -0.457394 -0.778517 -0.728451 -0.565340 -0.258471 0.880361 -0.035242 0.075232 -0.273932 0.934720 -0.616512 -0.661132 0.034234 -0.518062 0.186746 0.232069 0.200422 0.175503 0.183076 0.200861 0.172427 0.187976 0.191495 0.171534 0.196776 0.161106 0.160857 0.163164 0.178518 0.166773 0.212133 0.157860 0.156478 0.169663 -0.00000 -6.5251 0.2059 1.8905 6.7966 -135.1139 -139.4220 -133.4758 -10.3895 -2.8997 -9.7808 0.8900 -3.4181 2.5281 -10.3895 -2.8997 -9.7808 -110.6731 29.5453 -1.2816 -55.3379 -21.2521 35.8964 9.0941 -18.8583 10.4448 -11.6609 -3587.5417 -2724.7800 -1583.9974 -147.8665 -30.6735 -15.6096 -106.4372 -11.8619 8.7851 -1068.8917 -922.8778 -689.9480 -27.2258 20.8706 -39.0894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-20T00:00:00.000 0 Single Point Mecarbam CONF1085 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2998829 RMSD=5.940e-09 Dipole=2.5428709,-0.8139474,-0.1466589 Quadrupole=-1.8193415,-4.9231273,6.7424689,-6.8398767,-4.6991334,-4.1274503 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.9898980626 1.6600898317 -0.3463938614 0 -3.0705630207 -1.4237457438 -1.0368581782 0 -1.5359039855 -0.4165478516 -0.3747771087 0 -0.1303029329 -0.5728635105 -1.1354207143 0 -0.9769717507 -0.8006445807 1.0839539304 0 2.7641508025 -0.3634192874 0.0685865122 0 -0.1085971424 2.3556262906 2.2147239258 0 2.2573571004 1.5268845744 -1.0418732841 0 1.4579097554 1.1367521659 1.108420728 0 -0.3082528181 2.42184128 -0.1496063553 0 0.3635767583 1.9965864356 1.1466572842 0 -0.0114961295 -0.4954652364 -2.5959153145 0 -1.8241311963 -0.6987037413 2.2773460502 0 1.85268467 0.4491879613 2.3544841147 0 2.1632367865 0.8145884295 -0.0621973925 0 0.3628852242 -1.8563100944 -3.1365792499 0 -1.2770625989 -1.6521984976 3.3126432241 0 3.5864641338 -0.8075817214 -1.0538353949 0 4.0605806868 -2.2030304189 -0.7250449784 0 -0.5132437995 3.4909684688 -0.0766369516 0 0.2651673205 2.2278881378 -1.0445522282 0 0.7643649108 0.2484862433 -2.7749198945 0 -0.9499581342 -0.135653341 -3.0235667197 0 -2.8519279148 -0.9545158585 2.0086628446 0 -1.7870328011 0.3389272077 2.6145234891 0 2.9304156079 0.5288900111 2.4900347107 0 1.5656057899 -0.59994212 2.303172067 0 1.3481628309 0.9306060069 3.1855369857 0 -0.4358583283 -2.5799684706 -2.9595686753 0 1.278630294 -2.2219027196 -2.6658360964 0 0.5333488714 -1.7821542523 -4.2149833507 0 -1.3018389026 -2.6807051092 2.9443490333 0 -1.8944389505 -1.5909962815 4.213783537 0 -0.2505907791 -1.3953514498 3.5821390925 0 4.4136697352 -0.1036715121 -1.168288964 0 2.9745603665 -0.7827579138 -1.9560264327 0 4.67541177 -2.576834105 -1.5484265474 0 4.6641885117 -2.2083330471 0.1861113426 0 3.2135826359 -2.8804263857 -0.5906587804