Gaussian 16 GINC-CIBELES07 ALCAMI Optimization Disulfoton CONF909 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 73 73 454 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C8H19O2PS3)] C1[X(C8H19O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 255.25316099999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2577,-.5715,1.7346;-3.7638,-.5204,-.165;3.2233,.618,1.0615;1.5062,.236,.2816;1.4549,-.7229,-.9965;.7278,1.4596,-.4025;-1.234,-1.0784,.7951;-2.274,.0183,.7155;2.39,-1.8017,-1.1997;.4764,2.6644,.3468;-3.1283,-.8034,-1.8456;2.193,-2.9517,-.2432;-.4073,3.5573,-.4834;-2.4291,.3894,-2.4652;-1.6251,-1.9398,1.3367;-.9233,-1.4296,-.1874;-1.8752,.9193,.2513;-2.6122,.2954,1.7148;2.2147,-2.1193,-2.2259;3.4068,-1.41,-1.1382;-.0065,2.4162,1.2956;1.429,3.1495,.5689;-2.4806,-1.6809,-1.8546;-4.0153,-1.0679,-2.4238;2.4577,-2.6874,.7802;1.1657,-3.3167,-.2558;2.8422,-3.7719,-.5509;-1.3748,3.0944,-.6821;-.5857,4.4845,.0613;.0607,3.813,-1.4339;-1.4876,.6155,-1.9654;-2.195,.179,-3.51;-3.0558,1.2807,-2.4327; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490523/Gau-1969056.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490523/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Disulfoton CONF909 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 0 1 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 -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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.079 1.8343 1.8124 1.8188 1.9242 1.5986 1.6035 1.4421 1.4409 1.5134 1.09 1.0887 1.0892 1.0908 1.5087 1.0884 1.0914 1.5058 1.0931 1.0918 1.5151 1.0908 1.0914 1.0895 1.0903 1.0904 1.0908 1.09 1.0899 1.0897 1.0912 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 103.752 102.0027 109.2536 107.8519 107.6376 118.1465 117.0425 95.8 122.7247 120.0594 112.6743 104.8086 108.62 110.6232 112.4824 107.2118 112.0246 109.863 105.412 111.7277 110.4263 107.0853 113.3419 104.2808 109.1274 110.7524 111.0705 107.9343 108.1519 109.79 108.9721 110.7259 111.1445 108.0388 114.6215 109.8925 104.0795 110.8552 110.4363 106.4568 112.2641 111.7707 108.4638 108.7247 107.6267 107.8111 111.6724 108.9668 111.5893 107.8714 108.7556 107.8434 111.9913 109.8052 111.4825 107.0831 108.2703 108.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -172.7813 -43.1798 59.1654 -90.1827 149.4668 35.1331 -65.0692 59.7326 174.796 -55.689 69.9229 -176.4144 -92.2625 32.1533 157.0866 69.0256 -54.3953 179.8577 70.3527 -169.1123 -53.9876 -173.1568 -52.241 65.904 -177.9659 58.2711 -60.8002 -61.0172 175.2199 56.1486 58.8453 -64.9176 176.0111 -68.8651 53.6165 172.3409 174.3387 -63.1796 55.5448 54.4134 176.895 -64.3806 62.3437 -178.5942 -59.6177 -57.9886 61.0736 -179.95 -178.0767 -59.0146 59.9619 68.4082 -172.765 -53.0771 -56.6999 62.1269 -178.1852 -174.4406 -55.6138 64.0741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 A 454 A 712 468 1559.3325137356 33 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= 454 RedAO= T EigKep= 1.18D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 Berny optimization. local minimum Step number 77 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00277 0.00375 0.00426 0.00491 0.00547 0.00684 0.00875 0.00911 0.01190 0.01932 0.04183 0.04359 0.04634 0.04943 0.05396 0.05519 0.05619 0.05639 0.05705 0.05759 0.05779 0.05869 0.05964 0.05975 0.06040 0.06466 0.07032 0.10634 0.11216 0.11549 0.11633 0.11693 0.11834 0.12307 0.13327 0.13539 0.13621 0.14107 0.14361 0.14861 0.15314 0.15604 0.15832 0.15915 0.16046 0.16201 0.16232 0.16350 0.16775 0.16814 0.18398 0.19786 0.21395 0.22612 0.22920 0.23711 0.24566 0.25006 0.26580 0.27505 0.27819 0.29275 0.31547 0.31990 0.33107 0.33562 0.34237 0.34513 0.34580 0.34664 0.34691 0.34712 0.34718 0.34787 0.34811 0.34827 0.34837 0.34854 0.34965 0.35099 0.35174 0.35375 0.35592 0.36036 0.36309 0.38703 0.40235 0.41475 0.49692 0.50784 0.54623 0.70379 -1.08510535e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 4.00279 3.51867 3.47046 3.48697 3.69422 3.04280 3.04527 2.76929 2.76571 2.87670 2.06157 2.05668 2.05414 2.06215 2.85400 2.06274 2.06507 2.85447 2.06542 2.06337 2.87984 2.06339 2.06481 2.06463 2.06456 2.06595 2.06406 2.06600 2.06449 2.06133 2.06919 2.06587 1.76812 1.76976 1.93361 1.85816 1.89228 2.06114 2.03665 1.65712 2.13151 2.13307 1.97678 1.81744 1.86875 1.94279 1.96143 1.88856 1.95619 1.89417 1.84378 1.94637 1.93357 1.88551 1.86620 1.88396 1.90276 1.95826 1.94601 1.90463 1.86789 1.89493 1.89117 1.94644 1.95485 1.90654 2.00607 1.90010 1.80672 1.93552 1.93545 1.87163 1.93245 1.93376 1.90596 1.90142 1.89609 1.89335 1.93588 1.90359 1.93366 1.89489 1.90139 1.89356 1.95243 1.90734 1.94307 1.87645 1.89308 1.88925 -2.96243 -0.70044 1.06475 -1.38055 2.78942 0.79138 -1.19325 0.96404 2.98249 -1.02903 1.15392 3.14084 -1.22406 0.96213 3.12403 1.20997 -0.98710 3.11565 2.85791 -1.31501 0.75182 -3.05160 -0.94838 1.12044 3.03421 0.90650 -1.19433 -1.20808 2.94739 0.84656 0.91353 -1.21418 2.96817 -1.06698 1.04476 3.12920 -3.12932 -1.01758 1.06686 1.01131 3.12305 -1.07570 1.06915 -3.12791 -1.04479 -1.00092 1.08520 -3.11486 3.13941 -1.05766 1.02547 1.13982 -3.06744 -0.98144 -1.02451 1.05141 3.13741 -3.10196 -1.02603 1.05996 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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3.69423 3.04279 3.04527 2.76929 2.76571 2.87670 2.06157 2.05668 2.05414 2.06215 2.85399 2.06274 2.06507 2.85447 2.06542 2.06337 2.87984 2.06339 2.06481 2.06463 2.06456 2.06595 2.06406 2.06600 2.06449 2.06132 2.06919 2.06587 1.76813 1.76976 1.93361 1.85817 1.89228 2.06115 2.03663 1.65711 2.13152 2.13307 1.97678 1.81743 1.86875 1.94279 1.96143 1.88856 1.95618 1.89416 1.84380 1.94638 1.93357 1.88550 1.86619 1.88397 1.90276 1.95826 1.94602 1.90464 1.86788 1.89494 1.89117 1.94645 1.95485 1.90654 2.00606 1.90009 1.80672 1.93554 1.93545 1.87163 1.93246 1.93377 1.90596 1.90142 1.89609 1.89335 1.93588 1.90359 1.93365 1.89489 1.90139 1.89355 1.95244 1.90734 1.94307 1.87645 1.89308 1.88924 -2.96247 -0.70046 1.06473 -1.38054 2.78943 0.79139 -1.19336 0.96393 2.98237 -1.02921 1.15375 3.14067 -1.22404 0.96218 3.12406 1.20995 -0.98710 3.11565 2.85792 -1.31500 0.75183 -3.05158 -0.94835 1.12047 3.03415 0.90644 -1.19438 -1.20814 2.94734 0.84651 0.91347 -1.21424 2.96812 -1.06694 1.04481 3.12924 -3.12928 -1.01754 1.06690 1.01135 3.12309 -1.07566 1.06918 -3.12787 -1.04475 -1.00090 1.08524 -3.11483 3.13943 -1.05762 1.02550 1.13986 -3.06739 -0.98140 -1.02447 1.05146 3.13745 -3.10192 -1.02600 1.05999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000881 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.288396e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1182 1.862 1.8365 1.8452 1.9549 1.6102 1.6115 1.4654 1.4636 1.5223 1.0909 1.0884 1.087 1.0912 1.5103 1.0916 1.0928 1.5105 1.093 1.0919 1.5239 1.0919 1.0927 1.0926 1.0925 1.0933 1.0923 1.0933 1.0925 1.0908 1.095 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.306 101.4001 110.7878 106.4645 108.4196 118.0949 116.6912 94.9458 122.1264 122.2158 113.2609 104.1315 107.0715 111.3139 112.3819 108.2068 112.0813 108.5282 105.6409 111.5189 110.7853 108.0318 106.9251 107.9431 109.0204 112.2003 111.4983 109.1274 107.022 108.5717 108.3563 111.5231 112.0044 109.2367 114.9395 108.8676 103.5172 110.8974 110.8931 107.2366 110.7211 110.7966 109.2037 108.9433 108.6381 108.4812 110.9177 109.0674 110.7905 108.5691 108.9416 108.4929 111.8663 109.2828 111.3297 107.5128 108.4655 108.2458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -169.7348 -40.1324 61.0059 -79.0998 159.822 45.3427 -68.368 55.2354 170.8841 -58.9592 66.1146 179.9568 -70.1336 55.1262 178.994 69.3259 -56.5564 178.5135 163.7459 -75.3445 43.0762 -174.8438 -54.3381 64.1965 173.8475 51.9384 -68.4303 -69.2177 168.8732 48.5045 52.3415 -69.5675 170.0637 -61.1335 59.8604 179.2898 -179.297 -58.3031 61.1263 57.9438 178.9377 -61.6329 61.2578 -179.2162 -59.862 -57.3485 62.1774 -178.4683 179.8747 -60.5993 58.7549 65.3071 -175.7511 -56.2325 -58.7002 60.2416 179.7602 -177.7292 -58.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396169044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2577,-.5715,1.7346;-3.7638,-.5204,-.165;3.2234,.618,1.0615;1.5062,.236,.2816;1.4549,-.7229,-.9965;.7278,1.4596,-.4025;-1.234,-1.0784,.7951;-2.274,.0183,.7155;2.39,-1.8017,-1.1997;.4764,2.6644,.3468;-3.1283,-.8034,-1.8456;2.193,-2.9517,-.2432;-.4073,3.5573,-.4834;-2.4291,.3894,-2.4652;-1.625,-1.9397,1.3367;-.9233,-1.4296,-.1874;-1.8752,.9193,.2513;-2.6122,.2954,1.7148;2.2147,-2.1193,-2.2259;3.4068,-1.41,-1.1382;-.0065,2.4162,1.2956;1.429,3.1495,.5689;-2.4806,-1.6809,-1.8546;-4.0153,-1.0679,-2.4238;2.4578,-2.6874,.7801;1.1657,-3.3167,-.2558;2.8422,-3.7719,-.5509;-1.3748,3.0944,-.6821;-.5857,4.4845,.0613;.0607,3.813,-1.4339;-1.4876,.6155,-1.9654;-2.195,.1791,-3.51;-3.0558,1.2806,-2.4327; 0.000000 4.447832 0.000000 3.265462 7.184698 0.000000 2.079003 5.342684 1.924231 0.000000 2.985868 5.288401 3.026592 1.598587 0.000000 2.985573 4.914316 3.013226 1.603500 2.375874 0.000000 1.834344 2.762739 4.776690 3.082241 3.250653 3.424058 0.000000 2.792072 1.812447 5.540765 3.811262 4.169563 3.512540 1.513433 0.000000 3.830241 6.370346 3.415003 2.669748 1.442077 3.746312 4.199546 5.360361 0.000000 3.527704 5.327613 3.499190 2.638528 3.772963 1.440854 4.139395 3.834366 5.098970 0.000000 4.933191 1.818830 7.128419 5.204200 4.661914 4.698137 3.261448 2.822090 5.644958 5.461238 0.000000 3.650012 6.434306 3.937767 3.302753 2.465716 4.650980 4.041269 5.449198 1.508681 5.902087 5.958114 0.000000 4.733741 5.290988 4.920127 3.908671 4.695846 2.386457 4.879261 4.176891 6.087456 1.505758 5.317383 7.013254 0.000000 5.077491 2.810666 6.666346 4.801602 4.298887 3.919936 3.769928 3.206077 5.443061 4.639448 1.515098 6.120836 4.248614 0.000000 2.361165 2.973854 5.488591 3.956249 4.051036 4.485091 1.090035 2.154245 4.751121 5.156912 3.698377 4.254128 5.917152 4.530577 0.000000 2.413563 2.982478 4.790287 2.982713 2.609612 3.334579 1.088677 2.176192 3.484450 4.359421 2.829044 3.468639 5.022172 3.280926 1.753765 0.000000 2.995247 2.410988 5.171253 3.449856 3.917046 2.737624 2.167340 1.089212 5.263178 2.929871 2.989121 5.637264 3.106984 2.822615 3.068321 2.572055 0.000000 2.997999 2.350645 5.880858 4.361084 4.992968 4.122340 2.152332 1.090772 6.157483 4.125868 3.761672 6.121056 4.509239 4.185096 2.472520 3.073492 1.753360 0.000000 4.680938 6.522656 4.395071 3.512341 2.009617 4.282989 4.701411 5.776594 1.088407 5.702932 5.515738 2.150444 6.491114 5.283543 5.240951 3.804986 5.665335 6.682699 0.000000 4.344398 7.290819 2.997507 2.887478 2.074164 3.994176 5.038396 6.143963 1.091397 5.233864 6.601230 2.156665 6.296872 6.249598 5.632568 4.433357 5.937672 6.875842 1.762764 0.000000 3.031272 4.987372 3.704072 2.840712 4.152448 2.082687 3.737534 3.350813 5.455291 1.093149 5.475197 6.001597 2.151121 4.911235 4.647083 4.222477 2.612093 3.385717 6.156656 5.675722 0.000000 4.071397 6.400850 3.141805 2.928640 4.176863 2.071477 5.001729 4.851567 5.344717 1.091819 6.497930 6.202190 2.155327 5.631030 5.984685 5.203129 3.998966 5.078342 6.015651 5.255026 1.768111 0.000000 4.648782 2.418255 6.806088 4.912448 4.140341 4.718549 2.989596 3.087939 4.915894 5.698330 1.090755 5.104281 5.798055 2.159154 3.314077 2.295126 3.400353 4.082140 4.730240 5.937009 5.729800 6.670110 0.000000 5.983096 2.337750 8.208984 6.285420 5.663924 5.741986 4.254066 3.750647 6.562417 6.463813 1.091389 6.844507 6.178586 2.154388 4.540378 3.833111 3.960472 4.577728 6.321180 7.540438 6.484047 7.508814 1.747960 0.000000 3.198207 6.655557 3.404523 3.114509 2.832213 4.646413 4.027210 5.451073 2.169981 5.723199 6.453515 1.089549 6.985773 6.624266 4.187840 3.734969 5.662320 5.956102 3.068879 2.492524 5.690741 5.930608 5.686975 7.401952 0.000000 3.510368 5.668115 4.631481 3.609197 2.712973 4.798584 3.445782 4.888485 2.164476 6.050740 5.223308 1.090274 7.055345 5.616056 3.495799 2.816062 5.239063 5.586017 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0.3135514 0.2686372 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 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= 454 RedAO= T EigKep= 1.64D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 460 459 460 460 460 MxSgAt= 33 MxSgA2= 33. 1 1.07135989e+00 -5.68552082e-01 8.13288734e-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 16 16 16 15 8 8 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 0.000004768 -0.004215123 0.011796071 -0.010520303 -0.000880673 0.003565005 0.015506781 0.003798460 0.005382180 -0.005084403 -0.000503461 -0.001614296 -0.005808880 0.002527541 -0.004502115 -0.002464448 -0.001432545 -0.007211407 -0.002368008 -0.004497262 -0.002957515 0.003026267 0.005280511 0.003099495 0.007545513 -0.008340742 -0.004767052 -0.001980294 0.010287391 0.005839421 0.000481626 -0.003326722 -0.006288998 -0.000304781 -0.003309484 0.002470553 -0.002822871 0.002006579 -0.001597003 0.003030491 0.002885128 -0.001942541 0.000199297 -0.000791171 0.001109555 0.001552622 0.000764686 -0.000620719 0.000676337 -0.000079691 -0.000984658 -0.000851642 -0.000092205 0.000805239 -0.001161717 0.000591367 -0.001024250 0.000391299 0.001213989 0.000372812 -0.000522684 -0.001650810 -0.000021177 0.001200468 -0.000297838 -0.000663199 0.000993204 -0.000870339 0.000900359 -0.001502632 -0.000053889 0.000004263 0.000039037 0.000965477 0.001238634 -0.002015319 0.000684627 -0.000469089 0.001714671 -0.001570456 -0.000902850 -0.000630368 -0.001821689 -0.000116903 -0.000178399 0.001919256 0.001492558 0.001539224 -0.000576462 -0.001616313 0.001322667 0.000434115 0.001465480 0.000295732 -0.000853372 -0.002299923 -0.001303255 0.001804806 0.000058381 0.015506781 0.003565087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2003.03099764553 -2003.03099795241 -0.000000306884 -2003.03099795419 -0.000000001774 -2003.03099795588 -0.000000001690 -2003.03099795597 -0.000000000092 -2003.03099795593 0.000000000042 -2003.03099795604 -0.000000000110 -2003.03099796 7 1.998678140404e+03 -7.862728500937e+03 2.299810283455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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) PT143257.400S 2024-09-19T14:18:21.000 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 S S S P O O 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 0.442885 -0.003979 -0.185597 -0.461966 -0.046155 0.010176 -0.787686 -0.182312 -0.181802 -0.265003 -0.289344 -0.530446 -0.556136 -0.629387 0.238151 0.245762 0.224798 0.220845 0.188667 0.199069 0.208798 0.211493 0.209194 0.203054 0.191832 0.168645 0.168177 0.165189 0.168976 0.168049 0.162378 0.159243 0.164433 -0.00000 -88.86342 -88.83707 -88.81619 -77.19603 -19.16476 -19.16369 -10.23263 -10.23169 -10.20907 -10.19692 -10.19138 -10.16069 -10.16043 -10.15458 -7.94994 -7.92307 -7.90406 -6.67827 -5.91354 -5.90985 -5.90417 -5.88694 -5.88332 -5.87698 -5.86843 -5.86087 -5.86052 -4.84033 -4.84013 -4.83829 -1.08724 -1.04342 -0.82788 -0.80008 -0.77999 -0.75925 -0.74422 -0.72103 -0.66873 -0.65284 -0.62343 -0.62028 -0.57259 -0.56609 -0.52728 -0.50651 -0.48557 -0.47723 -0.47460 -0.45312 -0.43615 -0.42516 -0.42008 -0.41457 -0.40892 -0.40046 -0.38695 -0.38539 -0.38219 -0.38014 -0.37494 -0.36107 -0.35677 -0.35487 -0.33882 -0.33209 -0.31696 -0.30609 -0.30352 -0.27615 -0.25542 -0.24978 -0.22692 -0.01949 -0.00611 0.00692 0.01038 0.01451 0.01609 0.02325 0.02555 0.02852 0.03289 0.03899 0.03975 0.04271 0.04802 0.05380 0.06087 0.06345 0.06549 0.06917 0.07492 0.07839 0.08283 0.08611 0.08821 0.09226 0.09297 0.09911 0.10172 0.10668 0.10851 0.10981 0.11249 0.11596 0.11711 0.12177 0.12423 0.12901 0.13335 0.13662 0.14145 0.14663 0.15125 0.15174 0.15560 0.16129 0.16444 0.16721 0.17422 0.17780 0.17932 0.18074 0.18751 0.19092 0.19508 0.20148 0.20271 0.20672 0.21083 0.21542 0.22170 0.22532 0.22732 0.22854 0.23255 0.23787 0.24191 0.24682 0.25113 0.25714 0.26201 0.26474 0.27053 0.27634 0.28243 0.28909 0.29558 0.30315 0.30949 0.31022 0.31732 0.31947 0.32787 0.33105 0.33855 0.33991 0.34813 0.34864 0.35657 0.35877 0.36129 0.36487 0.36765 0.37279 0.38400 0.39166 0.39560 0.40815 0.41559 0.41966 0.42705 0.42787 0.43372 0.45546 0.46602 0.47102 0.48167 0.49065 0.50367 0.51410 0.52563 0.53221 0.53600 0.55110 0.55729 0.56284 0.56800 0.57947 0.58605 0.59825 0.61026 0.61810 0.63457 0.64006 0.64378 0.65224 0.66114 0.66787 0.67447 0.67526 0.68473 0.69056 0.69738 0.70071 0.70717 0.71043 0.71588 0.72681 0.73352 0.73826 0.74051 0.74604 0.75331 0.75660 0.76964 0.77777 0.78953 0.79977 0.81883 0.82674 0.83477 0.84666 0.85383 0.86914 0.87317 0.87716 0.88754 0.89288 0.89611 0.90123 0.92156 0.92925 0.93579 0.94364 0.95611 0.96128 0.97505 0.99853 1.01775 1.03305 1.03837 1.04281 1.05987 1.07704 1.08778 1.09228 1.10743 1.12491 1.13811 1.15385 1.16466 1.17220 1.20078 1.22296 1.23461 1.24854 1.26985 1.27513 1.28163 1.29491 1.31759 1.35393 1.36604 1.37106 1.41162 1.46970 1.47700 1.49125 1.50313 1.51785 1.52979 1.53874 1.54595 1.55147 1.55538 1.57084 1.57657 1.58375 1.59296 1.59773 1.60483 1.61113 1.61977 1.62525 1.62981 1.63579 1.64929 1.65335 1.66000 1.66808 1.66996 1.67643 1.68532 1.68625 1.69838 1.70709 1.71415 1.72450 1.73887 1.74309 1.74960 1.75660 1.76650 1.78457 1.79566 1.80247 1.80643 1.82075 1.84898 1.86249 1.86475 1.87002 1.87795 1.88954 1.89652 1.90320 1.94247 1.96594 1.98664 1.99783 2.02823 2.03343 2.04682 2.05047 2.07593 2.07910 2.09539 2.12165 2.12635 2.12699 2.14344 2.15507 2.18127 2.19736 2.20526 2.21599 2.26002 2.28242 2.29954 2.32831 2.33318 2.34217 2.35362 2.37250 2.47023 2.47499 2.48204 2.48496 2.49724 2.49985 2.50011 2.52523 2.52929 2.56117 2.57309 2.57775 2.57962 2.59503 2.60437 2.61062 2.61610 2.62850 2.63416 2.65278 2.65477 2.66596 2.67237 2.69906 2.71941 2.72675 2.74304 2.75850 2.78983 2.81499 2.81865 2.82440 2.83395 2.85160 2.86306 2.88353 2.90067 2.90755 2.91494 2.92472 2.94045 2.97536 3.00129 3.03178 3.08019 3.11780 3.14716 3.15849 3.18098 3.25788 3.28295 3.30848 3.32713 3.35235 3.44675 3.74366 3.77998 3.78884 3.81383 3.81507 3.82538 3.82715 3.82905 3.83036 3.83095 3.85008 4.00129 4.00780 4.11126 4.18482 4.23481 4.23753 5.08474 5.12569 5.13357 5.16977 5.44124 5.52442 7.16757 7.92206 7.95495 7.97975 13.92253 13.98611 14.01281 17.34671 17.35405 17.36678 17.36789 17.44565 17.45491 17.48226 17.49436 17.51742 23.84373 23.84842 23.86104 23.87898 23.89142 23.97921 24.00271 24.00825 49.90867 49.92350 163.29903 189.10734 189.13045 189.17275 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 S S S P O O 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 0.400148 0.036860 -0.220819 -0.498529 -0.026321 -0.041988 -0.725147 -0.222083 -0.254692 -0.173688 -0.269078 -0.486237 -0.559511 -0.658721 0.238992 0.237697 0.234382 0.224008 0.212464 0.214422 0.214690 0.208141 0.206126 0.200960 0.164843 0.168138 0.172647 0.168676 0.170817 0.170881 0.165161 0.162271 0.164490 -0.00000 1.45810961e+00 -5.40547590e-01 2.94050122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7061 -1.3739 0.7474 4.0227 -146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018 -25.3530 23.5771 1.7759 -1.0025 1.7159 -1.1018 26.2416 -3.7409 4.3919 -15.7557 -19.2736 32.8181 14.9854 -0.9194 14.8280 -4.0314 -3885.1277 -1696.3646 -1101.7278 -42.6712 95.3125 13.3315 -1.1446 -27.9396 -4.6622 -895.5124 -789.1198 -497.1482 -23.0918 -16.0008 5.5789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2003.030998 2.759E-9 2.198E-6 -16.6026422,14.7104333,1.8922089,-7.8842047,-3.9133573,3.1175244 C01 [X(C8H19O2P1S3)] -1.2029237 -0.7565019 -0.6967211 -0.000000318 0.000002807 0.000000321 -0.000000802 0.000001166 -0.000004641 -0.000004046 0.000001335 0.000002824 -0.000000653 0.000000457 0.000001559 0.000001057 -0.000000704 0.000003596 0.000002472 -0.000003063 0.000002110 -0.000005173 0.000000172 -0.000000213 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5536,-.2279,2.1044;-3.4235,-.671,.0337;3.3952,1.0526,.8663;1.5808,.495,.3989;1.4021,-.6206,-.7483;.6511,1.5922,-.3284;-.9681,-.9683,1.3276;-2.0196,.0686,.9581;2.0636,-1.9263,-.6754;.3749,2.8997,.2684;-2.6126,-1.1228,-1.5611;1.3676,-2.8278,-1.6673;-.6229,3.5934,-.6289;-1.9829,.0427,-2.3145;-1.3424,-1.661,2.0827;-.6379,-1.5482,.4679;-1.5956,.8704,.359;-2.458,.5117,1.8538;3.1182,-1.783,-.9177;1.9795,-2.3117,.3437;-.0281,2.7458,1.2726;1.3146,3.4511,.3384;-1.8774,-1.9079,-1.3733;-3.4228,-1.57,-2.1419;.3124,-2.9445,-1.4093;1.4426,-2.4224,-2.679;1.8419,-3.8127,-1.6525;-1.5545,3.0262,-.6879;-.8432,4.5831,-.22;-.2183,3.7168,-1.6361;-1.1456,.4761,-1.766;-1.598,-.3138,-3.2756;-2.7142,.8314,-2.51; Gaussian 16 GINC-CIBELES07 ALCAMI Optimization Disulfoton CONF909 water EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5536,-.2279,2.1044;-3.4235,-.671,.0337;3.3952,1.0526,.8663;1.5808,.495,.3989;1.4021,-.6206,-.7483;.6511,1.5922,-.3284;-.9681,-.9683,1.3276;-2.0196,.0686,.9581;2.0636,-1.9263,-.6754;.3749,2.8997,.2684;-2.6126,-1.1228,-1.5611;1.3676,-2.8278,-1.6673;-.6229,3.5934,-.6289;-1.9829,.0427,-2.3145;-1.3424,-1.661,2.0827;-.6379,-1.5482,.4679;-1.5956,.8704,.359;-2.458,.5117,1.8538;3.1182,-1.783,-.9177;1.9795,-2.3117,.3437;-.0281,2.7458,1.2726;1.3146,3.4511,.3384;-1.8774,-1.9079,-1.3733;-3.4228,-1.57,-2.1419;.3124,-2.9445,-1.4093;1.4426,-2.4224,-2.679;1.8419,-3.8127,-1.6525;-1.5545,3.0262,-.6879;-.8432,4.5831,-.22;-.2183,3.7168,-1.6361;-1.1456,.4761,-1.766;-1.598,-.3138,-3.2756;-2.7142,.8314,-2.51; Optimization Disulfoton CONF909 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 0 1 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 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1182 1.862 1.8365 1.8452 1.9549 1.6102 1.6115 1.4654 1.4636 1.5223 1.0909 1.0884 1.087 1.0912 1.5103 1.0916 1.0928 1.5105 1.093 1.0919 1.5239 1.0919 1.0927 1.0926 1.0925 1.0933 1.0923 1.0933 1.0925 1.0908 1.095 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.306 101.4001 110.7878 106.4645 108.4196 118.0949 116.6912 94.9458 122.1264 122.2158 113.2609 104.1315 107.0715 111.3139 112.3819 108.2068 112.0813 108.5282 105.6409 111.5189 110.7853 108.0318 106.9251 107.9431 109.0204 112.2003 111.4983 109.1274 107.022 108.5717 108.3563 111.5231 112.0044 109.2367 114.9395 108.8676 103.5172 110.8974 110.8931 107.2366 110.7211 110.7966 109.2037 108.9433 108.6381 108.4812 110.9177 109.0674 110.7905 108.5691 108.9416 108.4929 111.8663 109.2828 111.3297 107.5128 108.4655 108.2458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -169.7348 -40.1324 61.0059 -79.0998 159.822 45.3427 -68.368 55.2354 170.8841 -58.9592 66.1146 179.9568 -70.1336 55.1262 178.994 69.3259 -56.5564 178.5135 163.7459 -75.3445 43.0762 -174.8438 -54.3381 64.1965 173.8475 51.9384 -68.4303 -69.2177 168.8732 48.5045 52.3415 -69.5675 170.0637 -61.1335 59.8604 179.2898 -179.297 -58.3031 61.1263 57.9438 178.9377 -61.6329 61.2578 -179.2162 -59.862 -57.3485 62.1774 -178.4683 179.8747 -60.5993 58.7549 65.3071 -175.7511 -56.2325 -58.7002 60.2416 179.7602 -177.7292 -58.7874 60.7312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00241 0.00268 0.00286 0.00316 0.00452 0.00515 0.00829 0.00866 0.01165 0.01752 0.03797 0.03947 0.04233 0.04310 0.04314 0.04402 0.04422 0.04438 0.04461 0.04505 0.04564 0.04647 0.04735 0.05185 0.06257 0.06385 0.06708 0.08893 0.09033 0.09220 0.09269 0.09415 0.10219 0.10695 0.10928 0.11300 0.11837 0.12138 0.12174 0.12349 0.12389 0.12493 0.13096 0.13213 0.13880 0.13953 0.14138 0.14466 0.16094 0.16434 0.16471 0.16497 0.16650 0.17395 0.17531 0.18146 0.22268 0.22927 0.23346 0.24216 0.24449 0.25748 0.26170 0.27278 0.28104 0.29791 0.30197 0.31536 0.31828 0.33025 0.33158 0.33183 0.33278 0.33388 0.33558 0.33567 0.33627 0.33679 0.33804 0.33926 0.33964 0.34218 0.34255 0.34335 0.34423 0.34833 0.34846 0.35174 0.35888 0.38618 0.43086 0.61974 Angle between quadratic step and forces= 73.34 degrees. 1 2 0.00042139 0.00000008 0.00000005 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 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 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 4.00279 3.51867 3.47046 3.48697 3.69422 3.04280 3.04527 2.76929 2.76571 2.87670 2.06157 2.05668 2.05414 2.06215 2.85400 2.06274 2.06507 2.85447 2.06542 2.06337 2.87984 2.06339 2.06481 2.06463 2.06456 2.06595 2.06406 2.06600 2.06449 2.06133 2.06919 2.06587 1.76812 1.76976 1.93361 1.85816 1.89228 2.06114 2.03665 1.65712 2.13151 2.13307 1.97678 1.81744 1.86875 1.94279 1.96143 1.88856 1.95619 1.89417 1.84378 1.94637 1.93357 1.88551 1.86620 1.88396 1.90276 1.95826 1.94601 1.90463 1.86789 1.89493 1.89117 1.94644 1.95485 1.90654 2.00607 1.90010 1.80672 1.93552 1.93545 1.87163 1.93245 1.93376 1.90596 1.90142 1.89609 1.89335 1.93588 1.90359 1.93366 1.89489 1.90139 1.89356 1.95243 1.90734 1.94307 1.87645 1.89308 1.88925 -2.96243 -0.70044 1.06475 -1.38055 2.78942 0.79138 -1.19325 0.96404 2.98249 -1.02903 1.15392 3.14084 -1.22406 0.96213 3.12403 1.20997 -0.98710 3.11565 2.85791 -1.31501 0.75182 -3.05160 -0.94838 1.12044 3.03421 0.90650 -1.19433 -1.20808 2.94739 0.84656 0.91353 -1.21418 2.96817 -1.06698 1.04476 3.12920 -3.12932 -1.01758 1.06686 1.01131 3.12305 -1.07570 1.06915 -3.12791 -1.04479 -1.00092 1.08520 -3.11486 3.13941 -1.05766 1.02547 1.13982 -3.06744 -0.98144 -1.02451 1.05141 3.13741 -3.10196 -1.02603 1.05996 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00014 0.00012 0.00013 0.00015 0.00014 0.00044 0.00043 0.00043 0.00005 0.00005 0.00005 -0.00017 -0.00017 -0.00015 -0.00017 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00008 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00015 -0.00014 -0.00015 -0.00023 -0.00023 -0.00023 0.00011 0.00014 0.00012 0.00013 0.00015 0.00014 0.00044 0.00043 0.00043 0.00005 0.00005 0.00005 -0.00017 -0.00017 -0.00015 -0.00017 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 4.00278 3.51869 3.47047 3.48697 3.69421 3.04280 3.04526 2.76928 2.76571 2.87670 2.06157 2.05668 2.05414 2.06215 2.85399 2.06274 2.06507 2.85447 2.06542 2.06337 2.87984 2.06339 2.06481 2.06463 2.06456 2.06595 2.06406 2.06600 2.06449 2.06132 2.06919 2.06587 1.76812 1.76975 1.93362 1.85817 1.89227 2.06116 2.03662 1.65711 2.13153 2.13307 1.97678 1.81744 1.86874 1.94279 1.96144 1.88856 1.95618 1.89417 1.84380 1.94639 1.93356 1.88550 1.86620 1.88398 1.90275 1.95824 1.94603 1.90464 1.86789 1.89494 1.89117 1.94644 1.95485 1.90654 2.00606 1.90009 1.80673 1.93554 1.93545 1.87163 1.93247 1.93376 1.90596 1.90142 1.89608 1.89335 1.93588 1.90359 1.93366 1.89490 1.90139 1.89355 1.95243 1.90735 1.94306 1.87646 1.89308 1.88924 -2.96251 -0.70049 1.06470 -1.38057 2.78940 0.79136 -1.19340 0.96390 2.98234 -1.02926 1.15369 3.14061 -1.22395 0.96228 3.12416 1.21010 -0.98695 3.11579 2.85835 -1.31458 0.75225 -3.05155 -0.94833 1.12049 3.03404 0.90633 -1.19449 -1.20824 2.94723 0.84641 0.91337 -1.21434 2.96802 -1.06693 1.04482 3.12925 -3.12928 -1.01753 1.06690 1.01134 3.12310 -1.07566 1.06917 -3.12788 -1.04476 -1.00090 1.08524 -3.11483 3.13942 -1.05763 1.02549 1.13985 -3.06740 -0.98141 -1.02448 1.05146 3.13744 -3.10193 -1.02600 1.05999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001565 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.589369e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1182 1.862 1.8365 1.8452 1.9549 1.6102 1.6115 1.4654 1.4636 1.5223 1.0909 1.0884 1.087 1.0912 1.5103 1.0916 1.0928 1.5105 1.093 1.0919 1.5239 1.0919 1.0927 1.0926 1.0925 1.0933 1.0923 1.0933 1.0925 1.0908 1.095 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 101.306 101.4001 110.7878 106.4645 108.4196 118.0949 116.6912 94.9458 122.1264 122.2158 113.2609 104.1315 107.0715 111.3139 112.3819 108.2068 112.0813 108.5282 105.6409 111.5189 110.7853 108.0318 106.9251 107.9431 109.0204 112.2003 111.4983 109.1274 107.022 108.5717 108.3563 111.5231 112.0044 109.2367 114.9395 108.8676 103.5172 110.8974 110.8931 107.2366 110.7211 110.7966 109.2037 108.9433 108.6381 108.4812 110.9177 109.0674 110.7905 108.5691 108.9416 108.4929 111.8663 109.2828 111.3297 107.5128 108.4655 108.2458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -169.7348 -40.1324 61.0059 -79.0998 159.822 45.3427 -68.368 55.2354 170.8841 -58.9592 66.1146 179.9568 -70.1336 55.1262 178.994 69.3259 -56.5564 178.5135 163.7459 -75.3445 43.0762 -174.8438 -54.3381 64.1965 173.8475 51.9384 -68.4303 -69.2177 168.8732 48.5045 52.3415 -69.5675 170.0637 -61.1335 59.8604 179.2898 -179.297 -58.3031 61.1263 57.9438 178.9377 -61.6329 61.2578 -179.2162 -59.862 -57.3485 62.1774 -178.4683 179.8747 -60.5993 58.7549 65.3071 -175.7511 -56.2325 -58.7002 60.2416 179.7602 -177.7292 -58.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 468 A 454 A 454 712 468 73 73 1561.2419422439 33 33 33 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 -0.0411283942 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.505760 0.000000 3.353740 7.082323 0.000000 2.118187 5.151295 1.954898 0.000000 3.002117 4.888872 3.062524 1.610180 0.000000 3.039855 4.674984 3.041157 1.611488 2.374232 0.000000 1.862001 2.791403 4.830615 3.082243 3.169886 3.452487 0.000000 2.832522 1.836489 5.504245 3.668382 3.885253 3.332971 1.522282 0.000000 3.590567 5.673338 3.608830 2.692554 1.465443 3.807237 3.757737 4.829093 0.000000 3.631072 5.218490 3.590512 2.693242 3.805474 1.463553 4.229221 3.771470 5.199261 0.000000 4.925568 1.845223 6.835025 4.903310 4.126801 4.420601 3.327551 2.849063 4.826637 5.333994 0.000000 4.652736 5.522648 5.058391 3.918587 2.391039 4.673534 4.228749 5.172491 1.510269 6.126657 4.331292 0.000000 4.843225 5.144662 4.983564 3.938505 4.676828 2.391232 4.975467 4.110123 6.138859 1.510521 5.202854 6.802296 0.000000 5.102352 2.845822 6.329398 4.501832 3.788300 3.644641 3.913665 3.272920 4.789294 4.515828 1.523947 4.459157 4.159145 0.000000 2.376779 3.083745 5.593591 4.003563 4.077921 4.513334 1.090935 2.171346 4.390670 5.200034 3.896109 4.771531 5.956369 4.758967 0.000000 2.416894 2.952579 4.815507 3.016975 2.549778 3.486780 1.088350 2.182562 2.957698 4.566115 2.863016 3.196573 5.257287 3.475854 1.765388 0.000000 2.978610 2.413085 5.019887 3.198756 3.526483 2.457874 2.170910 1.087003 4.720312 2.830014 2.948452 5.153939 3.055572 2.825348 3.072995 2.603655 0.000000 3.111156 2.375736 5.960493 4.292832 4.791014 3.949095 2.164984 1.091244 5.725833 4.029966 3.789027 6.179425 4.362049 4.221432 2.453096 3.078470 1.762597 0.000000 4.257796 6.703419 3.361482 3.047339 2.079569 4.222034 4.733136 5.774413 1.091554 5.555165 5.804457 2.172139 6.556220 5.595117 5.377174 4.010391 5.557944 6.636305 0.000000 3.078246 5.655098 3.687256 2.835431 2.094166 4.178088 3.385361 4.694214 1.092789 5.453326 5.111593 2.164431 6.525919 5.320646 3.805540 2.729258 4.786168 5.472011 1.779717 0.000000 3.142181 4.973801 3.840767 2.901403 4.178895 2.086985 3.831587 3.351474 5.477109 1.092972 5.447493 6.454165 2.165099 4.898548 4.669444 4.411188 2.609428 3.351573 5.933545 5.520137 0.000000 4.151285 6.287709 3.218762 2.968681 4.215224 2.083441 5.071516 4.789837 5.523167 1.091888 6.320727 6.591692 2.170212 5.434101 6.019649 5.368701 3.889772 5.016862 5.676842 5.801053 1.781345 0.000000 4.563663 2.429030 6.448302 4.568744 3.578105 4.442475 3.000806 3.059825 4.002314 5.557040 1.091899 3.385604 5.691408 2.168349 3.505861 2.248481 3.286245 4.075082 5.017876 4.241031 5.663773 6.468276 0.000000 5.970283 2.353985 7.900157 5.979579 5.111094 5.466698 4.292454 3.776785 5.690152 6.341122 1.092651 4.975442 6.065438 2.168862 4.709889 3.816660 3.943165 4.607623 6.657993 5.992707 6.466026 7.335360 1.758745 0.000000 4.448030 4.605210 5.537080 4.087646 2.650460 4.675978 3.610521 4.485727 2.154584 6.080565 3.449221 1.092555 6.650396 3.874387 4.071819 2.525173 4.617486 5.501689 3.076316 2.500559 6.299929 6.705501 2.422970 4.046889 0.000000 5.337391 5.839986 5.334509 4.243063 2.641095 4.718962 4.896819 5.605412 2.155500 6.176687 4.402677 1.092520 6.682704 4.235979 5.568639 3.872421 5.413224 6.661095 2.513710 3.072016 6.670013 6.604507 3.604427 4.968647 1.778276 0.000000 5.350253 6.359095 5.694525 4.778332 3.346628 5.690659 4.986746 6.065547 2.135957 7.134249 5.204469 1.093256 7.872244 5.470923 5.359211 3.971545 6.147696 7.034472 2.507696 2.501339 7.420744 7.550141 4.187973 5.743359 1.775485 1.773709 0.000000 4.778101 4.205182 5.550669 4.173425 4.695154 2.655199 4.512424 3.416596 6.133296 2.157031 4.369870 6.615619 1.092253 3.425010 5.448945 4.806392 2.396896 3.687713 6.709296 6.484278 2.500425 3.076643 4.991949 5.170108 6.297217 6.529458 7.696475 0.000000 5.522602 5.859023 5.622112 4.792757 5.692034 3.345155 5.764372 4.811679 7.143412 2.134457 6.122573 7.867840 1.093280 5.128488 6.673820 6.173194 3.832138 4.846012 7.530330 7.471466 2.503517 2.499847 6.673300 6.943278 7.708092 7.768408 8.930304 1.774491 0.000000 5.490725 5.684562 5.139802 4.213965 4.714570 2.641972 5.594226 4.825318 6.162311 2.155616 5.399914 6.734026 1.092481 4.131932 6.634260 5.685348 3.738877 5.240975 6.472694 6.715084 3.072430 2.513859 5.870146 6.202801 6.686247 6.444797 7.806225 1.777979 1.773828 0.000000 4.285204 3.121509 5.280130 3.481337 2.954525 2.557384 3.418776 2.889757 4.154450 3.510551 2.179568 4.152270 3.359097 1.090806 4.406600 3.057096 2.207605 3.850528 4.899271 4.689179 3.953929 4.396815 2.524547 3.084451 3.735441 3.991689 5.227954 2.798627 4.398729 3.373199 0.000000 5.794973 3.796247 6.629816 4.925486 3.934720 4.168610 4.691980 4.271812 4.771614 5.174800 2.150224 4.207308 4.818950 1.094969 5.530942 4.056996 3.822646 5.266116 5.473658 5.467096 5.701977 5.976598 2.497572 2.488641 3.748749 3.747982 5.168115 4.225358 5.821200 4.564757 1.762853 0.000000 5.752679 3.038171 6.983761 5.198179 4.707012 4.082061 4.584182 3.618273 5.813572 4.641042 2.174738 5.546233 3.942175 1.093213 5.402417 4.340643 3.079531 4.382957 6.586910 6.328735 5.018784 5.586417 3.081571 2.530706 4.962772 5.281560 6.562071 3.079280 4.777033 3.913869 1.772109 1.773031 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.811,-.0428,-1.9815;3.5157,.1633,-.7408;-3.5313,.1981,-.0348;-1.5823,.0478,-.0108;-.9266,-1.1838,.7929;-.7785,1.1858,.7988;.9644,-.5014,-1.6579;1.8211,.68,-1.2248;-1.2904,-2.5763,.5172;-.9249,2.61,.4952;3.1805,-.7811,.8086;-.2211,-3.4418,1.1405;.0672,3.3509,1.3604;2.4893,.0146,1.9093;1.3098,-.9151,-2.6064;.9583,-1.3015,-.9201;1.3717,1.2143,-.3916;1.9522,1.3854,-2.0471;-2.2746,-2.7592,.9524;-1.3442,-2.7229,-.5644;-.7217,2.762,-.5679;-1.9544,2.9034,.7103;2.6095,-1.6777,.559;4.1729,-1.1077,1.1283;.7546,-3.2305,.6966;-.1645,-3.2725,2.2184;-.4635,-4.4936,.9672;1.09,3.0426,1.1324;-.0238,4.4236,1.1699;-.1302,3.1691,2.4194;1.4809,.315,1.6215;2.4045,-.6075,2.8064;3.0575,.9122,2.1678; 0.5156066 0.3135514 0.2686372 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= 454 RedAO= T EigKep= 1.64D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 460 459 460 460 460 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03099795602 -2003.03099796 1 1.998678141644e+03 -7.862728500570e+03 2.299810281848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 860000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 2.12D+02 3.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 3.75D+01 7.35D-01. 99 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 5.83D-01 7.39D-02. 99 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 3.95D-03 6.54D-03. 99 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 2.84D-05 4.58D-04. 78 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 5.77D-08 1.59D-05. 20 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 7.74D-11 7.56D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.00D-09 XBig12= 1.04D-13 3.67D-08. 1 vectors produced by pass 8 Test12= 2.78D-14 1.00D-09 XBig12= 1.37D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 597 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.213 -6.137 249.402 -6.915 -2.653 255.322 327.139 -8.756 248.704 -7.323 -4.755 269.466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17796.400S 2024-09-19T14:55:36.000 -88.86342 -88.83707 -88.81619 -77.19603 -19.16476 -19.16369 -10.23263 -10.23169 -10.20907 -10.19692 -10.19138 -10.16069 -10.16043 -10.15458 -7.94994 -7.92307 -7.90406 -6.67827 -5.91354 -5.90985 -5.90417 -5.88694 -5.88332 -5.87698 -5.86843 -5.86087 -5.86052 -4.84033 -4.84013 -4.83829 -1.08724 -1.04342 -0.82788 -0.80008 -0.77999 -0.75925 -0.74422 -0.72103 -0.66873 -0.65284 -0.62343 -0.62028 -0.57259 -0.56609 -0.52728 -0.50651 -0.48557 -0.47723 -0.47460 -0.45312 -0.43615 -0.42516 -0.42008 -0.41457 -0.40892 -0.40046 -0.38695 -0.38539 -0.38219 -0.38014 -0.37494 -0.36107 -0.35677 -0.35487 -0.33882 -0.33209 -0.31696 -0.30609 -0.30352 -0.27615 -0.25542 -0.24978 -0.22692 -0.01949 -0.00611 0.00692 0.01038 0.01451 0.01609 0.02325 0.02555 0.02852 0.03289 0.03899 0.03975 0.04271 0.04802 0.05380 0.06087 0.06345 0.06549 0.06917 0.07492 0.07839 0.08283 0.08611 0.08821 0.09226 0.09297 0.09911 0.10172 0.10668 0.10851 0.10981 0.11249 0.11596 0.11711 0.12177 0.12423 0.12901 0.13335 0.13662 0.14145 0.14663 0.15125 0.15174 0.15560 0.16129 0.16444 0.16721 0.17422 0.17780 0.17932 0.18074 0.18751 0.19092 0.19508 0.20148 0.20271 0.20672 0.21083 0.21542 0.22170 0.22532 0.22732 0.22854 0.23255 0.23787 0.24191 0.24682 0.25113 0.25714 0.26201 0.26474 0.27053 0.27634 0.28243 0.28909 0.29558 0.30315 0.30949 0.31022 0.31732 0.31947 0.32787 0.33105 0.33855 0.33991 0.34813 0.34864 0.35657 0.35877 0.36129 0.36487 0.36765 0.37279 0.38400 0.39166 0.39560 0.40815 0.41559 0.41966 0.42705 0.42787 0.43372 0.45546 0.46602 0.47102 0.48167 0.49065 0.50367 0.51410 0.52563 0.53221 0.53600 0.55110 0.55729 0.56284 0.56800 0.57947 0.58605 0.59825 0.61026 0.61810 0.63457 0.64006 0.64378 0.65224 0.66114 0.66787 0.67447 0.67526 0.68473 0.69056 0.69738 0.70071 0.70717 0.71043 0.71588 0.72681 0.73352 0.73826 0.74051 0.74604 0.75331 0.75660 0.76964 0.77777 0.78953 0.79977 0.81883 0.82674 0.83477 0.84666 0.85383 0.86914 0.87317 0.87716 0.88754 0.89288 0.89611 0.90123 0.92156 0.92925 0.93579 0.94364 0.95611 0.96128 0.97505 0.99853 1.01775 1.03305 1.03837 1.04281 1.05987 1.07704 1.08778 1.09228 1.10743 1.12491 1.13811 1.15385 1.16466 1.17220 1.20078 1.22296 1.23461 1.24854 1.26985 1.27513 1.28163 1.29491 1.31759 1.35393 1.36604 1.37106 1.41162 1.46970 1.47700 1.49125 1.50313 1.51785 1.52979 1.53874 1.54595 1.55147 1.55538 1.57084 1.57657 1.58375 1.59296 1.59773 1.60483 1.61113 1.61977 1.62525 1.62981 1.63579 1.64929 1.65335 1.66000 1.66808 1.66996 1.67643 1.68532 1.68625 1.69838 1.70709 1.71415 1.72450 1.73887 1.74309 1.74960 1.75660 1.76650 1.78457 1.79566 1.80247 1.80643 1.82075 1.84898 1.86249 1.86475 1.87002 1.87795 1.88954 1.89652 1.90320 1.94247 1.96594 1.98664 1.99783 2.02823 2.03343 2.04682 2.05047 2.07593 2.07910 2.09539 2.12165 2.12635 2.12699 2.14344 2.15507 2.18127 2.19736 2.20526 2.21599 2.26002 2.28242 2.29954 2.32831 2.33318 2.34217 2.35362 2.37250 2.47023 2.47499 2.48204 2.48496 2.49724 2.49985 2.50011 2.52523 2.52929 2.56117 2.57309 2.57775 2.57962 2.59503 2.60437 2.61062 2.61610 2.62850 2.63416 2.65278 2.65477 2.66596 2.67237 2.69906 2.71941 2.72675 2.74304 2.75850 2.78983 2.81499 2.81865 2.82440 2.83395 2.85160 2.86306 2.88353 2.90067 2.90755 2.91494 2.92472 2.94045 2.97536 3.00129 3.03178 3.08019 3.11780 3.14716 3.15849 3.18098 3.25788 3.28295 3.30848 3.32713 3.35235 3.44675 3.74366 3.77998 3.78884 3.81383 3.81507 3.82538 3.82715 3.82905 3.83036 3.83095 3.85008 4.00129 4.00780 4.11126 4.18482 4.23481 4.23753 5.08474 5.12569 5.13357 5.16977 5.44124 5.52442 7.16757 7.92206 7.95495 7.97975 13.92253 13.98611 14.01281 17.34671 17.35405 17.36678 17.36789 17.44565 17.45491 17.48226 17.49436 17.51742 23.84373 23.84842 23.86104 23.87898 23.89142 23.97921 24.00271 24.00825 49.90867 49.92350 163.29903 189.10734 189.13045 189.17275 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 S S S P O O 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 0.400148 0.036860 -0.220819 -0.498529 -0.026321 -0.041988 -0.725147 -0.222083 -0.254692 -0.173687 -0.269078 -0.486237 -0.559511 -0.658721 0.238992 0.237697 0.234382 0.224008 0.212464 0.214422 0.214690 0.208141 0.206126 0.200960 0.164843 0.168138 0.172647 0.168676 0.170817 0.170881 0.165161 0.162271 0.164490 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S P O O C C C C C C C C 0.400148 0.036860 -0.220819 -0.498529 -0.026321 -0.041988 -0.248458 0.236307 0.172194 0.249143 0.138007 0.019392 -0.049138 -0.166797 -0.00000 1.45810980e+00 -5.40547454e-01 2.94050052e-01 3.10212732e+02 -6.13668810e+00 2.49402201e+02 -6.91462517e+00 -2.65271907e+00 2.55322048e+02 -15.6273 0.0021 0.0031 0.0035 4.2593 11.1308 31.3974 37.3220 42.2515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7312 37.0397 42.2245 61.5213 65.7760 77.2912 79.5752 91.3066 94.9681 140.2516 147.6600 166.0261 208.1350 223.1814 236.4245 266.1474 268.8524 273.3953 277.9073 300.2021 315.3585 325.1480 362.2468 368.8008 386.6318 467.3287 483.6477 623.2844 628.9480 660.2554 716.8789 754.4407 756.6735 787.1319 789.5098 823.5869 829.2498 931.0534 964.2995 967.4074 982.6832 1005.8494 1035.4035 1040.1533 1062.8686 1078.6751 1117.2093 1121.4531 1168.3315 1170.4652 1179.1190 1259.4608 1277.2540 1305.1244 1307.7762 1311.0053 1325.1987 1345.0840 1390.9894 1395.3196 1409.4299 1416.4556 1419.3714 1453.7564 1463.6286 1464.1593 1466.1408 1469.9557 1477.2032 1479.0408 1480.6828 1496.0145 1504.6387 1505.7862 3025.6711 3035.4456 3035.9878 3048.3859 3049.9686 3054.4733 3082.5021 3084.0817 3084.9802 3093.9875 3095.2135 3097.3756 3106.6636 3107.0040 3117.4822 3118.2832 3123.1394 3142.3725 3162.2775 2.5068 3.7613 4.2543 2.4790 3.0290 3.6084 2.6683 4.7187 2.9143 3.3890 3.1291 2.6966 3.2763 3.0928 2.6509 1.5832 1.6216 2.7008 1.4799 2.5210 4.0071 5.0838 4.5455 4.8983 5.0862 6.2218 9.1634 13.7360 4.4757 5.6636 2.2541 2.0296 2.9368 1.3868 3.2040 1.1062 1.0923 7.9114 1.6496 2.3980 1.9231 2.4005 4.2741 5.2392 1.4965 1.6542 2.0425 2.0473 1.5148 1.5183 1.0828 1.1756 1.1762 1.0963 1.0952 1.2447 1.1399 1.1805 1.2072 1.2057 1.2162 1.3118 1.3022 1.0911 1.0572 1.0510 1.0417 1.0662 1.0544 1.0579 1.0651 1.0469 1.0824 1.0829 1.0391 1.0348 1.0348 1.0576 1.0585 1.0598 1.0630 1.0953 1.0701 1.1072 1.1058 1.1035 1.1017 1.1017 1.1072 1.1075 1.1014 1.1004 1.1012 0.0014 0.0030 0.0045 0.0055 0.0077 0.0127 0.0100 0.0232 0.0155 0.0393 0.0402 0.0438 0.0836 0.0908 0.0873 0.0661 0.0691 0.1189 0.0673 0.1339 0.2348 0.3167 0.3514 0.3925 0.4480 0.8006 1.2629 3.1440 1.0431 1.4547 0.6825 0.6806 0.9907 0.5063 1.1767 0.4421 0.4425 4.0406 0.9037 1.3223 1.0941 1.4309 2.6997 3.3397 0.9961 1.1340 1.5020 1.5170 1.2183 1.2255 0.8869 1.0987 1.1305 1.1003 1.1036 1.2605 1.1794 1.2584 1.3762 1.3831 1.4235 1.5507 1.5457 1.3586 1.3343 1.3275 1.3193 1.3574 1.3556 1.3635 1.3758 1.3805 1.4439 1.4467 5.6045 5.6175 5.6198 5.7902 5.8015 5.8256 5.9508 6.1379 6.0001 6.2448 6.2418 6.2375 6.2648 6.2659 6.3397 6.3448 6.3295 6.4019 6.4883 0.2250 0.7048 2.1568 2.9606 0.8794 0.3642 7.4103 4.7953 3.3730 7.1634 4.6864 0.8698 9.7547 5.9419 1.5496 1.0550 2.2280 2.3135 3.9650 3.8588 7.4219 11.3316 32.1380 9.1660 14.1516 4.3709 138.4368 441.5771 2.8975 25.9155 5.9508 18.3344 14.7037 47.3681 344.0826 7.1106 2.8927 970.3883 16.4594 77.8442 19.5879 279.9513 1.6702 31.3044 0.5478 4.3119 4.3171 25.0981 4.7410 21.2396 19.3993 36.5502 1.4143 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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) 0 1-A -2003.030998 2.524E-9 2.198E-6 0.2712876 0.2910318 -2002.7399661 -2002.739022 -2002.809898 -16.6026457,14.7104349,1.8922108,-7.8842069,-3.9133583,3.1175243 C01 [X(C8H19O2P1S3)] -1.2029239 -0.7565018 -0.6967211 -0.9636153 -0.1623525 0.1544718 -0.2005628 -0.4388362 0.1163394 0.1028787 0.1302334 -0.4117113 -0.3254382 0.0223829 -0.0722673 0.0846804 -0.2431193 0.0321042 -0.1238979 0.0532122 -0.3484 -1.6822247 -0.3643613 -0.1607245 -0.3771583 -0.7300232 -0.0562685 -0.0426757 -0.0125322 -0.603093 3.6609308 0.3807221 0.2074744 0.4306441 2.780035 0.0487408 -0.2135879 -0.1058484 2.514596 -1.0500173 0.1136367 -0.0394074 0.2156975 -2.1157587 -0.7432015 0.1658274 -0.6578193 -1.3887295 -1.4249665 0.6621675 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5536,-.2279,2.1044;-3.4235,-.671,.0337;3.3952,1.0526,.8663;1.5808,.495,.3989;1.4021,-.6206,-.7483;.6511,1.5922,-.3284;-.9681,-.9683,1.3276;-2.0196,.0686,.9581;2.0636,-1.9263,-.6754;.3749,2.8997,.2684;-2.6126,-1.1228,-1.5611;1.3676,-2.8278,-1.6673;-.6229,3.5934,-.6289;-1.9829,.0427,-2.3145;-1.3424,-1.661,2.0827;-.6379,-1.5482,.4679;-1.5956,.8704,.359;-2.458,.5117,1.8538;3.1182,-1.783,-.9177;1.9795,-2.3117,.3437;-.0281,2.7458,1.2726;1.3146,3.4511,.3384;-1.8774,-1.9079,-1.3733;-3.4228,-1.57,-2.1419;.3124,-2.9445,-1.4093;1.4426,-2.4224,-2.679;1.8419,-3.8127,-1.6525;-1.5545,3.0262,-.6879;-.8432,4.5831,-.22;-.2183,3.7168,-1.6361;-1.1456,.4761,-1.766;-1.598,-.3138,-3.2756;-2.7142,.8314,-2.51; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5536,-.2279,2.1044;-3.4235,-.671,.0337;3.3952,1.0526,.8663;1.5808,.495,.3989;1.4021,-.6206,-.7483;.6511,1.5922,-.3284;-.9681,-.9683,1.3276;-2.0196,.0686,.9581;2.0636,-1.9263,-.6754;.3749,2.8997,.2684;-2.6126,-1.1228,-1.5611;1.3676,-2.8278,-1.6673;-.6229,3.5934,-.6289;-1.9829,.0427,-2.3145;-1.3424,-1.661,2.0827;-.6379,-1.5482,.4679;-1.5956,.8704,.359;-2.458,.5117,1.8538;3.1182,-1.783,-.9177;1.9795,-2.3117,.3437;-.0281,2.7458,1.2726;1.3146,3.4511,.3384;-1.8774,-1.9079,-1.3733;-3.4228,-1.57,-2.1419;.3124,-2.9445,-1.4093;1.4426,-2.4224,-2.679;1.8419,-3.8127,-1.6525;-1.5545,3.0262,-.6879;-.8432,4.5831,-.22;-.2183,3.7168,-1.6361;-1.1456,.4761,-1.766;-1.598,-.3138,-3.2756;-2.7142,.8314,-2.51; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Disulfoton CONF909 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 0 1 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 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 468 A 454 A 454 712 468 73 73 1561.2419422439 33 33 33 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 -0.0411283942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.505760 0.000000 3.353740 7.082323 0.000000 2.118187 5.151295 1.954898 0.000000 3.002117 4.888872 3.062524 1.610180 0.000000 3.039855 4.674984 3.041157 1.611488 2.374232 0.000000 1.862001 2.791403 4.830615 3.082243 3.169886 3.452487 0.000000 2.832522 1.836489 5.504245 3.668382 3.885253 3.332971 1.522282 0.000000 3.590567 5.673338 3.608830 2.692554 1.465443 3.807237 3.757737 4.829093 0.000000 3.631072 5.218490 3.590512 2.693242 3.805474 1.463553 4.229221 3.771470 5.199261 0.000000 4.925568 1.845223 6.835025 4.903310 4.126801 4.420601 3.327551 2.849063 4.826637 5.333994 0.000000 4.652736 5.522648 5.058391 3.918587 2.391039 4.673534 4.228749 5.172491 1.510269 6.126657 4.331292 0.000000 4.843225 5.144662 4.983564 3.938505 4.676828 2.391232 4.975467 4.110123 6.138859 1.510521 5.202854 6.802296 0.000000 5.102352 2.845822 6.329398 4.501832 3.788300 3.644641 3.913665 3.272920 4.789294 4.515828 1.523947 4.459157 4.159145 0.000000 2.376779 3.083745 5.593591 4.003563 4.077921 4.513334 1.090935 2.171346 4.390670 5.200034 3.896109 4.771531 5.956369 4.758967 0.000000 2.416894 2.952579 4.815507 3.016975 2.549778 3.486780 1.088350 2.182562 2.957698 4.566115 2.863016 3.196573 5.257287 3.475854 1.765388 0.000000 2.978610 2.413085 5.019887 3.198756 3.526483 2.457874 2.170910 1.087003 4.720312 2.830014 2.948452 5.153939 3.055572 2.825348 3.072995 2.603655 0.000000 3.111156 2.375736 5.960493 4.292832 4.791014 3.949095 2.164984 1.091244 5.725833 4.029966 3.789027 6.179425 4.362049 4.221432 2.453096 3.078470 1.762597 0.000000 4.257796 6.703419 3.361482 3.047339 2.079569 4.222034 4.733136 5.774413 1.091554 5.555165 5.804457 2.172139 6.556220 5.595117 5.377174 4.010391 5.557944 6.636305 0.000000 3.078246 5.655098 3.687256 2.835431 2.094166 4.178088 3.385361 4.694214 1.092789 5.453326 5.111593 2.164431 6.525919 5.320646 3.805540 2.729258 4.786168 5.472011 1.779717 0.000000 3.142181 4.973801 3.840767 2.901403 4.178895 2.086985 3.831587 3.351474 5.477109 1.092972 5.447493 6.454165 2.165099 4.898548 4.669444 4.411188 2.609428 3.351573 5.933545 5.520137 0.000000 4.151285 6.287709 3.218762 2.968681 4.215224 2.083441 5.071516 4.789837 5.523167 1.091888 6.320727 6.591692 2.170212 5.434101 6.019649 5.368701 3.889772 5.016862 5.676842 5.801053 1.781345 0.000000 4.563663 2.429030 6.448302 4.568744 3.578105 4.442475 3.000806 3.059825 4.002314 5.557040 1.091899 3.385604 5.691408 2.168349 3.505861 2.248481 3.286245 4.075082 5.017876 4.241031 5.663773 6.468276 0.000000 5.970283 2.353985 7.900157 5.979579 5.111094 5.466698 4.292454 3.776785 5.690152 6.341122 1.092651 4.975442 6.065438 2.168862 4.709889 3.816660 3.943165 4.607623 6.657993 5.992707 6.466026 7.335360 1.758745 0.000000 4.448030 4.605210 5.537080 4.087646 2.650460 4.675978 3.610521 4.485727 2.154584 6.080565 3.449221 1.092555 6.650396 3.874387 4.071819 2.525173 4.617486 5.501689 3.076316 2.500559 6.299929 6.705501 2.422970 4.046889 0.000000 5.337391 5.839986 5.334509 4.243063 2.641095 4.718962 4.896819 5.605412 2.155500 6.176687 4.402677 1.092520 6.682704 4.235979 5.568639 3.872421 5.413224 6.661095 2.513710 3.072016 6.670013 6.604507 3.604427 4.968647 1.778276 0.000000 5.350253 6.359095 5.694525 4.778332 3.346628 5.690659 4.986746 6.065547 2.135957 7.134249 5.204469 1.093256 7.872244 5.470923 5.359211 3.971545 6.147696 7.034472 2.507696 2.501339 7.420744 7.550141 4.187973 5.743359 1.775485 1.773709 0.000000 4.778101 4.205182 5.550669 4.173425 4.695154 2.655199 4.512424 3.416596 6.133296 2.157031 4.369870 6.615619 1.092253 3.425010 5.448945 4.806392 2.396896 3.687713 6.709296 6.484278 2.500425 3.076643 4.991949 5.170108 6.297217 6.529458 7.696475 0.000000 5.522602 5.859023 5.622112 4.792757 5.692034 3.345155 5.764372 4.811679 7.143412 2.134457 6.122573 7.867840 1.093280 5.128488 6.673820 6.173194 3.832138 4.846012 7.530330 7.471466 2.503517 2.499847 6.673300 6.943278 7.708092 7.768408 8.930304 1.774491 0.000000 5.490725 5.684562 5.139802 4.213965 4.714570 2.641972 5.594226 4.825318 6.162311 2.155616 5.399914 6.734026 1.092481 4.131932 6.634260 5.685348 3.738877 5.240975 6.472694 6.715084 3.072430 2.513859 5.870146 6.202801 6.686247 6.444797 7.806225 1.777979 1.773828 0.000000 4.285204 3.121509 5.280130 3.481337 2.954525 2.557384 3.418776 2.889757 4.154450 3.510551 2.179568 4.152270 3.359097 1.090806 4.406600 3.057096 2.207605 3.850528 4.899271 4.689179 3.953929 4.396815 2.524547 3.084451 3.735441 3.991689 5.227954 2.798627 4.398729 3.373199 0.000000 5.794973 3.796247 6.629816 4.925486 3.934720 4.168610 4.691980 4.271812 4.771614 5.174800 2.150224 4.207308 4.818950 1.094969 5.530942 4.056996 3.822646 5.266116 5.473658 5.467096 5.701977 5.976598 2.497572 2.488641 3.748749 3.747982 5.168115 4.225358 5.821200 4.564757 1.762853 0.000000 5.752679 3.038171 6.983761 5.198179 4.707012 4.082061 4.584182 3.618273 5.813572 4.641042 2.174738 5.546233 3.942175 1.093213 5.402417 4.340643 3.079531 4.382957 6.586910 6.328735 5.018784 5.586417 3.081571 2.530706 4.962772 5.281560 6.562071 3.079280 4.777033 3.913869 1.772109 1.773031 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.811,-.0428,-1.9815;3.5157,.1633,-.7408;-3.5313,.1981,-.0348;-1.5823,.0478,-.0108;-.9266,-1.1838,.7929;-.7785,1.1858,.7988;.9644,-.5014,-1.6579;1.8211,.68,-1.2248;-1.2904,-2.5763,.5172;-.9249,2.61,.4952;3.1805,-.7811,.8086;-.2211,-3.4418,1.1405;.0672,3.3509,1.3604;2.4893,.0146,1.9093;1.3098,-.9151,-2.6064;.9583,-1.3015,-.9201;1.3717,1.2143,-.3916;1.9522,1.3854,-2.0471;-2.2746,-2.7592,.9524;-1.3442,-2.7229,-.5644;-.7217,2.762,-.5679;-1.9544,2.9034,.7103;2.6095,-1.6777,.559;4.1729,-1.1077,1.1283;.7546,-3.2305,.6966;-.1645,-3.2725,2.2184;-.4635,-4.4936,.9672;1.09,3.0426,1.1324;-.0238,4.4236,1.1699;-.1302,3.1691,2.4194;1.4809,.315,1.6215;2.4045,-.6075,2.8064;3.0575,.9122,2.1678; 0.5156066 0.3135514 0.2686372 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= 454 RedAO= T EigKep= 1.64D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 460 459 460 460 460 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03099795600 -2003.03099796 1 1.998678140181e+03 -7.862728499278e+03 2.299810282018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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. PT216.200S 2024-09-19T14:56:04.000 -88.86342 -88.83707 -88.81619 -77.19603 -19.16476 -19.16369 -10.23263 -10.23169 -10.20907 -10.19692 -10.19138 -10.16069 -10.16043 -10.15458 -7.94994 -7.92307 -7.90406 -6.67827 -5.91354 -5.90985 -5.90417 -5.88694 -5.88332 -5.87698 -5.86843 -5.86087 -5.86052 -4.84033 -4.84013 -4.83829 -1.08724 -1.04342 -0.82788 -0.80008 -0.77999 -0.75925 -0.74422 -0.72103 -0.66873 -0.65284 -0.62343 -0.62028 -0.57259 -0.56609 -0.52728 -0.50651 -0.48557 -0.47723 -0.47460 -0.45312 -0.43615 -0.42516 -0.42008 -0.41457 -0.40892 -0.40046 -0.38695 -0.38539 -0.38219 -0.38014 -0.37494 -0.36107 -0.35677 -0.35487 -0.33882 -0.33209 -0.31696 -0.30609 -0.30352 -0.27615 -0.25542 -0.24978 -0.22692 -0.01949 -0.00611 0.00692 0.01038 0.01451 0.01609 0.02325 0.02555 0.02852 0.03289 0.03899 0.03975 0.04271 0.04802 0.05380 0.06087 0.06345 0.06549 0.06917 0.07492 0.07839 0.08283 0.08611 0.08821 0.09226 0.09297 0.09911 0.10172 0.10668 0.10851 0.10981 0.11249 0.11596 0.11711 0.12177 0.12423 0.12901 0.13335 0.13662 0.14145 0.14663 0.15125 0.15174 0.15560 0.16129 0.16444 0.16721 0.17422 0.17780 0.17932 0.18074 0.18751 0.19092 0.19508 0.20148 0.20271 0.20672 0.21083 0.21542 0.22170 0.22532 0.22732 0.22854 0.23255 0.23787 0.24191 0.24682 0.25113 0.25714 0.26201 0.26474 0.27053 0.27634 0.28243 0.28909 0.29558 0.30315 0.30949 0.31022 0.31732 0.31947 0.32787 0.33105 0.33855 0.33991 0.34813 0.34864 0.35657 0.35877 0.36129 0.36487 0.36765 0.37279 0.38400 0.39166 0.39560 0.40815 0.41559 0.41966 0.42705 0.42787 0.43372 0.45546 0.46602 0.47102 0.48167 0.49065 0.50367 0.51410 0.52563 0.53221 0.53600 0.55110 0.55729 0.56284 0.56800 0.57947 0.58605 0.59825 0.61026 0.61810 0.63457 0.64006 0.64378 0.65224 0.66114 0.66787 0.67447 0.67526 0.68473 0.69056 0.69738 0.70071 0.70717 0.71043 0.71588 0.72681 0.73352 0.73826 0.74051 0.74604 0.75331 0.75660 0.76964 0.77777 0.78953 0.79977 0.81883 0.82674 0.83477 0.84666 0.85383 0.86914 0.87317 0.87716 0.88754 0.89288 0.89611 0.90123 0.92156 0.92925 0.93579 0.94364 0.95611 0.96128 0.97505 0.99853 1.01775 1.03305 1.03837 1.04281 1.05987 1.07704 1.08778 1.09228 1.10743 1.12491 1.13811 1.15385 1.16466 1.17220 1.20078 1.22296 1.23461 1.24854 1.26985 1.27513 1.28163 1.29491 1.31759 1.35393 1.36604 1.37106 1.41162 1.46970 1.47700 1.49125 1.50313 1.51785 1.52979 1.53874 1.54595 1.55147 1.55538 1.57084 1.57657 1.58375 1.59296 1.59773 1.60483 1.61113 1.61977 1.62525 1.62981 1.63579 1.64929 1.65335 1.66000 1.66808 1.66996 1.67643 1.68532 1.68625 1.69838 1.70709 1.71415 1.72450 1.73887 1.74309 1.74960 1.75660 1.76650 1.78457 1.79566 1.80247 1.80643 1.82075 1.84898 1.86249 1.86475 1.87002 1.87795 1.88954 1.89652 1.90320 1.94247 1.96594 1.98664 1.99783 2.02823 2.03343 2.04682 2.05047 2.07593 2.07910 2.09539 2.12165 2.12635 2.12699 2.14344 2.15507 2.18127 2.19736 2.20526 2.21599 2.26002 2.28242 2.29954 2.32831 2.33318 2.34217 2.35362 2.37250 2.47023 2.47499 2.48204 2.48496 2.49724 2.49985 2.50011 2.52523 2.52929 2.56117 2.57309 2.57775 2.57962 2.59503 2.60437 2.61062 2.61610 2.62850 2.63416 2.65278 2.65477 2.66596 2.67237 2.69906 2.71941 2.72675 2.74304 2.75850 2.78983 2.81499 2.81865 2.82440 2.83395 2.85160 2.86306 2.88353 2.90067 2.90755 2.91494 2.92472 2.94045 2.97536 3.00129 3.03178 3.08019 3.11780 3.14716 3.15849 3.18098 3.25788 3.28295 3.30848 3.32713 3.35235 3.44675 3.74366 3.77998 3.78884 3.81383 3.81507 3.82538 3.82715 3.82905 3.83036 3.83095 3.85008 4.00129 4.00780 4.11126 4.18482 4.23481 4.23753 5.08474 5.12569 5.13357 5.16977 5.44124 5.52442 7.16757 7.92206 7.95495 7.97975 13.92253 13.98611 14.01281 17.34671 17.35405 17.36678 17.36789 17.44565 17.45491 17.48226 17.49436 17.51742 23.84373 23.84842 23.86104 23.87898 23.89142 23.97921 24.00271 24.00825 49.90867 49.92350 163.29903 189.10734 189.13045 189.17275 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 S S S P O O 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 0.400148 0.036860 -0.220819 -0.498530 -0.026321 -0.041988 -0.725147 -0.222083 -0.254692 -0.173688 -0.269078 -0.486237 -0.559511 -0.658720 0.238992 0.237697 0.234382 0.224008 0.212464 0.214422 0.214690 0.208141 0.206126 0.200960 0.164843 0.168138 0.172647 0.168676 0.170817 0.170881 0.165161 0.162271 0.164490 -0.00000 3.7061 -1.3739 0.7474 4.0227 -146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018 -25.3530 23.5771 1.7759 -1.0025 1.7159 -1.1018 26.2416 -3.7409 4.3919 -15.7557 -19.2736 32.8181 14.9854 -0.9194 14.8280 -4.0314 -3885.1276 -1696.3646 -1101.7278 -42.6712 95.3125 13.3315 -1.1446 -27.9396 -4.6622 -895.5124 -789.1198 -497.1482 -23.0918 -16.0008 5.5789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Disulfoton CONF909 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.030998 RMSD=3.545e-09 Dipole=-1.2029235,-0.7565019,-0.6967212 Quadrupole=-16.6026402,14.7104323,1.8922079,-7.8842038,-3.9133566,3.1175244 PG=C01 [X(C8H19O2P1S3)] 0 0.5535877851 -0.2278860024 2.1044418051 0 -3.4235196862 -0.6710275045 0.0336655944 0 3.3952212617 1.0525874879 0.8662649808 0 1.58075936 0.4950214231 0.3988508011 0 1.4021393199 -0.6206434077 -0.7483479929 0 0.651079959 1.5921639926 -0.3283816799 0 -0.9680508987 -0.9682717759 1.3275932376 0 -2.0195782761 0.0686036901 0.9581045618 0 2.063585432 -1.9262817866 -0.6754013167 0 0.3748578382 2.8996689904 0.2683746663 0 -2.6125670337 -1.122764212 -1.5610557837 0 1.3676023854 -2.8277749516 -1.6672836774 0 -0.6228675088 3.5933555602 -0.6288519278 0 -1.9828841915 0.0426645062 -2.3145073091 0 -1.3423995609 -1.6610072873 2.0826562472 0 -0.6378981808 -1.5482448658 0.4678624845 0 -1.5956428012 0.8704086987 0.3589685554 0 -2.4579605185 0.5117396527 1.8537967093 0 3.1182197076 -1.7829696037 -0.9176768187 0 1.9794622229 -2.311696604 0.3436996267 0 -0.0281217978 2.7458326834 1.2726304049 0 1.314643932 3.4511332139 0.3384343783 0 -1.8773615281 -1.9079265281 -1.3733400633 0 -3.422793218 -1.570043349 -2.1418843707 0 0.3123737355 -2.9445295119 -1.4093355791 0 1.4426427669 -2.4223732575 -2.6790241239 0 1.8419350714 -3.8126603202 -1.6525197037 0 -1.5544509423 3.0261901871 -0.6879416752 0 -0.8431634152 4.5830745101 -0.2199672085 0 -0.2183224049 3.7167633328 -1.636139984 0 -1.1455553872 0.4761077086 -1.7659948987 0 -1.5979931281 -0.3138237152 -3.2756167467 0 -2.7141989136 0.8313888145 -2.5099725399 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5536,-.2279,2.1044;-3.4235,-.671,.0337;3.3952,1.0526,.8663;1.5808,.495,.3989;1.4021,-.6206,-.7483;.6511,1.5922,-.3284;-.9681,-.9683,1.3276;-2.0196,.0686,.9581;2.0636,-1.9263,-.6754;.3749,2.8997,.2684;-2.6126,-1.1228,-1.5611;1.3676,-2.8278,-1.6673;-.6229,3.5934,-.6289;-1.9829,.0427,-2.3145;-1.3424,-1.661,2.0827;-.6379,-1.5482,.4679;-1.5956,.8704,.359;-2.458,.5117,1.8538;3.1182,-1.783,-.9177;1.9795,-2.3117,.3437;-.0281,2.7458,1.2726;1.3146,3.4511,.3384;-1.8774,-1.9079,-1.3733;-3.4228,-1.57,-2.1419;.3124,-2.9445,-1.4093;1.4426,-2.4224,-2.679;1.8419,-3.8127,-1.6525;-1.5545,3.0262,-.6879;-.8432,4.5831,-.22;-.2183,3.7168,-1.6361;-1.1456,.4761,-1.766;-1.598,-.3138,-3.2756;-2.7142,.8314,-2.51; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Disulfoton CONF909 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 0 1 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 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 468 A 454 A 454 712 468 73 73 1561.2419422439 33 33 33 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 -0.0411283942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.505760 0.000000 3.353740 7.082323 0.000000 2.118187 5.151295 1.954898 0.000000 3.002117 4.888872 3.062524 1.610180 0.000000 3.039855 4.674984 3.041157 1.611488 2.374232 0.000000 1.862001 2.791403 4.830615 3.082243 3.169886 3.452487 0.000000 2.832522 1.836489 5.504245 3.668382 3.885253 3.332971 1.522282 0.000000 3.590567 5.673338 3.608830 2.692554 1.465443 3.807237 3.757737 4.829093 0.000000 3.631072 5.218490 3.590512 2.693242 3.805474 1.463553 4.229221 3.771470 5.199261 0.000000 4.925568 1.845223 6.835025 4.903310 4.126801 4.420601 3.327551 2.849063 4.826637 5.333994 0.000000 4.652736 5.522648 5.058391 3.918587 2.391039 4.673534 4.228749 5.172491 1.510269 6.126657 4.331292 0.000000 4.843225 5.144662 4.983564 3.938505 4.676828 2.391232 4.975467 4.110123 6.138859 1.510521 5.202854 6.802296 0.000000 5.102352 2.845822 6.329398 4.501832 3.788300 3.644641 3.913665 3.272920 4.789294 4.515828 1.523947 4.459157 4.159145 0.000000 2.376779 3.083745 5.593591 4.003563 4.077921 4.513334 1.090935 2.171346 4.390670 5.200034 3.896109 4.771531 5.956369 4.758967 0.000000 2.416894 2.952579 4.815507 3.016975 2.549778 3.486780 1.088350 2.182562 2.957698 4.566115 2.863016 3.196573 5.257287 3.475854 1.765388 0.000000 2.978610 2.413085 5.019887 3.198756 3.526483 2.457874 2.170910 1.087003 4.720312 2.830014 2.948452 5.153939 3.055572 2.825348 3.072995 2.603655 0.000000 3.111156 2.375736 5.960493 4.292832 4.791014 3.949095 2.164984 1.091244 5.725833 4.029966 3.789027 6.179425 4.362049 4.221432 2.453096 3.078470 1.762597 0.000000 4.257796 6.703419 3.361482 3.047339 2.079569 4.222034 4.733136 5.774413 1.091554 5.555165 5.804457 2.172139 6.556220 5.595117 5.377174 4.010391 5.557944 6.636305 0.000000 3.078246 5.655098 3.687256 2.835431 2.094166 4.178088 3.385361 4.694214 1.092789 5.453326 5.111593 2.164431 6.525919 5.320646 3.805540 2.729258 4.786168 5.472011 1.779717 0.000000 3.142181 4.973801 3.840767 2.901403 4.178895 2.086985 3.831587 3.351474 5.477109 1.092972 5.447493 6.454165 2.165099 4.898548 4.669444 4.411188 2.609428 3.351573 5.933545 5.520137 0.000000 4.151285 6.287709 3.218762 2.968681 4.215224 2.083441 5.071516 4.789837 5.523167 1.091888 6.320727 6.591692 2.170212 5.434101 6.019649 5.368701 3.889772 5.016862 5.676842 5.801053 1.781345 0.000000 4.563663 2.429030 6.448302 4.568744 3.578105 4.442475 3.000806 3.059825 4.002314 5.557040 1.091899 3.385604 5.691408 2.168349 3.505861 2.248481 3.286245 4.075082 5.017876 4.241031 5.663773 6.468276 0.000000 5.970283 2.353985 7.900157 5.979579 5.111094 5.466698 4.292454 3.776785 5.690152 6.341122 1.092651 4.975442 6.065438 2.168862 4.709889 3.816660 3.943165 4.607623 6.657993 5.992707 6.466026 7.335360 1.758745 0.000000 4.448030 4.605210 5.537080 4.087646 2.650460 4.675978 3.610521 4.485727 2.154584 6.080565 3.449221 1.092555 6.650396 3.874387 4.071819 2.525173 4.617486 5.501689 3.076316 2.500559 6.299929 6.705501 2.422970 4.046889 0.000000 5.337391 5.839986 5.334509 4.243063 2.641095 4.718962 4.896819 5.605412 2.155500 6.176687 4.402677 1.092520 6.682704 4.235979 5.568639 3.872421 5.413224 6.661095 2.513710 3.072016 6.670013 6.604507 3.604427 4.968647 1.778276 0.000000 5.350253 6.359095 5.694525 4.778332 3.346628 5.690659 4.986746 6.065547 2.135957 7.134249 5.204469 1.093256 7.872244 5.470923 5.359211 3.971545 6.147696 7.034472 2.507696 2.501339 7.420744 7.550141 4.187973 5.743359 1.775485 1.773709 0.000000 4.778101 4.205182 5.550669 4.173425 4.695154 2.655199 4.512424 3.416596 6.133296 2.157031 4.369870 6.615619 1.092253 3.425010 5.448945 4.806392 2.396896 3.687713 6.709296 6.484278 2.500425 3.076643 4.991949 5.170108 6.297217 6.529458 7.696475 0.000000 5.522602 5.859023 5.622112 4.792757 5.692034 3.345155 5.764372 4.811679 7.143412 2.134457 6.122573 7.867840 1.093280 5.128488 6.673820 6.173194 3.832138 4.846012 7.530330 7.471466 2.503517 2.499847 6.673300 6.943278 7.708092 7.768408 8.930304 1.774491 0.000000 5.490725 5.684562 5.139802 4.213965 4.714570 2.641972 5.594226 4.825318 6.162311 2.155616 5.399914 6.734026 1.092481 4.131932 6.634260 5.685348 3.738877 5.240975 6.472694 6.715084 3.072430 2.513859 5.870146 6.202801 6.686247 6.444797 7.806225 1.777979 1.773828 0.000000 4.285204 3.121509 5.280130 3.481337 2.954525 2.557384 3.418776 2.889757 4.154450 3.510551 2.179568 4.152270 3.359097 1.090806 4.406600 3.057096 2.207605 3.850528 4.899271 4.689179 3.953929 4.396815 2.524547 3.084451 3.735441 3.991689 5.227954 2.798627 4.398729 3.373199 0.000000 5.794973 3.796247 6.629816 4.925486 3.934720 4.168610 4.691980 4.271812 4.771614 5.174800 2.150224 4.207308 4.818950 1.094969 5.530942 4.056996 3.822646 5.266116 5.473658 5.467096 5.701977 5.976598 2.497572 2.488641 3.748749 3.747982 5.168115 4.225358 5.821200 4.564757 1.762853 0.000000 5.752679 3.038171 6.983761 5.198179 4.707012 4.082061 4.584182 3.618273 5.813572 4.641042 2.174738 5.546233 3.942175 1.093213 5.402417 4.340643 3.079531 4.382957 6.586910 6.328735 5.018784 5.586417 3.081571 2.530706 4.962772 5.281560 6.562071 3.079280 4.777033 3.913869 1.772109 1.773031 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.811,-.0428,-1.9815;3.5157,.1633,-.7408;-3.5313,.1981,-.0348;-1.5823,.0478,-.0108;-.9266,-1.1838,.7929;-.7785,1.1858,.7988;.9644,-.5014,-1.6579;1.8211,.68,-1.2248;-1.2904,-2.5763,.5172;-.9249,2.61,.4952;3.1805,-.7811,.8086;-.2211,-3.4418,1.1405;.0672,3.3509,1.3604;2.4893,.0146,1.9093;1.3098,-.9151,-2.6064;.9583,-1.3015,-.9201;1.3717,1.2143,-.3916;1.9522,1.3854,-2.0471;-2.2746,-2.7592,.9524;-1.3442,-2.7229,-.5644;-.7217,2.762,-.5679;-1.9544,2.9034,.7103;2.6095,-1.6777,.559;4.1729,-1.1077,1.1283;.7546,-3.2305,.6966;-.1645,-3.2725,2.2184;-.4635,-4.4936,.9672;1.09,3.0426,1.1324;-.0238,4.4236,1.1699;-.1302,3.1691,2.4194;1.4809,.315,1.6215;2.4045,-.6075,2.8064;3.0575,.9122,2.1678; 0.5156066 0.3135514 0.2686372 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= 454 RedAO= T EigKep= 1.64D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 460 459 460 460 460 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03099795600 -2003.03099796 1 1.998678140181e+03 -7.862728499278e+03 2.299810282018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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 4.9879 248.57 0.0034 0.000 72 74 0.25362 73 74 0.63980 73 75 0.12556 -2002.84769511 2 Singlet-A 5.2180 237.61 0.0359 0.000 72 74 -0.34237 73 75 0.55712 73 77 -0.17581 3 Singlet-A 5.2660 235.44 0.0065 0.000 71 74 -0.18821 72 74 0.51748 73 74 -0.28033 73 75 0.26638 73 77 -0.10568 4 Singlet-A 5.4312 228.28 0.0104 0.000 71 74 0.51772 73 76 -0.28366 73 77 -0.23650 73 78 -0.15327 73 82 -0.11909 5 Singlet-A 5.4718 226.59 0.0207 0.000 71 74 0.41632 72 74 0.12521 73 75 0.22894 73 76 0.32769 73 77 0.24507 73 78 0.19344 73 82 0.14830 6 Singlet-A 5.6553 219.23 0.0407 0.000 70 74 0.24487 72 75 0.58469 73 76 -0.14867 73 77 0.10031 73 80 -0.11145 7 Singlet-A 5.8289 212.71 0.0039 0.000 70 74 0.17064 71 75 -0.27404 71 78 0.14623 72 76 -0.16860 72 78 0.18033 73 76 -0.23961 73 78 0.41707 73 79 0.13138 8 Singlet-A 5.8438 212.16 0.0262 0.000 70 74 -0.14489 71 75 0.13474 72 75 -0.13975 73 75 0.14295 73 76 -0.38411 73 77 0.46009 73 80 -0.17125 9 Singlet-A 5.9336 208.95 0.0204 0.000 70 74 -0.23854 71 75 0.25685 72 75 0.19944 72 78 -0.12647 73 78 0.19173 73 79 0.40617 73 80 0.19991 73 81 -0.11920 73 82 0.11177 10 Singlet-A 5.9740 207.54 0.0006 0.000 70 74 0.50249 71 75 0.11510 72 75 -0.21566 73 77 0.17034 73 78 -0.15686 73 79 0.27540 PT8128.300S 2024-09-19T15:13:05.000 -88.86342 -88.83707 -88.81619 -77.19603 -19.16476 -19.16369 -10.23263 -10.23169 -10.20907 -10.19692 -10.19138 -10.16069 -10.16043 -10.15458 -7.94994 -7.92307 -7.90406 -6.67827 -5.91354 -5.90985 -5.90417 -5.88694 -5.88332 -5.87698 -5.86843 -5.86087 -5.86052 -4.84033 -4.84013 -4.83829 -1.08724 -1.04342 -0.82788 -0.80008 -0.77999 -0.75925 -0.74422 -0.72103 -0.66873 -0.65284 -0.62343 -0.62028 -0.57259 -0.56609 -0.52728 -0.50651 -0.48557 -0.47723 -0.47460 -0.45312 -0.43615 -0.42516 -0.42008 -0.41457 -0.40892 -0.40046 -0.38695 -0.38539 -0.38219 -0.38014 -0.37494 -0.36107 -0.35677 -0.35487 -0.33882 -0.33209 -0.31696 -0.30609 -0.30352 -0.27615 -0.25542 -0.24978 -0.22692 -0.01949 -0.00611 0.00692 0.01038 0.01451 0.01609 0.02325 0.02555 0.02852 0.03289 0.03899 0.03975 0.04271 0.04802 0.05380 0.06087 0.06345 0.06549 0.06917 0.07492 0.07839 0.08283 0.08611 0.08821 0.09226 0.09297 0.09911 0.10172 0.10668 0.10851 0.10981 0.11249 0.11596 0.11711 0.12177 0.12423 0.12901 0.13335 0.13662 0.14145 0.14663 0.15125 0.15174 0.15560 0.16129 0.16444 0.16721 0.17422 0.17780 0.17932 0.18074 0.18751 0.19092 0.19508 0.20148 0.20271 0.20672 0.21083 0.21542 0.22170 0.22532 0.22732 0.22854 0.23255 0.23787 0.24191 0.24682 0.25113 0.25714 0.26201 0.26474 0.27053 0.27634 0.28243 0.28909 0.29558 0.30315 0.30949 0.31022 0.31732 0.31947 0.32787 0.33105 0.33855 0.33991 0.34813 0.34864 0.35657 0.35877 0.36129 0.36487 0.36765 0.37279 0.38400 0.39166 0.39560 0.40815 0.41559 0.41966 0.42705 0.42787 0.43372 0.45546 0.46602 0.47102 0.48167 0.49065 0.50367 0.51410 0.52563 0.53221 0.53600 0.55110 0.55729 0.56284 0.56800 0.57947 0.58605 0.59825 0.61026 0.61810 0.63457 0.64006 0.64378 0.65224 0.66114 0.66787 0.67447 0.67526 0.68473 0.69056 0.69738 0.70071 0.70717 0.71043 0.71588 0.72681 0.73352 0.73826 0.74051 0.74604 0.75331 0.75660 0.76964 0.77777 0.78953 0.79977 0.81883 0.82674 0.83477 0.84666 0.85383 0.86914 0.87317 0.87716 0.88754 0.89288 0.89611 0.90123 0.92156 0.92925 0.93579 0.94364 0.95611 0.96128 0.97505 0.99853 1.01775 1.03305 1.03837 1.04281 1.05987 1.07704 1.08778 1.09228 1.10743 1.12491 1.13811 1.15385 1.16466 1.17220 1.20078 1.22296 1.23461 1.24854 1.26985 1.27513 1.28163 1.29491 1.31759 1.35393 1.36604 1.37106 1.41162 1.46970 1.47700 1.49125 1.50313 1.51785 1.52979 1.53874 1.54595 1.55147 1.55538 1.57084 1.57657 1.58375 1.59296 1.59773 1.60483 1.61113 1.61977 1.62525 1.62981 1.63579 1.64929 1.65335 1.66000 1.66808 1.66996 1.67643 1.68532 1.68625 1.69838 1.70709 1.71415 1.72450 1.73887 1.74309 1.74960 1.75660 1.76650 1.78457 1.79566 1.80247 1.80643 1.82075 1.84898 1.86249 1.86475 1.87002 1.87795 1.88954 1.89652 1.90320 1.94247 1.96594 1.98664 1.99783 2.02823 2.03343 2.04682 2.05047 2.07593 2.07910 2.09539 2.12165 2.12635 2.12699 2.14344 2.15507 2.18127 2.19736 2.20526 2.21599 2.26002 2.28242 2.29954 2.32831 2.33318 2.34217 2.35362 2.37250 2.47023 2.47499 2.48204 2.48496 2.49724 2.49985 2.50011 2.52523 2.52929 2.56117 2.57309 2.57775 2.57962 2.59503 2.60437 2.61062 2.61610 2.62850 2.63416 2.65278 2.65477 2.66596 2.67237 2.69906 2.71941 2.72675 2.74304 2.75850 2.78983 2.81499 2.81865 2.82440 2.83395 2.85160 2.86306 2.88353 2.90067 2.90755 2.91494 2.92472 2.94045 2.97536 3.00129 3.03178 3.08019 3.11780 3.14716 3.15849 3.18098 3.25788 3.28295 3.30848 3.32713 3.35235 3.44675 3.74366 3.77998 3.78884 3.81383 3.81507 3.82538 3.82715 3.82905 3.83036 3.83095 3.85008 4.00129 4.00780 4.11126 4.18482 4.23481 4.23753 5.08474 5.12569 5.13357 5.16977 5.44124 5.52442 7.16757 7.92206 7.95495 7.97975 13.92253 13.98611 14.01281 17.34671 17.35405 17.36678 17.36789 17.44565 17.45491 17.48226 17.49436 17.51742 23.84373 23.84842 23.86104 23.87898 23.89142 23.97921 24.00271 24.00825 49.90867 49.92350 163.29903 189.10734 189.13045 189.17275 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 S S S P O O 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 0.400148 0.036860 -0.220819 -0.498530 -0.026321 -0.041988 -0.725147 -0.222083 -0.254692 -0.173688 -0.269078 -0.486237 -0.559511 -0.658720 0.238992 0.237697 0.234382 0.224008 0.212464 0.214422 0.214690 0.208141 0.206126 0.200960 0.164843 0.168138 0.172647 0.168676 0.170817 0.170881 0.165161 0.162271 0.164490 -0.00000 3.7061 -1.3739 0.7474 4.0227 -146.6888 -97.7588 -119.5599 -1.0025 1.7159 -1.1018 -25.3530 23.5771 1.7759 -1.0025 1.7159 -1.1018 26.2416 -3.7409 4.3919 -15.7557 -19.2736 32.8181 14.9854 -0.9194 14.8280 -4.0314 -3885.1276 -1696.3646 -1101.7278 -42.6712 95.3125 13.3315 -1.1446 -27.9396 -4.6622 -895.5124 -789.1198 -497.1482 -23.0918 -16.0008 5.5789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Disulfoton CONF909 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.030998 RMSD=3.541e-09 PG=C01 [X(C8H19O2P1S3)] 0 0.5535877851 -0.2278860024 2.1044418051 0 -3.4235196862 -0.6710275045 0.0336655944 0 3.3952212617 1.0525874879 0.8662649808 0 1.58075936 0.4950214231 0.3988508011 0 1.4021393199 -0.6206434077 -0.7483479929 0 0.651079959 1.5921639926 -0.3283816799 0 -0.9680508987 -0.9682717759 1.3275932376 0 -2.0195782761 0.0686036901 0.9581045618 0 2.063585432 -1.9262817866 -0.6754013167 0 0.3748578382 2.8996689904 0.2683746663 0 -2.6125670337 -1.122764212 -1.5610557837 0 1.3676023854 -2.8277749516 -1.6672836774 0 -0.6228675088 3.5933555602 -0.6288519278 0 -1.9828841915 0.0426645062 -2.3145073091 0 -1.3423995609 -1.6610072873 2.0826562472 0 -0.6378981808 -1.5482448658 0.4678624845 0 -1.5956428012 0.8704086987 0.3589685554 0 -2.4579605185 0.5117396527 1.8537967093 0 3.1182197076 -1.7829696037 -0.9176768187 0 1.9794622229 -2.311696604 0.3436996267 0 -0.0281217978 2.7458326834 1.2726304049 0 1.314643932 3.4511332139 0.3384343783 0 -1.8773615281 -1.9079265281 -1.3733400633 0 -3.422793218 -1.570043349 -2.1418843707 0 0.3123737355 -2.9445295119 -1.4093355791 0 1.4426427669 -2.4223732575 -2.6790241239 0 1.8419350714 -3.8126603202 -1.6525197037 0 -1.5544509423 3.0261901871 -0.6879416752 0 -0.8431634152 4.5830745101 -0.2199672085 0 -0.2183224049 3.7167633328 -1.636139984 0 -1.1455553872 0.4761077086 -1.7659948987 0 -1.5979931281 -0.3138237152 -3.2756167467 0 -2.7141989136 0.8313888145 -2.5099725399 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5536,-.2279,2.1044;-3.4235,-.671,.0337;3.3952,1.0526,.8663;1.5808,.495,.3989;1.4021,-.6206,-.7483;.6511,1.5922,-.3284;-.9681,-.9683,1.3276;-2.0196,.0686,.9581;2.0636,-1.9263,-.6754;.3749,2.8997,.2684;-2.6126,-1.1228,-1.5611;1.3676,-2.8278,-1.6673;-.6229,3.5934,-.6289;-1.9829,.0427,-2.3145;-1.3424,-1.661,2.0827;-.6379,-1.5482,.4679;-1.5956,.8704,.359;-2.458,.5117,1.8538;3.1182,-1.783,-.9177;1.9795,-2.3117,.3437;-.0281,2.7458,1.2726;1.3146,3.4511,.3384;-1.8774,-1.9079,-1.3733;-3.4228,-1.57,-2.1419;.3124,-2.9445,-1.4093;1.4426,-2.4224,-2.679;1.8419,-3.8127,-1.6525;-1.5545,3.0262,-.6879;-.8432,4.5831,-.22;-.2183,3.7168,-1.6361;-1.1456,.4761,-1.766;-1.598,-.3138,-3.2756;-2.7142,.8314,-2.51; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Disulfoton CONF909 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 0 0 0 1 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 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 833 A 749 A 749 1077 833 73 73 1561.2419422439 33 33 33 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 -0.0411283942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.505760 0.000000 3.353740 7.082323 0.000000 2.118187 5.151295 1.954898 0.000000 3.002117 4.888872 3.062524 1.610180 0.000000 3.039855 4.674984 3.041157 1.611488 2.374232 0.000000 1.862001 2.791403 4.830615 3.082243 3.169886 3.452487 0.000000 2.832522 1.836489 5.504245 3.668382 3.885253 3.332971 1.522282 0.000000 3.590567 5.673338 3.608830 2.692554 1.465443 3.807237 3.757737 4.829093 0.000000 3.631072 5.218490 3.590512 2.693242 3.805474 1.463553 4.229221 3.771470 5.199261 0.000000 4.925568 1.845223 6.835025 4.903310 4.126801 4.420601 3.327551 2.849063 4.826637 5.333994 0.000000 4.652736 5.522648 5.058391 3.918587 2.391039 4.673534 4.228749 5.172491 1.510269 6.126657 4.331292 0.000000 4.843225 5.144662 4.983564 3.938505 4.676828 2.391232 4.975467 4.110123 6.138859 1.510521 5.202854 6.802296 0.000000 5.102352 2.845822 6.329398 4.501832 3.788300 3.644641 3.913665 3.272920 4.789294 4.515828 1.523947 4.459157 4.159145 0.000000 2.376779 3.083745 5.593591 4.003563 4.077921 4.513334 1.090935 2.171346 4.390670 5.200034 3.896109 4.771531 5.956369 4.758967 0.000000 2.416894 2.952579 4.815507 3.016975 2.549778 3.486780 1.088350 2.182562 2.957698 4.566115 2.863016 3.196573 5.257287 3.475854 1.765388 0.000000 2.978610 2.413085 5.019887 3.198756 3.526483 2.457874 2.170910 1.087003 4.720312 2.830014 2.948452 5.153939 3.055572 2.825348 3.072995 2.603655 0.000000 3.111156 2.375736 5.960493 4.292832 4.791014 3.949095 2.164984 1.091244 5.725833 4.029966 3.789027 6.179425 4.362049 4.221432 2.453096 3.078470 1.762597 0.000000 4.257796 6.703419 3.361482 3.047339 2.079569 4.222034 4.733136 5.774413 1.091554 5.555165 5.804457 2.172139 6.556220 5.595117 5.377174 4.010391 5.557944 6.636305 0.000000 3.078246 5.655098 3.687256 2.835431 2.094166 4.178088 3.385361 4.694214 1.092789 5.453326 5.111593 2.164431 6.525919 5.320646 3.805540 2.729258 4.786168 5.472011 1.779717 0.000000 3.142181 4.973801 3.840767 2.901403 4.178895 2.086985 3.831587 3.351474 5.477109 1.092972 5.447493 6.454165 2.165099 4.898548 4.669444 4.411188 2.609428 3.351573 5.933545 5.520137 0.000000 4.151285 6.287709 3.218762 2.968681 4.215224 2.083441 5.071516 4.789837 5.523167 1.091888 6.320727 6.591692 2.170212 5.434101 6.019649 5.368701 3.889772 5.016862 5.676842 5.801053 1.781345 0.000000 4.563663 2.429030 6.448302 4.568744 3.578105 4.442475 3.000806 3.059825 4.002314 5.557040 1.091899 3.385604 5.691408 2.168349 3.505861 2.248481 3.286245 4.075082 5.017876 4.241031 5.663773 6.468276 0.000000 5.970283 2.353985 7.900157 5.979579 5.111094 5.466698 4.292454 3.776785 5.690152 6.341122 1.092651 4.975442 6.065438 2.168862 4.709889 3.816660 3.943165 4.607623 6.657993 5.992707 6.466026 7.335360 1.758745 0.000000 4.448030 4.605210 5.537080 4.087646 2.650460 4.675978 3.610521 4.485727 2.154584 6.080565 3.449221 1.092555 6.650396 3.874387 4.071819 2.525173 4.617486 5.501689 3.076316 2.500559 6.299929 6.705501 2.422970 4.046889 0.000000 5.337391 5.839986 5.334509 4.243063 2.641095 4.718962 4.896819 5.605412 2.155500 6.176687 4.402677 1.092520 6.682704 4.235979 5.568639 3.872421 5.413224 6.661095 2.513710 3.072016 6.670013 6.604507 3.604427 4.968647 1.778276 0.000000 5.350253 6.359095 5.694525 4.778332 3.346628 5.690659 4.986746 6.065547 2.135957 7.134249 5.204469 1.093256 7.872244 5.470923 5.359211 3.971545 6.147696 7.034472 2.507696 2.501339 7.420744 7.550141 4.187973 5.743359 1.775485 1.773709 0.000000 4.778101 4.205182 5.550669 4.173425 4.695154 2.655199 4.512424 3.416596 6.133296 2.157031 4.369870 6.615619 1.092253 3.425010 5.448945 4.806392 2.396896 3.687713 6.709296 6.484278 2.500425 3.076643 4.991949 5.170108 6.297217 6.529458 7.696475 0.000000 5.522602 5.859023 5.622112 4.792757 5.692034 3.345155 5.764372 4.811679 7.143412 2.134457 6.122573 7.867840 1.093280 5.128488 6.673820 6.173194 3.832138 4.846012 7.530330 7.471466 2.503517 2.499847 6.673300 6.943278 7.708092 7.768408 8.930304 1.774491 0.000000 5.490725 5.684562 5.139802 4.213965 4.714570 2.641972 5.594226 4.825318 6.162311 2.155616 5.399914 6.734026 1.092481 4.131932 6.634260 5.685348 3.738877 5.240975 6.472694 6.715084 3.072430 2.513859 5.870146 6.202801 6.686247 6.444797 7.806225 1.777979 1.773828 0.000000 4.285204 3.121509 5.280130 3.481337 2.954525 2.557384 3.418776 2.889757 4.154450 3.510551 2.179568 4.152270 3.359097 1.090806 4.406600 3.057096 2.207605 3.850528 4.899271 4.689179 3.953929 4.396815 2.524547 3.084451 3.735441 3.991689 5.227954 2.798627 4.398729 3.373199 0.000000 5.794973 3.796247 6.629816 4.925486 3.934720 4.168610 4.691980 4.271812 4.771614 5.174800 2.150224 4.207308 4.818950 1.094969 5.530942 4.056996 3.822646 5.266116 5.473658 5.467096 5.701977 5.976598 2.497572 2.488641 3.748749 3.747982 5.168115 4.225358 5.821200 4.564757 1.762853 0.000000 5.752679 3.038171 6.983761 5.198179 4.707012 4.082061 4.584182 3.618273 5.813572 4.641042 2.174738 5.546233 3.942175 1.093213 5.402417 4.340643 3.079531 4.382957 6.586910 6.328735 5.018784 5.586417 3.081571 2.530706 4.962772 5.281560 6.562071 3.079280 4.777033 3.913869 1.772109 1.773031 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.811,-.0428,-1.9815;3.5157,.1633,-.7408;-3.5313,.1981,-.0348;-1.5823,.0478,-.0108;-.9266,-1.1838,.7929;-.7785,1.1858,.7988;.9644,-.5014,-1.6579;1.8211,.68,-1.2248;-1.2904,-2.5763,.5172;-.9249,2.61,.4952;3.1805,-.7811,.8086;-.2211,-3.4418,1.1405;.0672,3.3509,1.3604;2.4893,.0146,1.9093;1.3098,-.9151,-2.6064;.9583,-1.3015,-.9201;1.3717,1.2143,-.3916;1.9522,1.3854,-2.0471;-2.2746,-2.7592,.9524;-1.3442,-2.7229,-.5644;-.7217,2.762,-.5679;-1.9544,2.9034,.7103;2.6095,-1.6777,.559;4.1729,-1.1077,1.1283;.7546,-3.2305,.6966;-.1645,-3.2725,2.2184;-.4635,-4.4936,.9672;1.09,3.0426,1.1324;-.0238,4.4236,1.1699;-.1302,3.1691,2.4194;1.4809,.315,1.6215;2.4045,-.6075,2.8064;3.0575,.9122,2.1678; 0.5156066 0.3135514 0.2686372 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= 749 RedAO= T EigKep= 9.66D-06 NBF= 749 NBsUse= 749 1.00D-06 EigRej= -1.00D+00 NBFU= 749 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= 822 817 817 817 822 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03577285720 -2003.10507721588 -0.069304358677 -2003.10160873870 0.003468477177 -2003.10754669695 -0.005937958249 -2003.10764200381 -0.000095306852 -2003.10764593506 -0.000003931253 -2003.10764651275 -0.000000577696 -2003.10764655816 -0.000000045411 -2003.10764656304 -0.000000004871 -2003.10764656311 -0.000000000071 -2003.10764656314 -0.000000000031 -2003.10764656 11 1.998428229890e+03 -7.863108504489e+03 2.300363548914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414175214 LenY= 1413480492 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. PT6636.300S 2024-09-19T15:27:00.000 -88.86021 -88.83621 -88.81268 -77.18208 -19.16213 -19.16086 -10.22964 -10.22866 -10.20595 -10.19442 -10.18949 -10.15888 -10.15860 -10.15327 -7.94575 -7.92115 -7.90003 -6.66054 -5.90888 -5.90567 -5.90090 -5.88471 -5.88144 -5.87577 -5.86340 -5.85743 -5.85716 -4.82295 -4.82280 -4.82087 -1.07889 -1.03673 -0.82398 -0.79464 -0.77687 -0.75707 -0.73930 -0.71548 -0.66542 -0.64898 -0.62097 -0.61800 -0.57015 -0.56358 -0.52226 -0.50310 -0.48333 -0.47372 -0.47283 -0.45192 -0.43344 -0.42315 -0.41830 -0.41269 -0.40626 -0.39906 -0.38566 -0.38418 -0.38089 -0.37924 -0.37349 -0.35991 -0.35446 -0.35260 -0.33748 -0.33014 -0.31537 -0.30365 -0.30236 -0.27411 -0.25398 -0.24866 -0.22641 -0.01632 -0.00691 0.00601 0.00909 0.01354 0.01491 0.02149 0.02438 0.02674 0.03154 0.03776 0.03877 0.04089 0.04588 0.05179 0.05977 0.06080 0.06447 0.06719 0.07230 0.07625 0.08021 0.08389 0.08606 0.08937 0.09051 0.09657 0.09928 0.10348 0.10527 0.10602 0.10956 0.11261 0.11353 0.11855 0.12071 0.12565 0.12943 0.13292 0.13794 0.14320 0.14600 0.14875 0.15028 0.15748 0.16151 0.16249 0.16937 0.17135 0.17493 0.17551 0.18312 0.18479 0.18827 0.19147 0.19440 0.19677 0.20023 0.20828 0.20978 0.21359 0.21778 0.21971 0.22265 0.22491 0.23386 0.23563 0.23690 0.23962 0.24380 0.24614 0.24998 0.25536 0.25799 0.26561 0.26818 0.27318 0.27934 0.28272 0.28386 0.28750 0.28859 0.29754 0.29998 0.30321 0.30687 0.31142 0.31374 0.31728 0.32325 0.32571 0.32847 0.32964 0.33423 0.33927 0.34465 0.34644 0.35083 0.35399 0.35731 0.36446 0.36763 0.37204 0.37600 0.37977 0.38707 0.39162 0.39470 0.40771 0.41178 0.42156 0.42472 0.42828 0.43153 0.43557 0.44213 0.45012 0.45182 0.45684 0.46076 0.46954 0.47811 0.48311 0.48773 0.49489 0.49711 0.50416 0.51443 0.51671 0.52070 0.52598 0.53267 0.53726 0.54071 0.55256 0.55504 0.56019 0.56475 0.56970 0.57296 0.57832 0.58302 0.58755 0.59330 0.59977 0.60678 0.61161 0.61591 0.62417 0.62924 0.63484 0.63929 0.64537 0.64875 0.65553 0.66002 0.66511 0.66693 0.66986 0.67707 0.67901 0.68399 0.69654 0.69968 0.70706 0.70974 0.71416 0.71627 0.72002 0.72877 0.73432 0.73980 0.74162 0.74975 0.76123 0.77189 0.77265 0.78239 0.78443 0.79938 0.80331 0.80755 0.81915 0.83333 0.83972 0.84345 0.85318 0.86303 0.86956 0.87559 0.88101 0.88519 0.89887 0.90439 0.91162 0.92077 0.92669 0.92946 0.93960 0.94182 0.95434 0.96344 0.96878 0.97603 0.98788 0.99715 1.00099 1.00780 1.01297 1.01526 1.01965 1.02124 1.03086 1.04305 1.04593 1.04884 1.05529 1.06112 1.06651 1.07112 1.08055 1.08349 1.08997 1.09520 1.10863 1.10968 1.11432 1.11742 1.12011 1.12346 1.13060 1.13489 1.14226 1.14457 1.14772 1.15389 1.16202 1.16804 1.17366 1.18315 1.18541 1.18998 1.19580 1.19909 1.20477 1.21175 1.21362 1.22108 1.22496 1.23190 1.24245 1.24844 1.25258 1.25733 1.26539 1.26808 1.27538 1.28675 1.28870 1.29523 1.30533 1.30648 1.31711 1.32150 1.32425 1.33325 1.34130 1.34779 1.35667 1.35828 1.36347 1.36930 1.37987 1.38923 1.39806 1.40741 1.41025 1.42069 1.42457 1.43338 1.43733 1.44618 1.44954 1.45776 1.46123 1.46563 1.47339 1.48025 1.48322 1.49827 1.50595 1.51235 1.51574 1.52611 1.53541 1.54561 1.55529 1.56678 1.57664 1.59053 1.59432 1.60227 1.62315 1.62841 1.64670 1.65856 1.66699 1.67195 1.68185 1.68788 1.69683 1.70370 1.70862 1.72568 1.72984 1.73577 1.74463 1.75156 1.76245 1.77181 1.78602 1.79468 1.80740 1.81411 1.82027 1.82946 1.84513 1.85240 1.86417 1.88148 1.88674 1.89014 1.91584 1.91881 1.93025 1.94152 1.95117 1.95697 1.96784 1.97765 1.99217 1.99801 2.00884 2.01511 2.02540 2.02841 2.04012 2.04380 2.05618 2.06016 2.07147 2.07725 2.09351 2.09654 2.12454 2.12797 2.14300 2.14807 2.16661 2.17829 2.17944 2.19608 2.19827 2.20602 2.22953 2.24009 2.24829 2.26004 2.27189 2.28353 2.28913 2.30214 2.31779 2.32740 2.33529 2.34503 2.35188 2.35768 2.36387 2.38118 2.39111 2.40348 2.44468 2.47493 2.48531 2.48847 2.49947 2.52104 2.53333 2.59789 2.67377 2.68263 2.69823 2.70514 2.72767 2.75034 2.77669 2.82364 2.82789 2.85512 2.86541 2.89094 2.89450 2.90427 2.92157 2.92995 2.94484 2.95591 2.97019 2.97527 2.97696 2.99633 3.00362 3.01428 3.02248 3.02677 3.05006 3.06310 3.07273 3.08145 3.09473 3.10476 3.12097 3.12983 3.14075 3.14650 3.16872 3.18685 3.19235 3.20377 3.21441 3.21952 3.22288 3.22683 3.23259 3.24213 3.24966 3.26175 3.28410 3.30389 3.30819 3.32066 3.33036 3.33657 3.33944 3.34727 3.36675 3.37228 3.38503 3.39101 3.40536 3.41893 3.44086 3.44265 3.44487 3.46887 3.50698 3.54027 3.55008 3.55948 3.59590 3.62309 3.63739 3.64616 3.66520 3.66925 3.67861 3.69456 3.69602 3.73853 3.74653 3.79796 3.83980 3.85128 3.85257 3.86341 3.87793 3.89234 3.90240 3.91015 3.92207 3.95405 3.95928 3.96520 4.00058 4.09475 4.09516 4.10525 4.11515 4.12658 4.13546 4.14037 4.16676 4.22535 4.24814 4.26635 4.28538 4.29446 4.30536 4.31324 4.31911 4.32086 4.33299 4.33383 4.35655 4.36188 4.36956 4.37942 4.39605 4.39881 4.41266 4.42998 4.43977 4.45606 4.46554 4.48632 4.49917 4.50932 4.51451 4.52896 4.53952 4.55659 4.56353 4.58534 4.59121 4.60355 4.60772 4.62187 4.62926 4.63874 4.65041 4.66349 4.66602 4.67466 4.68190 4.69271 4.70161 4.71598 4.72229 4.72645 4.74385 4.74858 4.77719 4.80131 4.81097 4.83794 4.84793 4.85352 4.86539 4.89129 4.90510 4.98519 5.01234 5.07740 5.12644 5.14004 5.18717 5.21353 5.24685 5.26655 5.27679 5.30058 5.31486 5.34014 5.36789 5.43427 5.47788 5.49159 5.49597 5.52041 5.52918 5.54280 5.56194 5.56850 5.58504 5.59258 5.61535 5.65696 5.70956 5.75352 5.76273 5.76715 5.76818 5.77837 5.79058 5.80273 5.81868 5.82819 5.84845 5.86096 5.89139 5.91787 5.99233 6.27006 6.34902 6.45183 7.16929 7.17690 7.18724 7.20044 7.21288 7.22071 7.22485 7.23170 7.29043 7.31855 7.38012 7.39023 7.42846 7.43524 7.43869 7.44374 7.55504 7.64888 7.66153 7.70272 7.75129 7.76141 7.80379 7.84561 7.86854 7.89219 7.89829 7.94947 7.96686 8.04333 8.06640 8.12168 8.15376 8.17501 8.20141 8.22115 8.23080 8.24397 8.26690 8.27262 8.28326 8.39836 8.45057 8.46656 14.21946 14.29931 14.32653 14.41887 14.42903 14.44671 14.44899 14.48017 14.50947 14.74356 14.80108 14.87807 14.96935 17.45176 17.48854 17.51658 17.54399 17.77369 17.82081 17.91793 17.92448 17.95071 24.10859 24.18332 24.24298 24.25098 24.43489 24.46251 24.51745 24.51892 50.16402 50.18188 164.11713 189.31014 189.35032 189.39285 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 S S S P O O 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 -0.497243 -0.491074 -0.722749 1.182342 -0.461622 -0.367463 -0.283672 -0.180211 0.069686 0.044004 -0.325818 -0.611792 -0.638027 -0.474567 0.179907 0.258185 0.328962 0.182978 0.183192 0.197904 0.193733 0.187039 0.209865 0.174083 0.188392 0.163351 0.167075 0.186551 0.166546 0.166906 0.297801 0.157068 0.168667 -0.00000 3.8178 -1.3746 0.8451 4.1448 -146.0475 -97.8834 -118.4858 -0.9959 1.8014 -1.1067 -25.2419 22.9222 2.3198 -0.9959 1.8014 -1.1067 25.1767 -3.8208 4.0092 -15.2321 -19.0056 31.9612 14.0728 -0.9617 14.3554 -4.0053 -3869.5006 -1705.6964 -1097.4873 -41.9575 95.3730 12.4647 -1.0959 -27.5523 -4.8574 -894.5773 -785.7455 -496.2846 -22.7296 -15.9108 5.3959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Disulfoton CONF909 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.1076466 RMSD=4.903e-09 Dipole=-1.2385587,-0.7570799,-0.7429425 Quadrupole=-16.5663356,14.2906975,2.2756381,-7.7540774,-3.8801826,2.9517398 PG=C01 [X(C8H19O2P1S3)] 0 0.5535877851 -0.2278860024 2.1044418051 0 -3.4235196862 -0.6710275045 0.0336655944 0 3.3952212617 1.0525874879 0.8662649808 0 1.58075936 0.4950214231 0.3988508011 0 1.4021393199 -0.6206434077 -0.7483479929 0 0.651079959 1.5921639926 -0.3283816799 0 -0.9680508987 -0.9682717759 1.3275932376 0 -2.0195782761 0.0686036901 0.9581045618 0 2.063585432 -1.9262817866 -0.6754013167 0 0.3748578382 2.8996689904 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