Gaussian 16 GINC-GARGANTA ALCAMI Optimization Malathion CONF871 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 87 87 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C10H19O6PS2)] C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 311.20716099999987 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.033,-1.5406,-.4965;-4.263,-1.0645,-.4633;-2.5854,-.2552,.0027;.4594,1.5319,.5974;3.9214,-2.0281,.0776;-2.2791,1.1681,-.67;-2.2872,.0721,1.5339;1.0052,.8247,-1.4569;3.0688,-.14,.9243;.4749,-.786,.2367;1.6188,-1.7092,-.1657;.6863,.6107,-.3149;2.938,-1.1914,.346;.6279,2.9143,.2369;5.265,-1.6618,.4444;2.0748,3.3425,.3166;5.8936,-.7362,-.5704;-2.4914,1.3902,-2.0654;-3.0344,1.0866,2.2225;.3619,-.7677,1.3196;1.4516,-2.7134,.2315;1.683,-1.8091,-1.2527;.2096,3.1008,-.7533;.0259,3.459,.9623;5.2763,-1.2275,1.445;5.8011,-2.6084,.4859;2.4901,3.1587,1.3076;2.1357,4.4146,.1255;2.6985,2.8399,-.422;5.4005,.2348,-.6086;5.8803,-1.1729,-1.5694;6.9359,-.5674,-.2967;-1.7938,.8067,-2.6683;-2.3199,2.4487,-2.2449;-3.5131,1.1396,-2.3534;-2.669,2.0791,1.9617;-2.8852,.9165,3.2855;-4.1004,1.0194,1.9998; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489478/Gau-2455826.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489478/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Malathion CONF871 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.0764 1.8387 1.9201 1.6038 1.594 1.3161 1.4385 1.3188 1.4402 1.4288 1.4359 1.2049 1.2071 1.524 1.5165 1.089 1.5067 1.0927 1.0935 1.5111 1.091 1.0887 1.5106 1.0908 1.0887 1.0902 1.0907 1.0896 1.0897 1.0904 1.0908 1.0911 1.0872 1.0907 1.0893 1.0868 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.2632 109.5122 107.8025 102.6056 116.0464 118.8918 100.6595 118.6059 118.8459 121.2782 120.5592 105.1696 110.3178 108.5614 110.9375 110.527 111.1386 111.0578 110.236 111.2115 109.0483 108.5124 106.6444 125.3292 111.6286 123.0351 124.702 111.4526 123.8451 111.7926 110.2946 104.4218 111.5019 110.6452 107.89 111.8993 110.1594 104.3537 111.5919 110.6968 107.8284 111.4069 108.8325 112.4337 107.6818 108.6845 107.6225 112.4085 111.408 108.8996 108.6197 107.6579 107.6702 111.191 106.8018 111.1838 109.1858 109.2799 109.1347 110.7579 106.6761 111.5323 109.3165 109.57 108.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -171.1079 61.8019 -43.9149 -178.3891 -58.706 63.2982 76.7697 -46.4192 -176.1519 171.3534 -67.6945 60.199 -1.4951 179.4558 -82.3964 42.2651 157.941 -2.5212 177.281 -81.392 43.3633 158.8691 -67.2295 173.7417 54.7788 -78.5134 162.6168 43.8057 178.6867 -60.3385 57.7302 59.4163 -179.6089 -61.5401 -64.3328 56.642 174.7108 109.7295 -69.3452 -134.139 46.7863 -10.7406 170.1848 175.8962 -4.2996 54.2248 -125.971 -61.5712 118.233 -56.2149 -174.7956 66.0696 179.7988 61.2181 -57.9168 59.7155 -58.8652 -178.0 66.1648 -56.0179 -174.6274 -57.7912 -179.9739 61.4166 -177.8912 59.9261 -58.6834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 575 A 556 A 878 575 2118.6615487370 38 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= 556 RedAO= T EigKep= 4.23D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Berny optimization. local minimum Step number 20 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00256 0.00414 0.00561 0.00618 0.00707 0.00798 0.00889 0.01065 0.01176 0.01904 0.02249 0.02672 0.02778 0.03544 0.04350 0.05061 0.05099 0.05194 0.05285 0.05326 0.05544 0.05625 0.05694 0.05705 0.05871 0.05930 0.05968 0.06072 0.08046 0.09445 0.10206 0.10253 0.10715 0.10774 0.11592 0.11730 0.12593 0.13118 0.13337 0.13844 0.13861 0.14525 0.15278 0.15838 0.15921 0.15998 0.16001 0.16003 0.16005 0.16007 0.16026 0.16044 0.16099 0.16161 0.19145 0.19842 0.20733 0.21604 0.22047 0.22273 0.23141 0.24434 0.24582 0.24725 0.25079 0.25141 0.25202 0.25623 0.26250 0.28204 0.29375 0.30868 0.31204 0.31323 0.31697 0.33827 0.34465 0.34542 0.34683 0.34713 0.34724 0.34727 0.34738 0.34755 0.34778 0.34820 0.34838 0.34855 0.34916 0.34947 0.34962 0.34976 0.35104 0.35167 0.35646 0.36814 0.39792 0.40255 0.41413 0.45298 0.49199 0.52708 0.57933 0.61947 0.63119 1.01705 1.04594 -2.66937557e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.99511 3.53244 3.68385 3.05291 3.03135 2.51019 2.75941 2.52350 2.76623 2.73933 2.75074 2.29325 2.29424 2.89250 2.88179 2.05443 2.85944 2.06542 2.06631 2.86404 2.06085 2.05878 2.86351 2.06128 2.05890 2.06500 2.06746 2.06319 2.06354 2.06569 2.06754 2.06351 2.05642 2.06269 2.06070 2.05606 2.06342 1.80516 1.94561 1.87830 1.77450 2.01917 2.07209 1.74661 2.05574 2.05668 2.13655 2.12567 1.84906 1.93790 1.87793 1.94040 1.94126 1.91560 1.94983 1.93397 1.93827 1.88726 1.87894 1.87261 2.18410 1.93944 2.15964 2.17253 1.93407 2.17658 1.93277 1.89660 1.81060 1.95834 1.95242 1.90677 1.93610 1.89631 1.80958 1.95784 1.95105 1.90657 1.93180 1.90559 1.94018 1.89331 1.89917 1.89279 1.94089 1.93247 1.90548 1.90193 1.89112 1.89082 1.92603 1.84420 1.92492 1.91753 1.92751 1.92206 1.91739 1.84053 1.92633 1.92604 1.93127 1.92038 -3.01416 1.03749 -0.78908 -3.13282 -1.02408 1.07249 1.29736 -0.89097 -3.13957 2.92237 -1.22020 0.99336 0.00111 -3.13586 -1.46450 0.69401 2.72135 -0.03877 3.09892 -1.42577 0.73412 2.76061 -1.03073 -3.10271 1.10368 -1.15421 3.05349 0.98007 -3.11307 -1.00741 1.07208 1.06299 -3.11454 -1.03504 -1.07746 1.02820 3.10770 1.90950 -1.22754 -2.31972 0.82642 -0.16454 2.98160 3.12637 -0.01914 0.99368 -2.15183 -1.02436 2.11332 -0.99419 -3.07713 1.11859 -3.11678 1.08346 -1.00400 1.01624 -1.06671 3.12901 1.11780 -0.99941 -3.07963 -1.00646 -3.12367 1.07930 3.12820 1.01100 -1.06922 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00008 -0.00009 -0.00010 -0.00013 -0.00013 -0.00013 -0.00029 -0.00031 -0.00032 -0.00005 -0.00002 -0.00005 -0.00007 -0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00012 0.00012 0.00012 -0.00029 -0.00029 -0.00030 0.00005 0.00006 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 0.00009 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00011 -0.00010 -0.00011 -0.00011 -0.00013 -0.00012 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 3.99511 3.53242 3.68385 3.05294 3.03137 2.51019 2.75939 2.52349 2.76621 2.73931 2.75072 2.29326 2.29425 2.89250 2.88178 2.05443 2.85943 2.06542 2.06631 2.86406 2.06085 2.05878 2.86352 2.06128 2.05890 2.06500 2.06746 2.06319 2.06354 2.06569 2.06753 2.06352 2.05642 2.06269 2.06070 2.05606 2.06342 1.80515 1.94560 1.87833 1.77450 2.01915 2.07211 1.74660 2.05575 2.05669 2.13656 2.12570 1.84907 1.93789 1.87794 1.94040 1.94127 1.91559 1.94981 1.93398 1.93827 1.88728 1.87894 1.87262 2.18409 1.93944 2.15965 2.17253 1.93408 2.17657 1.93275 1.89661 1.81061 1.95832 1.95243 1.90677 1.93610 1.89632 1.80958 1.95783 1.95105 1.90657 1.93180 1.90559 1.94017 1.89332 1.89917 1.89280 1.94088 1.93247 1.90547 1.90194 1.89112 1.89083 1.92605 1.84420 1.92492 1.91752 1.92750 1.92206 1.91738 1.84054 1.92635 1.92604 1.93126 1.92038 -3.01412 1.03753 -0.78904 -3.13291 -1.02417 1.07239 1.29722 -0.89110 -3.13970 2.92208 -1.22050 0.99304 0.00107 -3.13587 -1.46454 0.69394 2.72129 -0.03876 3.09893 -1.42580 0.73409 2.76058 -1.03061 -3.10260 1.10380 -1.15451 3.05319 0.97977 -3.11302 -1.00735 1.07216 1.06305 -3.11446 -1.03496 -1.07739 1.02828 3.10779 1.90948 -1.22754 -2.31974 0.82643 -0.16456 2.98161 3.12627 -0.01924 0.99357 -2.15194 -1.02448 2.11320 -0.99419 -3.07716 1.11857 -3.11679 1.08344 -1.00402 1.01624 -1.06672 3.12900 1.11773 -0.99947 -3.07970 -1.00653 -3.12374 1.07922 3.12814 1.01094 -1.06929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001568 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.558934e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1141 1.8693 1.9494 1.6155 1.6041 1.3283 1.4602 1.3354 1.4638 1.4496 1.4556 1.2135 1.2141 1.5306 1.525 1.0872 1.5132 1.093 1.0934 1.5156 1.0906 1.0895 1.5153 1.0908 1.0895 1.0928 1.0941 1.0918 1.092 1.0931 1.0941 1.092 1.0882 1.0915 1.0905 1.088 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 103.4282 111.4755 107.6186 101.6715 115.6897 118.7221 100.0735 117.7851 117.8392 122.4156 121.7919 105.9436 111.0337 107.5973 111.1766 111.2259 109.7559 111.7169 110.8083 111.0547 108.1323 107.6554 107.2928 125.1395 111.1216 123.7383 124.4769 110.8139 124.7087 110.7394 108.667 103.7395 112.2044 111.8655 109.2497 110.9304 108.6508 103.681 112.176 111.7872 109.2386 110.6841 109.1822 111.1643 108.4787 108.8146 108.449 111.2048 110.7221 109.1759 108.9728 108.353 108.3362 110.3537 105.6647 110.2898 109.8662 110.4382 110.1262 109.8582 105.4548 110.3704 110.3538 110.6535 110.0299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -172.6984 59.4438 -45.2111 -179.4975 -58.6756 61.4492 74.333 -51.0489 -179.8839 167.4395 -69.9123 56.9151 0.0638 -179.6714 -83.9095 39.764 155.9218 -2.2213 177.5549 -81.6908 42.0619 158.171 -59.0565 -177.7725 63.2362 -66.1316 174.9519 56.1539 -178.366 -57.7205 61.4259 60.9047 -178.4498 -59.3034 -61.734 58.9116 178.0579 109.4065 -70.3331 -132.91 47.3504 -9.4274 170.833 179.128 -1.0964 56.9337 -123.2908 -58.6914 121.0842 -56.9628 -176.3067 64.0903 -178.5784 62.0777 -57.5252 58.2261 -61.1178 179.2792 64.0453 -57.2618 -176.4496 -57.6659 -178.973 61.8392 179.2329 57.9258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449692720 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.033,-1.5406,-.4965;-4.263,-1.0645,-.4633;-2.5854,-.2552,.0027;.4594,1.5319,.5974;3.9214,-2.0281,.0776;-2.2791,1.1681,-.67;-2.2872,.0721,1.5339;1.0052,.8247,-1.4569;3.0688,-.14,.9242;.4749,-.786,.2367;1.6188,-1.7092,-.1657;.6863,.6107,-.3149;2.938,-1.1914,.346;.6279,2.9143,.2369;5.265,-1.6618,.4444;2.0748,3.3425,.3166;5.8936,-.7362,-.5704;-2.4914,1.3902,-2.0654;-3.0344,1.0866,2.2225;.3619,-.7677,1.3196;1.4516,-2.7134,.2315;1.683,-1.8091,-1.2527;.2096,3.1008,-.7533;.0258,3.459,.9623;5.2763,-1.2275,1.445;5.8011,-2.6084,.4859;2.4902,3.1587,1.3076;2.1357,4.4146,.1255;2.6985,2.8399,-.422;5.4005,.2348,-.6086;5.8803,-1.1729,-1.5694;6.9359,-.5674,-.2967;-1.7939,.8067,-2.6683;-2.3199,2.4487,-2.2449;-3.5132,1.1396,-2.3534;-2.669,2.0791,1.9617;-2.8852,.9165,3.2855;-4.1004,1.0194,1.9998; 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0.5038684 0.1620841 0.1425995 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= 566 566 566 566 566 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 4.29D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 565 566 566 566 MxSgAt= 38 MxSgA2= 38. 1 1.55399908e+00 1.41573132e+00 5.71802586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000280790 -0.011893075 -0.004259103 -0.015908648 -0.005480757 -0.003118244 0.005127606 -0.001770587 0.001423127 -0.003910869 -0.000147863 0.010309847 0.000976509 -0.011572872 -0.005416532 0.001465893 0.006192347 0.005805735 0.004336672 -0.002234643 0.002310277 0.004313914 0.004356439 -0.014566613 0.003396120 0.011704411 0.007175526 0.002036537 0.000270280 0.003632303 -0.000555395 -0.004286094 -0.001042984 -0.000851580 -0.006012788 0.004124393 -0.008315888 -0.002053980 -0.002188590 -0.000870250 0.011555168 -0.002114403 0.011346421 0.000762184 0.004188196 0.003796662 0.001463758 -0.000180524 0.001773237 0.002809751 -0.002325846 -0.001311537 0.003860727 -0.012448603 -0.005551843 0.007968655 0.007668042 -0.000525282 0.001978496 -0.001008088 0.001238986 -0.000356170 0.000595783 0.001318032 0.001023111 -0.000232223 -0.000317912 -0.002987069 -0.001101826 -0.001068217 -0.000807388 0.001431092 -0.002760774 0.000894301 0.000424284 -0.000550634 -0.001675624 -0.000536472 -0.000096204 -0.001376989 0.001838186 -0.000384288 0.002562269 -0.000548879 -0.000248691 -0.002163834 -0.001048329 -0.002203186 0.000841975 0.000732670 -0.000893361 -0.001681061 -0.001479938 0.002268264 0.000176723 0.000958666 0.001789229 -0.001220122 0.000808363 0.000873308 0.001327202 0.001090047 -0.001330010 -0.000057987 0.000818870 0.001849598 0.000569790 -0.001964526 0.001061760 -0.001292013 0.001147410 -0.001033388 -0.001246671 -0.000901093 0.015908648 0.004427255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1982.06439796045 -1982.06439818438 -0.000000223938 -1982.06439818627 -0.000000001885 -1982.06439818677 -0.000000000504 -1982.06439818674 0.000000000035 -1982.06439818672 0.000000000016 -1982.06439818668 0.000000000044 -1982.06439819 7 1.977070203228e+03 -8.892449081247e+03 2.828736619196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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) PT48285.200S 2024-09-24T23:44:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.224436 -0.393974 0.019649 0.173418 -0.063010 -0.070198 -0.052839 -0.225841 -0.294294 0.741514 -0.571755 -0.844452 0.002822 -0.056640 -0.232362 -0.500945 -0.354106 -0.319928 -0.368628 0.284606 0.222228 0.260926 0.182755 0.180181 0.183874 0.178002 0.163667 0.162596 0.166825 0.161711 0.157712 0.160845 0.203759 0.183814 0.199995 0.187578 0.189523 0.205409 -0.00000 -88.87508 -88.81911 -77.20017 -19.17738 -19.17704 -19.16820 -19.16790 -19.12678 -19.12571 -10.31909 -10.31866 -10.23732 -10.22789 -10.22739 -10.22694 -10.22622 -10.20159 -10.16098 -10.15975 -7.96148 -7.90693 -6.68229 -5.92534 -5.92157 -5.91519 -5.87130 -5.86379 -5.86333 -4.84452 -4.84400 -4.84236 -1.12270 -1.11924 -1.09026 -1.04675 -1.03585 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2.30600 2.32502 2.34508 2.34735 2.39793 2.44540 2.45682 2.46074 2.47205 2.49217 2.49287 2.50007 2.50429 2.51480 2.51669 2.51959 2.53036 2.55036 2.56545 2.57784 2.58733 2.58950 2.59604 2.60437 2.60807 2.61636 2.62818 2.63453 2.64796 2.65224 2.65921 2.66848 2.69418 2.71174 2.71790 2.72928 2.77246 2.77509 2.78441 2.79766 2.80548 2.82142 2.84460 2.86359 2.86766 2.88093 2.89849 2.91155 2.92308 2.93026 2.94139 2.95735 2.96048 2.97468 3.00554 3.00732 3.01705 3.04458 3.06514 3.06826 3.09229 3.09681 3.11333 3.12417 3.14721 3.17415 3.19220 3.20345 3.22994 3.24205 3.27380 3.28510 3.29441 3.36508 3.37745 3.41358 3.45378 3.57728 3.58632 3.65324 3.68160 3.78870 3.79603 3.81034 3.81436 3.81735 3.81937 3.82127 3.82533 3.82731 3.85062 3.86137 3.96615 3.99327 4.00155 4.02947 4.08183 4.11904 4.13122 4.16512 4.23968 4.25371 4.28217 5.03415 5.05759 5.08033 5.09430 5.10963 5.11485 5.16130 5.20426 5.25226 5.28569 5.35120 5.40686 5.46182 5.49817 5.62146 5.63434 5.88178 5.89346 7.14636 7.95865 8.00349 13.94478 13.95626 14.02382 17.34751 17.35258 17.35746 17.46518 17.48249 17.53759 23.78841 23.83040 23.84136 23.85599 23.87598 23.91266 23.91524 23.93780 23.97546 23.98992 49.89361 49.89803 49.90983 49.92606 49.98550 50.04752 163.27066 189.15423 189.20479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.202060 -0.383066 -0.009489 0.167248 -0.073134 -0.106862 -0.069922 -0.227401 -0.298216 0.724270 -0.571244 -0.829625 -0.002630 -0.056852 -0.215554 -0.500347 -0.359682 -0.298700 -0.348926 0.290673 0.223318 0.259161 0.182080 0.183489 0.185106 0.180369 0.164655 0.165163 0.167018 0.162589 0.158838 0.162073 0.205737 0.184280 0.203629 0.191201 0.189701 0.203115 -0.00000 1.66955835e+00 1.54828119e+00 5.27790675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2436 3.9353 1.3415 5.9409 -129.6696 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923 0.8280 2.1326 -2.9606 -22.9148 -1.1931 -0.5923 241.9495 67.9953 20.4214 24.3203 33.5519 16.3520 -27.6156 14.6838 4.2934 -7.3452 -6828.7567 -1927.0231 -854.2287 -408.8404 -11.9264 -89.1327 -13.8178 -17.0155 10.6489 -1627.5573 -1316.6061 -485.5682 -18.9524 8.6252 -85.8203 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1982.0643982 3.613E-9 3.665E-6 -2.6949736,5.0040982,-2.3091246,-16.5088875,-1.904498,-0.3270915 C01 [X(C10H19O6P1S2)] 1.8017198 1.3392562 0.6506622 -0.000005252 0.000000394 -0.000000066 -0.000008768 -0.000000825 -0.000003752 0.000012624 -0.000006225 -0.000000130 -0.000005437 0.000009391 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.6057,-.5451;-4.3844,-.9937,-.4415;-2.6289,-.2728,.0043;.4188,1.5107,.5519;3.9273,-2.0542,.0366;-2.2813,1.1696,-.6348;-2.2806,.0113,1.5442;.9827,.8221,-1.5219;3.0571,-.2148,1.0123;.4492,-.815,.1778;1.6143,-1.7331,-.1996;.6535,.5907,-.377;2.9272,-1.2308,.3604;.565,2.9133,.173;5.2802,-1.6845,.4557;2.0131,3.3487,.2752;5.8898,-.6832,-.5045;-2.433,1.4499,-2.049;-2.9166,1.0888,2.2881;.3177,-.769,1.256;1.4488,-2.7455,.1775;1.7225,-1.8044,-1.2854;.1645,3.0468,-.8325;-.0685,3.4411,.885;5.237,-1.3023,1.4765;5.8198,-2.631,.4493;2.3962,3.1811,1.2848;2.084,4.417,.0503;2.6395,2.804,-.434;5.334,.2568,-.5004;5.9049,-1.0827,-1.5219;6.9202,-.4754,-.2009;-1.8156,.7698,-2.6394;-2.089,2.4734,-2.1842;-3.4811,1.3643,-2.3415;-2.6127,2.0521,1.8774;-2.5609,.9842,3.311;-4.0029,.9824,2.2572; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Malathion CONF871 octanol EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.6057,-.5451;-4.3844,-.9937,-.4415;-2.6289,-.2728,.0043;.4188,1.5107,.5519;3.9273,-2.0542,.0366;-2.2813,1.1696,-.6348;-2.2806,.0113,1.5442;.9827,.8221,-1.5219;3.0571,-.2148,1.0123;.4492,-.815,.1778;1.6143,-1.7331,-.1996;.6535,.5907,-.377;2.9272,-1.2308,.3604;.565,2.9133,.173;5.2802,-1.6845,.4557;2.0131,3.3487,.2752;5.8898,-.6832,-.5045;-2.433,1.4499,-2.049;-2.9166,1.0888,2.2881;.3177,-.769,1.256;1.4488,-2.7455,.1775;1.7225,-1.8044,-1.2854;.1645,3.0468,-.8325;-.0685,3.4411,.885;5.237,-1.3023,1.4765;5.8198,-2.631,.4493;2.3962,3.1811,1.2848;2.084,4.417,.0503;2.6395,2.804,-.434;5.334,.2568,-.5004;5.9049,-1.0827,-1.5218;6.9202,-.4754,-.2009;-1.8156,.7698,-2.6394;-2.089,2.4734,-2.1842;-3.4811,1.3643,-2.3415;-2.6127,2.0521,1.8774;-2.5609,.9842,3.311;-4.0029,.9824,2.2572; Optimization Malathion CONF871 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1141 1.8693 1.9494 1.6155 1.6041 1.3283 1.4602 1.3354 1.4638 1.4496 1.4556 1.2135 1.2141 1.5306 1.525 1.0872 1.5132 1.093 1.0934 1.5156 1.0906 1.0895 1.5153 1.0908 1.0895 1.0928 1.0941 1.0918 1.092 1.0931 1.0941 1.092 1.0882 1.0915 1.0905 1.088 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 103.4282 111.4755 107.6186 101.6715 115.6897 118.7221 100.0735 117.7851 117.8392 122.4156 121.7919 105.9436 111.0337 107.5973 111.1766 111.2259 109.7559 111.7169 110.8083 111.0547 108.1323 107.6554 107.2928 125.1395 111.1216 123.7383 124.4769 110.8139 124.7087 110.7394 108.667 103.7395 112.2044 111.8655 109.2497 110.9304 108.6508 103.681 112.176 111.7872 109.2386 110.6841 109.1822 111.1643 108.4787 108.8146 108.449 111.2048 110.7221 109.1759 108.9728 108.353 108.3362 110.3537 105.6647 110.2898 109.8662 110.4382 110.1262 109.8582 105.4548 110.3704 110.3538 110.6535 110.0299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -172.6984 59.4438 -45.2111 -179.4975 -58.6756 61.4492 74.333 -51.0489 -179.8839 167.4395 -69.9123 56.9151 0.0638 -179.6714 -83.9095 39.764 155.9218 -2.2213 177.5549 -81.6908 42.0619 158.171 -59.0565 -177.7725 63.2362 -66.1316 174.9519 56.1539 -178.366 -57.7205 61.4259 60.9047 -178.4498 -59.3034 -61.734 58.9116 178.0579 109.4065 -70.3331 -132.91 47.3504 -9.4274 170.833 179.128 -1.0964 56.9337 -123.2908 -58.6914 121.0842 -56.9628 -176.3067 64.0903 -178.5784 62.0777 -57.5252 58.2261 -61.1178 179.2792 64.0453 -57.2618 -176.4496 -57.6659 -178.973 61.8392 179.2329 57.9258 -61.262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00182 0.00189 0.00243 0.00256 0.00336 0.00499 0.00537 0.00606 0.00617 0.00684 0.01304 0.01995 0.02544 0.02948 0.03651 0.03962 0.04327 0.04336 0.04350 0.04441 0.04465 0.04527 0.04543 0.05225 0.05336 0.05634 0.06004 0.06039 0.06959 0.07940 0.08336 0.08343 0.08353 0.08365 0.09453 0.09507 0.09569 0.10289 0.10693 0.11731 0.12064 0.12331 0.12353 0.12440 0.12445 0.12697 0.13235 0.13284 0.13795 0.13996 0.14980 0.15119 0.15678 0.16472 0.16513 0.17281 0.18360 0.18624 0.18675 0.18736 0.19001 0.20138 0.21256 0.21336 0.21995 0.22071 0.23275 0.23788 0.23889 0.24353 0.24967 0.26513 0.29222 0.29474 0.29824 0.30803 0.31835 0.32114 0.32243 0.33419 0.33440 0.33504 0.33595 0.33614 0.33695 0.33796 0.33820 0.33903 0.34104 0.34212 0.34339 0.34364 0.34374 0.34860 0.34946 0.35111 0.35132 0.35401 0.35427 0.36638 0.37838 0.38200 0.46622 0.47610 0.52435 0.82070 0.82263 Angle between quadratic step and forces= 69.09 degrees. 1 2 0.00063047 0.00000033 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.99511 3.53244 3.68385 3.05291 3.03135 2.51019 2.75941 2.52350 2.76623 2.73933 2.75074 2.29325 2.29424 2.89250 2.88179 2.05443 2.85944 2.06542 2.06631 2.86404 2.06085 2.05878 2.86351 2.06128 2.05890 2.06500 2.06746 2.06319 2.06354 2.06569 2.06754 2.06351 2.05642 2.06269 2.06070 2.05606 2.06342 1.80516 1.94561 1.87830 1.77450 2.01917 2.07209 1.74661 2.05574 2.05668 2.13655 2.12567 1.84906 1.93790 1.87793 1.94040 1.94126 1.91560 1.94983 1.93397 1.93827 1.88726 1.87894 1.87261 2.18410 1.93944 2.15964 2.17253 1.93407 2.17658 1.93277 1.89660 1.81060 1.95834 1.95242 1.90677 1.93610 1.89631 1.80958 1.95784 1.95105 1.90657 1.93180 1.90559 1.94018 1.89331 1.89917 1.89279 1.94089 1.93247 1.90548 1.90193 1.89112 1.89082 1.92603 1.84420 1.92492 1.91753 1.92751 1.92206 1.91739 1.84053 1.92633 1.92604 1.93127 1.92038 -3.01416 1.03749 -0.78908 -3.13282 -1.02408 1.07249 1.29736 -0.89097 -3.13957 2.92237 -1.22020 0.99336 0.00111 -3.13586 -1.46450 0.69401 2.72135 -0.03877 3.09892 -1.42577 0.73412 2.76061 -1.03073 -3.10271 1.10368 -1.15421 3.05349 0.98007 -3.11307 -1.00741 1.07208 1.06299 -3.11454 -1.03504 -1.07746 1.02820 3.10770 1.90950 -1.22754 -2.31972 0.82642 -0.16454 2.98160 3.12637 -0.01914 0.99368 -2.15183 -1.02436 2.11332 -0.99419 -3.07713 1.11859 -3.11678 1.08346 -1.00400 1.01624 -1.06671 3.12901 1.11780 -0.99941 -3.07963 -1.00646 -3.12367 1.07930 3.12820 1.01100 -1.06922 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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2.06343 1.80514 1.94558 1.87837 1.77450 2.01913 2.07209 1.74662 2.05573 2.05668 2.13654 2.12575 1.84909 1.93788 1.87791 1.94041 1.94127 1.91560 1.94980 1.93399 1.93826 1.88729 1.87893 1.87262 2.18408 1.93944 2.15966 2.17253 1.93407 2.17657 1.93279 1.89659 1.81060 1.95833 1.95240 1.90677 1.93611 1.89631 1.80958 1.95783 1.95104 1.90658 1.93178 1.90558 1.94019 1.89331 1.89918 1.89281 1.94089 1.93245 1.90547 1.90194 1.89113 1.89083 1.92604 1.84420 1.92493 1.91752 1.92751 1.92206 1.91736 1.84054 1.92637 1.92605 1.93126 1.92036 -3.01401 1.03764 -0.78896 -3.13290 -1.02414 1.07240 1.29690 -0.89142 -3.14000 2.92130 -1.22130 0.99221 0.00106 -3.13583 -1.46426 0.69425 2.72159 -0.03877 3.09891 -1.42575 0.73414 2.76063 -1.03080 -3.10278 1.10361 -1.15487 3.05282 0.97940 -3.11300 -1.00732 1.07219 1.06307 -3.11443 -1.03492 -1.07739 1.02830 3.10780 1.90940 -1.22756 -2.31980 0.82642 -0.16460 2.98162 3.12616 -0.01935 0.99344 -2.15207 -1.02461 2.11307 -0.99406 -3.07700 1.11871 -3.11666 1.08359 -1.00389 1.01637 -1.06656 3.12915 1.11790 -0.99930 -3.07951 -1.00636 -3.12357 1.07941 3.12831 1.01111 -1.06910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.004980 0.000631 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.191013e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 556 A 556 878 575 87 87 2104.6209114426 38 38 38 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 -0.0456193973 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.359664 0.000000 2.114123 1.949408 0.000000 3.628963 5.507248 3.573430 0.000000 5.063487 8.392775 6.794056 5.028367 0.000000 3.024404 3.023339 1.615532 2.968989 7.027847 0.000000 2.900836 3.062502 1.604123 3.243409 6.714023 2.467737 0.000000 3.333714 5.768032 4.070858 2.256715 4.401513 3.400133 4.550534 0.000000 4.636503 7.622140 5.775015 3.185986 2.256688 5.755715 5.368962 3.435243 0.000000 1.869285 4.876452 3.130371 2.355829 3.694970 3.472000 3.162565 2.419482 2.803156 0.000000 2.721950 6.049002 4.492159 3.537910 2.347094 4.877610 4.610270 2.945649 2.419840 1.530648 0.000000 2.804648 5.281550 3.415434 1.328335 4.229043 3.002378 3.554661 1.213537 2.890800 1.524976 2.520887 0.000000 4.127823 7.359294 5.649351 3.720839 1.335377 5.820689 5.483207 3.396856 1.214060 2.519229 1.513151 3.005216 0.000000 4.863293 6.335586 4.514571 1.460218 6.000030 3.434319 4.289483 2.724014 4.086622 3.730145 4.778030 2.388531 4.773728 0.000000 6.441547 9.730779 8.046844 5.818282 1.463827 8.155461 7.824774 5.353809 2.722456 4.916487 3.724345 5.222727 2.398277 6.591885 0.000000 5.899315 7.765231 5.893848 2.448801 5.736938 4.900858 5.584346 3.267238 3.785755 4.448777 5.119507 3.143355 4.670548 1.515586 6.003259 0.000000 7.033260 10.279102 8.543768 5.988417 2.454327 8.379498 8.451923 5.232683 3.247133 5.484760 4.413035 5.390552 3.134448 6.461188 1.515304 5.647312 0.000000 3.663581 3.516115 2.687375 3.860154 7.555300 1.449589 3.873407 3.512670 6.502650 4.289038 5.471105 3.613862 6.459335 4.008358 8.694385 5.364257 8.729534 0.000000 4.318631 3.733903 2.674397 3.783814 7.860496 2.992281 1.455630 5.458167 6.246010 4.405283 5.889087 4.482907 6.576198 4.463680 8.845152 5.784586 9.406960 4.378840 0.000000 2.430003 5.004226 3.239711 2.388106 4.020986 3.753416 2.728231 3.269654 2.805508 1.087159 2.174793 2.151335 2.797290 3.846224 5.109331 4.559776 5.844205 4.838680 3.870041 0.000000 2.868719 6.122002 4.772052 4.395103 2.576982 5.468260 4.834933 3.979155 3.112539 2.173958 1.092976 3.474258 2.124526 5.727468 3.985358 6.121067 4.943755 6.134151 6.181691 2.519786 0.000000 2.907940 6.218041 4.790005 4.008162 2.582853 5.029735 5.227636 2.738983 3.096314 2.177401 1.093446 2.775672 2.118695 5.071850 3.962734 5.392037 4.385561 5.333124 6.531582 3.082891 1.760888 0.000000 4.825334 6.096866 4.418570 2.083487 6.398072 3.089486 4.565293 2.468623 4.733852 4.001993 5.034977 2.545465 5.230068 1.090553 7.086318 2.176132 6.841036 3.282846 4.802660 4.352702 6.018436 5.115399 0.000000 5.342613 6.328843 4.596147 2.018624 6.847310 3.516514 4.134188 3.709096 4.811657 4.345440 5.548099 3.199854 5.574595 1.089462 7.420601 2.171133 7.378491 4.261903 3.951415 4.244016 6.409178 5.952641 1.777538 0.000000 6.641959 9.815562 8.068440 5.655370 2.086587 8.190973 7.631812 5.621632 2.479879 4.984617 4.014770 5.294104 2.566279 6.426348 1.090780 5.785164 2.175707 8.878758 8.535627 4.952995 4.256778 4.497916 7.069435 7.141327 0.000000 7.048578 10.373018 8.782903 6.806985 2.020959 9.013687 8.590491 6.261575 3.713063 5.675735 4.348883 6.144317 3.214874 7.643834 1.089522 7.090650 2.169964 9.539582 9.671694 5.864322 4.380864 4.525455 8.115617 8.469502 1.777651 0.000000 6.193852 8.147793 6.230692 2.690285 5.595618 5.441512 5.655803 3.929421 3.470370 4.580950 5.192740 3.536829 4.538823 2.158951 5.716514 1.092751 5.508078 6.118206 5.797490 4.463652 6.103165 5.649318 3.079212 2.510484 5.311094 6.796989 0.000000 6.830430 8.447429 6.648978 3.386929 6.728652 5.483711 6.379076 4.075288 4.829745 5.482977 6.173122 4.107315 5.718774 2.140932 6.899857 1.094053 6.387740 5.797795 6.410286 5.609656 7.191790 6.373436 2.518200 2.506563 6.684746 7.986819 1.774515 0.000000 5.771573 7.984847 6.116781 2.752467 5.047968 5.188961 5.993317 2.802893 3.373345 4.274178 4.657380 2.974254 4.122240 2.164221 5.283110 1.091792 4.767550 5.492890 6.420444 4.583969 5.708649 4.775218 2.518608 3.078841 5.220977 6.358721 1.776416 1.773407 0.000000 6.681589 9.798747 7.996495 5.180674 2.758234 7.670982 7.888188 4.505260 2.773974 5.046774 4.229224 4.694074 2.957455 5.500369 2.164616 4.603220 1.091977 8.009281 8.748764 5.413000 4.956647 4.231743 5.883777 6.422386 2.519592 3.078526 4.513211 5.307825 3.708508 0.000000 7.074817 10.346300 8.707007 6.412813 2.698777 8.536599 8.809127 5.277978 3.909607 5.720596 4.536584 5.629270 3.525853 6.881522 2.159453 6.165424 1.093116 8.730035 9.851423 6.247559 5.050735 4.250813 7.105000 7.870210 3.079674 2.508013 6.194191 6.878764 5.191586 1.778617 0.000000 8.089525 11.319052 9.553485 6.839596 3.392063 9.357427 9.377491 6.219568 4.057460 6.490922 5.452880 6.359211 4.102376 7.211923 2.140633 6.239378 1.094093 9.726515 10.266671 6.767679 5.935691 5.473396 7.644940 8.084621 2.516056 2.506038 6.003647 6.883859 5.397532 1.772519 1.773254 0.000000 3.250535 3.813039 2.955916 3.965528 6.936626 2.096379 4.277076 3.013585 6.168265 3.946839 4.897075 3.353566 5.957751 4.262801 8.121198 5.459342 8.126608 1.091965 5.059030 4.700288 5.563162 4.580171 3.517176 4.754935 8.424512 8.910882 6.241211 5.978599 5.371139 7.480325 8.017918 9.154819 0.000000 4.509786 4.508542 3.552852 3.834256 7.850274 2.034050 4.472060 3.549666 6.627692 4.778615 5.945402 3.785667 6.734797 3.576794 8.863524 4.862277 8.743322 1.088210 4.754325 5.304718 6.732821 5.799550 2.689593 3.799810 9.018078 9.774350 5.714139 5.117072 5.052770 7.927736 8.774202 9.684723 1.784435 0.000000 4.219070 3.160027 2.984771 4.858202 8.498629 2.095257 4.285993 4.570686 7.515999 5.152080 6.336037 4.642449 7.423011 5.009332 9.689221 6.400909 9.766317 1.091527 4.671966 5.650118 6.894960 6.183364 4.289359 5.135085 9.883971 10.500351 7.140994 6.783131 6.570620 9.073208 9.734365 10.777496 1.793389 1.786913 0.000000 4.646436 4.218293 2.985693 3.352578 7.938679 2.683322 2.094374 5.098513 6.167188 4.525976 6.042352 4.229195 6.615810 3.707343 8.847675 5.064205 9.243759 3.976360 1.090475 4.114845 6.511760 6.608331 4.005727 3.063765 8.545756 9.750736 5.168637 5.566889 5.787325 8.486883 9.691837 10.078861 4.762476 4.116861 4.361922 0.000000 4.874623 4.617229 3.538199 4.094875 7.877209 3.960052 2.036347 5.994964 6.187358 4.702597 6.094293 4.907969 6.612922 4.831106 8.761102 5.977311 9.420784 5.381640 1.088018 3.947481 6.309264 6.873858 5.371279 4.258331 8.330645 9.565205 5.788325 6.632622 6.661847 8.796867 9.964828 10.215383 6.000656 5.712909 5.739450 1.788366 0.000000 4.804076 3.366564 2.922147 4.768481 8.777292 3.370910 2.101821 6.258057 7.268227 5.232202 6.705474 5.364177 7.518123 5.379438 9.825172 6.761686 10.405104 4.607183 1.091915 4.768363 6.924134 7.286728 5.583512 4.838120 9.550106 10.621171 6.835851 7.329272 7.394740 9.762631 10.803282 11.290766 5.367116 5.060872 4.643897 1.794819 1.786024 0.000000 C10H19O6PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9905,-1.7331,-.4052;-4.3347,-1.4467,-.2578;-2.6527,-.5295,.1027;.2098,1.5774,.4717;4.0489,-1.6464,.0806;-2.4634,.899,-.6276;-2.3068,-.1197,1.6145;.8022,.8241,-1.5714;3.0161,.1532,.9681;.467,-.7521,.2332;1.7114,-1.5713,-.118;.5188,.6308,-.4074;2.9771,-.9082,.3799;.2074,2.9621,.0082;5.3652,-1.1196,.4447;1.6061,3.5444,.0499;5.8534,-.1226,-.5867;-2.6683,1.0769,-2.0516;-3.0342,.9323,2.3095;.3511,-.6543,1.3098;1.6553,-2.5704,.3214;1.8064,-1.6969,-1.2001;-.2227,2.9943,-.9934;-.4629,3.4665,.7033;5.3023,-.6826,1.4422;5.9968,-2.0065,.4805;2.0224,3.477,1.058;1.5652,4.599,-.2386;2.271,3.0227,-.6413;5.2062,.7561,-.624;5.8902,-.5794,-1.5791;6.8631,.2043,-.3207;-1.9965,.4269,-2.6161;-2.4313,2.1194,-2.2546;-3.7076,.8701,-2.3132;-2.8361,1.8945,1.8362;-2.6512,.9256,3.3279;-4.1047,.717,2.3111; 0.5038684 0.1620841 0.1425995 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= 556 RedAO= T EigKep= 4.29D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 566 566 566 566 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06439818675 -1982.06439819 1 1.977070203114e+03 -8.892449078222e+03 2.828736616284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.06D+02 3.28D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.50D+01 1.67D+00. 114 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.12D-01 6.86D-02. 114 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.80D-03 4.97D-03. 114 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.49D-05 5.21D-04. 95 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 4.04D-08 1.49D-05. 32 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 5.83D-11 5.61D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 7.44D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 700 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.999 9.121 261.731 -0.246 11.464 232.974 330.207 11.434 289.799 1.608 19.534 265.917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26950.300S 2024-09-25T00:44:29.000 -88.87508 -88.81911 -77.20017 -19.17738 -19.17704 -19.16820 -19.16790 -19.12678 -19.12571 -10.31909 -10.31866 -10.23732 -10.22789 -10.22739 -10.22694 -10.22622 -10.20159 -10.16098 -10.15975 -7.96148 -7.90693 -6.68229 -5.92534 -5.92157 -5.91519 -5.87130 -5.86379 -5.86333 -4.84452 -4.84400 -4.84236 -1.12270 -1.11924 -1.09026 -1.04675 -1.03585 -1.03473 -0.84678 -0.79228 -0.78120 -0.76861 -0.73131 -0.71104 -0.70681 -0.68968 -0.66014 -0.62703 -0.57812 -0.56522 -0.55465 -0.53566 -0.52813 -0.52408 -0.50507 -0.49788 -0.49422 -0.48708 -0.47959 -0.47191 -0.46293 -0.45597 -0.45146 -0.44774 -0.43631 -0.42656 -0.41591 -0.40903 -0.40199 -0.39320 -0.38689 -0.37951 -0.37691 -0.36868 -0.36780 -0.35844 -0.35149 -0.34615 -0.34274 -0.32985 -0.32066 -0.31831 -0.31388 -0.30221 -0.29655 -0.27922 -0.25976 -0.25196 -0.03664 -0.02071 -0.01160 0.00106 0.00299 0.01093 0.01356 0.01874 0.02256 0.02686 0.03258 0.03509 0.03801 0.04264 0.04455 0.04777 0.05156 0.05386 0.05852 0.06007 0.06853 0.07564 0.07600 0.07637 0.07979 0.08126 0.08371 0.08673 0.09099 0.09355 0.09614 0.10065 0.10420 0.11006 0.11222 0.11408 0.12034 0.12225 0.12555 0.12893 0.12945 0.13507 0.13962 0.14393 0.14608 0.14855 0.15500 0.15643 0.16180 0.16379 0.16870 0.17025 0.17100 0.17886 0.18024 0.18503 0.18748 0.19050 0.19264 0.19656 0.20168 0.20487 0.20795 0.20814 0.21257 0.21677 0.21819 0.22558 0.22861 0.23112 0.23430 0.23676 0.23742 0.24526 0.24663 0.24965 0.25581 0.25987 0.26501 0.26767 0.26951 0.27150 0.27647 0.28188 0.28242 0.29248 0.29355 0.29849 0.30202 0.30590 0.31457 0.31546 0.31916 0.32216 0.32491 0.32578 0.33399 0.33941 0.34001 0.34283 0.34912 0.35210 0.35656 0.36167 0.36767 0.36968 0.37380 0.37576 0.38153 0.38540 0.39422 0.40241 0.40390 0.40824 0.41493 0.41656 0.42347 0.42671 0.43633 0.44362 0.45030 0.45442 0.46633 0.47424 0.48259 0.48624 0.49504 0.50333 0.50627 0.51139 0.51442 0.52951 0.53795 0.54275 0.54821 0.55763 0.56043 0.57022 0.57396 0.57848 0.58645 0.59420 0.60265 0.61104 0.61828 0.62569 0.63352 0.63480 0.64327 0.64972 0.65237 0.66741 0.67425 0.67994 0.68212 0.68465 0.69109 0.69523 0.69829 0.70432 0.71276 0.71648 0.72223 0.73094 0.73622 0.74357 0.74622 0.75548 0.75843 0.76231 0.76333 0.76720 0.77776 0.78192 0.78893 0.79238 0.81214 0.83130 0.84070 0.86019 0.86610 0.87750 0.88853 0.89816 0.90401 0.91887 0.92304 0.93917 0.94396 0.95352 0.96866 0.97989 0.98299 0.98523 1.00627 1.01727 1.02663 1.04121 1.04617 1.05549 1.07240 1.08488 1.09415 1.10652 1.12268 1.12727 1.13908 1.15284 1.16307 1.16677 1.17921 1.20169 1.20758 1.21780 1.22967 1.24811 1.25172 1.25949 1.26818 1.27713 1.28109 1.28903 1.29688 1.30730 1.31858 1.34812 1.34888 1.35182 1.36461 1.38169 1.39553 1.40495 1.41739 1.42060 1.44467 1.46553 1.47134 1.47722 1.48903 1.50290 1.52178 1.53110 1.54033 1.54783 1.54869 1.54966 1.56084 1.56466 1.56969 1.57631 1.57735 1.58647 1.59568 1.59838 1.61149 1.61722 1.62141 1.62761 1.63605 1.63668 1.64275 1.65754 1.66166 1.67422 1.68021 1.68386 1.69341 1.70538 1.70714 1.71943 1.73270 1.73504 1.74168 1.75395 1.75554 1.76428 1.77479 1.77618 1.78283 1.79565 1.81534 1.81997 1.83278 1.83874 1.84428 1.85904 1.86543 1.87502 1.89858 1.91237 1.92188 1.93040 1.94532 1.95380 1.97408 1.98128 1.99250 2.01371 2.02755 2.04367 2.06213 2.06606 2.09834 2.10614 2.11519 2.12281 2.13486 2.15901 2.16318 2.17521 2.17997 2.18967 2.21613 2.23306 2.23478 2.27661 2.29624 2.30600 2.32502 2.34508 2.34735 2.39793 2.44540 2.45682 2.46074 2.47205 2.49217 2.49287 2.50007 2.50429 2.51480 2.51669 2.51959 2.53036 2.55036 2.56545 2.57784 2.58733 2.58950 2.59604 2.60437 2.60807 2.61636 2.62818 2.63453 2.64796 2.65224 2.65921 2.66848 2.69418 2.71174 2.71790 2.72928 2.77246 2.77509 2.78441 2.79766 2.80548 2.82142 2.84460 2.86359 2.86766 2.88093 2.89849 2.91155 2.92308 2.93026 2.94139 2.95735 2.96048 2.97468 3.00554 3.00732 3.01705 3.04458 3.06514 3.06826 3.09229 3.09681 3.11333 3.12417 3.14721 3.17415 3.19220 3.20345 3.22994 3.24205 3.27380 3.28510 3.29441 3.36508 3.37745 3.41358 3.45378 3.57728 3.58632 3.65324 3.68160 3.78870 3.79603 3.81034 3.81436 3.81735 3.81937 3.82127 3.82533 3.82731 3.85062 3.86137 3.96615 3.99327 4.00155 4.02947 4.08183 4.11904 4.13122 4.16512 4.23968 4.25371 4.28217 5.03415 5.05759 5.08033 5.09430 5.10963 5.11485 5.16130 5.20426 5.25226 5.28569 5.35120 5.40686 5.46182 5.49817 5.62146 5.63434 5.88178 5.89346 7.14636 7.95865 8.00349 13.94478 13.95626 14.02382 17.34751 17.35258 17.35746 17.46518 17.48249 17.53759 23.78841 23.83040 23.84136 23.85599 23.87598 23.91266 23.91524 23.93780 23.97546 23.98992 49.89361 49.89803 49.90983 49.92606 49.98550 50.04752 163.27066 189.15423 189.20479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.202060 -0.383066 -0.009489 0.167248 -0.073134 -0.106862 -0.069922 -0.227401 -0.298216 0.724271 -0.571244 -0.829625 -0.002630 -0.056852 -0.215554 -0.500347 -0.359682 -0.298700 -0.348926 0.290673 0.223318 0.259161 0.182080 0.183489 0.185106 0.180369 0.164655 0.165163 0.167018 0.162589 0.158838 0.162073 0.205737 0.184280 0.203629 0.191201 0.189701 0.203115 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O O C C C C C C C C C C -0.202060 -0.383066 -0.009489 0.167248 -0.073134 -0.106862 -0.069922 -0.227401 -0.298216 1.014943 -0.088766 -0.829625 -0.002630 0.308716 0.149921 -0.003511 0.123817 0.294946 0.235091 -0.00000 1.66955812e+00 1.54828141e+00 5.27790464e-01 3.16999151e+02 9.12106139e+00 2.61730599e+02 -2.46277099e-01 1.14636662e+01 2.32973945e+02 -7.0319 0.0011 0.0026 0.0026 5.3438 12.2899 21.2800 25.7268 32.1797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0316 24.8956 32.0984 49.1098 51.9924 56.1351 71.3221 77.3197 95.6756 96.9702 104.3607 115.8291 117.9266 126.8126 147.6490 155.6196 159.9616 170.2050 192.5150 201.9018 213.5859 254.1003 266.0880 284.1840 302.8716 336.8260 344.8329 354.8412 370.0026 416.2606 425.6398 463.5691 505.5315 535.4908 577.9789 620.6831 655.8612 688.2376 719.8078 764.1273 782.4554 804.2447 807.4152 837.4319 865.2695 868.1656 896.8505 940.1298 1001.5749 1006.0182 1011.3616 1018.9459 1032.3761 1093.4245 1110.6165 1112.4287 1164.1075 1168.8463 1180.2975 1186.1739 1188.7332 1189.9560 1195.7147 1200.4308 1224.0191 1270.1449 1322.7642 1323.2572 1370.0990 1385.0990 1399.8266 1402.8088 1417.8226 1418.7271 1436.6584 1469.0213 1470.7489 1471.3440 1472.0056 1478.5027 1480.6372 1481.9223 1482.6427 1482.9333 1483.2155 1499.5165 1499.9467 1731.4473 1733.2709 3033.0765 3034.4426 3043.5036 3047.8824 3059.8189 3077.5239 3078.4488 3099.7378 3101.4969 3102.0497 3107.3220 3108.5346 3124.1719 3131.7716 3137.8175 3138.7440 3140.5872 3154.0456 3159.4357 4.4546 4.4660 3.9803 3.5724 3.6025 3.4365 4.7035 3.0016 3.8207 2.0341 3.7751 1.3463 2.0573 2.3324 4.2512 4.2544 4.3702 5.8717 2.2859 2.2766 1.4294 1.8555 3.0186 5.6944 9.2446 7.5527 3.4646 3.5419 8.4075 5.8120 3.7263 3.7163 8.9857 4.2518 2.5277 18.6685 6.3684 4.6733 4.9635 9.2166 9.5542 1.7235 1.3685 2.2317 2.7064 3.4403 3.1798 3.1623 2.8581 9.7764 3.0554 3.2344 10.4486 3.5438 2.0035 2.0348 1.2526 1.2589 2.2009 1.7704 1.3194 1.3171 1.7282 1.8945 1.5245 1.4330 1.1207 1.1341 1.4371 1.3242 1.3324 1.3985 1.3766 1.4134 1.0968 1.1288 1.0390 1.0397 1.1147 1.0467 1.0494 1.0522 1.0455 1.0547 1.0505 1.0994 1.0964 10.9644 10.6326 1.0354 1.0355 1.0298 1.0296 1.0602 1.0623 1.0616 1.0989 1.1027 1.0988 1.1033 1.1037 1.1088 1.1084 1.1094 1.1094 1.0871 1.1060 1.1072 0.0012 0.0016 0.0024 0.0051 0.0057 0.0064 0.0141 0.0106 0.0206 0.0113 0.0242 0.0106 0.0169 0.0221 0.0546 0.0607 0.0659 0.1002 0.0499 0.0547 0.0384 0.0706 0.1259 0.2710 0.4996 0.5048 0.2427 0.2628 0.6782 0.5933 0.3978 0.4705 1.3530 0.7183 0.4975 4.2374 1.6140 1.3042 1.5152 3.1707 3.4464 0.6568 0.5256 0.9221 1.1938 1.5278 1.5069 1.6468 1.6893 5.8297 1.8413 1.9786 6.5612 2.4963 1.4560 1.4836 1.0002 1.0134 1.8065 1.4676 1.0985 1.0988 1.4558 1.6085 1.3458 1.3621 1.1553 1.1700 1.5894 1.4968 1.5383 1.6214 1.6304 1.6762 1.3338 1.4352 1.3241 1.3262 1.4230 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.6057,-.5451;-4.3844,-.9937,-.4415;-2.6289,-.2728,.0043;.4188,1.5107,.5519;3.9273,-2.0542,.0366;-2.2813,1.1696,-.6348;-2.2806,.0113,1.5442;.9827,.8221,-1.5219;3.0571,-.2148,1.0123;.4492,-.815,.1778;1.6143,-1.7331,-.1996;.6535,.5907,-.377;2.9272,-1.2308,.3604;.565,2.9133,.173;5.2802,-1.6845,.4557;2.0131,3.3487,.2752;5.8898,-.6832,-.5045;-2.433,1.4499,-2.049;-2.9166,1.0888,2.2881;.3177,-.769,1.256;1.4488,-2.7455,.1775;1.7225,-1.8044,-1.2854;.1645,3.0468,-.8325;-.0685,3.4411,.885;5.237,-1.3023,1.4765;5.8198,-2.631,.4493;2.3962,3.1811,1.2848;2.084,4.417,.0503;2.6395,2.804,-.434;5.334,.2568,-.5004;5.9049,-1.0827,-1.5219;6.9202,-.4754,-.2009;-1.8156,.7698,-2.6394;-2.089,2.4734,-2.1842;-3.4811,1.3643,-2.3415;-2.6127,2.0521,1.8774;-2.5609,.9842,3.311;-4.0029,.9824,2.2572; Gaussian 16 25-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.6057,-.5451;-4.3844,-.9937,-.4415;-2.6289,-.2728,.0043;.4188,1.5107,.5519;3.9273,-2.0542,.0366;-2.2813,1.1696,-.6348;-2.2806,.0113,1.5442;.9827,.8221,-1.5219;3.0571,-.2148,1.0123;.4492,-.815,.1778;1.6143,-1.7331,-.1996;.6535,.5907,-.377;2.9272,-1.2308,.3604;.565,2.9133,.173;5.2802,-1.6845,.4557;2.0131,3.3487,.2752;5.8898,-.6832,-.5045;-2.433,1.4499,-2.049;-2.9166,1.0888,2.2881;.3177,-.769,1.256;1.4488,-2.7455,.1775;1.7225,-1.8044,-1.2854;.1645,3.0468,-.8325;-.0685,3.4411,.885;5.237,-1.3023,1.4765;5.8198,-2.631,.4493;2.3962,3.1811,1.2848;2.084,4.417,.0503;2.6395,2.804,-.434;5.334,.2568,-.5004;5.9049,-1.0827,-1.5218;6.9202,-.4754,-.2009;-1.8156,.7698,-2.6394;-2.089,2.4734,-2.1842;-3.4811,1.3643,-2.3415;-2.6127,2.0521,1.8774;-2.5609,.9842,3.311;-4.0029,.9824,2.2572; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Malathion CONF871 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 575 A 556 A 556 878 575 87 87 2104.6209114426 38 38 38 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 -0.0456193973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.359664 0.000000 2.114123 1.949408 0.000000 3.628963 5.507248 3.573430 0.000000 5.063487 8.392775 6.794056 5.028367 0.000000 3.024404 3.023339 1.615532 2.968989 7.027847 0.000000 2.900836 3.062502 1.604123 3.243409 6.714023 2.467737 0.000000 3.333714 5.768032 4.070858 2.256715 4.401513 3.400133 4.550534 0.000000 4.636503 7.622140 5.775015 3.185986 2.256688 5.755715 5.368962 3.435243 0.000000 1.869285 4.876452 3.130371 2.355829 3.694970 3.472000 3.162565 2.419482 2.803156 0.000000 2.721950 6.049002 4.492159 3.537910 2.347094 4.877610 4.610270 2.945649 2.419840 1.530648 0.000000 2.804648 5.281550 3.415434 1.328335 4.229043 3.002378 3.554661 1.213537 2.890800 1.524976 2.520887 0.000000 4.127823 7.359294 5.649351 3.720839 1.335377 5.820689 5.483207 3.396856 1.214060 2.519229 1.513151 3.005216 0.000000 4.863293 6.335586 4.514571 1.460218 6.000030 3.434319 4.289483 2.724014 4.086622 3.730145 4.778030 2.388531 4.773728 0.000000 6.441547 9.730779 8.046844 5.818282 1.463827 8.155461 7.824774 5.353809 2.722456 4.916487 3.724345 5.222727 2.398277 6.591885 0.000000 5.899315 7.765231 5.893848 2.448801 5.736938 4.900858 5.584346 3.267238 3.785755 4.448777 5.119507 3.143355 4.670548 1.515586 6.003259 0.000000 7.033260 10.279102 8.543768 5.988417 2.454327 8.379498 8.451923 5.232683 3.247133 5.484760 4.413035 5.390552 3.134448 6.461188 1.515304 5.647312 0.000000 3.663581 3.516115 2.687375 3.860154 7.555300 1.449589 3.873407 3.512670 6.502650 4.289038 5.471105 3.613862 6.459335 4.008358 8.694385 5.364257 8.729534 0.000000 4.318631 3.733903 2.674397 3.783814 7.860496 2.992281 1.455630 5.458167 6.246010 4.405283 5.889087 4.482907 6.576198 4.463680 8.845152 5.784586 9.406960 4.378840 0.000000 2.430003 5.004226 3.239711 2.388106 4.020986 3.753416 2.728231 3.269654 2.805508 1.087159 2.174793 2.151335 2.797290 3.846224 5.109331 4.559776 5.844205 4.838680 3.870041 0.000000 2.868719 6.122002 4.772052 4.395103 2.576982 5.468260 4.834933 3.979155 3.112539 2.173958 1.092976 3.474258 2.124526 5.727468 3.985358 6.121067 4.943755 6.134151 6.181691 2.519786 0.000000 2.907940 6.218041 4.790005 4.008162 2.582853 5.029735 5.227636 2.738983 3.096314 2.177401 1.093446 2.775672 2.118695 5.071850 3.962734 5.392037 4.385561 5.333124 6.531582 3.082891 1.760888 0.000000 4.825334 6.096866 4.418570 2.083487 6.398072 3.089486 4.565293 2.468623 4.733852 4.001993 5.034977 2.545465 5.230068 1.090553 7.086318 2.176132 6.841036 3.282846 4.802660 4.352702 6.018436 5.115399 0.000000 5.342613 6.328843 4.596147 2.018624 6.847310 3.516514 4.134188 3.709096 4.811657 4.345440 5.548099 3.199854 5.574595 1.089462 7.420601 2.171133 7.378491 4.261903 3.951415 4.244016 6.409178 5.952641 1.777538 0.000000 6.641959 9.815562 8.068440 5.655370 2.086587 8.190973 7.631812 5.621632 2.479879 4.984617 4.014770 5.294104 2.566279 6.426348 1.090780 5.785164 2.175707 8.878758 8.535627 4.952995 4.256778 4.497916 7.069435 7.141327 0.000000 7.048578 10.373018 8.782903 6.806985 2.020959 9.013687 8.590491 6.261575 3.713063 5.675735 4.348883 6.144317 3.214874 7.643834 1.089522 7.090650 2.169964 9.539582 9.671694 5.864322 4.380864 4.525455 8.115617 8.469502 1.777651 0.000000 6.193852 8.147793 6.230692 2.690285 5.595618 5.441512 5.655803 3.929421 3.470370 4.580950 5.192740 3.536829 4.538823 2.158951 5.716514 1.092751 5.508078 6.118206 5.797490 4.463652 6.103165 5.649318 3.079212 2.510484 5.311094 6.796989 0.000000 6.830430 8.447429 6.648978 3.386929 6.728652 5.483711 6.379076 4.075288 4.829745 5.482977 6.173122 4.107315 5.718774 2.140932 6.899857 1.094053 6.387740 5.797795 6.410286 5.609656 7.191790 6.373436 2.518200 2.506563 6.684746 7.986819 1.774515 0.000000 5.771573 7.984847 6.116781 2.752467 5.047968 5.188961 5.993317 2.802893 3.373345 4.274178 4.657380 2.974254 4.122240 2.164221 5.283110 1.091792 4.767550 5.492890 6.420444 4.583969 5.708649 4.775218 2.518608 3.078841 5.220977 6.358721 1.776416 1.773407 0.000000 6.681589 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5.059030 4.700288 5.563162 4.580171 3.517176 4.754935 8.424512 8.910882 6.241211 5.978599 5.371139 7.480325 8.017918 9.154819 0.000000 4.509786 4.508542 3.552852 3.834256 7.850274 2.034050 4.472060 3.549666 6.627692 4.778615 5.945402 3.785667 6.734797 3.576794 8.863524 4.862277 8.743322 1.088210 4.754325 5.304718 6.732821 5.799550 2.689593 3.799810 9.018078 9.774350 5.714139 5.117072 5.052770 7.927736 8.774202 9.684723 1.784435 0.000000 4.219070 3.160027 2.984771 4.858202 8.498629 2.095257 4.285993 4.570686 7.515999 5.152080 6.336037 4.642449 7.423011 5.009332 9.689221 6.400909 9.766317 1.091527 4.671966 5.650118 6.894960 6.183364 4.289359 5.135085 9.883971 10.500351 7.140994 6.783131 6.570620 9.073208 9.734365 10.777496 1.793389 1.786913 0.000000 4.646436 4.218293 2.985693 3.352578 7.938679 2.683322 2.094374 5.098513 6.167188 4.525976 6.042352 4.229195 6.615810 3.707343 8.847675 5.064205 9.243759 3.976360 1.090475 4.114845 6.511760 6.608331 4.005727 3.063765 8.545756 9.750736 5.168637 5.566889 5.787325 8.486883 9.691837 10.078861 4.762476 4.116861 4.361922 0.000000 4.874623 4.617229 3.538199 4.094875 7.877209 3.960052 2.036347 5.994964 6.187358 4.702597 6.094293 4.907969 6.612922 4.831106 8.761102 5.977311 9.420784 5.381640 1.088018 3.947481 6.309264 6.873858 5.371279 4.258331 8.330645 9.565205 5.788325 6.632622 6.661847 8.796867 9.964828 10.215383 6.000656 5.712909 5.739450 1.788366 0.000000 4.804076 3.366564 2.922147 4.768481 8.777292 3.370910 2.101821 6.258057 7.268227 5.232202 6.705474 5.364177 7.518123 5.379438 9.825172 6.761686 10.405104 4.607183 1.091915 4.768363 6.924134 7.286728 5.583512 4.838120 9.550106 10.621171 6.835851 7.329272 7.394740 9.762631 10.803282 11.290766 5.367116 5.060872 4.643897 1.794819 1.786024 0.000000 C10H19O6PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9905,-1.7331,-.4052;-4.3347,-1.4467,-.2578;-2.6527,-.5295,.1027;.2098,1.5774,.4717;4.0489,-1.6464,.0806;-2.4634,.899,-.6276;-2.3068,-.1197,1.6145;.8022,.8241,-1.5714;3.0161,.1532,.9681;.467,-.7521,.2332;1.7114,-1.5713,-.118;.5188,.6308,-.4074;2.9771,-.9082,.3799;.2074,2.9621,.0082;5.3652,-1.1196,.4447;1.6061,3.5444,.0499;5.8534,-.1226,-.5867;-2.6683,1.0769,-2.0516;-3.0342,.9323,2.3095;.3511,-.6543,1.3098;1.6553,-2.5704,.3214;1.8064,-1.6969,-1.2001;-.2227,2.9943,-.9934;-.4629,3.4665,.7033;5.3023,-.6826,1.4422;5.9968,-2.0065,.4805;2.0224,3.477,1.058;1.5652,4.599,-.2386;2.271,3.0227,-.6413;5.2062,.7561,-.624;5.8902,-.5794,-1.5791;6.8631,.2043,-.3207;-1.9965,.4269,-2.6161;-2.4313,2.1194,-2.2546;-3.7076,.8701,-2.3132;-2.8361,1.8945,1.8362;-2.6512,.9256,3.3279;-4.1047,.717,2.3111; 0.5038684 0.1620841 0.1425995 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= 556 RedAO= T EigKep= 4.29D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 566 566 566 566 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06439818668 -1982.06439819 1 1.977070203051e+03 -8.892449078389e+03 2.828736616515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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. PT315.100S 2024-09-25T00:45:11.000 -88.87508 -88.81911 -77.20017 -19.17738 -19.17704 -19.16820 -19.16790 -19.12678 -19.12571 -10.31909 -10.31866 -10.23732 -10.22789 -10.22739 -10.22694 -10.22622 -10.20159 -10.16098 -10.15975 -7.96148 -7.90693 -6.68229 -5.92534 -5.92157 -5.91519 -5.87130 -5.86379 -5.86333 -4.84452 -4.84400 -4.84236 -1.12270 -1.11924 -1.09026 -1.04675 -1.03585 -1.03473 -0.84678 -0.79228 -0.78120 -0.76861 -0.73131 -0.71104 -0.70681 -0.68968 -0.66014 -0.62703 -0.57812 -0.56522 -0.55465 -0.53566 -0.52813 -0.52408 -0.50507 -0.49788 -0.49422 -0.48708 -0.47959 -0.47191 -0.46293 -0.45597 -0.45146 -0.44774 -0.43631 -0.42656 -0.41591 -0.40903 -0.40199 -0.39320 -0.38689 -0.37951 -0.37691 -0.36868 -0.36780 -0.35844 -0.35149 -0.34615 -0.34274 -0.32985 -0.32066 -0.31831 -0.31388 -0.30221 -0.29655 -0.27922 -0.25976 -0.25196 -0.03664 -0.02071 -0.01160 0.00106 0.00299 0.01093 0.01356 0.01874 0.02256 0.02686 0.03258 0.03509 0.03801 0.04264 0.04455 0.04777 0.05156 0.05386 0.05852 0.06007 0.06853 0.07564 0.07600 0.07637 0.07979 0.08126 0.08371 0.08673 0.09099 0.09355 0.09614 0.10065 0.10420 0.11006 0.11222 0.11408 0.12034 0.12225 0.12555 0.12893 0.12945 0.13507 0.13962 0.14393 0.14608 0.14855 0.15500 0.15643 0.16180 0.16379 0.16870 0.17025 0.17100 0.17886 0.18024 0.18503 0.18748 0.19050 0.19264 0.19656 0.20168 0.20487 0.20795 0.20814 0.21257 0.21677 0.21819 0.22558 0.22861 0.23112 0.23430 0.23676 0.23742 0.24526 0.24663 0.24965 0.25581 0.25987 0.26501 0.26767 0.26951 0.27150 0.27647 0.28188 0.28242 0.29248 0.29355 0.29849 0.30202 0.30590 0.31457 0.31546 0.31916 0.32216 0.32491 0.32578 0.33399 0.33941 0.34001 0.34283 0.34912 0.35210 0.35656 0.36167 0.36767 0.36968 0.37380 0.37576 0.38153 0.38540 0.39422 0.40241 0.40390 0.40824 0.41493 0.41656 0.42347 0.42671 0.43633 0.44362 0.45030 0.45442 0.46633 0.47424 0.48259 0.48624 0.49504 0.50333 0.50627 0.51139 0.51442 0.52951 0.53795 0.54275 0.54821 0.55763 0.56043 0.57022 0.57396 0.57848 0.58645 0.59420 0.60265 0.61104 0.61828 0.62569 0.63352 0.63480 0.64327 0.64972 0.65237 0.66741 0.67425 0.67994 0.68212 0.68465 0.69109 0.69523 0.69829 0.70432 0.71276 0.71648 0.72223 0.73094 0.73622 0.74357 0.74622 0.75548 0.75843 0.76231 0.76333 0.76720 0.77776 0.78192 0.78893 0.79238 0.81214 0.83130 0.84070 0.86019 0.86610 0.87750 0.88853 0.89816 0.90401 0.91887 0.92304 0.93917 0.94396 0.95352 0.96866 0.97989 0.98299 0.98523 1.00627 1.01727 1.02663 1.04121 1.04617 1.05549 1.07240 1.08488 1.09415 1.10652 1.12268 1.12727 1.13908 1.15284 1.16307 1.16677 1.17921 1.20169 1.20758 1.21780 1.22967 1.24811 1.25172 1.25949 1.26818 1.27713 1.28109 1.28903 1.29688 1.30730 1.31858 1.34812 1.34888 1.35182 1.36461 1.38169 1.39553 1.40495 1.41739 1.42060 1.44467 1.46553 1.47134 1.47722 1.48903 1.50290 1.52178 1.53110 1.54033 1.54783 1.54869 1.54966 1.56084 1.56466 1.56969 1.57631 1.57735 1.58647 1.59568 1.59838 1.61149 1.61722 1.62141 1.62761 1.63605 1.63668 1.64275 1.65754 1.66166 1.67422 1.68021 1.68386 1.69341 1.70538 1.70714 1.71943 1.73270 1.73504 1.74168 1.75395 1.75554 1.76428 1.77479 1.77618 1.78283 1.79565 1.81534 1.81997 1.83278 1.83874 1.84428 1.85904 1.86543 1.87502 1.89858 1.91237 1.92188 1.93040 1.94532 1.95380 1.97408 1.98128 1.99250 2.01371 2.02755 2.04367 2.06213 2.06606 2.09834 2.10614 2.11519 2.12281 2.13486 2.15901 2.16318 2.17521 2.17997 2.18967 2.21613 2.23306 2.23478 2.27661 2.29624 2.30600 2.32502 2.34508 2.34735 2.39793 2.44540 2.45682 2.46074 2.47205 2.49217 2.49287 2.50007 2.50429 2.51480 2.51669 2.51959 2.53036 2.55036 2.56545 2.57784 2.58733 2.58950 2.59604 2.60437 2.60807 2.61636 2.62818 2.63453 2.64796 2.65224 2.65921 2.66848 2.69418 2.71174 2.71790 2.72928 2.77246 2.77509 2.78441 2.79766 2.80548 2.82142 2.84460 2.86359 2.86766 2.88093 2.89849 2.91155 2.92308 2.93026 2.94139 2.95735 2.96048 2.97468 3.00554 3.00732 3.01705 3.04458 3.06514 3.06826 3.09229 3.09681 3.11333 3.12417 3.14721 3.17415 3.19220 3.20345 3.22994 3.24205 3.27380 3.28510 3.29441 3.36508 3.37745 3.41358 3.45378 3.57728 3.58632 3.65324 3.68160 3.78870 3.79603 3.81034 3.81436 3.81735 3.81937 3.82127 3.82533 3.82731 3.85062 3.86137 3.96615 3.99327 4.00155 4.02947 4.08183 4.11904 4.13122 4.16512 4.23968 4.25371 4.28217 5.03415 5.05759 5.08033 5.09430 5.10963 5.11485 5.16130 5.20426 5.25226 5.28569 5.35120 5.40686 5.46182 5.49817 5.62146 5.63434 5.88178 5.89346 7.14636 7.95865 8.00349 13.94478 13.95626 14.02382 17.34751 17.35258 17.35746 17.46518 17.48249 17.53759 23.78841 23.83040 23.84136 23.85599 23.87598 23.91266 23.91524 23.93780 23.97546 23.98992 49.89361 49.89803 49.90983 49.92606 49.98550 50.04752 163.27066 189.15423 189.20479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.202060 -0.383066 -0.009489 0.167248 -0.073134 -0.106862 -0.069922 -0.227401 -0.298216 0.724270 -0.571244 -0.829625 -0.002630 -0.056852 -0.215554 -0.500347 -0.359682 -0.298700 -0.348926 0.290673 0.223318 0.259161 0.182080 0.183489 0.185106 0.180369 0.164655 0.165163 0.167018 0.162589 0.158838 0.162073 0.205737 0.184280 0.203629 0.191201 0.189701 0.203115 -0.00000 4.2436 3.9353 1.3415 5.9409 -129.6696 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923 0.8280 2.1326 -2.9606 -22.9148 -1.1931 -0.5923 241.9496 67.9953 20.4214 24.3203 33.5519 16.3520 -27.6156 14.6838 4.2934 -7.3452 -6828.7568 -1927.0231 -854.2287 -408.8404 -11.9264 -89.1327 -13.8178 -17.0155 10.6489 -1627.5573 -1316.6061 -485.5682 -18.9524 8.6252 -85.8203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-25T00:00:00.000 0 Wavefunction Malathion CONF871 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.0643982 RMSD=3.023e-09 Dipole=1.8017199,1.3392562,0.6506625 Quadrupole=-2.6949754,5.0040994,-2.309124,-16.5088883,-1.9044983,-0.3270915 PG=C01 [X(C10H19O6P1S2)] 0 -1.0825854379 -1.6056835963 -0.5450939871 0 -4.384423265 -0.9937353274 -0.4415249703 0 -2.6289361331 -0.27283358 0.0042947323 0 0.418768015 1.5107181643 0.5518782683 0 3.9273432819 -2.0542250371 0.0365626294 0 -2.2812712526 1.1695856946 -0.6348440542 0 -2.2806325739 0.0112778489 1.5441573204 0 0.9826651421 0.8221159468 -1.5219129079 0 3.057132751 -0.2148427101 1.0122920517 0 0.4492353032 -0.8150257001 0.1778257925 0 1.6143408389 -1.7331474654 -0.1996177682 0 0.6534625717 0.5906645633 -0.3770424032 0 2.9272078589 -1.2307613411 0.3603947417 0 0.5650157718 2.9133192247 0.1729876696 0 5.2802481164 -1.6844609601 0.4557430279 0 2.0131279381 3.3486726678 0.2751687093 0 5.8897931042 -0.683170395 -0.504474323 0 -2.4330306518 1.4498896932 -2.0489544381 0 -2.9166114506 1.0887517969 2.2880914761 0 0.3177159763 -0.7689805726 1.2560170267 0 1.4488279102 -2.7455452895 0.1775457239 0 1.722520959 -1.8044191057 -1.2853623147 0 0.1644876179 3.0468468176 -0.8325234328 0 -0.0685491622 3.4411046137 0.8850025299 0 5.2369742463 -1.3023257284 1.4764789234 0 5.8197517651 -2.6310092716 0.4493400293 0 2.3962282918 3.1811019367 1.2847523862 0 2.0840460464 4.4170055241 0.0502526961 0 2.639482852 2.8039571733 -0.4340383909 0 5.3340219786 0.2567851916 -0.5004127206 0 5.9049361136 -1.0826930756 -1.521850316 0 6.9201954659 -0.475447378 -0.2008924582 0 -1.815595152 0.7697571794 -2.639361397 0 -2.0889549679 2.4733746931 -2.1842017142 0 -3.481145761 1.3642596394 -2.3414504969 0 -2.6126617479 2.0521333626 1.8774271256 0 -2.560855801 0.984184123 3.310973093 0 -4.0028932684 0.9823700032 2.2572141769 Gaussian 16 25-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.6057,-.5451;-4.3844,-.9937,-.4415;-2.6289,-.2728,.0043;.4188,1.5107,.5519;3.9273,-2.0542,.0366;-2.2813,1.1696,-.6348;-2.2806,.0113,1.5442;.9827,.8221,-1.5219;3.0571,-.2148,1.0123;.4492,-.815,.1778;1.6143,-1.7331,-.1996;.6535,.5907,-.377;2.9272,-1.2308,.3604;.565,2.9133,.173;5.2802,-1.6845,.4557;2.0131,3.3487,.2752;5.8898,-.6832,-.5045;-2.433,1.4499,-2.049;-2.9166,1.0888,2.2881;.3177,-.769,1.256;1.4488,-2.7455,.1775;1.7225,-1.8044,-1.2854;.1645,3.0468,-.8325;-.0685,3.4411,.885;5.237,-1.3023,1.4765;5.8198,-2.631,.4493;2.3962,3.1811,1.2848;2.084,4.417,.0503;2.6395,2.804,-.434;5.334,.2568,-.5004;5.9049,-1.0827,-1.5218;6.9202,-.4754,-.2009;-1.8156,.7698,-2.6394;-2.089,2.4734,-2.1842;-3.4811,1.3643,-2.3415;-2.6127,2.0521,1.8774;-2.5609,.9842,3.311;-4.0029,.9824,2.2572; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Malathion CONF871 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 575 A 556 A 556 878 575 87 87 2104.6209114426 38 38 38 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 -0.0456193973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.359664 0.000000 2.114123 1.949408 0.000000 3.628963 5.507248 3.573430 0.000000 5.063487 8.392775 6.794056 5.028367 0.000000 3.024404 3.023339 1.615532 2.968989 7.027847 0.000000 2.900836 3.062502 1.604123 3.243409 6.714023 2.467737 0.000000 3.333714 5.768032 4.070858 2.256715 4.401513 3.400133 4.550534 0.000000 4.636503 7.622140 5.775015 3.185986 2.256688 5.755715 5.368962 3.435243 0.000000 1.869285 4.876452 3.130371 2.355829 3.694970 3.472000 3.162565 2.419482 2.803156 0.000000 2.721950 6.049002 4.492159 3.537910 2.347094 4.877610 4.610270 2.945649 2.419840 1.530648 0.000000 2.804648 5.281550 3.415434 1.328335 4.229043 3.002378 3.554661 1.213537 2.890800 1.524976 2.520887 0.000000 4.127823 7.359294 5.649351 3.720839 1.335377 5.820689 5.483207 3.396856 1.214060 2.519229 1.513151 3.005216 0.000000 4.863293 6.335586 4.514571 1.460218 6.000030 3.434319 4.289483 2.724014 4.086622 3.730145 4.778030 2.388531 4.773728 0.000000 6.441547 9.730779 8.046844 5.818282 1.463827 8.155461 7.824774 5.353809 2.722456 4.916487 3.724345 5.222727 2.398277 6.591885 0.000000 5.899315 7.765231 5.893848 2.448801 5.736938 4.900858 5.584346 3.267238 3.785755 4.448777 5.119507 3.143355 4.670548 1.515586 6.003259 0.000000 7.033260 10.279102 8.543768 5.988417 2.454327 8.379498 8.451923 5.232683 3.247133 5.484760 4.413035 5.390552 3.134448 6.461188 1.515304 5.647312 0.000000 3.663581 3.516115 2.687375 3.860154 7.555300 1.449589 3.873407 3.512670 6.502650 4.289038 5.471105 3.613862 6.459335 4.008358 8.694385 5.364257 8.729534 0.000000 4.318631 3.733903 2.674397 3.783814 7.860496 2.992281 1.455630 5.458167 6.246010 4.405283 5.889087 4.482907 6.576198 4.463680 8.845152 5.784586 9.406960 4.378840 0.000000 2.430003 5.004226 3.239711 2.388106 4.020986 3.753416 2.728231 3.269654 2.805508 1.087159 2.174793 2.151335 2.797290 3.846224 5.109331 4.559776 5.844205 4.838680 3.870041 0.000000 2.868719 6.122002 4.772052 4.395103 2.576982 5.468260 4.834933 3.979155 3.112539 2.173958 1.092976 3.474258 2.124526 5.727468 3.985358 6.121067 4.943755 6.134151 6.181691 2.519786 0.000000 2.907940 6.218041 4.790005 4.008162 2.582853 5.029735 5.227636 2.738983 3.096314 2.177401 1.093446 2.775672 2.118695 5.071850 3.962734 5.392037 4.385561 5.333124 6.531582 3.082891 1.760888 0.000000 4.825334 6.096866 4.418570 2.083487 6.398072 3.089486 4.565293 2.468623 4.733852 4.001993 5.034977 2.545465 5.230068 1.090553 7.086318 2.176132 6.841036 3.282846 4.802660 4.352702 6.018436 5.115399 0.000000 5.342613 6.328843 4.596147 2.018624 6.847310 3.516514 4.134188 3.709096 4.811657 4.345440 5.548099 3.199854 5.574595 1.089462 7.420601 2.171133 7.378491 4.261903 3.951415 4.244016 6.409178 5.952641 1.777538 0.000000 6.641959 9.815562 8.068440 5.655370 2.086587 8.190973 7.631812 5.621632 2.479879 4.984617 4.014770 5.294104 2.566279 6.426348 1.090780 5.785164 2.175707 8.878758 8.535627 4.952995 4.256778 4.497916 7.069435 7.141327 0.000000 7.048578 10.373018 8.782903 6.806985 2.020959 9.013687 8.590491 6.261575 3.713063 5.675735 4.348883 6.144317 3.214874 7.643834 1.089522 7.090650 2.169964 9.539582 9.671694 5.864322 4.380864 4.525455 8.115617 8.469502 1.777651 0.000000 6.193852 8.147793 6.230692 2.690285 5.595618 5.441512 5.655803 3.929421 3.470370 4.580950 5.192740 3.536829 4.538823 2.158951 5.716514 1.092751 5.508078 6.118206 5.797490 4.463652 6.103165 5.649318 3.079212 2.510484 5.311094 6.796989 0.000000 6.830430 8.447429 6.648978 3.386929 6.728652 5.483711 6.379076 4.075288 4.829745 5.482977 6.173122 4.107315 5.718774 2.140932 6.899857 1.094053 6.387740 5.797795 6.410286 5.609656 7.191790 6.373436 2.518200 2.506563 6.684746 7.986819 1.774515 0.000000 5.771573 7.984847 6.116781 2.752467 5.047968 5.188961 5.993317 2.802893 3.373345 4.274178 4.657380 2.974254 4.122240 2.164221 5.283110 1.091792 4.767550 5.492890 6.420444 4.583969 5.708649 4.775218 2.518608 3.078841 5.220977 6.358721 1.776416 1.773407 0.000000 6.681589 9.798747 7.996495 5.180674 2.758234 7.670982 7.888188 4.505260 2.773974 5.046774 4.229224 4.694074 2.957455 5.500369 2.164616 4.603220 1.091977 8.009281 8.748764 5.413000 4.956647 4.231743 5.883777 6.422386 2.519592 3.078526 4.513211 5.307825 3.708508 0.000000 7.074817 10.346300 8.707007 6.412813 2.698777 8.536599 8.809127 5.277978 3.909607 5.720596 4.536584 5.629270 3.525853 6.881522 2.159453 6.165424 1.093116 8.730035 9.851423 6.247559 5.050735 4.250813 7.105000 7.870210 3.079674 2.508013 6.194191 6.878764 5.191586 1.778617 0.000000 8.089525 11.319052 9.553485 6.839596 3.392063 9.357427 9.377491 6.219568 4.057460 6.490922 5.452880 6.359211 4.102376 7.211923 2.140633 6.239378 1.094093 9.726515 10.266671 6.767679 5.935691 5.473396 7.644940 8.084621 2.516056 2.506038 6.003647 6.883859 5.397532 1.772519 1.773254 0.000000 3.250535 3.813039 2.955916 3.965528 6.936626 2.096379 4.277076 3.013585 6.168265 3.946839 4.897075 3.353566 5.957751 4.262801 8.121198 5.459342 8.126608 1.091965 5.059030 4.700288 5.563162 4.580171 3.517176 4.754935 8.424512 8.910882 6.241211 5.978599 5.371139 7.480325 8.017918 9.154819 0.000000 4.509786 4.508542 3.552852 3.834256 7.850274 2.034050 4.472060 3.549666 6.627692 4.778615 5.945402 3.785667 6.734797 3.576794 8.863524 4.862277 8.743322 1.088210 4.754325 5.304718 6.732821 5.799550 2.689593 3.799810 9.018078 9.774350 5.714139 5.117072 5.052770 7.927736 8.774202 9.684723 1.784435 0.000000 4.219070 3.160027 2.984771 4.858202 8.498629 2.095257 4.285993 4.570686 7.515999 5.152080 6.336037 4.642449 7.423011 5.009332 9.689221 6.400909 9.766317 1.091527 4.671966 5.650118 6.894960 6.183364 4.289359 5.135085 9.883971 10.500351 7.140994 6.783131 6.570620 9.073208 9.734365 10.777496 1.793389 1.786913 0.000000 4.646436 4.218293 2.985693 3.352578 7.938679 2.683322 2.094374 5.098513 6.167188 4.525976 6.042352 4.229195 6.615810 3.707343 8.847675 5.064205 9.243759 3.976360 1.090475 4.114845 6.511760 6.608331 4.005727 3.063765 8.545756 9.750736 5.168637 5.566889 5.787325 8.486883 9.691837 10.078861 4.762476 4.116861 4.361922 0.000000 4.874623 4.617229 3.538199 4.094875 7.877209 3.960052 2.036347 5.994964 6.187358 4.702597 6.094293 4.907969 6.612922 4.831106 8.761102 5.977311 9.420784 5.381640 1.088018 3.947481 6.309264 6.873858 5.371279 4.258331 8.330645 9.565205 5.788325 6.632622 6.661847 8.796867 9.964828 10.215383 6.000656 5.712909 5.739450 1.788366 0.000000 4.804076 3.366564 2.922147 4.768481 8.777292 3.370910 2.101821 6.258057 7.268227 5.232202 6.705474 5.364177 7.518123 5.379438 9.825172 6.761686 10.405104 4.607183 1.091915 4.768363 6.924134 7.286728 5.583512 4.838120 9.550106 10.621171 6.835851 7.329272 7.394740 9.762631 10.803282 11.290766 5.367116 5.060872 4.643897 1.794819 1.786024 0.000000 C10H19O6PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9905,-1.7331,-.4052;-4.3347,-1.4467,-.2578;-2.6527,-.5295,.1027;.2098,1.5774,.4717;4.0489,-1.6464,.0806;-2.4634,.899,-.6276;-2.3068,-.1197,1.6145;.8022,.8241,-1.5714;3.0161,.1532,.9681;.467,-.7521,.2332;1.7114,-1.5713,-.118;.5188,.6308,-.4074;2.9771,-.9082,.3799;.2074,2.9621,.0082;5.3652,-1.1196,.4447;1.6061,3.5444,.0499;5.8534,-.1226,-.5867;-2.6683,1.0769,-2.0516;-3.0342,.9323,2.3095;.3511,-.6543,1.3098;1.6553,-2.5704,.3214;1.8064,-1.6969,-1.2001;-.2227,2.9943,-.9934;-.4629,3.4665,.7033;5.3023,-.6826,1.4422;5.9968,-2.0065,.4805;2.0224,3.477,1.058;1.5652,4.599,-.2386;2.271,3.0227,-.6413;5.2062,.7561,-.624;5.8902,-.5794,-1.5791;6.8631,.2043,-.3207;-1.9965,.4269,-2.6161;-2.4313,2.1194,-2.2546;-3.7076,.8701,-2.3132;-2.8361,1.8945,1.8362;-2.6512,.9256,3.3279;-4.1047,.717,2.3111; 0.5038684 0.1620841 0.1425995 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= 556 RedAO= T EigKep= 4.29D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 566 566 566 566 566 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06439818668 -1982.06439819 1 1.977070203051e+03 -8.892449078389e+03 2.828736616515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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 4.9750 249.21 0.0032 0.000 85 88 0.23133 87 88 0.64519 87 89 -0.10395 -1981.88156895 2 Singlet-A 5.2248 237.30 0.0075 0.000 87 88 0.11199 87 89 0.68303 3 Singlet-A 5.3561 231.48 0.0142 0.000 85 88 0.13944 86 88 0.65075 86 89 -0.16317 87 88 -0.13417 4 Singlet-A 5.4968 225.56 0.0051 0.000 83 88 0.28745 85 88 0.55250 86 88 -0.15184 86 89 0.14843 87 88 -0.18222 5 Singlet-A 5.5241 224.44 0.0823 0.000 86 88 0.18164 86 89 0.64986 6 Singlet-A 5.7636 215.12 0.0012 0.000 83 88 0.52091 84 88 -0.14410 85 88 -0.27878 85 89 0.25604 7 Singlet-A 5.9212 209.39 0.0262 0.000 83 88 -0.13113 84 90 -0.18634 85 89 0.20991 86 90 -0.11730 86 93 -0.12788 87 90 0.40251 87 91 -0.22662 87 92 0.21403 87 93 0.24880 8 Singlet-A 5.9766 207.45 0.0047 0.000 82 90 0.12977 83 90 0.14077 84 88 0.10971 84 90 0.57959 85 89 0.17484 86 90 0.10446 87 91 -0.13720 87 93 0.10008 9 Singlet-A 6.0133 206.18 0.0261 0.000 83 88 -0.16772 84 90 -0.13367 85 88 0.13993 85 89 0.54701 87 90 -0.27170 87 93 -0.13123 10 Singlet-A 6.0712 204.22 0.0222 0.000 85 89 0.11688 87 90 0.37113 87 91 0.44505 87 93 -0.28900 87 97 -0.10576 PT11658.300S 2024-09-25T01:10:19.000 -88.87508 -88.81911 -77.20017 -19.17738 -19.17704 -19.16820 -19.16790 -19.12678 -19.12571 -10.31909 -10.31866 -10.23732 -10.22789 -10.22739 -10.22694 -10.22622 -10.20159 -10.16098 -10.15975 -7.96148 -7.90693 -6.68229 -5.92534 -5.92157 -5.91519 -5.87130 -5.86379 -5.86333 -4.84452 -4.84400 -4.84236 -1.12270 -1.11924 -1.09026 -1.04675 -1.03585 -1.03473 -0.84678 -0.79228 -0.78120 -0.76861 -0.73131 -0.71104 -0.70681 -0.68968 -0.66014 -0.62703 -0.57812 -0.56522 -0.55465 -0.53566 -0.52813 -0.52408 -0.50507 -0.49788 -0.49422 -0.48708 -0.47959 -0.47191 -0.46293 -0.45597 -0.45146 -0.44774 -0.43631 -0.42656 -0.41591 -0.40903 -0.40199 -0.39320 -0.38689 -0.37951 -0.37691 -0.36868 -0.36780 -0.35844 -0.35149 -0.34615 -0.34274 -0.32985 -0.32066 -0.31831 -0.31388 -0.30221 -0.29655 -0.27922 -0.25976 -0.25196 -0.03664 -0.02071 -0.01160 0.00106 0.00299 0.01093 0.01356 0.01874 0.02256 0.02686 0.03258 0.03509 0.03801 0.04264 0.04455 0.04777 0.05156 0.05386 0.05852 0.06007 0.06853 0.07564 0.07600 0.07637 0.07979 0.08126 0.08371 0.08673 0.09099 0.09355 0.09614 0.10065 0.10420 0.11006 0.11222 0.11408 0.12034 0.12225 0.12555 0.12893 0.12945 0.13507 0.13962 0.14393 0.14608 0.14855 0.15500 0.15643 0.16180 0.16379 0.16870 0.17025 0.17100 0.17886 0.18024 0.18503 0.18748 0.19050 0.19264 0.19656 0.20168 0.20487 0.20795 0.20814 0.21257 0.21677 0.21819 0.22558 0.22861 0.23112 0.23430 0.23676 0.23742 0.24526 0.24663 0.24965 0.25581 0.25987 0.26501 0.26767 0.26951 0.27150 0.27647 0.28188 0.28242 0.29248 0.29355 0.29849 0.30202 0.30590 0.31457 0.31546 0.31916 0.32216 0.32491 0.32578 0.33399 0.33941 0.34001 0.34283 0.34912 0.35210 0.35656 0.36167 0.36767 0.36968 0.37380 0.37576 0.38153 0.38540 0.39422 0.40241 0.40390 0.40824 0.41493 0.41656 0.42347 0.42671 0.43633 0.44362 0.45030 0.45442 0.46633 0.47424 0.48259 0.48624 0.49504 0.50333 0.50627 0.51139 0.51442 0.52951 0.53795 0.54275 0.54821 0.55763 0.56043 0.57022 0.57396 0.57848 0.58645 0.59420 0.60265 0.61104 0.61828 0.62569 0.63352 0.63480 0.64327 0.64972 0.65237 0.66741 0.67425 0.67994 0.68212 0.68465 0.69109 0.69523 0.69829 0.70432 0.71276 0.71648 0.72223 0.73094 0.73622 0.74357 0.74622 0.75548 0.75843 0.76231 0.76333 0.76720 0.77776 0.78192 0.78893 0.79238 0.81214 0.83130 0.84070 0.86019 0.86610 0.87750 0.88853 0.89816 0.90401 0.91887 0.92304 0.93917 0.94396 0.95352 0.96866 0.97989 0.98299 0.98523 1.00627 1.01727 1.02663 1.04121 1.04617 1.05549 1.07240 1.08488 1.09415 1.10652 1.12268 1.12727 1.13908 1.15284 1.16307 1.16677 1.17921 1.20169 1.20758 1.21780 1.22967 1.24811 1.25172 1.25949 1.26818 1.27713 1.28109 1.28903 1.29688 1.30730 1.31858 1.34812 1.34888 1.35182 1.36461 1.38169 1.39553 1.40495 1.41739 1.42060 1.44467 1.46553 1.47134 1.47722 1.48903 1.50290 1.52178 1.53110 1.54033 1.54783 1.54869 1.54966 1.56084 1.56466 1.56969 1.57631 1.57735 1.58647 1.59568 1.59838 1.61149 1.61722 1.62141 1.62761 1.63605 1.63668 1.64275 1.65754 1.66166 1.67422 1.68021 1.68386 1.69341 1.70538 1.70714 1.71943 1.73270 1.73504 1.74168 1.75395 1.75554 1.76428 1.77479 1.77618 1.78283 1.79565 1.81534 1.81997 1.83278 1.83874 1.84428 1.85904 1.86543 1.87502 1.89858 1.91237 1.92188 1.93040 1.94532 1.95380 1.97408 1.98128 1.99250 2.01371 2.02755 2.04367 2.06213 2.06606 2.09834 2.10614 2.11519 2.12281 2.13486 2.15901 2.16318 2.17521 2.17997 2.18967 2.21613 2.23306 2.23478 2.27661 2.29624 2.30600 2.32502 2.34508 2.34735 2.39793 2.44540 2.45682 2.46074 2.47205 2.49217 2.49287 2.50007 2.50429 2.51480 2.51669 2.51959 2.53036 2.55036 2.56545 2.57784 2.58733 2.58950 2.59604 2.60437 2.60807 2.61636 2.62818 2.63453 2.64796 2.65224 2.65921 2.66848 2.69418 2.71174 2.71790 2.72928 2.77246 2.77509 2.78441 2.79766 2.80548 2.82142 2.84460 2.86359 2.86766 2.88093 2.89849 2.91155 2.92308 2.93026 2.94139 2.95735 2.96048 2.97468 3.00554 3.00732 3.01705 3.04458 3.06514 3.06826 3.09229 3.09681 3.11333 3.12417 3.14721 3.17415 3.19220 3.20345 3.22994 3.24205 3.27380 3.28510 3.29441 3.36508 3.37745 3.41358 3.45378 3.57728 3.58632 3.65324 3.68160 3.78870 3.79603 3.81034 3.81436 3.81735 3.81937 3.82127 3.82533 3.82731 3.85062 3.86137 3.96615 3.99327 4.00155 4.02947 4.08183 4.11904 4.13122 4.16512 4.23968 4.25371 4.28217 5.03415 5.05759 5.08033 5.09430 5.10963 5.11485 5.16130 5.20426 5.25226 5.28569 5.35120 5.40686 5.46182 5.49817 5.62146 5.63434 5.88178 5.89346 7.14636 7.95865 8.00349 13.94478 13.95626 14.02382 17.34751 17.35258 17.35746 17.46518 17.48249 17.53759 23.78841 23.83040 23.84136 23.85599 23.87598 23.91266 23.91524 23.93780 23.97546 23.98992 49.89361 49.89803 49.90983 49.92606 49.98550 50.04752 163.27066 189.15423 189.20479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.202060 -0.383066 -0.009489 0.167248 -0.073134 -0.106862 -0.069922 -0.227401 -0.298216 0.724270 -0.571244 -0.829625 -0.002630 -0.056852 -0.215554 -0.500347 -0.359682 -0.298700 -0.348926 0.290673 0.223318 0.259161 0.182080 0.183489 0.185106 0.180369 0.164655 0.165163 0.167018 0.162589 0.158838 0.162073 0.205737 0.184280 0.203629 0.191201 0.189701 0.203115 -0.00000 4.2436 3.9353 1.3415 5.9409 -129.6696 -128.3649 -133.4582 -22.9148 -1.1931 -0.5923 0.8280 2.1326 -2.9606 -22.9148 -1.1931 -0.5923 241.9496 67.9953 20.4214 24.3203 33.5519 16.3520 -27.6156 14.6838 4.2934 -7.3452 -6828.7568 -1927.0231 -854.2287 -408.8404 -11.9264 -89.1327 -13.8178 -17.0155 10.6489 -1627.5573 -1316.6061 -485.5682 -18.9524 8.6252 -85.8203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-25T00:00:00.000 0 Electronic spectrum Malathion CONF871 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.0643982 RMSD=3.033e-09 PG=C01 [X(C10H19O6P1S2)] 0 -1.0825854379 -1.6056835963 -0.5450939871 0 -4.384423265 -0.9937353274 -0.4415249703 0 -2.6289361331 -0.27283358 0.0042947323 0 0.418768015 1.5107181643 0.5518782683 0 3.9273432819 -2.0542250371 0.0365626294 0 -2.2812712526 1.1695856946 -0.6348440542 0 -2.2806325739 0.0112778489 1.5441573204 0 0.9826651421 0.8221159468 -1.5219129079 0 3.057132751 -0.2148427101 1.0122920517 0 0.4492353032 -0.8150257001 0.1778257925 0 1.6143408389 -1.7331474654 -0.1996177682 0 0.6534625717 0.5906645633 -0.3770424032 0 2.9272078589 -1.2307613411 0.3603947417 0 0.5650157718 2.9133192247 0.1729876696 0 5.2802481164 -1.6844609601 0.4557430279 0 2.0131279381 3.3486726678 0.2751687093 0 5.8897931042 -0.683170395 -0.504474323 0 -2.4330306518 1.4498896932 -2.0489544381 0 -2.9166114506 1.0887517969 2.2880914761 0 0.3177159763 -0.7689805726 1.2560170267 0 1.4488279102 -2.7455452895 0.1775457239 0 1.722520959 -1.8044191057 -1.2853623147 0 0.1644876179 3.0468468176 -0.8325234328 0 -0.0685491622 3.4411046137 0.8850025299 0 5.2369742463 -1.3023257284 1.4764789234 0 5.8197517651 -2.6310092716 0.4493400293 0 2.3962282918 3.1811019367 1.2847523862 0 2.0840460464 4.4170055241 0.0502526961 0 2.639482852 2.8039571733 -0.4340383909 0 5.3340219786 0.2567851916 -0.5004127206 0 5.9049361136 -1.0826930756 -1.521850316 0 6.9201954659 -0.475447378 -0.2008924582 0 -1.815595152 0.7697571794 -2.639361397 0 -2.0889549679 2.4733746931 -2.1842017142 0 -3.481145761 1.3642596394 -2.3414504969 0 -2.6126617479 2.0521333626 1.8774271256 0 -2.560855801 0.984184123 3.310973093 0 -4.0028932684 0.9823700032 2.2572141769 Gaussian 16 25-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0826,-1.6057,-.5451;-4.3844,-.9937,-.4415;-2.6289,-.2728,.0043;.4188,1.5107,.5519;3.9273,-2.0542,.0366;-2.2813,1.1696,-.6348;-2.2806,.0113,1.5442;.9827,.8221,-1.5219;3.0571,-.2148,1.0123;.4492,-.815,.1778;1.6143,-1.7331,-.1996;.6535,.5907,-.377;2.9272,-1.2308,.3604;.565,2.9133,.173;5.2802,-1.6845,.4557;2.0131,3.3487,.2752;5.8898,-.6832,-.5045;-2.433,1.4499,-2.049;-2.9166,1.0888,2.2881;.3177,-.769,1.256;1.4488,-2.7455,.1775;1.7225,-1.8044,-1.2854;.1645,3.0468,-.8325;-.0685,3.4411,.885;5.237,-1.3023,1.4765;5.8198,-2.631,.4493;2.3962,3.1811,1.2848;2.084,4.417,.0503;2.6395,2.804,-.434;5.334,.2568,-.5004;5.9049,-1.0827,-1.5218;6.9202,-.4754,-.2009;-1.8156,.7698,-2.6394;-2.089,2.4734,-2.1842;-3.4811,1.3643,-2.3415;-2.6127,2.0521,1.8774;-2.5609,.9842,3.311;-4.0029,.9824,2.2572; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Malathion CONF871 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1050 A 936 A 936 1353 1050 87 87 2104.6209114426 38 38 38 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 -0.0456193973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.359664 0.000000 2.114123 1.949408 0.000000 3.628963 5.507248 3.573430 0.000000 5.063487 8.392775 6.794056 5.028367 0.000000 3.024404 3.023339 1.615532 2.968989 7.027847 0.000000 2.900836 3.062502 1.604123 3.243409 6.714023 2.467737 0.000000 3.333714 5.768032 4.070858 2.256715 4.401513 3.400133 4.550534 0.000000 4.636503 7.622140 5.775015 3.185986 2.256688 5.755715 5.368962 3.435243 0.000000 1.869285 4.876452 3.130371 2.355829 3.694970 3.472000 3.162565 2.419482 2.803156 0.000000 2.721950 6.049002 4.492159 3.537910 2.347094 4.877610 4.610270 2.945649 2.419840 1.530648 0.000000 2.804648 5.281550 3.415434 1.328335 4.229043 3.002378 3.554661 1.213537 2.890800 1.524976 2.520887 0.000000 4.127823 7.359294 5.649351 3.720839 1.335377 5.820689 5.483207 3.396856 1.214060 2.519229 1.513151 3.005216 0.000000 4.863293 6.335586 4.514571 1.460218 6.000030 3.434319 4.289483 2.724014 4.086622 3.730145 4.778030 2.388531 4.773728 0.000000 6.441547 9.730779 8.046844 5.818282 1.463827 8.155461 7.824774 5.353809 2.722456 4.916487 3.724345 5.222727 2.398277 6.591885 0.000000 5.899315 7.765231 5.893848 2.448801 5.736938 4.900858 5.584346 3.267238 3.785755 4.448777 5.119507 3.143355 4.670548 1.515586 6.003259 0.000000 7.033260 10.279102 8.543768 5.988417 2.454327 8.379498 8.451923 5.232683 3.247133 5.484760 4.413035 5.390552 3.134448 6.461188 1.515304 5.647312 0.000000 3.663581 3.516115 2.687375 3.860154 7.555300 1.449589 3.873407 3.512670 6.502650 4.289038 5.471105 3.613862 6.459335 4.008358 8.694385 5.364257 8.729534 0.000000 4.318631 3.733903 2.674397 3.783814 7.860496 2.992281 1.455630 5.458167 6.246010 4.405283 5.889087 4.482907 6.576198 4.463680 8.845152 5.784586 9.406960 4.378840 0.000000 2.430003 5.004226 3.239711 2.388106 4.020986 3.753416 2.728231 3.269654 2.805508 1.087159 2.174793 2.151335 2.797290 3.846224 5.109331 4.559776 5.844205 4.838680 3.870041 0.000000 2.868719 6.122002 4.772052 4.395103 2.576982 5.468260 4.834933 3.979155 3.112539 2.173958 1.092976 3.474258 2.124526 5.727468 3.985358 6.121067 4.943755 6.134151 6.181691 2.519786 0.000000 2.907940 6.218041 4.790005 4.008162 2.582853 5.029735 5.227636 2.738983 3.096314 2.177401 1.093446 2.775672 2.118695 5.071850 3.962734 5.392037 4.385561 5.333124 6.531582 3.082891 1.760888 0.000000 4.825334 6.096866 4.418570 2.083487 6.398072 3.089486 4.565293 2.468623 4.733852 4.001993 5.034977 2.545465 5.230068 1.090553 7.086318 2.176132 6.841036 3.282846 4.802660 4.352702 6.018436 5.115399 0.000000 5.342613 6.328843 4.596147 2.018624 6.847310 3.516514 4.134188 3.709096 4.811657 4.345440 5.548099 3.199854 5.574595 1.089462 7.420601 2.171133 7.378491 4.261903 3.951415 4.244016 6.409178 5.952641 1.777538 0.000000 6.641959 9.815562 8.068440 5.655370 2.086587 8.190973 7.631812 5.621632 2.479879 4.984617 4.014770 5.294104 2.566279 6.426348 1.090780 5.785164 2.175707 8.878758 8.535627 4.952995 4.256778 4.497916 7.069435 7.141327 0.000000 7.048578 10.373018 8.782903 6.806985 2.020959 9.013687 8.590491 6.261575 3.713063 5.675735 4.348883 6.144317 3.214874 7.643834 1.089522 7.090650 2.169964 9.539582 9.671694 5.864322 4.380864 4.525455 8.115617 8.469502 1.777651 0.000000 6.193852 8.147793 6.230692 2.690285 5.595618 5.441512 5.655803 3.929421 3.470370 4.580950 5.192740 3.536829 4.538823 2.158951 5.716514 1.092751 5.508078 6.118206 5.797490 4.463652 6.103165 5.649318 3.079212 2.510484 5.311094 6.796989 0.000000 6.830430 8.447429 6.648978 3.386929 6.728652 5.483711 6.379076 4.075288 4.829745 5.482977 6.173122 4.107315 5.718774 2.140932 6.899857 1.094053 6.387740 5.797795 6.410286 5.609656 7.191790 6.373436 2.518200 2.506563 6.684746 7.986819 1.774515 0.000000 5.771573 7.984847 6.116781 2.752467 5.047968 5.188961 5.993317 2.802893 3.373345 4.274178 4.657380 2.974254 4.122240 2.164221 5.283110 1.091792 4.767550 5.492890 6.420444 4.583969 5.708649 4.775218 2.518608 3.078841 5.220977 6.358721 1.776416 1.773407 0.000000 6.681589 9.798747 7.996495 5.180674 2.758234 7.670982 7.888188 4.505260 2.773974 5.046774 4.229224 4.694074 2.957455 5.500369 2.164616 4.603220 1.091977 8.009281 8.748764 5.413000 4.956647 4.231743 5.883777 6.422386 2.519592 3.078526 4.513211 5.307825 3.708508 0.000000 7.074817 10.346300 8.707007 6.412813 2.698777 8.536599 8.809127 5.277978 3.909607 5.720596 4.536584 5.629270 3.525853 6.881522 2.159453 6.165424 1.093116 8.730035 9.851423 6.247559 5.050735 4.250813 7.105000 7.870210 3.079674 2.508013 6.194191 6.878764 5.191586 1.778617 0.000000 8.089525 11.319052 9.553485 6.839596 3.392063 9.357427 9.377491 6.219568 4.057460 6.490922 5.452880 6.359211 4.102376 7.211923 2.140633 6.239378 1.094093 9.726515 10.266671 6.767679 5.935691 5.473396 7.644940 8.084621 2.516056 2.506038 6.003647 6.883859 5.397532 1.772519 1.773254 0.000000 3.250535 3.813039 2.955916 3.965528 6.936626 2.096379 4.277076 3.013585 6.168265 3.946839 4.897075 3.353566 5.957751 4.262801 8.121198 5.459342 8.126608 1.091965 5.059030 4.700288 5.563162 4.580171 3.517176 4.754935 8.424512 8.910882 6.241211 5.978599 5.371139 7.480325 8.017918 9.154819 0.000000 4.509786 4.508542 3.552852 3.834256 7.850274 2.034050 4.472060 3.549666 6.627692 4.778615 5.945402 3.785667 6.734797 3.576794 8.863524 4.862277 8.743322 1.088210 4.754325 5.304718 6.732821 5.799550 2.689593 3.799810 9.018078 9.774350 5.714139 5.117072 5.052770 7.927736 8.774202 9.684723 1.784435 0.000000 4.219070 3.160027 2.984771 4.858202 8.498629 2.095257 4.285993 4.570686 7.515999 5.152080 6.336037 4.642449 7.423011 5.009332 9.689221 6.400909 9.766317 1.091527 4.671966 5.650118 6.894960 6.183364 4.289359 5.135085 9.883971 10.500351 7.140994 6.783131 6.570620 9.073208 9.734365 10.777496 1.793389 1.786913 0.000000 4.646436 4.218293 2.985693 3.352578 7.938679 2.683322 2.094374 5.098513 6.167188 4.525976 6.042352 4.229195 6.615810 3.707343 8.847675 5.064205 9.243759 3.976360 1.090475 4.114845 6.511760 6.608331 4.005727 3.063765 8.545756 9.750736 5.168637 5.566889 5.787325 8.486883 9.691837 10.078861 4.762476 4.116861 4.361922 0.000000 4.874623 4.617229 3.538199 4.094875 7.877209 3.960052 2.036347 5.994964 6.187358 4.702597 6.094293 4.907969 6.612922 4.831106 8.761102 5.977311 9.420784 5.381640 1.088018 3.947481 6.309264 6.873858 5.371279 4.258331 8.330645 9.565205 5.788325 6.632622 6.661847 8.796867 9.964828 10.215383 6.000656 5.712909 5.739450 1.788366 0.000000 4.804076 3.366564 2.922147 4.768481 8.777292 3.370910 2.101821 6.258057 7.268227 5.232202 6.705474 5.364177 7.518123 5.379438 9.825172 6.761686 10.405104 4.607183 1.091915 4.768363 6.924134 7.286728 5.583512 4.838120 9.550106 10.621171 6.835851 7.329272 7.394740 9.762631 10.803282 11.290766 5.367116 5.060872 4.643897 1.794819 1.786024 0.000000 C10H19O6PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9905,-1.7331,-.4052;-4.3347,-1.4467,-.2578;-2.6527,-.5295,.1027;.2098,1.5774,.4717;4.0489,-1.6464,.0806;-2.4634,.899,-.6276;-2.3068,-.1197,1.6145;.8022,.8241,-1.5714;3.0161,.1532,.9681;.467,-.7521,.2332;1.7114,-1.5713,-.118;.5188,.6308,-.4074;2.9771,-.9082,.3799;.2074,2.9621,.0082;5.3652,-1.1196,.4447;1.6061,3.5444,.0499;5.8534,-.1226,-.5867;-2.6683,1.0769,-2.0516;-3.0342,.9323,2.3095;.3511,-.6543,1.3098;1.6553,-2.5704,.3214;1.8064,-1.6969,-1.2001;-.2227,2.9943,-.9934;-.4629,3.4665,.7033;5.3023,-.6826,1.4422;5.9968,-2.0065,.4805;2.0224,3.477,1.058;1.5652,4.599,-.2386;2.271,3.0227,-.6413;5.2062,.7561,-.624;5.8902,-.5794,-1.5791;6.8631,.2043,-.3207;-1.9965,.4269,-2.6161;-2.4313,2.1194,-2.2546;-3.7076,.8701,-2.3132;-2.8361,1.8945,1.8362;-2.6512,.9256,3.3279;-4.1047,.717,2.3111; 0.5038684 0.1620841 0.1425995 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= 936 RedAO= T EigKep= 2.82D-06 NBF= 936 NBsUse= 936 1.00D-06 EigRej= -1.00D+00 NBFU= 936 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= 1026 1025 1026 1026 1026 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06938452294 -1982.15917571677 -0.089791193830 -1982.15555582791 0.003619888862 -1982.16165430693 -0.006098479020 -1982.16174600138 -0.000091694453 -1982.16175384102 -0.000007839636 -1982.16175515608 -0.000001315062 -1982.16175524904 -0.000000092963 -1982.16175526773 -0.000000018691 -1982.16175526849 -0.000000000754 -1982.16175526848 0.000000000010 -1982.16175527 11 1.976703492343e+03 -8.892806833769e+03 2.829363725521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322397659 LenY= 11321294109 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. PT9866.200S 2024-09-25T01:31:00.000 -88.87242 -88.81580 -77.18648 -19.17632 -19.17625 -19.16612 -19.16534 -19.12487 -19.12341 -10.31532 -10.31503 -10.23449 -10.22596 -10.22502 -10.22482 -10.22310 -10.19958 -10.15951 -10.15831 -7.95780 -7.90309 -6.66486 -5.92121 -5.91783 -5.91248 -5.86646 -5.86056 -5.86013 -4.82742 -4.82707 -4.82514 -1.11840 -1.11501 -1.08244 -1.04066 -1.03184 -1.03069 -0.84331 -0.78750 -0.77739 -0.76549 -0.72730 -0.70530 -0.70338 -0.68671 -0.65807 -0.62481 -0.57453 -0.56329 -0.55311 -0.53314 -0.52538 -0.52020 -0.50332 -0.49598 -0.49133 -0.48486 -0.47763 -0.47017 -0.46118 -0.45442 -0.44963 -0.44594 -0.43343 -0.42499 -0.41460 -0.40752 -0.40036 -0.39127 -0.38551 -0.37809 -0.37550 -0.36693 -0.36635 -0.35680 -0.34989 -0.34544 -0.34139 -0.32853 -0.31937 -0.31751 -0.31209 -0.30079 -0.29527 -0.27792 -0.25835 -0.25100 -0.03593 -0.01649 -0.01074 -0.00012 0.00260 0.01029 0.01332 0.01751 0.02093 0.02529 0.03136 0.03397 0.03663 0.04143 0.04305 0.04590 0.04990 0.05218 0.05705 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0.49219 0.49518 0.50377 0.50673 0.51046 0.51434 0.51956 0.52403 0.52793 0.53727 0.53827 0.54270 0.54392 0.55040 0.55306 0.55376 0.55955 0.56872 0.56909 0.57503 0.57931 0.58452 0.58809 0.59431 0.59666 0.59907 0.60343 0.60852 0.61319 0.61847 0.62686 0.63321 0.63524 0.64087 0.64401 0.64742 0.65589 0.66031 0.66534 0.67528 0.67754 0.68177 0.68647 0.68751 0.69491 0.69731 0.70233 0.70333 0.70750 0.71067 0.71460 0.71855 0.72347 0.72894 0.73480 0.74068 0.74808 0.75700 0.75806 0.77183 0.77506 0.77661 0.77964 0.78905 0.80168 0.80356 0.80723 0.81605 0.81937 0.82646 0.83711 0.84244 0.84543 0.84828 0.85054 0.85954 0.86935 0.87229 0.87924 0.88212 0.88873 0.89711 0.90530 0.91179 0.92345 0.92749 0.93119 0.93392 0.93573 0.94253 0.94944 0.95625 0.96731 0.97279 0.97866 0.98848 0.98987 0.99540 1.00068 1.00993 1.01231 1.01896 1.03074 1.03744 1.04327 1.04827 1.05017 1.05903 1.06333 1.06482 1.07129 1.07517 1.07745 1.08449 1.09061 1.09334 1.09546 1.10269 1.10544 1.10820 1.11341 1.11733 1.12340 1.12532 1.13060 1.13385 1.13697 1.14267 1.14593 1.15214 1.15801 1.16067 1.16358 1.16765 1.17285 1.17801 1.18107 1.18880 1.19362 1.19878 1.20182 1.20515 1.20933 1.21320 1.22109 1.22226 1.22764 1.23390 1.23512 1.24035 1.24880 1.25079 1.25318 1.25908 1.26491 1.26894 1.27587 1.28399 1.28591 1.29735 1.29793 1.30261 1.30713 1.31131 1.31886 1.32455 1.32976 1.33532 1.34224 1.34768 1.35124 1.35420 1.35765 1.36510 1.37399 1.38125 1.38487 1.38698 1.39641 1.40030 1.41121 1.41513 1.41599 1.41886 1.42537 1.42852 1.43892 1.44416 1.45062 1.45616 1.45843 1.46979 1.47292 1.47910 1.48731 1.49675 1.49791 1.50303 1.50999 1.51609 1.52819 1.53272 1.54031 1.54574 1.54661 1.56703 1.56871 1.58107 1.58530 1.59453 1.60134 1.61146 1.61856 1.63265 1.64230 1.65121 1.66166 1.67184 1.68210 1.69009 1.69805 1.70782 1.71869 1.72175 1.74428 1.74560 1.75293 1.75953 1.77124 1.77751 1.78294 1.79269 1.79858 1.80285 1.82612 1.83382 1.83803 1.84154 1.84766 1.85223 1.87469 1.88578 1.89424 1.90535 1.91118 1.91653 1.92281 1.92930 1.94491 1.95650 1.95927 1.96634 1.97605 1.98398 1.98969 1.99833 2.00722 2.00916 2.01395 2.02596 2.03440 2.03775 2.04089 2.05698 2.06080 2.07246 2.08186 2.09525 2.09912 2.10682 2.11773 2.12059 2.12969 2.14018 2.15527 2.16736 2.17566 2.17870 2.19662 2.20396 2.21119 2.21948 2.22785 2.22802 2.24100 2.24647 2.25096 2.27003 2.27423 2.27851 2.28105 2.29532 2.30877 2.31538 2.32315 2.33734 2.34940 2.35954 2.36804 2.38564 2.39235 2.40101 2.41635 2.43441 2.45554 2.48098 2.50066 2.50444 2.51305 2.54903 2.57894 2.62222 2.65377 2.67437 2.70911 2.71543 2.72647 2.73528 2.75052 2.78436 2.79660 2.81313 2.81959 2.83682 2.84699 2.86591 2.87379 2.88961 2.89174 2.89914 2.90286 2.91823 2.92908 2.94132 2.94404 2.95059 2.95090 2.95762 2.96649 2.97661 2.97900 2.99609 2.99706 3.01687 3.02725 3.04057 3.04655 3.05217 3.05599 3.06140 3.07221 3.07792 3.08481 3.09492 3.10605 3.10881 3.12416 3.13272 3.14595 3.15212 3.15920 3.16981 3.17897 3.19424 3.20035 3.21686 3.22358 3.24188 3.25406 3.25876 3.26685 3.29125 3.30023 3.30874 3.31568 3.31947 3.32396 3.32745 3.33396 3.34763 3.34976 3.35761 3.37249 3.37721 3.38841 3.40455 3.41006 3.42333 3.44541 3.45058 3.47692 3.48022 3.50860 3.51698 3.55023 3.57358 3.57536 3.58437 3.58622 3.59535 3.60814 3.61136 3.62295 3.64098 3.64571 3.65043 3.66165 3.67445 3.68337 3.69197 3.69784 3.71033 3.72634 3.73386 3.74995 3.75745 3.76693 3.77557 3.77836 3.78123 3.79648 3.81038 3.82575 3.84352 3.86157 3.87624 3.88044 3.88411 3.89339 3.90885 3.91533 3.94573 3.95033 3.97130 3.98978 4.01350 4.02703 4.03693 4.08631 4.10444 4.11316 4.13691 4.15265 4.17655 4.18254 4.19811 4.20638 4.21661 4.23349 4.23576 4.25960 4.26807 4.27815 4.29196 4.30316 4.30741 4.31721 4.31854 4.32523 4.32626 4.32990 4.35522 4.35891 4.37161 4.37548 4.38788 4.41382 4.42072 4.42811 4.43740 4.44474 4.45094 4.46390 4.46533 4.47186 4.47980 4.48957 4.50817 4.51303 4.51659 4.52383 4.52945 4.54783 4.56322 4.58491 4.58972 4.59459 4.60625 4.61752 4.62473 4.64433 4.64970 4.65726 4.67277 4.69102 4.70000 4.70710 4.71002 4.71218 4.72674 4.74864 4.75196 4.77712 4.78855 4.81108 4.82510 4.83363 4.84802 4.87708 4.90542 4.98709 5.01584 5.05099 5.07983 5.09021 5.09765 5.11344 5.12177 5.12759 5.13554 5.18078 5.18946 5.19642 5.21049 5.21519 5.24156 5.24571 5.26193 5.28962 5.30869 5.31633 5.36393 5.38002 5.40430 5.40842 5.41773 5.43635 5.44951 5.46297 5.47701 5.50069 5.52031 5.52843 5.53762 5.54813 5.55086 5.57132 5.57752 5.58272 5.62210 5.62649 5.63693 5.64357 5.65877 5.67355 5.69064 5.69310 5.70914 5.71917 5.74003 5.75275 5.75946 5.77099 5.78728 5.80375 5.81370 5.81502 5.82013 5.83267 5.84194 5.85487 5.86501 5.88050 5.92856 5.93462 5.98638 5.98829 6.04966 6.08904 6.11786 6.15181 6.26175 6.33730 6.34032 6.35265 6.36758 6.37332 6.41802 6.43371 6.55583 6.91544 6.93510 7.06153 7.10272 7.14460 7.21196 7.21913 7.22966 7.23329 7.24641 7.27832 7.28397 7.29315 7.33472 7.35057 7.38177 7.39468 7.40547 7.41490 7.44311 7.48377 7.48549 7.50705 7.57895 7.65116 7.70165 7.72147 7.73743 7.76989 7.83029 7.87617 7.88475 7.90295 7.91258 7.92178 7.93581 7.95531 7.96564 7.98623 7.99422 8.03468 8.09056 8.11983 8.14263 8.14865 8.18040 8.22037 8.23796 8.25142 8.27701 8.29293 8.34736 8.40829 8.42394 8.49178 8.56804 8.76245 14.22921 14.25348 14.31315 14.39388 14.40334 14.40975 14.41955 14.42762 14.43292 14.44843 14.45238 14.45956 14.47190 14.48783 14.49019 14.50528 14.52980 14.58066 14.61910 14.68825 14.70241 14.71759 14.76633 14.77326 14.78481 14.87522 14.90940 14.92196 14.95005 15.09623 15.11626 15.21245 15.23649 17.45813 17.49289 17.55405 17.81780 17.85732 17.99217 24.25305 24.26129 24.27498 24.28463 24.32854 24.49515 24.50147 24.50702 25.09407 25.12711 50.13591 50.15510 50.23107 50.26117 50.48248 50.52220 164.06437 189.34578 189.52894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.696421 -0.760812 1.176379 -0.459079 -0.580690 -0.388851 -0.405129 -0.783031 -0.730284 0.024794 -0.187652 0.845586 0.767808 0.088584 0.082123 -0.550433 -0.436165 -0.187600 -0.182478 0.173133 0.179747 0.227340 0.189859 0.171412 0.177051 0.161718 0.165047 0.161921 0.179636 0.181270 0.160990 0.162298 0.190633 0.169436 0.179047 0.187282 0.170049 0.175481 -0.00000 4.2772 3.8150 1.4783 5.9190 -129.8174 -127.6680 -132.7944 -23.0574 -1.5325 -0.5417 0.2759 2.4253 -2.7011 -23.0574 -1.5325 -0.5417 237.1730 65.5707 21.1008 24.2003 32.3135 16.0906 -27.5051 13.5430 4.4822 -6.6735 -6827.0577 -1926.5209 -853.7389 -410.2667 -16.2049 -91.4115 -13.3772 -18.7137 9.9677 -1620.4599 -1316.2632 -484.6497 -19.6572 8.4288 -82.7288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-25T00:00:00.000 0 Single Point Malathion CONF871octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.1617553 RMSD=7.291e-09 Dipole=1.8088819,1.2877688,0.7017496 Quadrupole=-3.1079139,5.2290966,-2.1211826,-16.536907,-2.1686145,-0.2630686 PG=C01 [X(C10H19O6P1S2)] 0 -1.0825854379 -1.6056835963 -0.5450939871 0 -4.384423265 -0.9937353274 -0.4415249703 0 -2.6289361331 -0.27283358 0.0042947323 0 0.418768015 1.5107181643 0.5518782683 0 3.9273432819 -2.0542250371 0.0365626294 0 -2.2812712526 1.1695856946 -0.6348440542 0 -2.2806325739 0.0112778489 1.5441573204 0 0.9826651421 0.8221159468 -1.5219129079 0 3.057132751 -0.2148427101 1.0122920517 0 0.4492353032 -0.8150257001 0.1778257925 0 1.6143408389 -1.7331474654 -0.1996177682 0 0.6534625717 0.5906645633 -0.3770424032 0 2.9272078589 -1.2307613411 0.3603947417 0 0.5650157718 2.9133192247 0.1729876696 0 5.2802481164 -1.6844609601 0.4557430279 0 2.0131279381 3.3486726678 0.2751687093 0 5.8897931042 -0.683170395 -0.504474323 0 -2.4330306518 1.4498896932 -2.0489544381 0 -2.9166114506 1.0887517969 2.2880914761 0 0.3177159763 -0.7689805726 1.2560170267 0 1.4488279102 -2.7455452895 0.1775457239 0 1.722520959 -1.8044191057 -1.2853623147 0 0.1644876179 3.0468468176 -0.8325234328 0 -0.0685491622 3.4411046137 0.8850025299 0 5.2369742463 -1.3023257284 1.4764789234 0 5.8197517651 -2.6310092716 0.4493400293 0 2.3962282918 3.1811019367 1.2847523862 0 2.0840460464 4.4170055241 0.0502526961 0 2.639482852 2.8039571733 -0.4340383909 0 5.3340219786 0.2567851916 -0.5004127206 0 5.9049361136 -1.0826930756 -1.521850316 0 6.9201954659 -0.475447378 -0.2008924582 0 -1.815595152 0.7697571794 -2.639361397 0 -2.0889549679 2.4733746931 -2.1842017142 0 -3.481145761 1.3642596394 -2.3414504969 0 -2.6126617479 2.0521333626 1.8774271256 0 -2.560855801 0.984184123 3.310973093 0 -4.0028932684 0.9823700032 2.2572141769