Gaussian 16 GINC-GARGANTA ALCAMI Optimization Quinalphos CONF17 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 78 78 524 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H15N2O3PS)] C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3834,2.3306,.5592;1.7797,.6395,-.2455;.6086,.0459,-1.2438;2.9874,.5652,-1.2713;2.16,-.5852,.6806;-.9373,-.247,.4149;-2.8042,-.8558,-1.5666;-2.2178,-.5499,.747;-3.1626,-.8603,-.2569;-.6402,-.2433,-.8379;3.1556,1.5482,-2.3203;1.9099,-.6449,2.1025;-2.6116,-.5552,2.0973;-4.4861,-1.1739,.1051;-1.5813,-.5512,-1.8615;-3.9076,-.8585,2.4246;-4.8501,-1.17,1.4257;4.3627,2.4031,-2.0381;1.5044,-2.0495,2.4608;3.2736,.9828,-3.2447;2.2598,2.1654,-2.4222;2.8317,-.3561,2.6091;1.1347,.0693,2.3792;-1.8807,-.3143,2.8586;-5.1991,-1.4116,-.6741;-1.2814,-.5395,-2.9036;-4.2137,-.858,3.4626;4.5081,3.1016,-2.8635;4.2343,2.9854,-1.1246;5.2685,1.8019,-1.9467;1.3489,-2.1089,3.5387;.5724,-2.3339,1.9717;2.2742,-2.7748,2.1961;-5.8676,-1.4065,1.708; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488694/Gau-2285052.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488694/" 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 Quinalphos CONF17 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 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 -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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9143 1.6495 1.5863 1.5818 1.3446 1.4475 1.445 1.3571 1.2876 1.3578 1.2944 1.4131 1.4066 1.4075 1.4241 1.5059 1.09 1.0926 1.5053 1.0907 1.0897 1.3706 1.0826 1.3699 1.0825 1.0845 1.4083 1.0821 1.0821 1.091 1.0909 1.0909 1.0907 1.0902 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 115.1714 118.0876 119.1883 97.6022 104.2668 99.1664 123.6478 121.692 124.5029 117.1582 118.0289 120.4012 119.9954 119.6034 120.535 119.7984 119.6665 120.576 116.3084 123.1121 110.0484 105.959 110.8514 111.5084 110.7358 107.6196 108.628 107.449 110.2403 111.3564 111.0646 108.0409 119.6582 119.03 121.3114 119.8124 118.8932 121.2941 120.7588 118.8691 120.3712 120.8213 119.7659 119.4127 120.4374 120.0499 119.5126 109.1736 111.4435 111.6206 107.9027 107.7956 108.7682 108.9344 111.5225 111.8815 107.9031 107.7195 108.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 -61.0291 172.9869 71.4636 -46.3034 77.5871 -176.5477 16.6617 -113.4843 146.1867 -9.947 170.7183 110.6911 -128.6256 -12.15 142.0897 -97.3271 20.1826 0.7332 -179.2136 -179.9185 -0.6305 -0.4675 179.4065 0.5889 -179.7502 -0.2025 179.9233 179.7446 -0.1297 179.819 0.0579 -0.1283 -179.8894 -179.5802 0.2421 0.2949 -179.8827 179.2782 -0.3776 -0.0379 -179.6937 176.9119 -63.9948 57.8421 59.6278 178.7211 -59.4421 -60.1791 58.9142 -179.249 177.9937 -63.0176 59.0125 59.8576 178.8463 -59.1237 -60.6031 58.3856 -179.5843 0.2241 -179.6794 179.9796 0.0761 -0.2035 179.747 179.9785 -0.071 -0.0583 179.991 179.8456 -0.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 524 A 832 543 1776.4536857001 34 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= 524 RedAO= T EigKep= 2.59D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.36D-07 NBFU= 522 Berny optimization. local minimum Step number 30 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00151 0.00354 0.00490 0.00647 0.00710 0.01194 0.01989 0.02002 0.02037 0.02135 0.02157 0.02234 0.02249 0.02283 0.02321 0.02357 0.02461 0.02630 0.03257 0.04729 0.05281 0.05650 0.05733 0.05785 0.05912 0.05968 0.06039 0.06426 0.11168 0.11495 0.12584 0.13473 0.13656 0.14508 0.14728 0.15406 0.15897 0.15981 0.16000 0.16001 0.16008 0.16021 0.16033 0.16153 0.16219 0.16596 0.19540 0.21293 0.21983 0.22167 0.22624 0.23290 0.23451 0.23707 0.24454 0.25009 0.25678 0.26633 0.28757 0.30392 0.32060 0.33357 0.34529 0.34657 0.34709 0.34727 0.34775 0.34796 0.34875 0.34916 0.35008 0.35153 0.35477 0.35692 0.35715 0.35741 0.35761 0.37737 0.38747 0.39620 0.41831 0.42235 0.43630 0.44401 0.45929 0.49192 0.49813 0.50838 0.51327 0.54112 0.54430 0.56477 0.64016 0.67625 0.70112 -2.18732109e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.67111 3.14066 3.01414 3.00246 2.58022 2.77480 2.77920 2.58368 2.45077 2.58779 2.46866 2.69459 2.66874 2.67091 2.69480 2.85262 2.06420 2.06440 2.85228 2.06231 2.05760 2.60341 2.04837 2.60235 2.04879 2.05058 2.67288 2.04893 2.04851 2.06712 2.06509 2.06517 2.06780 2.06384 2.06535 1.99515 2.05903 2.08113 1.71310 1.83235 1.72869 2.16126 2.12918 2.18014 2.03627 2.05258 2.10245 2.09289 2.08783 2.10570 2.09241 2.08508 2.09951 2.02422 2.15935 1.87152 1.88452 1.89185 1.95370 1.95120 1.90855 1.87674 1.85963 1.90186 1.96112 1.95062 1.91053 2.08909 2.07128 2.12282 2.09250 2.06896 2.12173 2.11003 2.08329 2.08987 2.10832 2.09079 2.08408 2.10356 2.09417 2.08546 1.90424 1.93404 1.93565 1.89364 1.89311 1.90224 1.90375 1.93097 1.93843 1.89544 1.89164 1.90272 -1.16294 2.92493 1.14993 -0.96831 1.18133 3.04356 0.34442 -1.91869 2.60123 -0.17127 2.98484 3.03466 -1.14038 0.92541 2.51956 -1.65752 0.40226 0.00091 3.13663 -3.12395 0.00195 0.00077 -3.13972 0.00201 3.14148 -0.00236 3.13814 -3.13810 0.00240 -3.13724 0.00393 -0.00147 3.13970 3.13879 -0.00221 -0.00172 3.14046 3.12291 -0.01656 -0.00362 3.14010 3.13467 -1.06464 1.05047 1.07090 -3.12841 -1.01330 -1.07725 1.00663 3.12174 3.11627 -1.08302 1.03250 1.07541 -3.12388 -1.00837 -1.08043 1.00347 3.11898 -0.00015 -3.14139 -3.14131 0.00063 0.00010 -3.14136 3.14109 -0.00037 0.00085 -3.14087 -3.14109 0.00037 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00026 0.00024 0.00022 0.00029 0.00027 0.00025 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 -0.00014 -0.00015 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00003 0.00003 -0.00002 0.00005 -0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00064 0.00060 0.00062 0.00021 0.00023 0.00024 0.00038 0.00038 0.00041 -0.00098 -0.00093 0.00040 0.00041 0.00041 -0.00018 -0.00016 -0.00015 0.00003 0.00004 0.00005 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00007 -0.00006 -0.00002 -0.00001 0.00005 0.00005 0.00004 0.00000 0.00001 -0.00000 0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 3.67109 3.14065 3.01413 3.00247 2.58021 2.77477 2.77919 2.58369 2.45078 2.58779 2.46867 2.69460 2.66874 2.67091 2.69479 2.85262 2.06421 2.06440 2.85229 2.06231 2.05760 2.60341 2.04837 2.60235 2.04879 2.05058 2.67288 2.04893 2.04851 2.06712 2.06509 2.06517 2.06780 2.06385 2.06535 1.99516 2.05907 2.08109 1.71307 1.83238 1.72867 2.16131 2.12914 2.18011 2.03626 2.05258 2.10245 2.09289 2.08783 2.10570 2.09241 2.08508 2.09950 2.02424 2.15935 1.87152 1.88456 1.89185 1.95369 1.95119 1.90853 1.87673 1.85963 1.90188 1.96113 1.95059 1.91053 2.08909 2.07128 2.12281 2.09250 2.06895 2.12173 2.11003 2.08330 2.08986 2.10832 2.09079 2.08408 2.10355 2.09417 2.08546 1.90425 1.93403 1.93565 1.89365 1.89311 1.90223 1.90375 1.93094 1.93844 1.89544 1.89164 1.90272 -1.16230 2.92553 1.15055 -0.96810 1.18156 3.04380 0.34480 -1.91831 2.60163 -0.17225 2.98391 3.03506 -1.13996 0.92583 2.51938 -1.65768 0.40211 0.00094 3.13667 -3.12390 0.00195 0.00078 -3.13974 0.00203 3.14149 -0.00239 3.13813 -3.13814 0.00238 -3.13723 0.00394 -0.00145 3.13972 3.13882 -0.00219 -0.00171 3.14047 3.12283 -0.01662 -0.00364 3.14009 3.13472 -1.06459 1.05051 1.07091 -3.12840 -1.01330 -1.07720 1.00667 3.12177 3.11625 -1.08305 1.03245 1.07537 -3.12393 -1.00842 -1.08046 1.00343 3.11894 -0.00015 -3.14139 -3.14131 0.00063 0.00011 -3.14136 3.14110 -0.00037 0.00085 -3.14087 -3.14110 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001749 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9427 1.662 1.595 1.5888 1.3654 1.4684 1.4707 1.3672 1.2969 1.3694 1.3064 1.4259 1.4122 1.4134 1.426 1.5095 1.0923 1.0924 1.5094 1.0913 1.0888 1.3777 1.0839 1.3771 1.0842 1.0851 1.4144 1.0842 1.084 1.0939 1.0928 1.0928 1.0942 1.0921 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 114.3138 117.9735 119.2397 98.1533 104.9859 99.0467 123.8313 121.993 124.9128 116.6694 117.6041 120.4616 119.9137 119.6238 120.6475 119.8863 119.4662 120.2933 115.9795 123.7215 107.2302 107.9751 108.3949 111.9389 111.7954 109.3518 107.5292 106.5487 108.9687 112.3638 111.7621 109.4652 119.6959 118.6757 121.6284 119.8914 118.5426 121.566 120.8956 119.3638 119.7405 120.7976 119.7932 119.4091 120.5248 119.9871 119.4881 109.1049 110.8122 110.9046 108.4977 108.4671 108.9901 109.0767 110.6362 111.0638 108.6005 108.3828 109.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 -66.6316 167.5864 65.8863 -55.4801 67.6852 174.383 19.7336 -109.933 149.0392 -9.813 171.0186 173.8732 -65.3388 53.0222 144.3601 -94.9687 23.0479 0.0522 179.7158 -178.9893 0.1119 0.0443 -179.8928 0.1151 179.9934 -0.1351 179.8023 -179.7996 0.1377 -179.7508 0.2253 -0.0844 179.8918 179.8395 -0.1268 -0.0983 179.9354 178.9293 -0.9486 -0.2074 179.9147 179.6033 -60.9997 60.1874 61.3582 -179.2447 -58.0577 -61.7216 57.6755 178.8625 178.5493 -62.0523 59.1578 61.6163 -178.9853 -57.7752 -61.904 57.4943 178.7044 -0.0084 -179.9884 -179.9839 0.0362 0.0059 -179.9866 179.9711 -0.0213 0.0489 -179.9586 -179.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338514830 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3834,2.3306,.5592;1.7797,.6395,-.2455;.6086,.0459,-1.2438;2.9874,.5652,-1.2713;2.16,-.5852,.6806;-.9373,-.247,.4149;-2.8042,-.8558,-1.5666;-2.2178,-.5499,.747;-3.1626,-.8603,-.2569;-.6402,-.2433,-.8379;3.1556,1.5482,-2.3203;1.9099,-.6449,2.1025;-2.6116,-.5552,2.0973;-4.4861,-1.1738,.1051;-1.5813,-.5512,-1.8615;-3.9075,-.8585,2.4246;-4.8501,-1.17,1.4257;4.3627,2.4031,-2.0381;1.5044,-2.0495,2.4608;3.2736,.9828,-3.2447;2.2598,2.1654,-2.4222;2.8317,-.3561,2.6091;1.1347,.0693,2.3792;-1.8807,-.3143,2.8586;-5.1991,-1.4115,-.6741;-1.2814,-.5395,-2.9036;-4.2137,-.858,3.4626;4.5081,3.1016,-2.8635;4.2343,2.9854,-1.1246;5.2685,1.8019,-1.9467;1.3489,-2.1089,3.5387;.5724,-2.3339,1.9717;2.2742,-2.7748,2.1961;-5.8676,-1.4065,1.708; 0.000000 1.914260 0.000000 3.011823 1.649466 0.000000 3.006652 1.586267 2.435010 0.000000 3.019873 1.581756 2.551201 2.411970 0.000000 3.471330 2.933311 2.286294 4.348148 3.127075 0.000000 5.675207 4.999401 3.544645 5.970732 5.455897 2.789698 0.000000 4.615279 4.287164 3.508105 5.693055 4.378458 1.357062 2.406277 0.000000 5.613673 5.164876 4.002111 6.394010 5.411541 2.404019 1.357820 1.413091 0.000000 3.559694 2.643194 1.344601 3.741825 3.203779 1.287577 2.364120 2.257121 2.660921 0.000000 3.470518 2.650277 3.146931 1.447484 3.814201 5.239887 6.470480 6.533298 7.069518 4.451449 0.000000 3.392948 2.679397 3.656283 3.742620 1.444958 3.333605 5.977428 4.345597 5.598516 3.912846 5.091417 0.000000 5.162665 5.118553 4.679120 6.629585 4.977608 2.393445 3.681240 1.406567 2.437003 3.549505 7.563097 4.522424 0.000000 6.851128 6.532366 5.409542 7.795641 6.696937 3.680897 2.392530 2.438589 1.407498 4.067661 8.466866 6.721517 2.804569 0.000000 4.791008 3.914820 2.352345 4.740013 4.523352 2.385260 1.294367 2.685058 2.273947 1.424146 5.201556 5.283027 4.090705 3.562739 0.000000 6.453217 6.458995 5.888224 7.951546 6.319182 3.638015 4.140909 2.401043 2.783103 4.658112 8.842807 5.830307 1.370635 2.411359 4.886421 0.000000 7.201479 7.072616 6.196949 8.468251 7.073852 4.145307 3.638403 2.788246 2.403081 4.868853 9.247319 6.814102 2.416619 1.369883 4.676954 1.408325 0.000000 3.953191 3.604954 4.503427 2.420183 4.601383 6.413318 7.887211 7.731759 8.393603 5.785608 1.505858 5.696515 8.630994 9.782097 6.640057 9.947437 10.470974 0.000000 4.776600 3.824966 4.349437 4.792138 2.396543 3.660140 6.017370 4.363505 5.529970 4.329364 6.207242 1.505311 4.393897 6.496317 5.518016 5.541524 6.498022 6.945212 0.000000 4.456373 3.368265 3.461753 2.037392 4.371131 5.712918 6.567860 6.959780 7.331344 4.755445 1.090017 5.753396 8.095582 8.722690 5.276019 9.332804 9.614688 2.158553 6.699159 0.000000 3.111945 2.701338 2.933857 2.101127 4.147654 4.908220 5.958561 6.120931 6.576153 4.089254 1.092562 5.337855 7.180409 7.940095 4.737982 8.406690 8.745424 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1.779100 0.000000 8.425166 8.212621 7.307814 9.595131 8.084656 5.252596 4.541477 3.885392 3.400836 5.952906 10.358917 7.694824 3.400680 2.136296 5.672435 2.164533 1.084024 11.706852 7.285507 9.891969 10.528976 8.665465 7.037073 4.307915 2.486495 6.599167 2.480444 12.360377 12.231307 11.690472 7.253734 6.394752 8.146365 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8551,.6022,2.1247;-1.8953,.2795,.2095;-.9541,-.9962,-.2894;-3.2741,-.1884,-.4416;-1.5393,1.4663,-.7851;1.0588,.0738,.0797;2.3396,-2.3714,-.483;2.4226,-.0176,.1104;3.0708,-1.255,-.1759;.4094,-1.0087,-.2175;-3.9968,-1.3742,.0354;-.7893,2.6767,-.4171;3.198,1.1212,.4204;4.4821,-1.3247,-.1423;1.0385,-2.2561,-.5034;4.5721,1.0253,.445;5.2176,-.2013,.1634;-5.3144,-1.4206,-.6998;.0638,3.0606,-1.6016;-3.3811,-2.2516,-.1749;-4.1377,-1.2811,1.1147;-1.5307,3.44,-.1745;-.1853,2.4646,.4636;2.6894,2.0544,.6337;4.9592,-2.2733,-.3613;.4312,-3.1228,-.7435;5.1689,1.8987,.683;-5.8768,-2.2996,-.3717;-5.9094,-.529,-.487;-5.1566,-1.4935,-1.7788;.6147,3.9756,-1.3639;.7824,2.2707,-1.8305;-.552,3.2486,-2.4847;6.3001,-.253,.1894; 0.5971947 0.1890117 0.1650523 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= 538 538 538 538 538 MxSgAt= 34 MxSgA2= 34. 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= 524 RedAO= T EigKep= 2.76D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.90D-07 NBFU= 522 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= 538 538 538 538 538 MxSgAt= 34 MxSgA2= 34. 1 4.71897809e-01 3.94577017e-01 -3.71375068e-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 16 15 8 8 8 7 7 6 6 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 -0.002951254 0.013879494 0.005652597 0.003668418 -0.004666305 -0.002572819 0.008606292 0.001692678 -0.008070745 0.003270817 -0.004659523 0.002536570 0.001509936 -0.003935111 -0.004199657 0.006313344 0.001345780 0.009994320 -0.009881504 -0.002852927 -0.007464460 -0.000184223 0.000303372 0.004728343 -0.004927979 -0.001367967 0.000634864 -0.009396115 -0.002974172 -0.005834586 0.000830274 0.005817448 -0.009820612 -0.001019569 -0.000244606 0.011829937 0.003333968 0.000976404 0.003715711 -0.003482885 -0.001049020 -0.003056646 0.008291713 0.001627035 -0.005748338 -0.002481487 -0.000309451 0.004515808 -0.004324546 -0.000984255 0.002531530 0.003231291 0.002848258 0.000694960 -0.001380743 -0.003312124 0.001086099 0.000201976 -0.001647812 -0.000139833 -0.001276612 -0.001051473 0.001601583 0.001807284 0.000428509 -0.000638155 -0.000858537 0.000214337 -0.001743291 0.001081888 0.000293164 0.000222007 -0.000251643 -0.000084101 -0.001347109 0.001780633 0.000445648 -0.000306293 -0.000471147 -0.000086608 0.001500016 0.000057261 0.001423948 -0.002089312 -0.000648334 -0.000130715 0.001360426 0.000525943 -0.001999590 0.000485262 -0.000311910 0.000229480 0.002608605 -0.001217454 0.000538891 -0.001693912 0.001905017 -0.000369911 -0.001386158 -0.001350114 -0.000338775 0.000413289 0.013879494 0.003889344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.43159144829 -1541.43159606514 -0.000004616857 -1541.43159607206 -0.000000006919 -1541.43159612351 -0.000000051447 -1541.43159612542 -0.000000001909 -1541.43159612576 -0.000000000340 -1541.43159612588 -0.000000000124 -1541.43159612562 0.000000000259 -1541.43159612580 -0.000000000179 -1541.43159613 9 1.537034984598e+03 -7.151852306727e+03 2.312382747982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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) PT59027.100S 2024-09-24T05:33:17.000 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 S P O O O N N C C 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 -0.247624 0.125936 -0.133527 -0.024522 -0.051237 0.158331 -0.107199 -0.053458 -0.171451 0.483274 -0.179507 -0.244044 -0.130398 -0.239766 -0.331853 -0.277420 -0.195668 -0.547863 -0.451282 0.197273 0.216986 0.195773 0.192236 0.160945 0.160996 0.174357 0.166590 0.162907 0.166467 0.163477 0.166383 0.165397 0.163518 0.165974 -0.00000 -88.81652 -77.21669 -19.18639 -19.16617 -19.16536 -14.34300 -14.33766 -10.29529 -10.23397 -10.23207 -10.23166 -10.23107 -10.22499 -10.18883 -10.18676 -10.18613 -10.18554 -10.16235 -10.16077 -7.90455 -6.69640 -5.86906 -5.86112 -5.86102 -4.85910 -4.85813 -4.85664 -1.12125 -1.07382 -1.04784 -0.99462 -0.92941 -0.86344 -0.79697 -0.77128 -0.76445 -0.76186 -0.73719 -0.69612 -0.66794 -0.65241 -0.62523 -0.62085 -0.59995 -0.56852 -0.55613 -0.53679 -0.52983 -0.49627 -0.49132 -0.48333 -0.47882 -0.47378 -0.45344 -0.45047 -0.44108 -0.43365 -0.43021 -0.41767 -0.40329 -0.39047 -0.38764 -0.38052 -0.37743 -0.37550 -0.37245 -0.36072 -0.35728 -0.34847 -0.33984 -0.33114 -0.32851 -0.32034 -0.27603 -0.26626 -0.25940 -0.25437 -0.25048 -0.08356 -0.03586 -0.01192 -0.00123 0.00990 0.01513 0.02146 0.02410 0.02611 0.02971 0.03343 0.03558 0.04125 0.04385 0.04686 0.05088 0.05262 0.06047 0.06173 0.06583 0.06787 0.07047 0.07338 0.07614 0.07945 0.08627 0.08954 0.09301 0.09570 0.09983 0.10160 0.10718 0.11262 0.11512 0.11605 0.12375 0.12922 0.13243 0.13354 0.13822 0.14215 0.14284 0.14612 0.15001 0.15385 0.15954 0.16249 0.16698 0.17014 0.17145 0.17394 0.18143 0.18425 0.18464 0.18909 0.19290 0.19544 0.20016 0.20340 0.20591 0.21088 0.21477 0.21574 0.21729 0.21809 0.22178 0.22468 0.22836 0.23030 0.23524 0.23919 0.24233 0.24321 0.24658 0.25065 0.25925 0.26269 0.26486 0.26834 0.27229 0.27373 0.27917 0.28364 0.28917 0.28999 0.29407 0.29766 0.30047 0.30192 0.31108 0.31364 0.31927 0.32615 0.32866 0.33173 0.33594 0.34098 0.34317 0.34922 0.35233 0.35348 0.35857 0.36539 0.36875 0.37176 0.37873 0.38900 0.39629 0.40065 0.40639 0.41063 0.41623 0.43151 0.43496 0.44809 0.45815 0.46638 0.47660 0.49486 0.49913 0.50870 0.51731 0.52503 0.53070 0.53215 0.53494 0.54470 0.54826 0.54945 0.55851 0.56603 0.57926 0.58141 0.58661 0.59312 0.59804 0.60281 0.61515 0.62056 0.62299 0.63084 0.64168 0.64771 0.65315 0.65890 0.66547 0.67419 0.68207 0.68747 0.68954 0.69383 0.69991 0.70985 0.71311 0.72208 0.72705 0.73052 0.73479 0.74326 0.75077 0.75617 0.77442 0.77746 0.78813 0.79777 0.80728 0.81091 0.82061 0.82644 0.83662 0.84743 0.85072 0.85924 0.86077 0.86745 0.88338 0.88644 0.89847 0.89940 0.90823 0.91820 0.92674 0.93151 0.95471 0.95770 0.95871 0.97578 0.98012 0.98395 0.98887 0.99558 1.00650 1.00945 1.01927 1.03945 1.04830 1.05748 1.07783 1.08384 1.08792 1.09403 1.10600 1.11501 1.11746 1.12240 1.13307 1.14131 1.15966 1.17251 1.18789 1.19759 1.21754 1.22662 1.23909 1.25053 1.25695 1.26387 1.28261 1.29740 1.31023 1.32192 1.34298 1.35036 1.36011 1.37867 1.43477 1.44791 1.46217 1.47917 1.49045 1.50213 1.50817 1.51634 1.52246 1.54132 1.55263 1.55904 1.56083 1.56390 1.57206 1.57539 1.58666 1.58835 1.59975 1.60713 1.61252 1.62503 1.62989 1.63635 1.64432 1.65735 1.66417 1.67066 1.68298 1.69704 1.70684 1.71726 1.72630 1.73743 1.74061 1.74336 1.74804 1.75382 1.75964 1.77353 1.79706 1.80498 1.80862 1.82600 1.84002 1.85082 1.85565 1.86456 1.86959 1.88535 1.89408 1.89932 1.90151 1.91026 1.93354 1.93854 1.94030 1.96491 1.98303 1.98930 2.01657 2.02123 2.02888 2.03706 2.04110 2.05022 2.09073 2.10108 2.11193 2.11916 2.16017 2.17825 2.19118 2.19785 2.25542 2.26030 2.26953 2.28102 2.29564 2.30491 2.33307 2.34033 2.34246 2.34708 2.39534 2.43087 2.45211 2.46559 2.47153 2.48218 2.48816 2.49773 2.50483 2.51711 2.53189 2.56085 2.58072 2.58639 2.59371 2.61942 2.62296 2.64030 2.64943 2.65508 2.66234 2.66609 2.67595 2.68793 2.69331 2.72163 2.72958 2.73735 2.74429 2.74843 2.75863 2.76990 2.78960 2.79239 2.80349 2.81049 2.81471 2.82938 2.83235 2.84057 2.84740 2.87008 2.89063 2.89116 2.89477 2.90254 2.92147 2.93657 2.96154 2.97559 2.98820 2.99329 3.01871 3.03647 3.07142 3.07252 3.09135 3.12378 3.13660 3.14701 3.18434 3.25604 3.28659 3.29726 3.31702 3.35061 3.37126 3.38975 3.44721 3.46840 3.48399 3.50859 3.53950 3.59594 3.71095 3.80711 3.81697 3.81904 3.81915 3.82651 3.83150 3.88834 3.89220 3.92777 3.95764 3.97456 3.99888 4.01218 4.03772 4.10147 4.17032 4.18242 4.22671 4.22870 4.37865 4.59616 4.82757 4.94544 5.00529 5.03793 5.07935 5.10865 5.11836 5.20089 5.40875 5.42566 5.52009 5.70537 7.24079 7.99060 13.95373 14.00118 14.04105 17.36669 17.39754 17.49771 23.61259 23.84879 23.85919 23.86989 23.92257 23.93687 23.96979 23.98989 23.99542 24.00393 24.11151 24.18401 35.59206 35.75789 49.89577 49.90427 49.94023 163.36171 189.19064 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 S P O O O N N C C 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 -0.210571 0.062276 -0.147343 -0.023786 -0.086034 0.141965 -0.107906 -0.008135 -0.129538 0.405293 -0.219510 -0.179972 -0.146500 -0.258149 -0.290894 -0.267009 -0.194381 -0.518274 -0.470440 0.206169 0.210024 0.199950 0.191258 0.162421 0.163384 0.177354 0.169006 0.168918 0.163454 0.163213 0.169989 0.169979 0.165293 0.168495 -0.00000 6.50629130e-01 2.51807282e-01 -7.46746329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6537 0.6400 -1.8980 2.5975 -104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911 14.6717 3.8858 -18.5576 16.3809 4.5630 -1.2911 19.1398 40.7727 -23.8144 -31.8405 -20.6045 4.5766 -6.9985 -1.5127 -7.3364 4.9909 -5608.7450 -1734.8100 -782.0847 232.9544 66.9964 104.3977 -19.7934 37.2188 -12.7573 -1336.0724 -1332.2802 -441.8507 16.8310 33.2283 20.8730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.4315961 3.851E-9 4.94E-6 2.7776405,-10.1893167,7.4116762,4.9494621,-10.4677416,-10.1140363 C01 [X(C12H15N2O3P1S1)] -0.2830768 -0.9658681 0.1769789 0.000001289 -0.000004347 -0.000005503 -0.000012896 0.000015469 -0.000018323 0.000011119 -0.000011315 0.000014240 0.000008176 -0.000005956 0.000000685 0.000005645 -0.000000955 0.000001706 0.000004545 -0.000000802 -0.000008803 0.000006494 -0.000000471 -0.000000457 -0.000004603 -0.000003688 0.000004923 -0.000000904 -0.000002616 0.000003264 0.000005390 0.000008492 0.000004685 -0.000007000 -0.000004877 0.000008444 -0.000000849 0.000004207 -0.000003119 0.000002743 0.000003608 0.000000651 -0.000000369 -0.000002281 -0.000000615 -0.000006760 -0.000004930 -0.000007234 -0.000003360 -0.000000161 0.000002213 -0.000000564 -0.000000464 0.000004295 -0.000002784 -0.000003938 -0.000007818 0.000001992 0.000006596 0.000002654 -0.000002975 -0.000000920 -0.000004327 -0.000001025 0.000000355 -0.000006529 -0.000002096 0.000005905 0.000002100 -0.000002337 0.000001322 -0.000000276 -0.000001132 0.000002891 0.000000712 0.000000415 -0.000003574 0.000001775 0.000000727 -0.000002878 -0.000000290 -0.000000145 0.000003034 0.000001977 0.000001364 -0.000002153 -0.000001744 -0.000000978 -0.000001241 0.000001102 0.000001561 -0.000002426 -0.000002141 0.000000997 0.000003834 0.000003858 -0.000001905 0.000002850 0.000003100 0.000000169 0.000002196 0.000002666 0.000000056 -0.000000766 0.000002129 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2472,2.6766,.8766;1.7418,1.005,.0193;.6278,.4432,-1.0786;3.0202,1.003,-.9344;2.1006,-.2531,.9208;-.9417,-.156,.5058;-2.7226,-.6826,-1.6124;-2.206,-.6101,.7597;-3.1069,-.8779,-.3127;-.6228,.0122,-.7399;3.1437,1.9231,-2.072;1.7121,-.4173,2.3298;-2.6236,-.8231,2.0919;-4.4077,-1.3507,-.0263;-1.5098,-.2465,-1.8261;-3.8969,-1.2857,2.3423;-4.7932,-1.5503,1.2806;4.529,1.7435,-2.6442;1.4188,-1.881,2.5528;2.3667,1.6694,-2.7967;2.983,2.9415,-1.7107;2.5552,-.067,2.9276;.8412,.2042,2.5315;-1.9258,-.6162,2.8951;-5.0807,-1.5484,-.853;-1.1754,-.0819,-2.8452;-4.2192,-1.4496,3.3645;4.6519,2.4121,-3.5011;5.2911,1.9893,-1.9005;4.6808,.7156,-2.9826;1.1514,-2.0363,3.6025;.5834,-2.2056,1.9288;2.2933,-2.496,2.3253;-5.7904,-1.913,1.5019; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Quinalphos CONF17 octanol EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2472,2.6766,.8766;1.7418,1.005,.0193;.6278,.4432,-1.0786;3.0202,1.003,-.9344;2.1006,-.2531,.9208;-.9417,-.156,.5058;-2.7226,-.6826,-1.6124;-2.206,-.6101,.7597;-3.1069,-.8779,-.3127;-.6228,.0122,-.7399;3.1437,1.9231,-2.072;1.7121,-.4173,2.3298;-2.6236,-.8231,2.0919;-4.4077,-1.3507,-.0263;-1.5098,-.2465,-1.8261;-3.8969,-1.2857,2.3423;-4.7932,-1.5503,1.2806;4.529,1.7435,-2.6442;1.4188,-1.881,2.5528;2.3667,1.6694,-2.7967;2.983,2.9415,-1.7107;2.5552,-.067,2.9276;.8412,.2042,2.5315;-1.9258,-.6162,2.8951;-5.0807,-1.5484,-.853;-1.1754,-.0819,-2.8452;-4.2192,-1.4496,3.3645;4.6519,2.4121,-3.5011;5.2911,1.9893,-1.9005;4.6808,.7156,-2.9826;1.1514,-2.0363,3.6025;.5834,-2.2056,1.9288;2.2933,-2.496,2.3253;-5.7904,-1.913,1.5019; Optimization Quinalphos CONF17 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 (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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9427 1.662 1.595 1.5888 1.3654 1.4684 1.4707 1.3672 1.2969 1.3694 1.3064 1.4259 1.4122 1.4134 1.426 1.5095 1.0923 1.0924 1.5094 1.0913 1.0888 1.3777 1.0839 1.3771 1.0842 1.0851 1.4144 1.0842 1.084 1.0939 1.0928 1.0928 1.0942 1.0921 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 114.3138 117.9735 119.2397 98.1533 104.9859 99.0467 123.8313 121.993 124.9128 116.6694 117.6041 120.4616 119.9137 119.6238 120.6475 119.8863 119.4662 120.2933 115.9795 123.7215 107.2302 107.9751 108.3949 111.9389 111.7954 109.3518 107.5292 106.5487 108.9687 112.3638 111.7621 109.4652 119.6959 118.6757 121.6284 119.8914 118.5426 121.566 120.8956 119.3638 119.7405 120.7976 119.7932 119.4091 120.5248 119.9871 119.4881 109.1049 110.8122 110.9046 108.4977 108.4671 108.9901 109.0767 110.6362 111.0638 108.6005 108.3828 109.0177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 -66.6316 167.5864 65.8863 -55.4801 67.6852 174.383 19.7336 -109.933 149.0392 -9.813 171.0186 173.8732 -65.3388 53.0222 144.3601 -94.9687 23.0479 0.0522 179.7158 -178.9893 0.1119 0.0443 -179.8928 0.1151 179.9934 -0.1351 179.8023 -179.7996 0.1377 -179.7508 0.2253 -0.0844 179.8918 179.8395 -0.1268 -0.0983 179.9354 178.9293 -0.9486 -0.2074 179.9147 179.6033 -60.9997 60.1874 61.3582 -179.2447 -58.0577 -61.7216 57.6755 178.8625 178.5493 -62.0523 59.1578 61.6163 -178.9853 -57.7752 -61.904 57.4943 178.7044 -0.0084 -179.9884 -179.9839 0.0362 0.0059 -179.9866 179.9711 -0.0213 0.0489 -179.9586 -179.9711 0.0214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00154 0.00283 0.00289 0.00382 0.00492 0.01046 0.01295 0.01700 0.01730 0.01963 0.02224 0.02354 0.02502 0.02570 0.02695 0.02869 0.02975 0.03332 0.03773 0.04300 0.04306 0.04426 0.04444 0.04449 0.04543 0.04942 0.06283 0.06354 0.09337 0.09442 0.10618 0.10780 0.10994 0.11500 0.11981 0.12214 0.12220 0.12252 0.12302 0.12418 0.12457 0.12940 0.13236 0.13450 0.14341 0.14976 0.16439 0.16552 0.17057 0.18498 0.18906 0.18924 0.19565 0.20229 0.21426 0.21824 0.23126 0.23802 0.24382 0.24627 0.26527 0.27025 0.27271 0.27945 0.28939 0.31452 0.31820 0.31906 0.33250 0.33477 0.33531 0.33573 0.33584 0.33796 0.34235 0.34346 0.34849 0.35106 0.35392 0.35603 0.35683 0.35866 0.35878 0.36961 0.38223 0.39279 0.40653 0.41881 0.42979 0.43845 0.47636 0.48011 0.50368 0.57762 0.62191 Angle between quadratic step and forces= 71.44 degrees. 1 2 0.00074017 0.00000065 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.67111 3.14066 3.01414 3.00246 2.58022 2.77480 2.77920 2.58368 2.45077 2.58779 2.46866 2.69459 2.66874 2.67091 2.69480 2.85262 2.06420 2.06440 2.85228 2.06231 2.05760 2.60341 2.04837 2.60235 2.04879 2.05058 2.67288 2.04893 2.04851 2.06712 2.06509 2.06517 2.06780 2.06384 2.06535 1.99515 2.05903 2.08113 1.71310 1.83235 1.72869 2.16126 2.12918 2.18014 2.03627 2.05258 2.10245 2.09289 2.08783 2.10570 2.09241 2.08508 2.09951 2.02422 2.15935 1.87152 1.88452 1.89185 1.95370 1.95120 1.90855 1.87674 1.85963 1.90186 1.96112 1.95062 1.91053 2.08909 2.07128 2.12282 2.09250 2.06896 2.12173 2.11003 2.08329 2.08987 2.10832 2.09079 2.08408 2.10356 2.09417 2.08546 1.90424 1.93404 1.93565 1.89364 1.89311 1.90224 1.90375 1.93097 1.93843 1.89544 1.89164 1.90272 -1.16294 2.92493 1.14993 -0.96831 1.18133 3.04356 0.34442 -1.91869 2.60123 -0.17127 2.98484 3.03466 -1.14038 0.92541 2.51956 -1.65752 0.40226 0.00091 3.13663 -3.12395 0.00195 0.00077 -3.13972 0.00201 3.14148 -0.00236 3.13814 -3.13810 0.00240 -3.13724 0.00393 -0.00147 3.13970 3.13879 -0.00221 -0.00172 3.14046 3.12291 -0.01656 -0.00362 3.14010 3.13467 -1.06464 1.05047 1.07090 -3.12841 -1.01330 -1.07725 1.00663 3.12174 3.11627 -1.08302 1.03250 1.07541 -3.12388 -1.00837 -1.08043 1.00347 3.11898 -0.00015 -3.14139 -3.14131 0.00063 0.00010 -3.14136 3.14109 -0.00037 0.00085 -3.14087 -3.14109 0.00037 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00002 0.00004 -0.00003 0.00007 -0.00017 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00006 0.00005 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00093 0.00088 0.00092 0.00039 0.00042 0.00045 0.00069 0.00067 0.00068 -0.00137 -0.00130 0.00085 0.00089 0.00089 -0.00029 -0.00026 -0.00026 0.00006 0.00007 0.00007 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00007 -0.00004 -0.00008 -0.00005 0.00003 0.00002 0.00004 0.00003 0.00006 0.00005 0.00003 0.00002 -0.00011 -0.00013 -0.00004 -0.00006 0.00048 0.00043 0.00042 0.00040 0.00035 0.00034 0.00045 0.00040 0.00039 -0.00030 -0.00031 -0.00031 -0.00033 -0.00033 -0.00033 -0.00030 -0.00030 -0.00030 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00007 0.00001 0.00003 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00002 0.00004 -0.00003 0.00007 -0.00017 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00006 0.00005 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00093 0.00088 0.00092 0.00039 0.00042 0.00045 0.00069 0.00067 0.00068 -0.00137 -0.00130 0.00085 0.00089 0.00089 -0.00029 -0.00026 -0.00026 0.00006 0.00007 0.00007 -0.00001 0.00002 -0.00001 0.00003 0.00005 -0.00007 -0.00004 -0.00008 -0.00005 0.00003 0.00002 0.00004 0.00003 0.00006 0.00005 0.00003 0.00002 -0.00011 -0.00013 -0.00004 -0.00006 0.00048 0.00043 0.00042 0.00040 0.00035 0.00034 0.00045 0.00040 0.00039 -0.00030 -0.00031 -0.00031 -0.00033 -0.00033 -0.00033 -0.00030 -0.00030 -0.00030 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 3.67109 3.14058 3.01415 3.00249 2.58022 2.77480 2.77920 2.58370 2.45076 2.58780 2.46866 2.69459 2.66874 2.67091 2.69481 2.85262 2.06421 2.06440 2.85228 2.06231 2.05760 2.60342 2.04837 2.60236 2.04879 2.05058 2.67288 2.04893 2.04851 2.06711 2.06509 2.06517 2.06780 2.06385 2.06535 1.99517 2.05907 2.08108 1.71308 1.83239 1.72866 2.16134 2.12901 2.18009 2.03629 2.05260 2.10244 2.09290 2.08783 2.10569 2.09242 2.08508 2.09950 2.02425 2.15934 1.87151 1.88459 1.89184 1.95371 1.95117 1.90852 1.87675 1.85963 1.90188 1.96113 1.95057 1.91052 2.08909 2.07129 2.12281 2.09250 2.06896 2.12172 2.11002 2.08330 2.08987 2.10832 2.09078 2.08409 2.10356 2.09417 2.08546 1.90426 1.93398 1.93570 1.89363 1.89312 1.90223 1.90376 1.93096 1.93844 1.89543 1.89163 1.90272 -1.16201 2.92582 1.15085 -0.96792 1.18175 3.04401 0.34511 -1.91803 2.60191 -0.17264 2.98354 3.03551 -1.13949 0.92630 2.51927 -1.65778 0.40201 0.00097 3.13670 -3.12388 0.00195 0.00079 -3.13973 0.00204 3.14153 -0.00243 3.13810 -3.13818 0.00235 -3.13722 0.00395 -0.00144 3.13973 3.13885 -0.00216 -0.00168 3.14049 3.12279 -0.01669 -0.00366 3.14004 3.13515 -1.06421 1.05089 1.07130 -3.12806 -1.01296 -1.07680 1.00703 3.12212 3.11597 -1.08333 1.03219 1.07508 -3.12421 -1.00870 -1.08073 1.00316 3.11868 -0.00015 -3.14138 -3.14131 0.00064 0.00011 -3.14136 3.14110 -0.00036 0.00083 -3.14089 -3.14112 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002275 0.000740 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.189931e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1761.0375596254 34 34 34 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 -0.0336141814 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.942666 0.000000 3.032286 1.661964 0.000000 3.037248 1.595014 2.461319 0.000000 3.051836 1.588833 2.579173 2.421862 0.000000 3.598905 2.964039 2.309257 4.371985 3.072015 0.000000 5.765288 5.043921 3.574514 6.023354 5.464930 2.817107 0.000000 4.768716 4.329211 3.538274 5.725917 4.324457 1.367227 2.428834 0.000000 5.745137 5.212010 4.034789 6.439395 5.387964 2.424716 1.369398 1.425918 0.000000 3.634426 2.674548 1.365392 3.780335 3.200853 1.296891 2.377653 2.267809 2.673133 0.000000 3.585927 2.679901 3.083310 1.468361 3.844632 5.259091 6.435360 6.561655 7.071802 4.428562 0.000000 3.449670 2.713304 3.678774 3.792524 1.470689 3.230712 5.939512 4.225417 5.515181 3.880601 5.186774 0.000000 5.357978 5.166648 4.714564 6.659290 4.900477 2.406144 3.708320 1.412237 2.453252 3.566554 7.625053 4.361155 0.000000 7.000851 6.585402 5.448048 7.844655 6.667856 3.704578 2.408680 2.452276 1.413384 4.085634 8.480911 6.623779 2.819252 0.000000 4.842563 3.942685 2.367210 4.783068 4.536638 2.401851 1.306361 2.702464 2.289031 1.426025 5.140320 5.261276 4.113821 3.585526 0.000000 6.656532 6.514474 5.929963 7.988854 6.249580 3.658178 4.169284 2.412477 2.799891 4.680247 8.907997 5.675848 1.377664 2.423977 4.914634 0.000000 7.383446 7.129219 6.239085 8.513197 7.023996 4.168724 3.661932 2.801504 2.415381 4.890395 9.289654 6.686030 2.427749 1.377106 4.704406 1.414428 0.000000 4.902747 3.925295 4.400138 2.397484 4.753179 6.592314 7.715924 7.904833 8.403211 5.758821 1.509540 6.110960 8.954175 9.812814 6.410661 10.248731 10.637430 0.000000 4.859130 3.853840 4.383523 4.800282 2.403804 3.569011 5.994754 4.239141 5.449720 4.312142 6.231835 1.509362 4.203910 6.393895 5.515744 5.353112 6.349566 7.058256 0.000000 3.970043 2.960038 2.734828 2.083079 4.193669 5.018388 5.730212 6.225298 6.528357 3.989192 1.092327 5.573442 7.417162 7.917618 4.431757 8.624092 8.846152 2.168873 6.490078 0.000000 3.126861 2.878080 3.491107 2.088511 4.231890 5.469001 6.759932 6.755902 7.323125 4.745983 1.092432 5.405711 7.750184 8.711000 5.510156 9.034829 9.465278 2.167187 6.624234 1.782533 0.000000 3.666692 3.204487 4.474930 4.034339 2.065968 4.254529 6.988996 5.259693 6.573911 4.853499 5.413176 1.091326 5.300049 7.671766 6.257327 6.592260 7.675404 6.182044 2.173164 5.984770 5.544995 0.000000 3.002682 2.786271 3.624280 4.171186 2.095120 2.722382 5.537024 3.617680 4.984682 3.589144 5.426621 1.088836 3.640497 6.042397 4.971774 4.970388 6.032291 6.538855 2.163878 5.732655 5.484133 1.780030 0.000000 4.998460 4.934521 4.840807 6.461426 4.499046 2.624663 4.577919 2.153710 3.428312 3.912314 7.537887 3.686909 1.083950 3.903108 4.753879 2.153862 3.420694 8.826981 3.592091 7.486396 7.613549 4.514653 2.908815 0.000000 7.802820 7.336673 6.050088 8.493577 7.509703 4.573481 2.624294 3.427087 2.153471 4.724530 9.009839 7.586267 3.903310 1.084173 3.923349 3.417703 2.152901 10.314559 7.345349 8.342408 9.269127 8.648397 7.042345 4.987086 0.000000 5.227794 4.230421 2.578321 4.736151 4.994451 3.359970 2.067431 3.786358 3.282968 2.178598 4.824118 5.935487 5.198205 4.472535 1.085120 5.980456 5.680339 5.992680 6.253418 3.951696 5.264946 6.873300 5.749480 5.813724 4.622824 0.000000 7.286729 7.262831 6.842301 8.769566 6.880646 4.537354 5.253395 3.397419 3.884027 5.649560 9.754118 6.108740 2.134933 3.397509 5.977485 1.084249 2.163867 11.082898 5.712463 9.542688 9.844298 6.927883 5.388530 2.484893 4.305760 7.049502 0.000000 5.552177 4.779341 5.092996 3.352012 5.759016 7.344294 8.217467 8.620878 9.010472 6.419161 2.134518 7.116687 9.730426 10.407144 6.916686 10.995503 11.303709 1.093871 8.095314 2.503936 2.504232 7.202080 7.469180 9.661678 10.836066 6.372375 11.863627 0.000000 4.953610 4.153581 4.981226 2.657637 4.813292 7.017138 8.452271 8.369042 9.014880 6.342684 2.155262 6.041228 9.300089 10.427594 7.159388 10.637039 11.150797 1.092796 7.057369 3.075255 2.504006 5.918093 6.529255 9.048206 11.008452 6.855466 11.401419 1.774617 0.000000 5.525324 4.211058 4.486260 2.652362 4.778321 6.673905 7.657836 7.949280 8.385452 5.801050 2.156448 6.190107 9.026201 9.778036 6.370801 10.292559 10.633194 1.092840 6.929888 2.509843 3.074942 6.329307 6.738627 8.942465 10.244372 5.911850 11.143767 1.774311 1.779250 0.000000 5.445234 4.736745 5.323026 5.771707 3.357328 4.183967 6.635945 4.624708 5.899440 5.118622 7.200381 2.134270 4.243162 6.674000 6.305124 5.257099 6.400445 8.044557 1.094231 7.493854 7.507455 2.510834 2.502608 3.462073 7.676506 7.127812 5.407811 9.083081 7.976540 7.961891 0.000000 5.038263 3.911051 4.007876 4.942830 2.670290 2.924316 5.078340 3.419567 4.517202 3.673647 6.293534 2.152409 3.496070 5.428108 4.724280 4.592395 5.454981 7.216362 1.092139 6.366047 6.745133 3.075661 2.497399 3.123389 6.344448 5.513122 5.069244 8.207369 7.377290 7.031661 1.775521 0.000000 5.472527 4.228295 4.795768 4.837026 2.653297 4.387552 6.629695 5.123605 6.224028 4.918295 6.291913 2.158348 5.198866 7.193378 6.062786 6.307378 7.225170 6.904162 1.092936 6.602299 6.806671 2.516224 3.072786 4.653815 8.085449 6.677808 6.677315 7.974966 6.852944 6.647405 1.773740 1.779100 0.000000 8.425166 8.212621 7.307814 9.595131 8.084656 5.252596 4.541477 3.885392 3.400836 5.952906 10.358917 7.694824 3.400680 2.136296 5.672435 2.164533 1.084024 11.706852 7.285507 9.891969 10.528976 8.665465 7.037073 4.307915 2.486495 6.599167 2.480444 12.360377 12.231307 11.690472 7.253734 6.394752 8.146365 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8551,.6022,2.1247;-1.8953,.2795,.2095;-.9541,-.9962,-.2894;-3.2741,-.1884,-.4416;-1.5393,1.4663,-.7851;1.0588,.0738,.0797;2.3396,-2.3714,-.483;2.4226,-.0176,.1104;3.0708,-1.255,-.1759;.4094,-1.0087,-.2175;-3.9968,-1.3742,.0354;-.7893,2.6767,-.4171;3.198,1.1212,.4204;4.4821,-1.3247,-.1423;1.0385,-2.2561,-.5034;4.5721,1.0253,.445;5.2176,-.2013,.1634;-5.3144,-1.4206,-.6998;.0638,3.0606,-1.6016;-3.3811,-2.2516,-.1749;-4.1377,-1.2811,1.1147;-1.5307,3.44,-.1745;-.1853,2.4646,.4636;2.6894,2.0544,.6337;4.9592,-2.2733,-.3613;.4312,-3.1228,-.7435;5.1689,1.8987,.683;-5.8768,-2.2996,-.3717;-5.9094,-.529,-.487;-5.1566,-1.4935,-1.7788;.6147,3.9756,-1.3639;.7824,2.2707,-1.8305;-.552,3.2486,-2.4847;6.3001,-.253,.1894; 0.5971947 0.1890117 0.1650523 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= 524 RedAO= T EigKep= 2.76D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.90D-07 NBFU= 522 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= 538 538 538 538 538 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.43159612571 -1541.43159613 1 1.537034984835e+03 -7.151852311107e+03 2.312382752125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10525 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9540583174. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 137550 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.46D-14 1.00D-09 XBig12= 3.31D+02 8.85D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.46D-14 1.00D-09 XBig12= 5.46D+01 1.47D+00. 102 vectors produced by pass 2 Test12= 3.46D-14 1.00D-09 XBig12= 4.07D-01 8.77D-02. 102 vectors produced by pass 3 Test12= 3.46D-14 1.00D-09 XBig12= 1.89D-03 4.59D-03. 102 vectors produced by pass 4 Test12= 3.46D-14 1.00D-09 XBig12= 1.83D-05 4.48D-04. 89 vectors produced by pass 5 Test12= 3.46D-14 1.00D-09 XBig12= 4.52D-08 1.88D-05. 37 vectors produced by pass 6 Test12= 3.46D-14 1.00D-09 XBig12= 6.69D-11 7.13D-07. 3 vectors produced by pass 7 Test12= 3.46D-14 1.00D-09 XBig12= 9.50D-14 3.25D-08. 1 vectors produced by pass 8 Test12= 3.46D-14 1.00D-09 XBig12= 1.33D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 640 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.256 29.814 286.327 4.990 22.887 213.184 398.247 35.704 329.660 12.613 34.311 254.342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18724.900S 2024-09-24T06:13:41.000 -88.81652 -77.21669 -19.18639 -19.16617 -19.16536 -14.34300 -14.33766 -10.29529 -10.23397 -10.23207 -10.23166 -10.23107 -10.22499 -10.18883 -10.18676 -10.18613 -10.18554 -10.16235 -10.16077 -7.90455 -6.69640 -5.86906 -5.86112 -5.86102 -4.85910 -4.85813 -4.85664 -1.12125 -1.07382 -1.04784 -0.99462 -0.92941 -0.86344 -0.79697 -0.77128 -0.76445 -0.76186 -0.73719 -0.69612 -0.66794 -0.65241 -0.62523 -0.62085 -0.59995 -0.56852 -0.55613 -0.53679 -0.52983 -0.49627 -0.49132 -0.48333 -0.47882 -0.47378 -0.45344 -0.45047 -0.44108 -0.43365 -0.43021 -0.41767 -0.40329 -0.39047 -0.38764 -0.38052 -0.37743 -0.37550 -0.37245 -0.36072 -0.35728 -0.34847 -0.33984 -0.33114 -0.32851 -0.32034 -0.27603 -0.26626 -0.25940 -0.25437 -0.25048 -0.08356 -0.03586 -0.01192 -0.00123 0.00990 0.01513 0.02146 0.02410 0.02611 0.02971 0.03343 0.03558 0.04125 0.04385 0.04686 0.05088 0.05262 0.06047 0.06173 0.06583 0.06787 0.07047 0.07338 0.07614 0.07945 0.08627 0.08954 0.09301 0.09570 0.09983 0.10160 0.10718 0.11262 0.11512 0.11605 0.12375 0.12922 0.13243 0.13354 0.13822 0.14215 0.14284 0.14612 0.15001 0.15385 0.15954 0.16249 0.16698 0.17014 0.17145 0.17394 0.18143 0.18425 0.18464 0.18909 0.19290 0.19544 0.20016 0.20340 0.20591 0.21088 0.21477 0.21574 0.21729 0.21809 0.22178 0.22468 0.22836 0.23030 0.23524 0.23919 0.24233 0.24321 0.24658 0.25065 0.25925 0.26269 0.26486 0.26834 0.27229 0.27373 0.27917 0.28364 0.28917 0.28999 0.29407 0.29766 0.30047 0.30192 0.31108 0.31364 0.31927 0.32615 0.32866 0.33173 0.33594 0.34098 0.34317 0.34922 0.35233 0.35348 0.35857 0.36539 0.36875 0.37176 0.37873 0.38900 0.39629 0.40065 0.40639 0.41063 0.41623 0.43151 0.43496 0.44809 0.45815 0.46638 0.47660 0.49486 0.49913 0.50870 0.51731 0.52503 0.53070 0.53215 0.53494 0.54470 0.54826 0.54945 0.55851 0.56603 0.57926 0.58141 0.58661 0.59312 0.59804 0.60281 0.61515 0.62056 0.62299 0.63084 0.64168 0.64771 0.65315 0.65890 0.66547 0.67419 0.68207 0.68747 0.68954 0.69383 0.69991 0.70985 0.71311 0.72208 0.72705 0.73052 0.73479 0.74326 0.75077 0.75617 0.77442 0.77746 0.78813 0.79777 0.80728 0.81091 0.82061 0.82644 0.83662 0.84743 0.85072 0.85924 0.86077 0.86745 0.88338 0.88644 0.89847 0.89940 0.90823 0.91820 0.92674 0.93151 0.95471 0.95770 0.95871 0.97578 0.98012 0.98395 0.98887 0.99558 1.00650 1.00945 1.01927 1.03945 1.04830 1.05748 1.07783 1.08384 1.08792 1.09403 1.10600 1.11501 1.11746 1.12240 1.13307 1.14131 1.15966 1.17251 1.18789 1.19759 1.21754 1.22662 1.23909 1.25053 1.25695 1.26387 1.28261 1.29740 1.31023 1.32192 1.34298 1.35036 1.36011 1.37867 1.43477 1.44791 1.46217 1.47917 1.49045 1.50213 1.50817 1.51634 1.52246 1.54132 1.55263 1.55904 1.56083 1.56390 1.57206 1.57539 1.58666 1.58835 1.59975 1.60713 1.61252 1.62503 1.62989 1.63635 1.64432 1.65735 1.66417 1.67066 1.68298 1.69704 1.70684 1.71726 1.72630 1.73743 1.74061 1.74336 1.74804 1.75382 1.75964 1.77353 1.79706 1.80498 1.80862 1.82600 1.84002 1.85082 1.85565 1.86456 1.86959 1.88535 1.89408 1.89932 1.90151 1.91026 1.93354 1.93854 1.94030 1.96491 1.98303 1.98930 2.01657 2.02123 2.02888 2.03706 2.04110 2.05022 2.09073 2.10108 2.11193 2.11916 2.16017 2.17825 2.19118 2.19785 2.25542 2.26030 2.26953 2.28102 2.29564 2.30491 2.33307 2.34033 2.34246 2.34708 2.39534 2.43087 2.45211 2.46559 2.47153 2.48218 2.48816 2.49773 2.50483 2.51711 2.53189 2.56085 2.58072 2.58639 2.59371 2.61942 2.62296 2.64030 2.64943 2.65508 2.66234 2.66609 2.67595 2.68793 2.69331 2.72163 2.72958 2.73735 2.74429 2.74843 2.75863 2.76990 2.78960 2.79239 2.80349 2.81049 2.81471 2.82938 2.83235 2.84057 2.84740 2.87008 2.89063 2.89116 2.89477 2.90254 2.92147 2.93657 2.96154 2.97559 2.98820 2.99329 3.01871 3.03647 3.07142 3.07252 3.09135 3.12378 3.13660 3.14701 3.18434 3.25604 3.28659 3.29726 3.31702 3.35061 3.37126 3.38975 3.44721 3.46840 3.48399 3.50859 3.53950 3.59594 3.71095 3.80711 3.81697 3.81904 3.81915 3.82651 3.83150 3.88834 3.89220 3.92777 3.95764 3.97456 3.99888 4.01218 4.03772 4.10147 4.17032 4.18242 4.22671 4.22870 4.37865 4.59616 4.82757 4.94544 5.00529 5.03793 5.07935 5.10865 5.11836 5.20089 5.40875 5.42566 5.52009 5.70537 7.24079 7.99060 13.95373 14.00118 14.04105 17.36669 17.39754 17.49771 23.61259 23.84879 23.85919 23.86989 23.92257 23.93687 23.96979 23.98988 23.99542 24.00393 24.11151 24.18401 35.59206 35.75789 49.89577 49.90427 49.94023 163.36171 189.19064 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 S P O O O N N C C 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 -0.210571 0.062276 -0.147343 -0.023786 -0.086034 0.141966 -0.107906 -0.008135 -0.129538 0.405293 -0.219510 -0.179972 -0.146500 -0.258149 -0.290894 -0.267009 -0.194381 -0.518274 -0.470440 0.206169 0.210024 0.199950 0.191258 0.162421 0.163384 0.177354 0.169006 0.168918 0.163454 0.163213 0.169989 0.169979 0.165293 0.168495 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 P O O O N N C C C C C C C C C C C C -0.210571 0.062276 -0.147343 -0.023786 -0.086034 0.141966 -0.107906 -0.008135 -0.129538 0.405293 0.196683 0.211235 0.015922 -0.094765 -0.113540 -0.098004 -0.025886 -0.022689 0.034822 0.00000 6.50629619e-01 2.51807600e-01 -7.46746222e-01 3.74256074e+02 2.98136240e+01 2.86327130e+02 4.99037091e+00 2.28872327e+01 2.13183856e+02 -5.3810 -0.0015 -0.0012 0.0006 1.8437 8.7064 29.1324 31.0646 35.7983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5920 30.9650 35.5508 48.1690 52.5572 78.6618 88.3019 110.1575 116.2566 164.1931 184.8711 214.3492 238.0713 254.3580 267.0148 281.1056 307.1368 317.4903 339.1129 389.9919 402.6070 426.4358 440.1981 477.3973 502.4631 536.8884 551.7040 556.7346 603.6389 629.0410 686.7176 697.9977 766.6936 776.6712 785.8287 799.9415 803.8215 822.0698 823.6471 832.5773 884.0905 931.4604 935.2102 961.9102 975.3574 984.4232 1005.3674 1011.9982 1012.8066 1037.8763 1044.6476 1116.9234 1122.5164 1146.1129 1163.4452 1170.7964 1171.3108 1224.9231 1233.5196 1295.2692 1309.3894 1310.7403 1328.7688 1367.9309 1395.5678 1396.5273 1398.4472 1420.8717 1422.2956 1434.6726 1468.3502 1469.1249 1482.5996 1484.3000 1495.8698 1501.8450 1509.1957 1534.0363 1606.9098 1610.8585 1650.3197 3032.6841 3033.1615 3053.0208 3071.0867 3094.8789 3099.0754 3103.1844 3108.2518 3118.2838 3138.3602 3173.1673 3178.4687 3181.5888 3190.4995 3197.3048 3.9939 2.9497 4.5548 3.5489 3.0524 3.3386 4.0747 2.5806 5.6848 3.9227 4.3889 5.5076 2.2231 1.5696 3.6846 1.8922 3.4461 3.9299 5.8253 7.5951 5.0036 4.1048 6.9428 6.9595 4.4643 7.6990 5.3164 4.8019 10.3871 9.3665 3.8683 7.0930 4.0147 1.3793 6.5782 3.1211 3.1644 5.7875 1.3764 1.1223 1.6931 7.0434 1.4746 9.1680 2.7776 1.3544 2.3965 1.3339 5.0564 2.4451 4.0612 2.0370 2.0548 1.5486 1.4197 1.5499 1.5130 1.9662 2.6365 1.7176 1.0963 1.0997 6.7538 2.8857 1.2609 1.5507 2.1402 1.3011 1.2987 2.5574 1.0376 1.0369 1.0615 1.0583 2.5434 1.1359 1.0880 3.5286 7.6837 9.5679 5.9965 1.0352 1.0349 1.0572 1.0619 1.1070 1.1025 1.1014 1.1005 1.1085 1.1082 1.0873 1.0935 1.0895 1.0950 1.0984 0.0019 0.0017 0.0034 0.0049 0.0050 0.0122 0.0187 0.0185 0.0453 0.0623 0.0884 0.1491 0.0742 0.0598 0.1548 0.0881 0.1915 0.2334 0.3947 0.6806 0.4779 0.4398 0.7927 0.9345 0.6641 1.3075 0.9534 0.8769 2.2300 2.1837 1.0748 2.0360 1.3904 0.4902 2.3934 1.1767 1.2046 2.3044 0.5501 0.4584 0.7797 3.6005 0.7599 4.9980 1.5568 0.7733 1.4272 0.8049 3.0559 1.5518 2.6112 1.4972 1.5255 1.1985 1.1323 1.2517 1.2230 1.7381 2.3636 1.6978 1.1074 1.1131 7.0258 3.1815 1.4468 1.7818 2.4660 1.5477 1.5479 3.1014 1.3181 1.3186 1.3747 1.3737 3.3532 1.5096 1.4601 4.8924 11.6897 14.6279 9.6224 5.6097 5.6095 5.8057 5.9010 6.2472 6.2384 6.2490 6.2646 6.3509 6.4309 6.4503 6.5086 6.4977 6.5675 6.6157 0.1552 0.2583 0.5109 3.0166 3.5067 3.7813 0.9919 6.5423 0.6436 11.1772 3.3642 6.5957 2.5842 1.5540 0.1625 1.2734 2.3938 18.9231 0.9919 49.3788 42.7571 24.9031 34.5382 17.7492 0.3653 6.3279 9.7764 13.0660 37.9665 120.9393 46.1366 176.3091 35.5945 114.3131 59.2894 348.5600 1.0801 369.3500 70.8578 11.6701 0.6242 78.5361 23.1476 991.5069 148.2808 3.8624 263.1904 3.0788 135.7591 21.8732 69.3413 12.6491 17.9110 19.6258 95.6689 24.6934 10.5432 298.9138 112.0780 93.4558 1.2282 1.9317 321.6356 26.0134 4.6027 3.4581 16.2548 23.8792 17.1429 124.2746 11.4253 13.6787 2.5970 4.5361 22.5972 14.5803 7.7569 74.3072 7.2584 169.5390 2.1740 17.6413 18.9138 23.5298 25.7103 0.4037 24.4565 29.9708 28.0132 50.7402 30.6036 0.6719 7.0900 2.8002 13.1464 14.6252 0.06 -0.04 -0.01 0.01 0.01 -0.02 0.01 0.04 -0.07 -0.00 0.01 0.00 -0.03 0.05 0.01 0.02 0.02 -0.11 -0.02 -0.06 0.14 0.02 -0.01 -0.06 0.00 -0.05 0.07 0.01 0.01 -0.04 0.04 -0.02 -0.02 -0.07 0.06 0.06 0.04 -0.00 -0.13 -0.00 -0.08 0.13 -0.01 -0.02 0.08 0.04 -0.03 -0.07 0.02 -0.08 0.07 0.03 -0.04 0.00 -0.22 0.23 0.01 0.06 -0.00 -0.06 0.06 -0.06 -0.02 -0.09 -0.01 0.22 0.05 -0.00 -0.03 0.06 0.03 -0.23 -0.02 -0.11 0.23 -0.03 -0.03 0.13 0.05 -0.03 -0.12 0.06 -0.06 -0.02 0.01 -0.06 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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) 0 1-A -1541.4315961 2.984E-9 4.938E-6 0.262608 0.2816201 -1541.149976 -1541.1490318 -1541.2188499 2.7776424,-10.1893158,7.4116734,4.9494618,-10.4677395,-10.114035 C01 [X(C12H15N2O3P1S1)] -0.2830772 -0.9658683 0.1769793 -0.6385915 0.1402291 0.1248309 -0.0360374 -1.2513128 -0.2525924 -0.0377212 -0.345669 -0.6595646 3.5715752 0.2373329 -0.6106137 0.2199112 3.6393516 0.0522619 0.3897435 0.5981628 2.7401842 -3.2125445 -1.2148018 0.3428747 -1.0584932 -1.184038 -0.0545854 -0.416998 -0.3395738 -0.9353465 -1.5549087 -0.1696083 0.9126261 -0.1824834 -1.0630119 0.3370118 0.9454463 0.3333396 -1.8297398 -0.8794098 0.1070922 0.0775493 0.2442112 -1.6391663 0.7452082 -0.1214782 0.6906005 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0.000003100 0.000000171 0.000002195 0.000002666 0.000000053 -0.000000767 0.000002131 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2472,2.6766,.8766;1.7418,1.005,.0193;.6278,.4432,-1.0786;3.0202,1.003,-.9344;2.1006,-.2531,.9208;-.9417,-.156,.5058;-2.7226,-.6826,-1.6124;-2.206,-.6101,.7597;-3.1069,-.8779,-.3127;-.6228,.0122,-.7399;3.1437,1.9231,-2.072;1.7121,-.4173,2.3298;-2.6236,-.8231,2.0919;-4.4077,-1.3507,-.0263;-1.5098,-.2465,-1.8261;-3.8969,-1.2857,2.3423;-4.7932,-1.5503,1.2806;4.529,1.7435,-2.6442;1.4188,-1.881,2.5528;2.3667,1.6694,-2.7967;2.983,2.9415,-1.7107;2.5552,-.067,2.9276;.8412,.2042,2.5315;-1.9258,-.6162,2.8951;-5.0807,-1.5484,-.853;-1.1754,-.0819,-2.8452;-4.2192,-1.4496,3.3645;4.6519,2.4121,-3.5011;5.2911,1.9893,-1.9005;4.6808,.7156,-2.9826;1.1514,-2.0363,3.6025;.5834,-2.2056,1.9288;2.2933,-2.496,2.3253;-5.7904,-1.913,1.5019; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2472,2.6766,.8766;1.7418,1.005,.0193;.6278,.4432,-1.0786;3.0202,1.003,-.9344;2.1006,-.2531,.9208;-.9417,-.156,.5058;-2.7226,-.6826,-1.6124;-2.206,-.6101,.7597;-3.1069,-.8779,-.3127;-.6228,.0122,-.7399;3.1437,1.9231,-2.072;1.7121,-.4173,2.3298;-2.6236,-.8231,2.0919;-4.4077,-1.3507,-.0263;-1.5098,-.2465,-1.8261;-3.8969,-1.2857,2.3423;-4.7932,-1.5503,1.2806;4.529,1.7435,-2.6442;1.4188,-1.881,2.5528;2.3667,1.6694,-2.7967;2.983,2.9415,-1.7107;2.5552,-.067,2.9276;.8412,.2042,2.5315;-1.9258,-.6162,2.8951;-5.0807,-1.5484,-.853;-1.1754,-.0819,-2.8452;-4.2192,-1.4496,3.3645;4.6519,2.4121,-3.5011;5.2911,1.9893,-1.9005;4.6808,.7156,-2.9826;1.1514,-2.0363,3.6025;.5834,-2.2056,1.9288;2.2933,-2.496,2.3253;-5.7904,-1.913,1.5019; 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 Quinalphos CONF17 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1761.0375596254 34 34 34 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 -0.0336141814 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.942666 0.000000 3.032286 1.661964 0.000000 3.037248 1.595014 2.461319 0.000000 3.051836 1.588833 2.579173 2.421862 0.000000 3.598905 2.964039 2.309257 4.371985 3.072015 0.000000 5.765288 5.043921 3.574514 6.023354 5.464930 2.817107 0.000000 4.768716 4.329211 3.538274 5.725917 4.324457 1.367227 2.428834 0.000000 5.745137 5.212010 4.034789 6.439395 5.387964 2.424716 1.369398 1.425918 0.000000 3.634426 2.674548 1.365392 3.780335 3.200853 1.296891 2.377653 2.267809 2.673133 0.000000 3.585927 2.679901 3.083310 1.468361 3.844632 5.259091 6.435360 6.561655 7.071802 4.428562 0.000000 3.449670 2.713304 3.678774 3.792524 1.470689 3.230712 5.939512 4.225417 5.515181 3.880601 5.186774 0.000000 5.357978 5.166648 4.714564 6.659290 4.900477 2.406144 3.708320 1.412237 2.453252 3.566554 7.625053 4.361155 0.000000 7.000851 6.585402 5.448048 7.844655 6.667856 3.704578 2.408680 2.452276 1.413384 4.085634 8.480911 6.623779 2.819252 0.000000 4.842563 3.942685 2.367210 4.783068 4.536638 2.401851 1.306361 2.702464 2.289031 1.426025 5.140320 5.261276 4.113821 3.585526 0.000000 6.656532 6.514474 5.929963 7.988854 6.249580 3.658178 4.169284 2.412477 2.799891 4.680247 8.907997 5.675848 1.377664 2.423977 4.914634 0.000000 7.383446 7.129219 6.239085 8.513197 7.023996 4.168724 3.661932 2.801504 2.415381 4.890395 9.289654 6.686030 2.427749 1.377106 4.704406 1.414428 0.000000 4.902747 3.925295 4.400138 2.397484 4.753179 6.592314 7.715924 7.904833 8.403211 5.758821 1.509540 6.110960 8.954175 9.812814 6.410661 10.248731 10.637430 0.000000 4.859130 3.853840 4.383523 4.800282 2.403804 3.569011 5.994754 4.239141 5.449720 4.312142 6.231835 1.509362 4.203910 6.393895 5.515744 5.353112 6.349566 7.058256 0.000000 3.970043 2.960038 2.734828 2.083079 4.193669 5.018388 5.730212 6.225298 6.528357 3.989192 1.092327 5.573442 7.417162 7.917618 4.431757 8.624092 8.846152 2.168873 6.490078 0.000000 3.126861 2.878080 3.491107 2.088511 4.231890 5.469001 6.759932 6.755902 7.323125 4.745983 1.092432 5.405711 7.750184 8.711000 5.510156 9.034829 9.465278 2.167187 6.624234 1.782533 0.000000 3.666692 3.204487 4.474930 4.034339 2.065968 4.254529 6.988996 5.259693 6.573911 4.853499 5.413176 1.091326 5.300049 7.671766 6.257327 6.592260 7.675404 6.182044 2.173164 5.984770 5.544995 0.000000 3.002682 2.786271 3.624280 4.171186 2.095120 2.722382 5.537024 3.617680 4.984682 3.589144 5.426621 1.088836 3.640497 6.042397 4.971774 4.970388 6.032291 6.538855 2.163878 5.732655 5.484133 1.780030 0.000000 4.998460 4.934521 4.840807 6.461426 4.499046 2.624663 4.577919 2.153710 3.428312 3.912314 7.537887 3.686909 1.083950 3.903108 4.753879 2.153862 3.420694 8.826981 3.592091 7.486396 7.613549 4.514653 2.908815 0.000000 7.802820 7.336673 6.050088 8.493577 7.509703 4.573481 2.624294 3.427087 2.153471 4.724530 9.009839 7.586267 3.903310 1.084173 3.923349 3.417703 2.152901 10.314559 7.345349 8.342408 9.269127 8.648397 7.042345 4.987086 0.000000 5.227794 4.230421 2.578321 4.736151 4.994451 3.359970 2.067431 3.786358 3.282968 2.178598 4.824118 5.935487 5.198205 4.472535 1.085120 5.980456 5.680339 5.992680 6.253418 3.951696 5.264946 6.873300 5.749480 5.813724 4.622824 0.000000 7.286729 7.262831 6.842301 8.769566 6.880646 4.537354 5.253395 3.397419 3.884027 5.649560 9.754118 6.108740 2.134933 3.397509 5.977485 1.084249 2.163867 11.082898 5.712463 9.542688 9.844298 6.927883 5.388530 2.484893 4.305760 7.049502 0.000000 5.552177 4.779341 5.092996 3.352012 5.759016 7.344294 8.217467 8.620878 9.010472 6.419161 2.134518 7.116687 9.730426 10.407144 6.916686 10.995503 11.303709 1.093871 8.095314 2.503936 2.504232 7.202080 7.469180 9.661678 10.836066 6.372375 11.863627 0.000000 4.953610 4.153581 4.981226 2.657637 4.813292 7.017138 8.452271 8.369042 9.014880 6.342684 2.155262 6.041228 9.300089 10.427594 7.159388 10.637039 11.150797 1.092796 7.057369 3.075255 2.504006 5.918093 6.529255 9.048206 11.008452 6.855466 11.401419 1.774617 0.000000 5.525324 4.211058 4.486260 2.652362 4.778321 6.673905 7.657836 7.949280 8.385452 5.801050 2.156448 6.190107 9.026201 9.778036 6.370801 10.292559 10.633194 1.092840 6.929888 2.509843 3.074942 6.329307 6.738627 8.942465 10.244372 5.911850 11.143767 1.774311 1.779250 0.000000 5.445234 4.736745 5.323026 5.771707 3.357328 4.183967 6.635945 4.624708 5.899440 5.118622 7.200381 2.134270 4.243162 6.674000 6.305124 5.257099 6.400445 8.044557 1.094231 7.493854 7.507455 2.510834 2.502608 3.462073 7.676506 7.127812 5.407811 9.083081 7.976540 7.961891 0.000000 5.038263 3.911051 4.007876 4.942830 2.670290 2.924316 5.078340 3.419567 4.517202 3.673647 6.293534 2.152409 3.496070 5.428108 4.724280 4.592395 5.454981 7.216362 1.092139 6.366047 6.745133 3.075661 2.497399 3.123389 6.344448 5.513122 5.069244 8.207369 7.377290 7.031661 1.775521 0.000000 5.472527 4.228295 4.795768 4.837026 2.653297 4.387552 6.629695 5.123605 6.224028 4.918295 6.291913 2.158348 5.198866 7.193378 6.062786 6.307378 7.225170 6.904162 1.092936 6.602299 6.806671 2.516224 3.072786 4.653815 8.085449 6.677808 6.677315 7.974966 6.852944 6.647405 1.773740 1.779100 0.000000 8.425166 8.212621 7.307814 9.595131 8.084656 5.252596 4.541477 3.885392 3.400836 5.952906 10.358917 7.694824 3.400680 2.136296 5.672435 2.164533 1.084024 11.706852 7.285507 9.891969 10.528976 8.665465 7.037073 4.307915 2.486495 6.599167 2.480444 12.360377 12.231307 11.690472 7.253734 6.394752 8.146365 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8551,.6022,2.1247;-1.8953,.2795,.2095;-.9541,-.9962,-.2894;-3.2741,-.1884,-.4416;-1.5393,1.4663,-.7851;1.0588,.0738,.0797;2.3396,-2.3714,-.483;2.4226,-.0176,.1104;3.0708,-1.255,-.1759;.4094,-1.0087,-.2175;-3.9968,-1.3742,.0354;-.7893,2.6767,-.4171;3.198,1.1212,.4204;4.4821,-1.3247,-.1423;1.0385,-2.2561,-.5034;4.5721,1.0253,.445;5.2176,-.2013,.1634;-5.3144,-1.4206,-.6998;.0638,3.0606,-1.6016;-3.3811,-2.2516,-.1749;-4.1377,-1.2811,1.1147;-1.5307,3.44,-.1745;-.1853,2.4646,.4636;2.6894,2.0544,.6337;4.9592,-2.2733,-.3613;.4312,-3.1228,-.7435;5.1689,1.8987,.683;-5.8768,-2.2996,-.3717;-5.9094,-.529,-.487;-5.1566,-1.4935,-1.7788;.6147,3.9756,-1.3639;.7824,2.2707,-1.8305;-.552,3.2486,-2.4847;6.3001,-.253,.1894; 0.5971947 0.1890117 0.1650523 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= 524 RedAO= T EigKep= 2.76D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.90D-07 NBFU= 522 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= 538 538 538 538 538 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.43159612580 -1541.43159613 1 1.537034985109e+03 -7.151852311867e+03 2.312382752610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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. PT223.300S 2024-09-24T06:14:10.000 -88.81652 -77.21669 -19.18639 -19.16617 -19.16536 -14.34300 -14.33766 -10.29529 -10.23397 -10.23207 -10.23166 -10.23107 -10.22499 -10.18883 -10.18676 -10.18613 -10.18554 -10.16235 -10.16077 -7.90455 -6.69640 -5.86906 -5.86112 -5.86102 -4.85910 -4.85813 -4.85664 -1.12125 -1.07382 -1.04784 -0.99462 -0.92941 -0.86344 -0.79697 -0.77128 -0.76445 -0.76186 -0.73719 -0.69612 -0.66794 -0.65241 -0.62523 -0.62085 -0.59995 -0.56852 -0.55613 -0.53679 -0.52983 -0.49627 -0.49132 -0.48333 -0.47882 -0.47378 -0.45344 -0.45047 -0.44108 -0.43365 -0.43021 -0.41767 -0.40329 -0.39047 -0.38764 -0.38052 -0.37743 -0.37550 -0.37245 -0.36072 -0.35728 -0.34847 -0.33984 -0.33114 -0.32851 -0.32034 -0.27603 -0.26626 -0.25940 -0.25437 -0.25048 -0.08356 -0.03586 -0.01192 -0.00123 0.00990 0.01513 0.02146 0.02410 0.02611 0.02971 0.03343 0.03558 0.04125 0.04385 0.04686 0.05088 0.05262 0.06047 0.06173 0.06583 0.06787 0.07047 0.07338 0.07614 0.07945 0.08627 0.08954 0.09301 0.09570 0.09983 0.10160 0.10718 0.11262 0.11512 0.11605 0.12375 0.12922 0.13243 0.13354 0.13822 0.14215 0.14284 0.14612 0.15001 0.15385 0.15954 0.16249 0.16698 0.17014 0.17145 0.17394 0.18143 0.18425 0.18464 0.18909 0.19290 0.19544 0.20016 0.20340 0.20591 0.21088 0.21477 0.21574 0.21729 0.21809 0.22178 0.22468 0.22836 0.23030 0.23524 0.23919 0.24233 0.24321 0.24658 0.25065 0.25925 0.26269 0.26486 0.26834 0.27229 0.27373 0.27917 0.28364 0.28917 0.28999 0.29407 0.29766 0.30047 0.30192 0.31108 0.31364 0.31927 0.32615 0.32866 0.33173 0.33594 0.34098 0.34317 0.34922 0.35233 0.35348 0.35857 0.36539 0.36875 0.37176 0.37873 0.38900 0.39629 0.40065 0.40639 0.41063 0.41623 0.43151 0.43496 0.44809 0.45815 0.46638 0.47660 0.49486 0.49913 0.50870 0.51731 0.52503 0.53070 0.53215 0.53494 0.54470 0.54826 0.54945 0.55851 0.56603 0.57926 0.58141 0.58661 0.59312 0.59804 0.60281 0.61515 0.62056 0.62299 0.63084 0.64168 0.64771 0.65315 0.65890 0.66547 0.67419 0.68207 0.68747 0.68954 0.69383 0.69991 0.70985 0.71311 0.72208 0.72705 0.73052 0.73479 0.74326 0.75077 0.75617 0.77442 0.77746 0.78813 0.79777 0.80728 0.81091 0.82061 0.82644 0.83662 0.84743 0.85072 0.85924 0.86077 0.86745 0.88338 0.88644 0.89847 0.89940 0.90823 0.91820 0.92674 0.93151 0.95471 0.95770 0.95871 0.97578 0.98012 0.98395 0.98887 0.99558 1.00650 1.00945 1.01927 1.03945 1.04830 1.05748 1.07783 1.08384 1.08792 1.09403 1.10600 1.11501 1.11746 1.12240 1.13307 1.14131 1.15966 1.17251 1.18789 1.19759 1.21754 1.22662 1.23909 1.25053 1.25695 1.26387 1.28261 1.29740 1.31023 1.32192 1.34298 1.35036 1.36011 1.37867 1.43477 1.44791 1.46217 1.47917 1.49045 1.50213 1.50817 1.51634 1.52246 1.54132 1.55263 1.55904 1.56083 1.56390 1.57206 1.57539 1.58666 1.58835 1.59975 1.60713 1.61252 1.62503 1.62989 1.63635 1.64432 1.65735 1.66417 1.67066 1.68298 1.69704 1.70684 1.71726 1.72630 1.73743 1.74061 1.74336 1.74804 1.75382 1.75964 1.77353 1.79706 1.80498 1.80862 1.82600 1.84002 1.85082 1.85565 1.86456 1.86959 1.88535 1.89408 1.89932 1.90151 1.91026 1.93354 1.93854 1.94030 1.96491 1.98303 1.98930 2.01657 2.02123 2.02888 2.03706 2.04110 2.05022 2.09073 2.10108 2.11193 2.11916 2.16017 2.17825 2.19118 2.19785 2.25542 2.26030 2.26953 2.28102 2.29564 2.30491 2.33307 2.34033 2.34246 2.34708 2.39534 2.43087 2.45211 2.46559 2.47153 2.48218 2.48816 2.49773 2.50483 2.51711 2.53189 2.56085 2.58072 2.58639 2.59371 2.61942 2.62296 2.64030 2.64943 2.65508 2.66234 2.66609 2.67595 2.68793 2.69331 2.72163 2.72958 2.73735 2.74429 2.74843 2.75863 2.76990 2.78960 2.79239 2.80349 2.81049 2.81471 2.82938 2.83235 2.84057 2.84740 2.87008 2.89063 2.89116 2.89477 2.90254 2.92147 2.93657 2.96154 2.97559 2.98820 2.99329 3.01871 3.03647 3.07142 3.07252 3.09135 3.12378 3.13660 3.14701 3.18434 3.25604 3.28659 3.29726 3.31702 3.35061 3.37126 3.38975 3.44721 3.46840 3.48399 3.50859 3.53950 3.59594 3.71095 3.80711 3.81697 3.81904 3.81915 3.82651 3.83150 3.88834 3.89220 3.92777 3.95764 3.97456 3.99888 4.01218 4.03772 4.10147 4.17032 4.18242 4.22671 4.22870 4.37865 4.59616 4.82757 4.94544 5.00529 5.03793 5.07935 5.10865 5.11836 5.20089 5.40875 5.42566 5.52009 5.70537 7.24079 7.99060 13.95373 14.00118 14.04105 17.36669 17.39754 17.49771 23.61259 23.84879 23.85919 23.86989 23.92257 23.93687 23.96979 23.98989 23.99542 24.00393 24.11151 24.18401 35.59206 35.75789 49.89577 49.90427 49.94023 163.36171 189.19064 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 S P O O O N N C C 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 -0.210571 0.062276 -0.147343 -0.023786 -0.086035 0.141965 -0.107906 -0.008136 -0.129538 0.405293 -0.219510 -0.179972 -0.146500 -0.258149 -0.290894 -0.267009 -0.194381 -0.518274 -0.470440 0.206169 0.210024 0.199950 0.191258 0.162421 0.163384 0.177354 0.169006 0.168918 0.163454 0.163213 0.169989 0.169979 0.165293 0.168495 -0.00000 1.6537 0.6400 -1.8980 2.5975 -104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911 14.6717 3.8858 -18.5576 16.3809 4.5630 -1.2911 19.1398 40.7727 -23.8144 -31.8405 -20.6045 4.5767 -6.9985 -1.5127 -7.3364 4.9909 -5608.7447 -1734.8100 -782.0847 232.9544 66.9965 104.3977 -19.7934 37.2188 -12.7573 -1336.0724 -1332.2802 -441.8507 16.8310 33.2283 20.8730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-24T00:00:00.000 0 Wavefunction QuinalphosCONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4315961 RMSD=2.589e-09 Dipole=-0.2830766,-0.9658679,0.1769783 Quadrupole=2.7776383,-10.1893173,7.411679,4.9494621,-10.4677441,-10.1140376 PG=C01 [X(C12H15N2O3P1S1)] 0 1.2471647934 2.6766204874 0.8766199673 0 1.7417905036 1.005000988 0.0193077677 0 0.6277628558 0.4432126053 -1.0786272465 0 3.0202487899 1.0029543344 -0.9344266064 0 2.1006408409 -0.2531108017 0.9208465671 0 -0.9416628061 -0.1559876042 0.5058375498 0 -2.7225767174 -0.6825808069 -1.612448795 0 -2.2060453679 -0.6100692069 0.7597177995 0 -3.1068778256 -0.8778834889 -0.3126713658 0 -0.6227563038 0.0121872191 -0.7399323391 0 3.1436697355 1.9231470177 -2.0720101768 0 1.7121162706 -0.4173179928 2.329751067 0 -2.6235964422 -0.8231324568 2.0918842522 0 -4.4076998193 -1.3506729591 -0.0263367966 0 -1.509811842 -0.2465353138 -1.8260921729 0 -3.8968989487 -1.2856708718 2.342317677 0 -4.7931624156 -1.5502627279 1.2805689095 0 4.5289783401 1.7435235245 -2.6441695463 0 1.4188387819 -1.8810115911 2.5528258762 0 2.366745999 1.6693729659 -2.7966934091 0 2.9829597534 2.9414895569 -1.7106800333 0 2.5552409197 -0.0669536889 2.9275624798 0 0.8411598642 0.2042217384 2.531462615 0 -1.9257551553 -0.6162373856 2.8951022646 0 -5.0806649692 -1.5484026391 -0.8530485326 0 -1.1753787105 -0.0818851639 -2.8451752747 0 -4.2191871928 -1.4496238934 3.364494388 0 4.6518581283 2.4121444275 -3.5011408517 0 5.2910800134 1.9893469429 -1.9005466423 0 4.6808305999 0.715552713 -2.9825707534 0 1.1514416438 -2.0362533922 3.602464293 0 0.5833683594 -2.2056270195 1.9288213866 0 2.2932502242 -2.4959541491 2.3253180346 0 -5.7904069895 -1.9130392824 1.5019380852 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2472,2.6766,.8766;1.7418,1.005,.0193;.6278,.4432,-1.0786;3.0202,1.003,-.9344;2.1006,-.2531,.9208;-.9417,-.156,.5058;-2.7226,-.6826,-1.6124;-2.206,-.6101,.7597;-3.1069,-.8779,-.3127;-.6228,.0122,-.7399;3.1437,1.9231,-2.072;1.7121,-.4173,2.3298;-2.6236,-.8231,2.0919;-4.4077,-1.3507,-.0263;-1.5098,-.2465,-1.8261;-3.8969,-1.2857,2.3423;-4.7932,-1.5503,1.2806;4.529,1.7435,-2.6442;1.4188,-1.881,2.5528;2.3667,1.6694,-2.7967;2.983,2.9415,-1.7107;2.5552,-.067,2.9276;.8412,.2042,2.5315;-1.9258,-.6162,2.8951;-5.0807,-1.5484,-.853;-1.1754,-.0819,-2.8452;-4.2192,-1.4496,3.3645;4.6519,2.4121,-3.5011;5.2911,1.9893,-1.9005;4.6808,.7156,-2.9826;1.1514,-2.0363,3.6025;.5834,-2.2056,1.9288;2.2933,-2.496,2.3253;-5.7904,-1.913,1.5019; 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 Quinalphos CONF17 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1761.0375596254 34 34 34 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 -0.0336141814 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.942666 0.000000 3.032286 1.661964 0.000000 3.037248 1.595014 2.461319 0.000000 3.051836 1.588833 2.579173 2.421862 0.000000 3.598905 2.964039 2.309257 4.371985 3.072015 0.000000 5.765288 5.043921 3.574514 6.023354 5.464930 2.817107 0.000000 4.768716 4.329211 3.538274 5.725917 4.324457 1.367227 2.428834 0.000000 5.745137 5.212010 4.034789 6.439395 5.387964 2.424716 1.369398 1.425918 0.000000 3.634426 2.674548 1.365392 3.780335 3.200853 1.296891 2.377653 2.267809 2.673133 0.000000 3.585927 2.679901 3.083310 1.468361 3.844632 5.259091 6.435360 6.561655 7.071802 4.428562 0.000000 3.449670 2.713304 3.678774 3.792524 1.470689 3.230712 5.939512 4.225417 5.515181 3.880601 5.186774 0.000000 5.357978 5.166648 4.714564 6.659290 4.900477 2.406144 3.708320 1.412237 2.453252 3.566554 7.625053 4.361155 0.000000 7.000851 6.585402 5.448048 7.844655 6.667856 3.704578 2.408680 2.452276 1.413384 4.085634 8.480911 6.623779 2.819252 0.000000 4.842563 3.942685 2.367210 4.783068 4.536638 2.401851 1.306361 2.702464 2.289031 1.426025 5.140320 5.261276 4.113821 3.585526 0.000000 6.656532 6.514474 5.929963 7.988854 6.249580 3.658178 4.169284 2.412477 2.799891 4.680247 8.907997 5.675848 1.377664 2.423977 4.914634 0.000000 7.383446 7.129219 6.239085 8.513197 7.023996 4.168724 3.661932 2.801504 2.415381 4.890395 9.289654 6.686030 2.427749 1.377106 4.704406 1.414428 0.000000 4.902747 3.925295 4.400138 2.397484 4.753179 6.592314 7.715924 7.904833 8.403211 5.758821 1.509540 6.110960 8.954175 9.812814 6.410661 10.248731 10.637430 0.000000 4.859130 3.853840 4.383523 4.800282 2.403804 3.569011 5.994754 4.239141 5.449720 4.312142 6.231835 1.509362 4.203910 6.393895 5.515744 5.353112 6.349566 7.058256 0.000000 3.970043 2.960038 2.734828 2.083079 4.193669 5.018388 5.730212 6.225298 6.528357 3.989192 1.092327 5.573442 7.417162 7.917618 4.431757 8.624092 8.846152 2.168873 6.490078 0.000000 3.126861 2.878080 3.491107 2.088511 4.231890 5.469001 6.759932 6.755902 7.323125 4.745983 1.092432 5.405711 7.750184 8.711000 5.510156 9.034829 9.465278 2.167187 6.624234 1.782533 0.000000 3.666692 3.204487 4.474930 4.034339 2.065968 4.254529 6.988996 5.259693 6.573911 4.853499 5.413176 1.091326 5.300049 7.671766 6.257327 6.592260 7.675404 6.182044 2.173164 5.984770 5.544995 0.000000 3.002682 2.786271 3.624280 4.171186 2.095120 2.722382 5.537024 3.617680 4.984682 3.589144 5.426621 1.088836 3.640497 6.042397 4.971774 4.970388 6.032291 6.538855 2.163878 5.732655 5.484133 1.780030 0.000000 4.998460 4.934521 4.840807 6.461426 4.499046 2.624663 4.577919 2.153710 3.428312 3.912314 7.537887 3.686909 1.083950 3.903108 4.753879 2.153862 3.420694 8.826981 3.592091 7.486396 7.613549 4.514653 2.908815 0.000000 7.802820 7.336673 6.050088 8.493577 7.509703 4.573481 2.624294 3.427087 2.153471 4.724530 9.009839 7.586267 3.903310 1.084173 3.923349 3.417703 2.152901 10.314559 7.345349 8.342408 9.269127 8.648397 7.042345 4.987086 0.000000 5.227794 4.230421 2.578321 4.736151 4.994451 3.359970 2.067431 3.786358 3.282968 2.178598 4.824118 5.935487 5.198205 4.472535 1.085120 5.980456 5.680339 5.992680 6.253418 3.951696 5.264946 6.873300 5.749480 5.813724 4.622824 0.000000 7.286729 7.262831 6.842301 8.769566 6.880646 4.537354 5.253395 3.397419 3.884027 5.649560 9.754118 6.108740 2.134933 3.397509 5.977485 1.084249 2.163867 11.082898 5.712463 9.542688 9.844298 6.927883 5.388530 2.484893 4.305760 7.049502 0.000000 5.552177 4.779341 5.092996 3.352012 5.759016 7.344294 8.217467 8.620878 9.010472 6.419161 2.134518 7.116687 9.730426 10.407144 6.916686 10.995503 11.303709 1.093871 8.095314 2.503936 2.504232 7.202080 7.469180 9.661678 10.836066 6.372375 11.863627 0.000000 4.953610 4.153581 4.981226 2.657637 4.813292 7.017138 8.452271 8.369042 9.014880 6.342684 2.155262 6.041228 9.300089 10.427594 7.159388 10.637039 11.150797 1.092796 7.057369 3.075255 2.504006 5.918093 6.529255 9.048206 11.008452 6.855466 11.401419 1.774617 0.000000 5.525324 4.211058 4.486260 2.652362 4.778321 6.673905 7.657836 7.949280 8.385452 5.801050 2.156448 6.190107 9.026201 9.778036 6.370801 10.292559 10.633194 1.092840 6.929888 2.509843 3.074942 6.329307 6.738627 8.942465 10.244372 5.911850 11.143767 1.774311 1.779250 0.000000 5.445234 4.736745 5.323026 5.771707 3.357328 4.183967 6.635945 4.624708 5.899440 5.118622 7.200381 2.134270 4.243162 6.674000 6.305124 5.257099 6.400445 8.044557 1.094231 7.493854 7.507455 2.510834 2.502608 3.462073 7.676506 7.127812 5.407811 9.083081 7.976540 7.961891 0.000000 5.038263 3.911051 4.007876 4.942830 2.670290 2.924316 5.078340 3.419567 4.517202 3.673647 6.293534 2.152409 3.496070 5.428108 4.724280 4.592395 5.454981 7.216362 1.092139 6.366047 6.745133 3.075661 2.497399 3.123389 6.344448 5.513122 5.069244 8.207369 7.377290 7.031661 1.775521 0.000000 5.472527 4.228295 4.795768 4.837026 2.653297 4.387552 6.629695 5.123605 6.224028 4.918295 6.291913 2.158348 5.198866 7.193378 6.062786 6.307378 7.225170 6.904162 1.092936 6.602299 6.806671 2.516224 3.072786 4.653815 8.085449 6.677808 6.677315 7.974966 6.852944 6.647405 1.773740 1.779100 0.000000 8.425166 8.212621 7.307814 9.595131 8.084656 5.252596 4.541477 3.885392 3.400836 5.952906 10.358917 7.694824 3.400680 2.136296 5.672435 2.164533 1.084024 11.706852 7.285507 9.891969 10.528976 8.665465 7.037073 4.307915 2.486495 6.599167 2.480444 12.360377 12.231307 11.690472 7.253734 6.394752 8.146365 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8551,.6022,2.1247;-1.8953,.2795,.2095;-.9541,-.9962,-.2894;-3.2741,-.1884,-.4416;-1.5393,1.4663,-.7851;1.0588,.0738,.0797;2.3396,-2.3714,-.483;2.4226,-.0176,.1104;3.0708,-1.255,-.1759;.4094,-1.0087,-.2175;-3.9968,-1.3742,.0354;-.7893,2.6767,-.4171;3.198,1.1212,.4204;4.4821,-1.3247,-.1423;1.0385,-2.2561,-.5034;4.5721,1.0253,.445;5.2176,-.2013,.1634;-5.3144,-1.4206,-.6998;.0638,3.0606,-1.6016;-3.3811,-2.2516,-.1749;-4.1377,-1.2811,1.1147;-1.5307,3.44,-.1745;-.1853,2.4646,.4636;2.6894,2.0544,.6337;4.9592,-2.2733,-.3613;.4312,-3.1228,-.7435;5.1689,1.8987,.683;-5.8768,-2.2996,-.3717;-5.9094,-.529,-.487;-5.1566,-1.4935,-1.7788;.6147,3.9756,-1.3639;.7824,2.2707,-1.8305;-.552,3.2486,-2.4847;6.3001,-.253,.1894; 0.5971947 0.1890117 0.1650523 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= 524 RedAO= T EigKep= 2.76D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 9.90D-07 NBFU= 522 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= 538 538 538 538 538 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.43159612580 -1541.43159613 1 1.537034985109e+03 -7.151852311867e+03 2.312382752610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8287 323.83 0.0170 0.000 74 79 -0.43691 75 79 -0.10624 76 79 -0.14735 77 79 0.48500 78 79 0.19236 -1541.29089453 2 Singlet-A 3.9419 314.53 0.0642 0.000 77 79 -0.18500 78 79 0.66351 3 Singlet-A 4.1322 300.04 0.0815 0.000 74 79 0.26671 76 79 0.50829 77 79 0.38128 4 Singlet-A 4.2068 294.73 0.0044 0.000 74 79 -0.41543 75 79 -0.19707 76 79 0.45430 77 79 -0.27674 5 Singlet-A 4.3741 283.45 0.0976 0.000 74 79 -0.22389 75 79 0.61864 76 80 0.14228 77 80 0.10862 78 80 -0.15465 6 Singlet-A 5.1516 240.67 0.0041 0.000 74 80 -0.40626 75 80 -0.12183 76 80 -0.15579 77 80 0.49299 78 80 0.20578 7 Singlet-A 5.3203 233.04 0.4392 0.000 74 80 0.14108 75 79 0.15549 77 80 -0.13553 78 80 0.61709 8 Singlet-A 5.4565 227.22 0.2512 0.000 71 79 0.17568 74 80 0.22808 75 79 -0.14440 75 81 -0.15124 76 80 0.42602 77 80 0.33879 78 81 -0.22591 9 Singlet-A 5.5012 225.38 0.0335 0.000 70 79 -0.10743 71 79 0.52245 72 79 0.11551 74 80 0.18652 76 80 -0.33817 77 80 0.14431 78 81 0.10047 10 Singlet-A 5.5562 223.15 0.0076 0.000 71 79 -0.37755 74 80 0.43589 75 80 0.13439 76 80 -0.25679 77 80 0.24598 PT8962.400S 2024-09-24T06:33:36.000 -88.81652 -77.21669 -19.18639 -19.16617 -19.16536 -14.34300 -14.33766 -10.29529 -10.23397 -10.23207 -10.23166 -10.23107 -10.22499 -10.18883 -10.18676 -10.18613 -10.18554 -10.16235 -10.16077 -7.90455 -6.69640 -5.86906 -5.86112 -5.86102 -4.85910 -4.85813 -4.85664 -1.12125 -1.07382 -1.04784 -0.99462 -0.92941 -0.86344 -0.79697 -0.77128 -0.76445 -0.76186 -0.73719 -0.69612 -0.66794 -0.65241 -0.62523 -0.62085 -0.59995 -0.56852 -0.55613 -0.53679 -0.52983 -0.49627 -0.49132 -0.48333 -0.47882 -0.47378 -0.45344 -0.45047 -0.44108 -0.43365 -0.43021 -0.41767 -0.40329 -0.39047 -0.38764 -0.38052 -0.37743 -0.37550 -0.37245 -0.36072 -0.35728 -0.34847 -0.33984 -0.33114 -0.32851 -0.32034 -0.27603 -0.26626 -0.25940 -0.25437 -0.25048 -0.08356 -0.03586 -0.01192 -0.00123 0.00990 0.01513 0.02146 0.02410 0.02611 0.02971 0.03343 0.03558 0.04125 0.04385 0.04686 0.05088 0.05262 0.06047 0.06173 0.06583 0.06787 0.07047 0.07338 0.07614 0.07945 0.08627 0.08954 0.09301 0.09570 0.09983 0.10160 0.10718 0.11262 0.11512 0.11605 0.12375 0.12922 0.13243 0.13354 0.13822 0.14215 0.14284 0.14612 0.15001 0.15385 0.15954 0.16249 0.16698 0.17014 0.17145 0.17394 0.18143 0.18425 0.18464 0.18909 0.19290 0.19544 0.20016 0.20340 0.20591 0.21088 0.21477 0.21574 0.21729 0.21809 0.22178 0.22468 0.22836 0.23030 0.23524 0.23919 0.24233 0.24321 0.24658 0.25065 0.25925 0.26269 0.26486 0.26834 0.27229 0.27373 0.27917 0.28364 0.28917 0.28999 0.29407 0.29766 0.30047 0.30192 0.31108 0.31364 0.31927 0.32615 0.32866 0.33173 0.33594 0.34098 0.34317 0.34922 0.35233 0.35348 0.35857 0.36539 0.36875 0.37176 0.37873 0.38900 0.39629 0.40065 0.40639 0.41063 0.41623 0.43151 0.43496 0.44809 0.45815 0.46638 0.47660 0.49486 0.49913 0.50870 0.51731 0.52503 0.53070 0.53215 0.53494 0.54470 0.54826 0.54945 0.55851 0.56603 0.57926 0.58141 0.58661 0.59312 0.59804 0.60281 0.61515 0.62056 0.62299 0.63084 0.64168 0.64771 0.65315 0.65890 0.66547 0.67419 0.68207 0.68747 0.68954 0.69383 0.69991 0.70985 0.71311 0.72208 0.72705 0.73052 0.73479 0.74326 0.75077 0.75617 0.77442 0.77746 0.78813 0.79777 0.80728 0.81091 0.82061 0.82644 0.83662 0.84743 0.85072 0.85924 0.86077 0.86745 0.88338 0.88644 0.89847 0.89940 0.90823 0.91820 0.92674 0.93151 0.95471 0.95770 0.95871 0.97578 0.98012 0.98395 0.98887 0.99558 1.00650 1.00945 1.01927 1.03945 1.04830 1.05748 1.07783 1.08384 1.08792 1.09403 1.10600 1.11501 1.11746 1.12240 1.13307 1.14131 1.15966 1.17251 1.18789 1.19759 1.21754 1.22662 1.23909 1.25053 1.25695 1.26387 1.28261 1.29740 1.31023 1.32192 1.34298 1.35036 1.36011 1.37867 1.43477 1.44791 1.46217 1.47917 1.49045 1.50213 1.50817 1.51634 1.52246 1.54132 1.55263 1.55904 1.56083 1.56390 1.57206 1.57539 1.58666 1.58835 1.59975 1.60713 1.61252 1.62503 1.62989 1.63635 1.64432 1.65735 1.66417 1.67066 1.68298 1.69704 1.70684 1.71726 1.72630 1.73743 1.74061 1.74336 1.74804 1.75382 1.75964 1.77353 1.79706 1.80498 1.80862 1.82600 1.84002 1.85082 1.85565 1.86456 1.86959 1.88535 1.89408 1.89932 1.90151 1.91026 1.93354 1.93854 1.94030 1.96491 1.98303 1.98930 2.01657 2.02123 2.02888 2.03706 2.04110 2.05022 2.09073 2.10108 2.11193 2.11916 2.16017 2.17825 2.19118 2.19785 2.25542 2.26030 2.26953 2.28102 2.29564 2.30491 2.33307 2.34033 2.34246 2.34708 2.39534 2.43087 2.45211 2.46559 2.47153 2.48218 2.48816 2.49773 2.50483 2.51711 2.53189 2.56085 2.58072 2.58639 2.59371 2.61942 2.62296 2.64030 2.64943 2.65508 2.66234 2.66609 2.67595 2.68793 2.69331 2.72163 2.72958 2.73735 2.74429 2.74843 2.75863 2.76990 2.78960 2.79239 2.80349 2.81049 2.81471 2.82938 2.83235 2.84057 2.84740 2.87008 2.89063 2.89116 2.89477 2.90254 2.92147 2.93657 2.96154 2.97559 2.98820 2.99329 3.01871 3.03647 3.07142 3.07252 3.09135 3.12378 3.13660 3.14701 3.18434 3.25604 3.28659 3.29726 3.31702 3.35061 3.37126 3.38975 3.44721 3.46840 3.48399 3.50859 3.53950 3.59594 3.71095 3.80711 3.81697 3.81904 3.81915 3.82651 3.83150 3.88834 3.89220 3.92777 3.95764 3.97456 3.99888 4.01218 4.03772 4.10147 4.17032 4.18242 4.22671 4.22870 4.37865 4.59616 4.82757 4.94544 5.00529 5.03793 5.07935 5.10865 5.11836 5.20089 5.40875 5.42566 5.52009 5.70537 7.24079 7.99060 13.95373 14.00118 14.04105 17.36669 17.39754 17.49771 23.61259 23.84879 23.85919 23.86989 23.92257 23.93687 23.96979 23.98989 23.99542 24.00393 24.11151 24.18401 35.59206 35.75789 49.89577 49.90427 49.94023 163.36171 189.19064 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 S P O O O N N C C 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 -0.210571 0.062276 -0.147343 -0.023786 -0.086035 0.141965 -0.107906 -0.008136 -0.129538 0.405293 -0.219510 -0.179972 -0.146500 -0.258149 -0.290894 -0.267009 -0.194381 -0.518274 -0.470440 0.206169 0.210024 0.199950 0.191258 0.162421 0.163384 0.177354 0.169006 0.168918 0.163454 0.163213 0.169989 0.169979 0.165293 0.168495 -0.00000 1.6537 0.6400 -1.8980 2.5975 -104.2044 -114.9903 -137.4337 16.3809 4.5630 -1.2911 14.6717 3.8858 -18.5576 16.3809 4.5630 -1.2911 19.1398 40.7727 -23.8144 -31.8405 -20.6045 4.5767 -6.9985 -1.5127 -7.3364 4.9909 -5608.7447 -1734.8100 -782.0847 232.9544 66.9965 104.3977 -19.7934 37.2188 -12.7573 -1336.0724 -1332.2802 -441.8507 16.8310 33.2283 20.8730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-24T00:00:00.000 0 Electronic spectrum Quinalphos CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4315961 RMSD=2.897e-09 PG=C01 [X(C12H15N2O3P1S1)] 0 1.2471647934 2.6766204874 0.8766199673 0 1.7417905036 1.005000988 0.0193077677 0 0.6277628558 0.4432126053 -1.0786272465 0 3.0202487899 1.0029543344 -0.9344266064 0 2.1006408409 -0.2531108017 0.9208465671 0 -0.9416628061 -0.1559876042 0.5058375498 0 -2.7225767174 -0.6825808069 -1.612448795 0 -2.2060453679 -0.6100692069 0.7597177995 0 -3.1068778256 -0.8778834889 -0.3126713658 0 -0.6227563038 0.0121872191 -0.7399323391 0 3.1436697355 1.9231470177 -2.0720101768 0 1.7121162706 -0.4173179928 2.329751067 0 -2.6235964422 -0.8231324568 2.0918842522 0 -4.4076998193 -1.3506729591 -0.0263367966 0 -1.509811842 -0.2465353138 -1.8260921729 0 -3.8968989487 -1.2856708718 2.342317677 0 -4.7931624156 -1.5502627279 1.2805689095 0 4.5289783401 1.7435235245 -2.6441695463 0 1.4188387819 -1.8810115911 2.5528258762 0 2.366745999 1.6693729659 -2.7966934091 0 2.9829597534 2.9414895569 -1.7106800333 0 2.5552409197 -0.0669536889 2.9275624798 0 0.8411598642 0.2042217384 2.531462615 0 -1.9257551553 -0.6162373856 2.8951022646 0 -5.0806649692 -1.5484026391 -0.8530485326 0 -1.1753787105 -0.0818851639 -2.8451752747 0 -4.2191871928 -1.4496238934 3.364494388 0 4.6518581283 2.4121444275 -3.5011408517 0 5.2910800134 1.9893469429 -1.9005466423 0 4.6808305999 0.715552713 -2.9825707534 0 1.1514416438 -2.0362533922 3.602464293 0 0.5833683594 -2.2056270195 1.9288213866 0 2.2932502242 -2.4959541491 2.3253180346 0 -5.7904069895 -1.9130392824 1.5019380852 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2472,2.6766,.8766;1.7418,1.005,.0193;.6278,.4432,-1.0786;3.0202,1.003,-.9344;2.1006,-.2531,.9208;-.9417,-.156,.5058;-2.7226,-.6826,-1.6124;-2.206,-.6101,.7597;-3.1069,-.8779,-.3127;-.6228,.0122,-.7399;3.1437,1.9231,-2.072;1.7121,-.4173,2.3298;-2.6236,-.8231,2.0919;-4.4077,-1.3507,-.0263;-1.5098,-.2465,-1.8261;-3.8969,-1.2857,2.3423;-4.7932,-1.5503,1.2806;4.529,1.7435,-2.6442;1.4188,-1.881,2.5528;2.3667,1.6694,-2.7967;2.983,2.9415,-1.7107;2.5552,-.067,2.9276;.8412,.2042,2.5315;-1.9258,-.6162,2.8951;-5.0807,-1.5484,-.853;-1.1754,-.0819,-2.8452;-4.2192,-1.4496,3.3645;4.6519,2.4121,-3.5011;5.2911,1.9893,-1.9005;4.6808,.7156,-2.9826;1.1514,-2.0363,3.6025;.5834,-2.2056,1.9288;2.2933,-2.496,2.3253;-5.7904,-1.913,1.5019; 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 Quinalphos CONF17 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1006 A 892 A 892 1295 1006 78 78 1761.0375596254 34 34 34 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 -0.0336141814 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.942666 0.000000 3.032286 1.661964 0.000000 3.037248 1.595014 2.461319 0.000000 3.051836 1.588833 2.579173 2.421862 0.000000 3.598905 2.964039 2.309257 4.371985 3.072015 0.000000 5.765288 5.043921 3.574514 6.023354 5.464930 2.817107 0.000000 4.768716 4.329211 3.538274 5.725917 4.324457 1.367227 2.428834 0.000000 5.745137 5.212010 4.034789 6.439395 5.387964 2.424716 1.369398 1.425918 0.000000 3.634426 2.674548 1.365392 3.780335 3.200853 1.296891 2.377653 2.267809 2.673133 0.000000 3.585927 2.679901 3.083310 1.468361 3.844632 5.259091 6.435360 6.561655 7.071802 4.428562 0.000000 3.449670 2.713304 3.678774 3.792524 1.470689 3.230712 5.939512 4.225417 5.515181 3.880601 5.186774 0.000000 5.357978 5.166648 4.714564 6.659290 4.900477 2.406144 3.708320 1.412237 2.453252 3.566554 7.625053 4.361155 0.000000 7.000851 6.585402 5.448048 7.844655 6.667856 3.704578 2.408680 2.452276 1.413384 4.085634 8.480911 6.623779 2.819252 0.000000 4.842563 3.942685 2.367210 4.783068 4.536638 2.401851 1.306361 2.702464 2.289031 1.426025 5.140320 5.261276 4.113821 3.585526 0.000000 6.656532 6.514474 5.929963 7.988854 6.249580 3.658178 4.169284 2.412477 2.799891 4.680247 8.907997 5.675848 1.377664 2.423977 4.914634 0.000000 7.383446 7.129219 6.239085 8.513197 7.023996 4.168724 3.661932 2.801504 2.415381 4.890395 9.289654 6.686030 2.427749 1.377106 4.704406 1.414428 0.000000 4.902747 3.925295 4.400138 2.397484 4.753179 6.592314 7.715924 7.904833 8.403211 5.758821 1.509540 6.110960 8.954175 9.812814 6.410661 10.248731 10.637430 0.000000 4.859130 3.853840 4.383523 4.800282 2.403804 3.569011 5.994754 4.239141 5.449720 4.312142 6.231835 1.509362 4.203910 6.393895 5.515744 5.353112 6.349566 7.058256 0.000000 3.970043 2.960038 2.734828 2.083079 4.193669 5.018388 5.730212 6.225298 6.528357 3.989192 1.092327 5.573442 7.417162 7.917618 4.431757 8.624092 8.846152 2.168873 6.490078 0.000000 3.126861 2.878080 3.491107 2.088511 4.231890 5.469001 6.759932 6.755902 7.323125 4.745983 1.092432 5.405711 7.750184 8.711000 5.510156 9.034829 9.465278 2.167187 6.624234 1.782533 0.000000 3.666692 3.204487 4.474930 4.034339 2.065968 4.254529 6.988996 5.259693 6.573911 4.853499 5.413176 1.091326 5.300049 7.671766 6.257327 6.592260 7.675404 6.182044 2.173164 5.984770 5.544995 0.000000 3.002682 2.786271 3.624280 4.171186 2.095120 2.722382 5.537024 3.617680 4.984682 3.589144 5.426621 1.088836 3.640497 6.042397 4.971774 4.970388 6.032291 6.538855 2.163878 5.732655 5.484133 1.780030 0.000000 4.998460 4.934521 4.840807 6.461426 4.499046 2.624663 4.577919 2.153710 3.428312 3.912314 7.537887 3.686909 1.083950 3.903108 4.753879 2.153862 3.420694 8.826981 3.592091 7.486396 7.613549 4.514653 2.908815 0.000000 7.802820 7.336673 6.050088 8.493577 7.509703 4.573481 2.624294 3.427087 2.153471 4.724530 9.009839 7.586267 3.903310 1.084173 3.923349 3.417703 2.152901 10.314559 7.345349 8.342408 9.269127 8.648397 7.042345 4.987086 0.000000 5.227794 4.230421 2.578321 4.736151 4.994451 3.359970 2.067431 3.786358 3.282968 2.178598 4.824118 5.935487 5.198205 4.472535 1.085120 5.980456 5.680339 5.992680 6.253418 3.951696 5.264946 6.873300 5.749480 5.813724 4.622824 0.000000 7.286729 7.262831 6.842301 8.769566 6.880646 4.537354 5.253395 3.397419 3.884027 5.649560 9.754118 6.108740 2.134933 3.397509 5.977485 1.084249 2.163867 11.082898 5.712463 9.542688 9.844298 6.927883 5.388530 2.484893 4.305760 7.049502 0.000000 5.552177 4.779341 5.092996 3.352012 5.759016 7.344294 8.217467 8.620878 9.010472 6.419161 2.134518 7.116687 9.730426 10.407144 6.916686 10.995503 11.303709 1.093871 8.095314 2.503936 2.504232 7.202080 7.469180 9.661678 10.836066 6.372375 11.863627 0.000000 4.953610 4.153581 4.981226 2.657637 4.813292 7.017138 8.452271 8.369042 9.014880 6.342684 2.155262 6.041228 9.300089 10.427594 7.159388 10.637039 11.150797 1.092796 7.057369 3.075255 2.504006 5.918093 6.529255 9.048206 11.008452 6.855466 11.401419 1.774617 0.000000 5.525324 4.211058 4.486260 2.652362 4.778321 6.673905 7.657836 7.949280 8.385452 5.801050 2.156448 6.190107 9.026201 9.778036 6.370801 10.292559 10.633194 1.092840 6.929888 2.509843 3.074942 6.329307 6.738627 8.942465 10.244372 5.911850 11.143767 1.774311 1.779250 0.000000 5.445234 4.736745 5.323026 5.771707 3.357328 4.183967 6.635945 4.624708 5.899440 5.118622 7.200381 2.134270 4.243162 6.674000 6.305124 5.257099 6.400445 8.044557 1.094231 7.493854 7.507455 2.510834 2.502608 3.462073 7.676506 7.127812 5.407811 9.083081 7.976540 7.961891 0.000000 5.038263 3.911051 4.007876 4.942830 2.670290 2.924316 5.078340 3.419567 4.517202 3.673647 6.293534 2.152409 3.496070 5.428108 4.724280 4.592395 5.454981 7.216362 1.092139 6.366047 6.745133 3.075661 2.497399 3.123389 6.344448 5.513122 5.069244 8.207369 7.377290 7.031661 1.775521 0.000000 5.472527 4.228295 4.795768 4.837026 2.653297 4.387552 6.629695 5.123605 6.224028 4.918295 6.291913 2.158348 5.198866 7.193378 6.062786 6.307378 7.225170 6.904162 1.092936 6.602299 6.806671 2.516224 3.072786 4.653815 8.085449 6.677808 6.677315 7.974966 6.852944 6.647405 1.773740 1.779100 0.000000 8.425166 8.212621 7.307814 9.595131 8.084656 5.252596 4.541477 3.885392 3.400836 5.952906 10.358917 7.694824 3.400680 2.136296 5.672435 2.164533 1.084024 11.706852 7.285507 9.891969 10.528976 8.665465 7.037073 4.307915 2.486495 6.599167 2.480444 12.360377 12.231307 11.690472 7.253734 6.394752 8.146365 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8551,.6022,2.1247;-1.8953,.2795,.2095;-.9541,-.9962,-.2894;-3.2741,-.1884,-.4416;-1.5393,1.4663,-.7851;1.0588,.0738,.0797;2.3396,-2.3714,-.483;2.4226,-.0176,.1104;3.0708,-1.255,-.1759;.4094,-1.0087,-.2175;-3.9968,-1.3742,.0354;-.7893,2.6767,-.4171;3.198,1.1212,.4204;4.4821,-1.3247,-.1423;1.0385,-2.2561,-.5034;4.5721,1.0253,.445;5.2176,-.2013,.1634;-5.3144,-1.4206,-.6998;.0638,3.0606,-1.6016;-3.3811,-2.2516,-.1749;-4.1377,-1.2811,1.1147;-1.5307,3.44,-.1745;-.1853,2.4646,.4636;2.6894,2.0544,.6337;4.9592,-2.2733,-.3613;.4312,-3.1228,-.7435;5.1689,1.8987,.683;-5.8768,-2.2996,-.3717;-5.9094,-.529,-.487;-5.1566,-1.4935,-1.7788;.6147,3.9756,-1.3639;.7824,2.2707,-1.8305;-.552,3.2486,-2.4847;6.3001,-.253,.1894; 0.5971947 0.1890117 0.1650523 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= 892 RedAO= T EigKep= 1.84D-06 NBF= 892 NBsUse= 889 1.00D-06 EigRej= 9.37D-07 NBFU= 889 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= 980 980 980 980 980 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.43577387816 -1541.52384665325 -0.088072775099 -1541.52160159754 0.002245055719 -1541.52597644058 -0.004374843045 -1541.52602003882 -0.000043598237 -1541.52602687098 -0.000006832166 -1541.52602793152 -0.000001060536 -1541.52602797904 -0.000000047521 -1541.52602799218 -0.000000013144 -1541.52602799251 -0.000000000326 -1541.52602799281 -0.000000000296 -1541.52602799 11 1.536680377233e+03 -7.152227615667e+03 2.313018232419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322579490 LenY= 11321566448 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. PT8524S 2024-09-24T06:51:48.000 -88.81296 -77.20080 -19.18380 -19.16407 -19.16319 -14.34094 -14.33473 -10.29136 -10.23150 -10.22951 -10.22881 -10.22804 -10.22223 -10.18689 -10.18471 -10.18413 -10.18330 -10.16081 -10.15915 -7.90045 -6.67670 -5.86397 -5.85764 -5.85759 -4.83992 -4.83882 -4.83715 -1.11356 -1.06731 -1.04172 -0.99015 -0.92528 -0.86053 -0.79178 -0.76833 -0.76189 -0.75986 -0.73027 -0.69174 -0.66423 -0.64906 -0.62316 -0.61846 -0.59576 -0.56532 -0.55270 -0.53411 -0.52579 -0.49359 -0.48914 -0.48154 -0.47686 -0.47194 -0.45112 -0.44837 -0.43897 -0.43134 -0.42881 -0.41620 -0.40128 -0.38961 -0.38650 -0.37977 -0.37572 -0.37415 -0.37061 -0.35961 -0.35556 -0.34676 -0.33816 -0.32933 -0.32710 -0.31937 -0.27436 -0.26480 -0.25815 -0.25309 -0.24924 -0.08272 -0.03478 -0.01152 -0.00089 0.00917 0.01435 0.02074 0.02289 0.02623 0.02882 0.03283 0.03411 0.04004 0.04290 0.04591 0.05022 0.05188 0.05940 0.06055 0.06456 0.06675 0.06917 0.07264 0.07425 0.07828 0.08466 0.08776 0.09095 0.09473 0.09813 0.09996 0.10510 0.11013 0.11334 0.11398 0.11998 0.12711 0.12947 0.13088 0.13600 0.13887 0.14066 0.14340 0.14774 0.15094 0.15544 0.15867 0.16240 0.16505 0.16738 0.17044 0.17669 0.17772 0.18036 0.18247 0.18746 0.18994 0.19372 0.19747 0.19967 0.20345 0.20748 0.20830 0.20943 0.21232 0.21665 0.21806 0.22071 0.22244 0.22592 0.22880 0.23196 0.23595 0.23869 0.24032 0.24890 0.25113 0.25298 0.25927 0.26024 0.26328 0.26720 0.26861 0.27603 0.27676 0.27949 0.28128 0.28683 0.28921 0.29102 0.29497 0.29913 0.30569 0.30734 0.31058 0.31137 0.31769 0.32027 0.32360 0.32510 0.33020 0.33369 0.33928 0.33956 0.34314 0.34517 0.35069 0.35725 0.35908 0.36273 0.36489 0.36660 0.37432 0.37861 0.38030 0.38571 0.39098 0.39446 0.39789 0.40855 0.41291 0.42168 0.42543 0.42924 0.43451 0.43554 0.44292 0.44886 0.45162 0.45440 0.45807 0.46566 0.47518 0.47931 0.48033 0.48620 0.49214 0.49600 0.50502 0.51254 0.51331 0.52250 0.52294 0.52782 0.53364 0.53617 0.53949 0.54237 0.54807 0.54934 0.55393 0.55906 0.56253 0.56675 0.57070 0.57234 0.57798 0.57976 0.58601 0.59062 0.59087 0.59729 0.60086 0.60331 0.60634 0.61342 0.61682 0.62174 0.62762 0.63313 0.63624 0.63909 0.64442 0.64545 0.65244 0.65390 0.66383 0.66500 0.66756 0.67365 0.68037 0.68519 0.68854 0.69668 0.70083 0.71054 0.71143 0.71697 0.71976 0.72726 0.72918 0.73412 0.73607 0.74766 0.74878 0.75448 0.75743 0.76191 0.76496 0.77183 0.77476 0.78473 0.79480 0.79902 0.80326 0.81109 0.81556 0.82128 0.83399 0.84032 0.84573 0.84810 0.85032 0.85790 0.86408 0.87349 0.88117 0.88743 0.88966 0.90085 0.90271 0.91242 0.91385 0.91730 0.92177 0.92703 0.94020 0.94633 0.95037 0.95547 0.95827 0.97051 0.97535 0.98754 0.99492 0.99875 1.00385 1.00894 1.01938 1.02609 1.03198 1.03561 1.03855 1.04205 1.04820 1.05910 1.06401 1.06937 1.08054 1.08381 1.09366 1.10071 1.10227 1.10814 1.10942 1.11807 1.12330 1.12643 1.13005 1.13780 1.14329 1.15275 1.15340 1.15794 1.16044 1.16339 1.16795 1.17653 1.17874 1.17969 1.18823 1.19593 1.19649 1.20093 1.20911 1.21146 1.21623 1.22481 1.22794 1.23228 1.23866 1.24508 1.25210 1.25379 1.26329 1.26661 1.27236 1.27884 1.28028 1.28174 1.28910 1.29531 1.30293 1.30741 1.31222 1.32034 1.32386 1.32788 1.33433 1.33748 1.34591 1.35089 1.35801 1.36589 1.37245 1.37638 1.38105 1.38130 1.38755 1.39078 1.39623 1.40093 1.40934 1.41278 1.41908 1.43306 1.43613 1.43985 1.44602 1.46245 1.46360 1.47502 1.48082 1.48418 1.49338 1.49731 1.50254 1.50797 1.51182 1.52350 1.52494 1.53609 1.54017 1.55324 1.56289 1.56627 1.57501 1.58175 1.59331 1.59863 1.60489 1.62226 1.63001 1.63762 1.64482 1.65469 1.66640 1.67389 1.67953 1.69153 1.69710 1.70088 1.71062 1.72366 1.72949 1.73454 1.74418 1.76019 1.76929 1.77078 1.78082 1.80002 1.80757 1.81946 1.83029 1.83735 1.84166 1.85616 1.87488 1.88621 1.88869 1.89970 1.91266 1.93433 1.93722 1.95437 1.96117 1.97650 1.98254 1.98923 1.99576 2.00196 2.00839 2.01066 2.01397 2.02095 2.02783 2.03190 2.04251 2.06112 2.07522 2.07855 2.09835 2.10215 2.11031 2.11480 2.12305 2.12665 2.14077 2.14915 2.15446 2.17412 2.18693 2.19211 2.19768 2.20558 2.22315 2.22723 2.23175 2.24836 2.26140 2.27638 2.29651 2.31264 2.32410 2.33212 2.35180 2.35929 2.36131 2.37787 2.39295 2.40871 2.42939 2.43275 2.45093 2.45445 2.47462 2.48339 2.48657 2.50283 2.50444 2.53087 2.59220 2.59339 2.60407 2.63570 2.64695 2.66350 2.66494 2.67108 2.69604 2.71462 2.72495 2.72750 2.75974 2.76253 2.77594 2.78922 2.79661 2.80872 2.80951 2.82697 2.83703 2.85298 2.86026 2.86396 2.87318 2.87841 2.88282 2.88654 2.89554 2.90730 2.91239 2.92392 2.92589 2.93889 2.94925 2.95401 2.95755 2.97443 2.97696 2.99346 3.00509 3.01021 3.02499 3.03322 3.05700 3.05992 3.07660 3.09040 3.09677 3.11255 3.11979 3.12509 3.14314 3.15799 3.16940 3.18292 3.18495 3.19069 3.19764 3.20466 3.21237 3.22355 3.23040 3.23967 3.25406 3.26108 3.26860 3.27358 3.28091 3.29258 3.30047 3.30577 3.32032 3.32732 3.33397 3.34528 3.35502 3.36467 3.36654 3.37979 3.38608 3.38962 3.40476 3.41334 3.43275 3.48118 3.48739 3.50356 3.51844 3.52716 3.53653 3.54877 3.55082 3.56261 3.56764 3.57534 3.58458 3.59578 3.61021 3.62716 3.63405 3.64552 3.66045 3.66306 3.66846 3.67812 3.69303 3.70466 3.72565 3.73938 3.76038 3.77127 3.79008 3.79539 3.80053 3.80303 3.81352 3.81927 3.82972 3.83667 3.85232 3.86250 3.86534 3.89125 3.90343 3.93318 3.94319 3.96177 3.96485 4.01920 4.02805 4.04189 4.07596 4.09082 4.09716 4.10499 4.11438 4.13949 4.14483 4.15863 4.17149 4.19479 4.20320 4.21199 4.23745 4.24667 4.25487 4.26526 4.27842 4.28464 4.29577 4.29909 4.30759 4.30953 4.31717 4.31939 4.32635 4.32876 4.33632 4.34425 4.36184 4.37064 4.37304 4.38507 4.39807 4.40157 4.41480 4.42266 4.42377 4.43270 4.44687 4.47684 4.48565 4.49163 4.50062 4.51568 4.52555 4.53728 4.54814 4.55925 4.57119 4.58817 4.59067 4.60446 4.61863 4.63528 4.65043 4.66223 4.67506 4.68564 4.69776 4.70672 4.72708 4.73118 4.75065 4.75938 4.77234 4.80271 4.81779 4.82969 4.85839 4.86379 4.87428 4.88325 4.90623 4.92434 4.98869 5.01929 5.03934 5.09653 5.11439 5.13328 5.14940 5.15790 5.18257 5.20552 5.22116 5.23858 5.26336 5.27772 5.29646 5.31600 5.33687 5.34994 5.35795 5.37245 5.40367 5.43340 5.46063 5.47882 5.49436 5.53007 5.53984 5.55888 5.56547 5.58521 5.61507 5.62617 5.67354 5.72244 5.74090 5.74701 5.76113 5.76863 5.78680 5.80870 5.84011 5.85789 5.86598 5.87738 5.88340 5.90107 5.93419 5.95538 5.97217 6.01607 6.15895 6.17965 6.22461 6.30465 6.31450 6.34211 6.42015 6.57020 6.59808 6.82290 6.98951 7.06867 7.10637 7.11905 7.12080 7.14183 7.20396 7.21459 7.21740 7.22297 7.22998 7.24428 7.25564 7.28337 7.37813 7.38797 7.40445 7.42242 7.42748 7.43040 7.43360 7.44135 7.44653 7.44901 7.49283 7.52549 7.54627 7.55032 7.59709 7.60186 7.62674 7.64581 7.75360 7.75441 7.81401 7.84708 7.87803 7.88842 7.89242 7.93054 7.95360 7.95562 7.96873 7.99810 8.08223 8.10522 8.15140 8.18711 8.20542 8.22099 8.22673 8.24121 8.25638 8.26602 8.28838 8.35518 8.38388 8.40263 8.42569 8.46806 8.49183 8.72172 9.35357 10.35914 10.45724 10.46771 10.63451 10.64506 10.74763 11.07060 11.21220 11.25382 11.70081 14.23429 14.27033 14.32452 14.38938 14.39433 14.39844 14.41532 14.43120 14.46785 14.47748 14.52011 14.55064 14.73195 14.79869 14.84467 14.88151 14.94596 15.05463 17.50715 17.55800 17.78584 24.06195 24.22667 24.24413 24.51313 24.52199 24.81572 24.87421 25.05549 25.31398 25.37626 25.44217 25.77114 36.22448 36.43323 50.17640 50.18654 50.24258 164.38450 189.38545 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 S P O O O N N C C 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 -0.832373 1.620700 -0.651673 -0.545539 -0.536242 -0.874337 -1.007471 0.397203 0.189495 1.143630 0.041757 0.167726 0.104682 0.045710 -0.029239 -0.319224 -0.343337 -0.522094 -0.615163 0.195044 0.196425 0.167679 0.195174 0.171668 0.162500 0.175703 0.154672 0.160945 0.157333 0.156969 0.164431 0.189084 0.161422 0.156740 -0.00000 1.4109 0.5826 -2.1208 2.6130 -104.1631 -114.6796 -136.5942 15.9498 5.0986 -1.4271 14.3159 3.7994 -18.1152 15.9498 5.0986 -1.4271 13.3294 39.2122 -24.3508 -32.0926 -19.2212 2.8014 -7.6756 -1.4891 -7.6729 5.1827 -5622.1827 -1735.8385 -782.4218 224.4644 70.3906 100.3966 -19.8750 38.4385 -13.0965 -1336.8719 -1327.3030 -440.7646 15.4395 33.3234 19.9020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-24T00:00:00.000 0 Single Point Quinalphos CONF17 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.526028 RMSD=9.310e-09 Dipole=-0.178788,-1.0066282,0.1078153 Quadrupole=3.002995,-10.2286437,7.2256486,4.4436703,-10.3281553,-9.9044916 PG=C01 [X(C12H15N2O3P1S1)] 0 1.2471647934 2.6766204874 0.8766199673 0 1.7417905036 1.005000988 0.0193077677 0 0.6277628558 0.4432126053 -1.0786272465 0 3.0202487899 1.0029543344 -0.9344266064 0 2.1006408409 -0.2531108017 0.9208465671 0 -0.9416628061 -0.1559876042 0.5058375498 0 -2.7225767174 -0.6825808069 -1.612448795 0 -2.2060453679 -0.6100692069 0.7597177995 0 -3.1068778256 -0.8778834889 -0.3126713658 0 -0.6227563038 0.0121872191 -0.7399323391 0 3.1436697355 1.9231470177 -2.0720101768 0 1.7121162706 -0.4173179928 2.329751067 0 -2.6235964422 -0.8231324568 2.0918842522 0 -4.4076998193 -1.3506729591 -0.0263367966 0 -1.509811842 -0.2465353138 -1.8260921729 0 -3.8968989487 -1.2856708718 2.342317677 0 -4.7931624156 -1.5502627279 1.2805689095 0 4.5289783401 1.7435235245 -2.6441695463 0 1.4188387819 -1.8810115911 2.5528258762 0 2.366745999 1.6693729659 -2.7966934091 0 2.9829597534 2.9414895569 -1.7106800333 0 2.5552409197 -0.0669536889 2.9275624798 0 0.8411598642 0.2042217384 2.531462615 0 -1.9257551553 -0.6162373856 2.8951022646 0 -5.0806649692 -1.5484026391 -0.8530485326 0 -1.1753787105 -0.0818851639 -2.8451752747 0 -4.2191871928 -1.4496238934 3.364494388 0 4.6518581283 2.4121444275 -3.5011408517 0 5.2910800134 1.9893469429 -1.9005466423 0 4.6808305999 0.715552713 -2.9825707534 0 1.1514416438 -2.0362533922 3.602464293 0 0.5833683594 -2.2056270195 1.9288213866 0 2.2932502242 -2.4959541491 2.3253180346 0 -5.7904069895 -1.9130392824 1.5019380852