Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Azinphos-methyl CONF46 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 82 82 514 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H12N3O3PS2)] C1[X(C10H12N3O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 305.22906099999983 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9388,-1.4089,-1.0406;-3.9217,.1464,1.0318;-2.2098,.2669,.1749;-1.8821,1.5474,-.7185;-.9148,.3692,1.1086;1.0958,1.2959,-1.7214;.7571,-.8704,-1.1034;1.0639,-1.9773,-.4048;2.0024,-1.9832,.4114;2.502,.3404,-.0703;-.3979,-1.0399,-1.9518;1.4145,.3494,-1.0311;2.7528,-.8419,.6244;3.2797,1.4727,.1674;3.7834,-.9005,1.5641;4.296,1.4089,1.0973;4.5466,.2233,1.7952;-2.8165,1.9855,-1.7104;-.7784,-.5112,2.2288;-.5225,-.1603,-2.5744;-.2521,-1.9009,-2.6036;3.0854,2.3892,-.373;3.9663,-1.8257,2.0945;4.906,2.2816,1.2879;5.3485,.1885,2.5206;-3.7156,2.3884,-1.2448;-3.094,1.1777,-2.39;-2.3196,2.7689,-2.2763;-.8582,-1.5586,1.9334;-1.5315,-.2939,2.9862;.2092,-.3334,2.6462; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488906/Gau-448256.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488906/" 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 Azinphos-methyl CONF46 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.0879 1.8278 1.9181 1.5953 1.5998 1.4314 1.4313 1.2141 1.3444 1.443 1.3875 1.2437 1.3824 1.4512 1.394 1.3941 1.0849 1.0897 1.396 1.379 1.0816 1.3779 1.082 1.3984 1.0817 1.0819 1.0898 1.0915 1.0867 1.0912 1.0899 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 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 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 103.748 108.9959 106.9486 106.6185 118.94 117.7613 96.2708 119.9794 119.6406 113.0426 126.0571 120.8721 121.136 120.4549 118.0365 121.7305 120.2325 113.9164 110.6646 104.5662 109.5192 109.7199 108.2202 122.0984 125.3094 112.5884 121.7153 118.0273 120.2573 119.2445 120.1874 120.568 119.182 119.3796 121.4384 120.5191 119.8094 119.6715 120.5645 119.7881 119.6472 110.8299 111.7739 106.4442 109.2582 109.4638 109.0029 111.8111 110.8184 106.6446 109.2078 109.1166 109.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 172.4157 42.6306 -59.499 61.1093 -62.8016 -179.1145 74.6935 -49.1788 -175.7783 -76.6842 46.0661 173.509 69.0326 -53.1064 -172.0196 55.0436 -67.0484 174.2405 -177.2751 0.7915 62.2638 -173.2091 -54.5585 -115.9152 8.6118 127.2625 178.1564 -1.1706 -3.9165 176.7565 0.2811 -0.8279 179.2138 -178.7406 0.5608 1.5032 -179.1954 0.3504 -179.6921 -179.8896 0.0679 179.6548 -0.3334 -0.0961 179.9157 179.9918 0.0209 0.0327 -179.9381 0.0249 179.9132 -179.9869 -0.0986 -0.1044 -179.9359 179.8658 0.0344 0.0764 179.9081 -179.8121 0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 533 A 514 A 822 533 1993.9113631890 31 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= 514 RedAO= T EigKep= 1.11D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 7.20D-07 NBFU= 513 Berny optimization. local minimum Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00679 0.01279 0.01454 0.01745 0.01810 0.01978 0.02145 0.02192 0.02205 0.02247 0.02274 0.02280 0.02309 0.02361 0.02406 0.02709 0.03219 0.03832 0.05954 0.06959 0.08601 0.10183 0.10263 0.10715 0.10776 0.11484 0.12729 0.13152 0.13760 0.14698 0.15860 0.15905 0.15983 0.15994 0.16001 0.16003 0.16014 0.16030 0.16076 0.16827 0.19775 0.20116 0.21996 0.22514 0.22791 0.23135 0.24102 0.24552 0.24810 0.25027 0.25217 0.25576 0.26027 0.30372 0.34572 0.34670 0.34793 0.34839 0.34864 0.35137 0.35191 0.35393 0.35749 0.35773 0.35799 0.35802 0.36716 0.37567 0.38986 0.40429 0.40943 0.41964 0.43159 0.43721 0.45601 0.46454 0.47490 0.48286 0.48903 0.49856 0.51452 0.53252 0.54837 0.80433 0.98314 1.54164 -5.52377229e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 4.01950 3.51231 3.68075 3.03610 3.04252 2.74231 2.74315 2.31138 2.58749 2.74395 2.65392 2.38039 2.63311 2.75206 2.65629 2.64531 2.05115 2.05852 2.65157 2.61895 2.04619 2.61620 2.04752 2.65587 2.04807 2.04827 2.06234 2.06442 2.05632 2.06369 2.06190 2.05565 1.78976 1.92338 1.86521 1.85433 2.06532 2.05680 1.67260 2.11943 2.12222 1.98142 2.19717 2.10395 2.10411 2.10424 2.06455 2.12232 2.09623 1.99060 1.92158 1.81787 1.89624 1.91481 1.92149 2.12357 2.19368 1.96592 2.12758 2.05832 2.09729 2.08388 2.08253 2.11677 2.08151 2.07823 2.12343 2.10302 2.09127 2.08889 2.10441 2.09060 2.08818 1.92240 1.93245 1.83964 1.92501 1.92404 1.91873 1.93264 1.92210 1.83994 1.92473 1.92027 1.92262 3.09733 0.83199 -0.93911 1.15850 -0.97819 -3.03780 1.27809 -0.90343 -3.10347 -1.31476 0.85129 3.05752 1.18910 -0.94475 -3.01888 0.96836 -1.16507 3.04459 -3.05257 0.05045 1.17148 -2.96120 -0.85981 -1.93382 0.21668 2.31807 3.05575 -0.08056 -0.12691 3.01997 0.01659 -0.04396 3.09633 -3.08754 0.04851 0.06822 -3.07891 0.00757 -3.13270 3.13521 -0.00505 3.12698 -0.00952 -0.00020 -3.13670 -3.13285 0.00472 0.00746 -3.13815 0.00299 -3.13815 3.13938 -0.00175 -0.00471 3.13779 3.14102 0.00032 -0.00052 3.14017 3.14062 -0.00187 0.00009 0.00002 0.00006 -0.00008 -0.00003 -0.00004 -0.00006 -0.00009 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 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1.98142 2.19717 2.10396 2.10411 2.10424 2.06455 2.12231 2.09624 1.99060 1.92158 1.81786 1.89625 1.91480 1.92150 2.12357 2.19368 1.96592 2.12758 2.05832 2.09729 2.08388 2.08253 2.11677 2.08151 2.07824 2.12343 2.10302 2.09128 2.08889 2.10441 2.09060 2.08817 1.92239 1.93245 1.83964 1.92501 1.92404 1.91874 1.93264 1.92208 1.83994 1.92473 1.92026 1.92262 3.09741 0.83209 -0.93904 1.15849 -0.97820 -3.03782 1.27805 -0.90346 -3.10348 -1.31475 0.85129 3.05751 1.18902 -0.94483 -3.01897 0.96814 -1.16529 3.04437 -3.05259 0.05047 1.17158 -2.96110 -0.85970 -1.93376 0.21674 2.31814 3.05573 -0.08061 -0.12689 3.01996 0.01662 -0.04400 3.09627 -3.08754 0.04855 0.06828 -3.07882 0.00757 -3.13267 3.13516 -0.00508 3.12693 -0.00956 -0.00019 -3.13668 -3.13280 0.00474 0.00748 -3.13815 0.00299 -3.13814 3.13938 -0.00176 -0.00471 3.13777 3.14103 0.00033 -0.00053 3.14018 3.14061 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000060 0.000661 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.127 1.8586 1.9478 1.6066 1.61 1.4512 1.4516 1.2231 1.3692 1.452 1.4044 1.2596 1.3934 1.4563 1.4056 1.3998 1.0854 1.0893 1.4031 1.3859 1.0828 1.3844 1.0835 1.4054 1.0838 1.0839 1.0913 1.0924 1.0882 1.0921 1.0911 1.0878 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 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 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.5456 110.2013 106.8685 106.2454 118.3342 117.8462 95.8332 121.4346 121.5945 113.5272 125.8888 120.5473 120.5564 120.5641 118.2899 121.5997 120.1054 114.0531 110.0987 104.1564 108.6467 109.7103 110.0935 121.6718 125.6885 112.6389 121.9011 117.933 120.1658 119.3976 119.32 121.2818 119.2618 119.074 121.6638 120.4945 119.8212 119.6843 120.5737 119.7826 119.6437 110.1451 110.7212 105.4038 110.2949 110.2391 109.9353 110.7322 110.128 105.4205 110.2787 110.0232 110.1579 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 177.464 47.6697 -53.8073 66.377 -56.0459 -174.0534 73.2292 -51.7629 -177.8155 -75.3303 48.7751 175.1832 68.1307 -54.1304 -172.9693 55.4829 -66.7536 174.4419 -174.8993 2.8905 67.121 -169.6643 -49.2637 -110.7999 12.4147 132.8154 175.0816 -4.6157 -7.2715 173.0313 0.9507 -2.5187 177.4068 -176.9031 2.7797 3.9085 -176.4087 0.4336 -179.4904 179.6345 -0.2894 179.1625 -0.5457 -0.0114 -179.7197 -179.4993 0.2702 0.4276 -179.8029 0.1711 -179.8029 179.8735 -0.1005 -0.2696 179.7819 179.967 0.0186 -0.0299 179.9186 179.9441 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0384807935 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 0 305.22906099999983 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10.348963 0.000000 3.172468 3.777859 2.905275 2.102660 4.221961 4.473748 4.742349 5.803003 6.866790 6.359222 3.622726 5.014695 7.133633 7.113926 8.460502 8.422582 9.022436 1.092446 5.504861 3.029332 4.218320 6.823892 9.143795 9.114076 10.076365 1.792074 0.000000 4.427030 4.573056 3.532839 2.031960 4.383739 4.060443 5.169952 6.427141 7.321478 6.199466 4.398434 4.942286 7.249992 6.621809 8.495742 7.946523 8.791482 1.088156 5.818421 3.538861 5.164879 6.083471 9.332273 8.461872 9.826225 1.787949 1.785540 0.000000 3.204641 3.747609 2.920279 4.238836 2.102886 4.568761 3.261423 3.029393 3.173273 3.819484 3.812259 3.745314 3.531796 4.787322 4.329500 5.381662 5.183706 5.516810 1.092059 4.517393 4.529620 5.352110 4.608075 6.290580 5.991455 5.905867 5.644771 6.241113 0.000000 4.244201 3.215534 2.992201 4.199978 2.094702 5.197433 4.592115 4.676032 4.728754 4.668941 5.045583 4.667688 4.688809 5.229259 5.271650 5.738265 5.757295 5.477215 1.091109 5.481984 5.931639 5.595203 5.664824 6.432582 6.463934 5.588965 5.885386 6.198809 1.791387 0.000000 4.442555 4.545443 3.538643 4.384752 2.032303 4.157122 3.645799 3.702213 3.449294 3.049993 4.558210 3.435597 3.059098 3.557046 3.579722 3.992619 4.002418 5.819676 1.087804 4.995007 5.436925 4.093390 4.128305 4.763716 4.779480 6.215440 6.228966 6.322148 1.785894 1.786582 0.000000 C10H12N3O3PS2 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0141,1.3715,.9773;3.6314,-1.5547,.9492;2.2125,-.5452,.0767;2.3103,-.3073,-1.5093;.7364,-1.1877,.055;-.6494,.8072,-2.0992;-.6177,1.5369,.0776;-1.1766,1.6872,1.3185;-2.2609,1.1142,1.6062;-2.4019,.1279,-.6287;.685,2.1653,-.0513;-1.1728,.8185,-.9938;-2.9017,.301,.6736;-3.0721,-.7043,-1.5331;-4.0771,-.3544,1.0707;-4.2291,-1.3531,-1.1317;-4.7305,-1.1774,.1694;3.5077,.2394,-2.1201;.1205,-1.7189,1.2574;.9707,2.1601,-1.0985;.6374,3.1888,.3185;-2.6734,-.8321,-2.5317;-4.4483,-.2058,2.0778;-4.7517,-2.0015,-1.8253;-5.6372,-1.6905,.4684;4.328,-.4765,-2.0457;3.7855,1.1846,-1.6479;3.2487,.408,-3.1635;.0969,-.9636,2.0458;.6616,-2.6034,1.5971;-.8933,-1.9876,.9686; 0.5778119 0.1956054 0.1927718 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= 529 528 529 529 529 MxSgAt= 31 MxSgA2= 31. 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= 514 RedAO= T EigKep= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.37D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 -2.24530123e+00 5.56733676e-01 -1.59076384e-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 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007381289 -0.011099157 -0.003859554 -0.014574907 0.000280218 0.007973743 0.003243411 0.000547492 -0.002292343 0.005095833 0.003462920 0.001737576 0.004976519 0.005312933 -0.002104657 -0.004983286 0.012772244 -0.010037690 -0.003660903 0.003848427 -0.006124107 -0.011414369 -0.015853630 -0.005635238 0.011804070 -0.007473563 0.013239854 -0.001821662 0.004076418 -0.002812520 -0.000382039 0.000591473 -0.009414198 0.007302005 -0.000703451 0.006546122 0.002398275 -0.000968980 0.002836121 0.000012443 0.004683508 -0.001944688 0.002315880 -0.003609369 0.003600830 0.003037368 0.003800796 0.001051352 0.003786593 -0.000458625 0.003520868 -0.006251725 0.005499528 -0.009120818 0.003433722 -0.006655128 0.010840399 0.000694406 0.002056076 0.001672278 0.000008420 -0.001357262 0.000558087 -0.001393538 0.000018649 -0.001076947 -0.000232804 -0.001170518 0.000257028 0.000842535 0.001272105 0.000355815 0.001061525 -0.000071402 0.001070081 -0.000761845 0.000544644 0.001600544 0.000643948 -0.001937835 -0.000096917 0.001710179 0.000891352 -0.000030332 0.000075844 -0.000669393 -0.002077304 -0.001135588 0.001256009 0.000433442 0.001550979 0.001113521 -0.000666826 0.015853630 0.005108447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1916.31842441631 -1916.31853612471 -0.000111708400 -1916.31853670699 -0.000000582275 -1916.31853751547 -0.000000808483 -1916.31853756814 -0.000000052672 -1916.31853758608 -0.000000017936 -1916.31853758780 -0.000000001716 -1916.31853758802 -0.000000000228 -1916.31853758793 0.000000000097 -1916.31853758796 -0.000000000030 -1916.31853758793 0.000000000026 -1916.31853759 11 1.911572481618e+03 -8.481125591062e+03 2.674475865480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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) PT32465S 2024-09-20T02:42:16.000 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.295367 -0.224180 -0.263008 -0.071300 -0.067564 -0.350309 0.331875 -0.225796 0.099230 1.448303 -0.469266 0.065448 -0.943311 -0.687435 -0.063284 -0.159937 -0.244352 -0.392488 -0.483921 0.254668 0.246803 0.175349 0.173185 0.173793 0.174564 0.202233 0.196550 0.194887 0.207832 0.207526 0.198539 -0.00000 -88.87190 -88.82009 -77.20015 -19.16987 -19.16960 -19.12019 -14.42175 -14.41707 -14.37769 -10.30833 -10.25704 -10.23704 -10.22828 -10.22786 -10.21327 -10.19909 -10.19871 -10.19788 -10.19743 -7.95845 -7.90795 -6.68243 -5.92218 -5.91842 -5.91241 -5.87229 -5.86466 -5.86449 -4.84439 -4.84432 -4.84252 -1.11418 -1.09243 -1.06263 -1.04944 -0.96099 -0.89092 -0.81379 -0.80791 -0.78687 -0.76322 -0.72149 -0.71344 -0.70090 -0.69795 -0.66029 -0.62947 -0.59268 -0.57684 -0.55238 -0.52578 -0.52398 -0.51296 -0.50168 -0.48901 -0.48055 -0.47202 -0.46497 -0.45986 -0.45316 -0.45190 -0.44728 -0.44302 -0.41841 -0.40805 -0.40341 -0.39144 -0.38521 -0.38262 -0.37068 -0.36700 -0.34841 -0.32806 -0.31315 -0.31245 -0.30676 -0.28353 -0.28307 -0.27515 -0.26584 -0.25668 -0.25510 -0.08832 -0.06907 -0.02137 -0.00849 -0.00755 0.00375 0.00907 0.01228 0.01855 0.02089 0.02360 0.03108 0.03460 0.03938 0.04354 0.04795 0.05243 0.05528 0.05976 0.06265 0.06414 0.06973 0.07543 0.07901 0.08271 0.08485 0.08706 0.09278 0.09388 0.10154 0.10471 0.10700 0.10980 0.11342 0.11791 0.12092 0.12691 0.13066 0.13269 0.13688 0.14242 0.14459 0.14892 0.14977 0.15320 0.15618 0.16180 0.16241 0.16300 0.16939 0.17460 0.17652 0.17938 0.18885 0.18957 0.19220 0.19565 0.19781 0.20219 0.20435 0.20524 0.20973 0.21591 0.21761 0.22021 0.22270 0.22595 0.23251 0.23338 0.23591 0.24175 0.24346 0.24737 0.25126 0.25469 0.25841 0.26168 0.26753 0.27063 0.27308 0.27702 0.27974 0.28030 0.28863 0.29176 0.29545 0.30164 0.30364 0.30947 0.31278 0.31486 0.32186 0.32527 0.33225 0.33590 0.33915 0.34118 0.34274 0.34893 0.35381 0.35897 0.36318 0.36826 0.37010 0.37809 0.38526 0.38838 0.39123 0.39919 0.41023 0.41638 0.42044 0.43141 0.44106 0.44798 0.46984 0.47452 0.48288 0.48491 0.49305 0.50129 0.51384 0.52129 0.52622 0.53899 0.54207 0.54680 0.55729 0.56245 0.56638 0.58001 0.58404 0.58955 0.60139 0.60695 0.61454 0.62000 0.63110 0.63646 0.64707 0.65307 0.66046 0.66875 0.68093 0.68870 0.69295 0.69542 0.70104 0.70979 0.71355 0.71799 0.71956 0.72930 0.73675 0.73903 0.74613 0.76258 0.76972 0.77254 0.78210 0.80427 0.81024 0.81875 0.82730 0.82878 0.83161 0.84722 0.85372 0.85438 0.85875 0.86715 0.87722 0.88304 0.88508 0.89096 0.90132 0.90786 0.91980 0.92567 0.93368 0.93433 0.95572 0.95778 0.96649 0.97471 0.98194 0.98354 0.99654 1.00717 1.01721 1.03223 1.03899 1.05200 1.06002 1.06831 1.07413 1.08255 1.09115 1.09128 1.09589 1.10381 1.13188 1.13910 1.15368 1.17764 1.18785 1.18942 1.20853 1.21889 1.23004 1.24018 1.25831 1.26691 1.28156 1.29093 1.30438 1.31920 1.35308 1.36457 1.37442 1.41008 1.42307 1.44261 1.44681 1.45698 1.47240 1.49216 1.50000 1.51910 1.52591 1.53323 1.53923 1.54128 1.54967 1.55690 1.56331 1.57982 1.58356 1.59105 1.60757 1.61702 1.62586 1.63966 1.64585 1.65466 1.65988 1.67818 1.68140 1.69036 1.70010 1.70630 1.71430 1.71793 1.73142 1.73595 1.74251 1.74950 1.75871 1.76906 1.77321 1.79126 1.80583 1.81463 1.83555 1.85659 1.87201 1.88469 1.88809 1.90921 1.91092 1.91500 1.92156 1.93267 1.94986 1.95238 1.95701 1.96949 1.98032 1.99176 2.00619 2.02628 2.03104 2.05127 2.06207 2.07991 2.08435 2.11638 2.14523 2.15625 2.17203 2.19624 2.20352 2.20963 2.26018 2.27988 2.30154 2.31257 2.34062 2.34913 2.40303 2.41665 2.42401 2.44495 2.46205 2.46799 2.47965 2.48988 2.49676 2.52482 2.53078 2.53831 2.55094 2.58146 2.58934 2.60177 2.60801 2.62803 2.65355 2.66626 2.68895 2.70766 2.73424 2.74286 2.74709 2.75517 2.76139 2.76698 2.77151 2.78315 2.79302 2.79706 2.81027 2.81940 2.84877 2.86145 2.86666 2.88284 2.90401 2.91792 2.92839 2.93356 2.94199 2.95222 2.97734 2.98581 2.99282 3.03249 3.05434 3.07862 3.08356 3.11998 3.17255 3.19106 3.20835 3.22575 3.28286 3.31838 3.35028 3.36294 3.39329 3.40275 3.43794 3.46385 3.53345 3.54593 3.61268 3.63461 3.68486 3.77294 3.78389 3.79087 3.80444 3.81190 3.83712 3.85709 3.92475 3.94907 4.00347 4.01291 4.02301 4.03372 4.04983 4.07425 4.16268 4.20610 4.31625 4.58424 4.82644 4.85895 4.92063 5.04863 5.09076 5.09225 5.10858 5.19259 5.25045 5.44055 5.50059 5.67408 5.84128 7.15488 7.93592 7.96723 13.90783 13.96364 14.02712 17.34284 17.35737 17.36211 17.43215 17.47097 17.50935 23.60329 23.84128 23.89734 23.91186 23.92390 23.93409 23.95155 24.02985 24.08607 24.17103 35.43416 35.49228 35.68569 49.88411 49.91500 50.06474 163.28135 189.12961 189.16095 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.304815 -0.200940 -0.335113 -0.075309 -0.073261 -0.339080 0.310451 -0.206369 0.090006 1.475511 -0.523711 -0.346195 -0.604277 -0.494710 -0.200154 -0.194801 -0.190291 -0.359278 -0.471289 0.262528 0.249874 0.177104 0.175293 0.176510 0.176986 0.201125 0.195967 0.195520 0.203576 0.209731 0.209781 -0.00000 -2.21587847e+00 6.81803634e-02 -6.83167887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6322 0.1733 -1.7364 5.8963 -117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440 10.9544 0.5296 -11.4840 22.1209 -10.1556 -4.4440 -129.9045 24.0366 -26.3217 -12.1495 -22.7794 -62.5384 12.1615 -21.8799 -12.3195 -3.1227 -5328.9994 -1264.0464 -1257.6126 369.4255 -241.8392 70.8432 -17.2945 -67.1495 -7.4598 -1181.0559 -1077.2999 -440.5448 14.4100 11.3337 66.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3185376 4.205E-9 3.794E-5 2.0817624,-9.2861663,7.204404,0.518401,18.3100572,1.1570116 C01 [X(C10H12N3O3P1S2)] 2.287697 0.383918 -0.0231011 -0.000036417 0.000007782 -0.000048215 -0.000057095 -0.000006276 0.000018439 0.000122538 -0.000003784 -0.000083008 -0.000028014 0.000035672 0.000035587 -0.000063951 0.000145597 0.000061334 0.000022819 -0.000088553 0.000034095 -0.000052995 0.000019580 0.000010007 -0.000052072 0.000038860 0.000010641 -0.000010544 -0.000058089 -0.000005709 0.000050830 -0.000047277 -0.000057966 0.000083366 0.000011454 -0.000027192 0.000061257 0.000036380 0.000023305 0.000044860 0.000067376 -0.000012747 -0.000022114 -0.000000453 0.000042574 -0.000036587 -0.000029079 -0.000025922 -0.000005172 -0.000041626 0.000024947 -0.000029483 0.000013100 -0.000001987 0.000008299 -0.000015326 -0.000003778 0.000008072 0.000007583 -0.000020808 -0.000009907 -0.000024989 0.000017625 0.000012757 -0.000058170 0.000036348 -0.000001834 -0.000016029 -0.000000526 -0.000003789 0.000010217 0.000018354 0.000001634 -0.000016318 0.000009961 -0.000013769 -0.000006105 0.000011118 0.000011010 -0.000009355 -0.000011566 0.000008016 0.000001248 -0.000008335 0.000010618 -0.000003842 0.000010480 -0.000013970 -0.000006318 -0.000010594 0.000011512 0.000057452 -0.000028359 -0.000019878 -0.000020714 -0.000018102 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9572,-1.4153,-.9969;-3.857,.2332,1.206;-2.2229,.3544,.153;-2.0552,1.5945,-.8545;-.838,.5933,.9385;1.0619,1.3057,-1.5959;.7822,-.9273,-1.14;1.1612,-2.1065,-.5565;2.1221,-2.1384,.2575;2.4904,.2679,.0095;-.4112,-1.0432,-1.9591;1.4115,.3163,-.9675;2.8045,-.9712,.5942;3.1954,1.4186,.3813;3.8297,-1.0611,1.548;4.2025,1.3231,1.3287;4.5188,.0836,1.9108;-3.0816,1.9246,-1.8259;-.4704,-.207,2.0925;-.5352,-.1244,-2.5236;-.31,-1.8889,-2.6382;2.9398,2.3673,-.0738;4.0592,-2.0256,1.985;4.7506,2.2102,1.624;5.3098,.0244,2.6494;-3.9759,2.29,-1.3183;-3.324,1.0559,-2.4424;-2.6522,2.7103,-2.4444;-.4845,-1.2707,1.8457;-1.1483,-.0023,2.9226;.5404,.1025,2.3489; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Azinphos-methyl CONF46 octanol EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9572,-1.4153,-.9969;-3.857,.2332,1.206;-2.2229,.3544,.153;-2.0552,1.5945,-.8545;-.838,.5933,.9385;1.0619,1.3057,-1.5959;.7822,-.9273,-1.14;1.1612,-2.1065,-.5565;2.1221,-2.1384,.2575;2.4904,.2679,.0095;-.4112,-1.0432,-1.9591;1.4115,.3163,-.9675;2.8045,-.9712,.5942;3.1954,1.4186,.3813;3.8297,-1.0611,1.548;4.2025,1.3231,1.3287;4.5188,.0836,1.9108;-3.0816,1.9246,-1.8259;-.4704,-.207,2.0925;-.5352,-.1244,-2.5236;-.31,-1.8889,-2.6382;2.9398,2.3673,-.0738;4.0592,-2.0256,1.985;4.7506,2.2102,1.624;5.3098,.0244,2.6494;-3.9759,2.29,-1.3183;-3.324,1.0559,-2.4424;-2.6522,2.7103,-2.4444;-.4845,-1.2707,1.8457;-1.1483,-.0023,2.9226;.5404,.1025,2.3489; Optimization Azinphos-methyl CONF46 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 4 5 18 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.127 1.8586 1.9478 1.6066 1.61 1.4512 1.4516 1.2231 1.3692 1.452 1.4044 1.2596 1.3934 1.4563 1.4056 1.3998 1.0854 1.0893 1.4031 1.3859 1.0828 1.3844 1.0835 1.4054 1.0838 1.0839 1.0913 1.0924 1.0882 1.0921 1.0911 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 6 6 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 4 4 4 26 26 27 5 5 5 29 29 30 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 11 11 11 11 11 11 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 11 2 4 5 4 5 5 18 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.5456 110.2013 106.8685 106.2454 118.3342 117.8462 95.8332 121.4346 121.5945 113.5272 125.8888 120.5473 120.5564 120.5641 118.2899 121.5997 120.1054 114.0531 110.0987 104.1564 108.6467 109.7103 110.0935 121.6718 125.6885 112.6389 121.9011 117.933 120.1658 119.3976 119.32 121.2818 119.2618 119.074 121.6638 120.4945 119.8212 119.6843 120.5737 119.7826 119.6437 110.1451 110.7212 105.4038 110.2949 110.2391 109.9353 110.7322 110.128 105.4205 110.2787 110.0232 110.1579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 4 4 4 5 5 5 18 18 18 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 20 21 18 18 18 19 19 19 26 27 28 29 30 31 9 9 1 20 21 1 20 21 6 10 6 10 13 10 15 6 7 6 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 177.464 47.6697 -53.8073 66.377 -56.0459 -174.0534 73.2292 -51.7629 -177.8155 -75.3303 48.7751 175.1832 68.1307 -54.1304 -172.9693 55.4829 -66.7536 174.4419 -174.8993 2.8905 67.121 -169.6643 -49.2637 -110.7999 12.4147 132.8154 175.0816 -4.6157 -7.2715 173.0313 0.9507 -2.5187 177.4068 -176.9031 2.7797 3.9085 -176.4087 0.4336 -179.4904 179.6345 -0.2894 179.1625 -0.5457 -0.0114 -179.7197 -179.4993 0.2702 0.4276 -179.8029 0.1711 -179.8029 179.8735 -0.1005 -0.2696 179.7819 179.967 0.0186 -0.0299 179.9186 179.9441 -0.1074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00244 0.00346 0.00679 0.00760 0.01042 0.01147 0.01368 0.01661 0.01796 0.01953 0.02152 0.02413 0.02558 0.02653 0.02758 0.02791 0.03298 0.04712 0.04836 0.05395 0.07572 0.08367 0.08380 0.08394 0.08410 0.08951 0.10510 0.10539 0.10820 0.10826 0.11179 0.12095 0.12240 0.12334 0.12704 0.13427 0.13826 0.14253 0.14922 0.15510 0.16475 0.17872 0.18724 0.18807 0.18939 0.18978 0.19165 0.19239 0.19518 0.20462 0.21351 0.22671 0.23267 0.25468 0.26400 0.27337 0.28453 0.29355 0.30415 0.32026 0.33641 0.33715 0.34213 0.34278 0.34349 0.34520 0.34991 0.35122 0.35450 0.35712 0.35864 0.35937 0.36143 0.36432 0.36609 0.38272 0.39191 0.40405 0.41818 0.42964 0.45276 0.46813 0.50375 0.60746 0.76848 1.33107 Angle between quadratic step and forces= 71.67 degrees. 1 2 3 0.01366388 0.00005451 0.00000000 0.00003580 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 4.01950 3.51231 3.68075 3.03610 3.04252 2.74231 2.74315 2.31138 2.58749 2.74395 2.65392 2.38039 2.63311 2.75206 2.65629 2.64531 2.05115 2.05852 2.65157 2.61895 2.04619 2.61620 2.04752 2.65587 2.04807 2.04827 2.06234 2.06442 2.05632 2.06369 2.06190 2.05565 1.78976 1.92338 1.86521 1.85433 2.06532 2.05680 1.67260 2.11943 2.12222 1.98142 2.19717 2.10395 2.10411 2.10424 2.06455 2.12232 2.09623 1.99060 1.92158 1.81787 1.89624 1.91481 1.92149 2.12357 2.19368 1.96592 2.12758 2.05832 2.09729 2.08388 2.08253 2.11677 2.08151 2.07823 2.12343 2.10302 2.09127 2.08889 2.10441 2.09060 2.08818 1.92240 1.93245 1.83964 1.92501 1.92404 1.91873 1.93264 1.92210 1.83994 1.92473 1.92027 1.92262 3.09733 0.83199 -0.93911 1.15850 -0.97819 -3.03780 1.27809 -0.90343 -3.10347 -1.31476 0.85129 3.05752 1.18910 -0.94475 -3.01888 0.96836 -1.16507 3.04459 -3.05257 0.05045 1.17148 -2.96120 -0.85981 -1.93382 0.21668 2.31807 3.05575 -0.08056 -0.12691 3.01997 0.01659 -0.04396 3.09633 -3.08754 0.04851 0.06822 -3.07891 0.00757 -3.13270 3.13521 -0.00505 3.12698 -0.00952 -0.00020 -3.13670 -3.13285 0.00472 0.00746 -3.13815 0.00299 -3.13815 3.13938 -0.00175 -0.00471 3.13779 3.14102 0.00032 -0.00052 3.14017 3.14062 -0.00187 0.00009 0.00002 0.00006 -0.00008 -0.00003 -0.00004 -0.00006 -0.00009 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00034 -0.00011 0.00007 0.00017 -0.00005 0.00002 -0.00007 -0.00015 -0.00000 -0.00019 -0.00001 0.00021 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00012 -0.00010 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00005 0.00001 0.00004 -0.00000 0.00001 0.00010 0.00018 0.00017 0.00020 0.00009 0.00006 -0.00010 0.00002 0.00007 0.00003 0.00004 -0.00006 -0.00002 -0.00001 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00007 -0.00004 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00005 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00007 0.00042 0.00023 -0.00014 0.00020 0.00021 -0.00015 0.00005 -0.00022 -0.00002 -0.00007 0.00011 -0.00001 -0.00007 -0.00001 -0.00006 0.00002 -0.00015 -0.00000 -0.00001 -0.00002 -0.00004 -0.00010 -0.00002 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0.00308 -0.00011 0.00063 -0.00008 -0.00200 -0.00134 0.00017 0.00083 0.00018 0.00091 -0.00196 -0.00123 -0.00132 -0.00126 0.00089 0.00095 0.00149 0.00104 0.00079 0.00033 -0.00013 0.00004 -0.00019 -0.00002 -0.00002 -0.00029 0.00044 0.00017 -0.00031 -0.00004 -0.00048 -0.00021 4.01941 3.51225 3.68117 3.03633 3.04239 2.74251 2.74337 2.31122 2.58754 2.74373 2.65390 2.38032 2.63323 2.75205 2.65622 2.64530 2.05108 2.05855 2.65142 2.61895 2.04618 2.61618 2.04748 2.65577 2.04805 2.04825 2.06234 2.06441 2.05624 2.06376 2.06179 2.05554 1.79066 1.92232 1.86576 1.85554 2.06482 2.05645 1.67317 2.11785 2.12133 1.98083 2.19729 2.10446 2.10414 2.10415 2.06460 2.12228 2.09619 1.99023 1.92171 1.81758 1.89689 1.91420 1.92196 2.12349 2.19382 1.96587 2.12764 2.05817 2.09737 2.08385 2.08244 2.11689 2.08146 2.07837 2.12335 2.10303 2.09132 2.08883 2.10443 2.09058 2.08818 1.92271 1.93201 1.83950 1.92513 1.92394 1.91895 1.93277 1.92155 1.84004 1.92516 1.92007 1.92267 3.10190 0.83754 -0.93485 1.16389 -0.97348 -3.03354 1.28300 -0.89719 -3.09694 -1.31105 0.85435 3.06019 1.17512 -0.95881 -3.03289 0.95996 -1.17373 3.03609 -3.05494 0.04913 1.17386 -2.95843 -0.85643 -1.93242 0.21848 2.32047 3.05837 -0.07857 -0.12320 3.02305 0.01648 -0.04333 3.09625 -3.08954 0.04717 0.06839 -3.07808 0.00775 -3.13179 3.13326 -0.00628 3.12566 -0.01078 0.00069 -3.13575 -3.13137 0.00575 0.00825 -3.13782 0.00286 -3.13811 3.13919 -0.00178 -0.00473 3.13749 3.14146 0.00050 -0.00083 3.14013 3.14014 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000060 0.066667 0.013658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.954840e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1978.7961998277 31 31 31 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 -0.0393231274 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.343554 0.000000 2.127029 1.947770 0.000000 3.014762 3.057049 1.606634 0.000000 3.005418 3.052155 1.610035 2.387317 0.000000 4.108195 5.761648 3.841047 3.217054 3.246623 0.000000 2.786202 5.326619 3.513571 3.806842 3.042611 2.296125 0.000000 3.224337 5.810608 4.244002 4.912450 3.677037 3.568398 1.369239 0.000000 4.328603 6.501835 5.010385 5.711531 4.085106 4.052307 2.283685 1.259649 0.000000 4.860732 6.459271 4.716284 4.813446 3.470883 2.386471 2.380702 2.779318 2.446924 0.000000 1.858637 4.849817 3.113883 3.298547 3.355031 2.796218 1.452038 2.360198 3.539791 3.743429 0.000000 3.787806 5.699867 3.803432 3.696614 2.961414 1.223128 1.404394 2.470154 2.833953 1.456328 2.480648 0.000000 5.040100 6.797131 5.217956 5.683233 3.979215 3.608020 2.664443 2.305050 1.393384 1.405648 4.106714 2.457051 0.000000 6.039869 7.198783 5.526627 5.397038 4.154554 2.911112 3.693439 4.176583 3.717524 1.399839 4.954354 2.493360 2.430914 0.000000 6.331645 7.802387 6.370529 6.888895 4.989546 4.811136 4.065796 3.555595 2.396259 2.434519 5.503177 3.751361 1.403148 2.812891 0.000000 7.130779 8.133761 6.603517 6.633178 5.107946 4.291522 4.780875 4.956272 4.178200 2.405167 6.139552 3.751725 2.785201 1.385890 2.423066 0.000000 7.255266 8.406709 6.972350 7.290237 5.468091 5.073546 4.928603 4.707072 3.662610 2.786230 6.367857 4.241899 2.405107 2.423370 1.384434 1.405426 0.000000 3.620268 3.557379 2.668154 1.451170 3.801087 4.195703 4.851009 5.988546 6.922914 6.095915 3.994540 4.848834 6.992048 6.672998 8.250043 7.960564 8.667032 0.000000 3.635216 3.528294 2.673627 3.800293 1.451614 4.270897 3.540778 3.645182 3.717364 3.651081 4.137407 3.630295 3.681584 4.359915 4.417744 4.975930 5.000903 5.168753 0.000000 2.453401 5.007198 3.200233 2.837418 3.548652 2.335901 2.072290 3.267449 4.341865 3.965453 1.085419 2.530893 4.646663 4.973674 6.042164 6.275420 6.726783 3.342010 4.617281 0.000000 2.373077 5.644667 4.059783 4.285018 4.385496 3.629530 2.088532 2.558399 3.789718 4.416324 1.089323 3.258462 4.581531 5.687263 5.945272 6.812831 6.920998 4.783722 5.023329 1.782463 0.000000 6.256262 7.238057 5.545951 5.114446 4.294644 2.640227 4.080007 4.838511 4.591292 2.148600 5.139542 2.709432 3.407349 1.082798 3.895622 2.156745 3.412751 6.286758 4.790526 4.928112 5.937380 0.000000 6.742457 8.268925 6.963153 7.652106 5.651206 5.736277 4.659490 3.855328 2.597961 3.409383 6.041945 4.605675 2.149502 3.896239 1.083501 3.415417 2.159970 9.006543 4.882217 6.711968 6.362544 4.978891 0.000000 8.062686 8.841599 7.364635 7.269202 5.858027 4.979224 5.764666 6.022564 5.261809 3.389319 7.075752 4.631616 3.868945 2.142237 3.399262 1.083790 2.158344 8.563060 5.772391 7.112833 7.783152 2.487138 4.307027 0.000000 8.256969 9.282137 7.942513 8.305846 6.406758 6.140824 5.980374 5.659420 4.534414 3.870072 7.423452 5.325788 3.389936 3.399770 2.140606 2.157997 1.083896 9.698183 5.811593 7.806822 7.949923 4.303660 2.491651 2.478243 0.000000 4.231727 3.258365 2.997409 2.094708 4.221240 5.140545 5.746498 6.804403 7.699332 6.904001 4.922180 5.748296 7.763223 7.421372 8.965108 8.650308 9.351754 1.091345 5.491580 4.372680 5.713483 7.027286 9.700492 9.209541 10.348963 0.000000 3.172468 3.777859 2.905275 2.102660 4.221961 4.473748 4.742349 5.803003 6.866790 6.359222 3.622726 5.014695 7.133633 7.113926 8.460502 8.422582 9.022436 1.092446 5.504861 3.029332 4.218320 6.823892 9.143795 9.114076 10.076365 1.792074 0.000000 4.427030 4.573056 3.532839 2.031960 4.383739 4.060443 5.169952 6.427141 7.321478 6.199466 4.398434 4.942286 7.249992 6.621809 8.495742 7.946523 8.791482 1.088156 5.818421 3.538861 5.164879 6.083471 9.332273 8.461872 9.826225 1.787949 1.785540 0.000000 3.204641 3.747609 2.920279 4.238836 2.102886 4.568761 3.261423 3.029393 3.173273 3.819484 3.812259 3.745314 3.531796 4.787322 4.329500 5.381662 5.183706 5.516810 1.092059 4.517393 4.529620 5.352110 4.608075 6.290580 5.991455 5.905867 5.644771 6.241113 0.000000 4.244201 3.215534 2.992201 4.199978 2.094702 5.197433 4.592115 4.676032 4.728754 4.668941 5.045583 4.667688 4.688809 5.229259 5.271650 5.738265 5.757295 5.477215 1.091109 5.481984 5.931639 5.595203 5.664824 6.432582 6.463934 5.588965 5.885386 6.198809 1.791387 0.000000 4.442555 4.545443 3.538643 4.384752 2.032303 4.157122 3.645799 3.702213 3.449294 3.049993 4.558210 3.435597 3.059098 3.557046 3.579722 3.992619 4.002418 5.819676 1.087804 4.995007 5.436925 4.093390 4.128305 4.763716 4.779480 6.215440 6.228966 6.322148 1.785894 1.786582 0.000000 C10H12N3O3PS2 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0141,1.3715,.9773;3.6314,-1.5547,.9492;2.2125,-.5452,.0767;2.3103,-.3073,-1.5093;.7364,-1.1877,.055;-.6494,.8072,-2.0992;-.6177,1.5369,.0776;-1.1766,1.6872,1.3185;-2.2609,1.1142,1.6062;-2.4019,.1279,-.6287;.685,2.1653,-.0513;-1.1728,.8185,-.9938;-2.9017,.301,.6736;-3.0721,-.7043,-1.5331;-4.0771,-.3544,1.0707;-4.2291,-1.3531,-1.1317;-4.7305,-1.1774,.1694;3.5077,.2394,-2.1201;.1205,-1.7189,1.2574;.9707,2.1601,-1.0985;.6374,3.1888,.3185;-2.6734,-.8321,-2.5317;-4.4483,-.2058,2.0778;-4.7517,-2.0015,-1.8253;-5.6372,-1.6905,.4684;4.328,-.4765,-2.0457;3.7855,1.1846,-1.6479;3.2487,.408,-3.1635;.0969,-.9636,2.0458;.6616,-2.6034,1.5971;-.8933,-1.9876,.9686; 0.5778119 0.1956054 0.1927718 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= 514 RedAO= T EigKep= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.37D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31853758809 -1916.31853758806 0.000000000026 -1916.31853759 2 1.911572481764e+03 -8.481125591084e+03 2.674475865356e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.68D-14 1.04D-09 XBig12= 3.06D+02 7.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.68D-14 1.04D-09 XBig12= 6.64D+01 1.07D+00. 93 vectors produced by pass 2 Test12= 3.68D-14 1.04D-09 XBig12= 6.27D-01 6.86D-02. 93 vectors produced by pass 3 Test12= 3.68D-14 1.04D-09 XBig12= 4.25D-03 7.94D-03. 93 vectors produced by pass 4 Test12= 3.68D-14 1.04D-09 XBig12= 2.12D-05 4.76D-04. 88 vectors produced by pass 5 Test12= 3.68D-14 1.04D-09 XBig12= 4.59D-08 1.54D-05. 42 vectors produced by pass 6 Test12= 3.68D-14 1.04D-09 XBig12= 6.83D-11 6.20D-07. 3 vectors produced by pass 7 Test12= 3.68D-14 1.04D-09 XBig12= 9.19D-14 2.98D-08. 3 vectors produced by pass 8 Test12= 3.68D-14 1.04D-09 XBig12= 1.23D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 601 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.318 38.296 264.303 -7.766 11.371 279.383 384.072 43.714 315.513 -4.796 20.419 346.473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18651.600S 2024-09-20T03:23:14.000 -88.87190 -88.82009 -77.20015 -19.16987 -19.16960 -19.12019 -14.42175 -14.41707 -14.37769 -10.30833 -10.25704 -10.23704 -10.22828 -10.22786 -10.21327 -10.19909 -10.19871 -10.19788 -10.19743 -7.95845 -7.90795 -6.68243 -5.92218 -5.91842 -5.91241 -5.87229 -5.86466 -5.86449 -4.84439 -4.84432 -4.84252 -1.11418 -1.09243 -1.06263 -1.04944 -0.96099 -0.89092 -0.81379 -0.80791 -0.78687 -0.76322 -0.72149 -0.71344 -0.70090 -0.69795 -0.66029 -0.62947 -0.59268 -0.57684 -0.55238 -0.52578 -0.52398 -0.51296 -0.50168 -0.48901 -0.48055 -0.47202 -0.46497 -0.45986 -0.45316 -0.45190 -0.44728 -0.44302 -0.41841 -0.40805 -0.40341 -0.39144 -0.38521 -0.38262 -0.37068 -0.36700 -0.34841 -0.32806 -0.31315 -0.31245 -0.30676 -0.28353 -0.28307 -0.27515 -0.26584 -0.25668 -0.25510 -0.08832 -0.06907 -0.02137 -0.00849 -0.00755 0.00375 0.00907 0.01228 0.01855 0.02089 0.02360 0.03108 0.03460 0.03938 0.04354 0.04795 0.05243 0.05528 0.05976 0.06265 0.06414 0.06973 0.07543 0.07901 0.08271 0.08485 0.08706 0.09278 0.09388 0.10154 0.10471 0.10700 0.10980 0.11342 0.11791 0.12092 0.12691 0.13066 0.13269 0.13688 0.14242 0.14459 0.14892 0.14977 0.15320 0.15618 0.16180 0.16241 0.16300 0.16939 0.17460 0.17652 0.17938 0.18885 0.18957 0.19220 0.19565 0.19781 0.20219 0.20435 0.20524 0.20973 0.21591 0.21761 0.22021 0.22270 0.22595 0.23251 0.23338 0.23591 0.24175 0.24346 0.24737 0.25126 0.25469 0.25841 0.26168 0.26753 0.27063 0.27308 0.27702 0.27974 0.28030 0.28863 0.29176 0.29545 0.30164 0.30364 0.30947 0.31278 0.31486 0.32186 0.32527 0.33225 0.33590 0.33915 0.34118 0.34274 0.34893 0.35381 0.35897 0.36318 0.36826 0.37010 0.37809 0.38526 0.38838 0.39123 0.39919 0.41023 0.41638 0.42044 0.43141 0.44106 0.44798 0.46984 0.47452 0.48288 0.48491 0.49305 0.50129 0.51384 0.52129 0.52622 0.53899 0.54207 0.54680 0.55729 0.56245 0.56638 0.58001 0.58404 0.58955 0.60139 0.60695 0.61454 0.62000 0.63110 0.63646 0.64707 0.65307 0.66046 0.66875 0.68093 0.68870 0.69295 0.69542 0.70104 0.70979 0.71355 0.71799 0.71956 0.72930 0.73675 0.73903 0.74613 0.76258 0.76972 0.77254 0.78210 0.80427 0.81024 0.81875 0.82730 0.82878 0.83161 0.84722 0.85372 0.85438 0.85875 0.86715 0.87722 0.88304 0.88508 0.89096 0.90132 0.90786 0.91980 0.92567 0.93368 0.93433 0.95572 0.95778 0.96649 0.97471 0.98194 0.98354 0.99654 1.00717 1.01721 1.03223 1.03899 1.05200 1.06002 1.06831 1.07413 1.08255 1.09115 1.09128 1.09589 1.10381 1.13188 1.13910 1.15368 1.17764 1.18785 1.18942 1.20853 1.21889 1.23004 1.24018 1.25831 1.26691 1.28156 1.29093 1.30438 1.31920 1.35308 1.36457 1.37442 1.41008 1.42307 1.44261 1.44681 1.45698 1.47240 1.49216 1.50000 1.51910 1.52591 1.53323 1.53923 1.54128 1.54967 1.55690 1.56331 1.57982 1.58356 1.59105 1.60757 1.61702 1.62586 1.63966 1.64585 1.65466 1.65988 1.67818 1.68140 1.69036 1.70010 1.70630 1.71430 1.71793 1.73142 1.73595 1.74251 1.74950 1.75871 1.76906 1.77321 1.79126 1.80583 1.81463 1.83555 1.85659 1.87201 1.88469 1.88809 1.90921 1.91092 1.91500 1.92156 1.93267 1.94986 1.95238 1.95701 1.96949 1.98032 1.99176 2.00619 2.02628 2.03104 2.05127 2.06207 2.07991 2.08435 2.11638 2.14523 2.15625 2.17203 2.19624 2.20352 2.20963 2.26018 2.27988 2.30154 2.31257 2.34062 2.34913 2.40303 2.41665 2.42401 2.44495 2.46205 2.46799 2.47965 2.48988 2.49676 2.52482 2.53078 2.53831 2.55094 2.58146 2.58934 2.60177 2.60801 2.62803 2.65355 2.66626 2.68895 2.70766 2.73424 2.74286 2.74709 2.75517 2.76139 2.76698 2.77151 2.78315 2.79302 2.79706 2.81027 2.81940 2.84877 2.86145 2.86666 2.88284 2.90401 2.91792 2.92839 2.93356 2.94199 2.95222 2.97734 2.98581 2.99282 3.03249 3.05434 3.07862 3.08356 3.11998 3.17255 3.19106 3.20835 3.22575 3.28286 3.31838 3.35028 3.36294 3.39329 3.40275 3.43794 3.46385 3.53345 3.54593 3.61268 3.63461 3.68486 3.77294 3.78389 3.79087 3.80444 3.81190 3.83712 3.85709 3.92475 3.94907 4.00347 4.01291 4.02301 4.03372 4.04983 4.07425 4.16268 4.20610 4.31625 4.58424 4.82644 4.85895 4.92063 5.04863 5.09076 5.09225 5.10858 5.19259 5.25045 5.44055 5.50059 5.67408 5.84128 7.15488 7.93592 7.96723 13.90783 13.96364 14.02712 17.34284 17.35737 17.36211 17.43215 17.47097 17.50935 23.60329 23.84128 23.89734 23.91186 23.92390 23.93409 23.95155 24.02985 24.08607 24.17103 35.43416 35.49228 35.68569 49.88411 49.91500 50.06474 163.28135 189.12961 189.16095 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.304815 -0.200940 -0.335113 -0.075309 -0.073261 -0.339080 0.310451 -0.206368 0.090006 1.475511 -0.523711 -0.346195 -0.604277 -0.494710 -0.200154 -0.194801 -0.190291 -0.359278 -0.471289 0.262528 0.249874 0.177104 0.175293 0.176510 0.176986 0.201125 0.195967 0.195520 0.203576 0.209731 0.209781 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O N N N C C C C C C C C C C 0.304815 -0.200940 -0.335113 -0.075309 -0.073261 -0.339080 0.310451 -0.206368 0.090006 1.475511 -0.011310 -0.346195 -0.604277 -0.317606 -0.024861 -0.018291 -0.013305 0.233333 0.151800 -0.00000 -2.21587842e+00 6.81803198e-02 -6.83167973e-01 3.51317578e+02 3.82955367e+01 2.64303446e+02 -7.76596039e+00 1.13713592e+01 2.79382654e+02 -20.7505 -17.8605 -8.9516 0.0007 0.0012 0.0014 29.8977 38.1211 60.8383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7539 37.3953 60.6980 69.9148 95.8734 104.7048 116.0616 133.2897 136.2596 161.7915 169.3070 185.7594 197.4667 229.4438 242.2743 255.9551 281.9522 325.2161 351.0102 376.2169 387.5451 410.4865 432.9893 452.9119 464.5692 487.4225 507.7920 564.1279 599.9852 615.5819 634.4543 669.3552 700.0594 714.7421 772.3313 783.6495 785.1958 793.0544 800.4133 873.5209 900.3786 908.9451 989.3686 996.0916 998.1274 1023.2789 1049.4871 1060.2954 1063.7868 1131.3971 1169.2737 1174.1908 1177.8827 1188.6920 1193.0866 1203.0800 1242.6552 1283.5560 1312.8152 1319.0904 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0.1754 0.6192 0.4675 0.3640 0.4781 0.6474 0.3779 1.3242 0.7601 0.8527 1.1409 1.6669 1.7407 3.9177 1.2477 1.3691 1.1719 1.9707 3.0613 2.6870 1.2672 1.3947 0.9204 1.0415 0.6983 2.2695 4.0907 0.8031 6.3062 0.8215 1.3305 4.4056 2.4790 1.4647 1.0089 1.0174 1.0397 1.0939 1.1092 1.6591 2.9884 2.2230 1.7754 1.8552 1.5112 8.3528 1.3621 1.4310 1.4144 1.3512 1.3721 1.3687 3.3147 3.3959 1.4346 10.0657 11.0401 9.6653 20.8036 5.6198 5.6333 6.0362 6.3685 6.3859 6.4949 6.5089 6.4883 6.6108 6.5488 6.6161 6.6463 0.0730 3.3623 2.7385 2.5304 4.0101 3.5150 1.8405 0.2840 6.5125 1.4248 8.3589 9.0642 6.0632 5.5680 10.3834 0.6379 13.7055 8.6858 35.6043 1.2007 13.5040 0.8230 1.4647 90.8618 14.6936 2.1950 8.8958 29.3639 3.3500 342.4495 6.2408 16.2780 86.1613 8.9303 85.5284 52.2244 136.1642 213.2820 145.5325 21.5063 2.0533 107.5080 35.0529 3.5347 811.5789 0.0039 4.4347 77.6509 126.5874 6.3387 0.6163 2.6725 15.1709 22.0649 8.4499 45.2516 16.3454 161.5100 78.9428 108.7989 26.4867 59.7053 44.0831 2.8047 4.4536 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4592.51 4606.59 4615.00 0.224746 0.243758 0.244702 0.176275 -1916.093792 -1916.074780 -1916.073836 -1916.142263 152.960 69.592 144.017 0.000 0.000 0.000 0.889 2.981 43.157 0.889 2.981 33.955 151.183 63.631 66.904 1 0.593 1.985 6.211 2 0.594 1.982 5.393 3 0.597 1.973 4.434 4 0.598 1.968 4.156 5 0.603 1.952 3.537 6 0.605 1.945 3.365 7 0.608 1.936 3.165 8 0.613 1.920 2.898 9 0.614 1.917 2.856 10 0.622 1.889 2.529 11 0.625 1.880 2.443 12 0.632 1.859 2.270 13 0.637 1.843 2.157 14 0.652 1.796 1.883 15 0.658 1.776 1.786 16 0.666 1.753 1.689 17 0.681 1.707 1.522 18 0.709 1.625 1.284 19 0.728 1.573 1.162 20 0.747 1.521 1.054 21 0.756 1.497 1.010 22 0.775 1.447 0.925 23 0.794 1.398 0.849 24 0.811 1.354 0.787 25 0.822 1.329 0.753 26 0.843 1.278 0.690 27 0.863 1.233 0.639 28 0.920 1.109 0.516 29 0.958 1.032 0.450 30 0.975 0.999 0.424 0.830338e-81 -81.080745 -186.695315 0.197220e+23 22.294952 51.336023 0.636557e-96 -96.196162 -221.499850 1 0.836641e+01 0.922539 2.124225 2 0.553395e+01 0.743035 1.710902 3 0.340185e+01 0.531716 1.224321 4 0.294995e+01 0.469814 1.081787 5 0.214228e+01 0.330877 0.761872 6 0.195823e+01 0.291865 0.672043 7 0.176235e+01 0.246091 0.566646 8 0.152821e+01 0.184184 0.424099 9 0.149375e+01 0.174278 0.401291 10 0.124885e+01 0.096510 0.222223 11 0.119057e+01 0.075754 0.174429 12 0.107906e+01 0.033046 0.076091 13 0.101074e+01 0.004639 0.010681 14 0.858624e+00 -0.066197 -0.152424 15 0.808491e+00 -0.092325 -0.212586 16 0.760350e+00 -0.118987 -0.273977 17 0.681190e+00 -0.166732 -0.383914 18 0.576210e+00 -0.239419 -0.551283 19 0.525279e+00 -0.279610 -0.643826 20 0.481855e+00 -0.317084 -0.730112 21 0.464064e+00 -0.333422 -0.767733 22 0.430849e+00 -0.365675 -0.841999 23 0.401468e+00 -0.396349 -0.912627 24 0.377736e+00 -0.422812 -0.973560 25 0.364733e+00 -0.438025 -1.008591 26 0.340933e+00 -0.467332 -1.076071 27 0.321417e+00 -0.492932 -1.135017 28 0.274400e+00 -0.561616 -1.293168 29 0.248876e+00 -0.604017 -1.390802 30 0.238671e+00 -0.622200 -1.432667 0.151194e+08 7.179534 16.531489 1 0.888134e+01 0.948479 2.183953 2 0.605649e+01 0.782221 1.801131 3 0.393840e+01 0.595320 1.370775 4 0.349202e+01 0.543077 1.250480 5 0.269986e+01 0.431341 0.993199 6 0.252106e+01 0.401583 0.924679 7 0.233190e+01 0.367710 0.846684 8 0.210793e+01 0.323856 0.745706 9 0.207521e+01 0.317062 0.730063 10 0.184522e+01 0.266049 0.612601 11 0.179130e+01 0.253168 0.582940 12 0.168927e+01 0.227700 0.524299 13 0.162765e+01 0.211561 0.487136 14 0.149360e+01 0.174234 0.401188 15 0.145061e+01 0.161550 0.371984 16 0.141002e+01 0.149224 0.343602 17 0.134500e+01 0.128721 0.296392 18 0.126290e+01 0.101369 0.233411 19 0.122520e+01 0.088208 0.203106 20 0.119439e+01 0.077148 0.177640 21 0.118217e+01 0.072680 0.167351 22 0.116002e+01 0.064467 0.148440 23 0.114123e+01 0.057373 0.132107 24 0.112665e+01 0.051787 0.119245 25 0.111889e+01 0.048789 0.112341 26 0.110517e+01 0.043430 0.100002 27 0.109440e+01 0.039175 0.090204 28 0.107035e+01 0.029524 0.067983 29 0.105852e+01 0.024697 0.056867 30 0.105404e+01 0.022858 0.052634 0.100000e+01 0.000000 0.000000 0.221848e+09 8.346055 19.217501 0.587980e+07 6.769363 15.587033 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6322 0.1733 -1.7364 5.8963 -117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440 10.9544 0.5296 -11.4840 22.1209 -10.1556 -4.4440 -129.9045 24.0366 -26.3217 -12.1495 -22.7794 -62.5384 12.1615 -21.8799 -12.3195 -3.1227 -5328.9994 -1264.0464 -1257.6126 369.4255 -241.8391 70.8432 -17.2945 -67.1495 -7.4598 -1181.0559 -1077.2999 -440.5448 14.4100 11.3337 66.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1916.3185376 1.042E-9 3.794E-5 0.2247456 0.2437578 -1916.0747798 -1916.0738356 -1916.1422627 2.081763,-9.2861667,7.2044037,0.5184013,18.3100567,1.1570111 C01 [X(C10H12N3O3P1S2)] 2.287697 0.3839181 -0.0231012 -0.6624048 0.1669661 0.0917297 0.1782105 -0.3624049 -0.1625902 0.2837309 -0.2233418 -0.540239 -1.3064454 0.0607487 0.4577889 0.1528218 -0.5313669 -0.0553566 0.5977468 -0.0398835 -0.8877358 3.1177403 -0.0870702 -0.3651821 -0.5688947 2.2891557 0.0712998 -0.6872354 -0.0013615 2.7268774 -1.0579421 0.1328758 -0.1782213 0.3964947 -1.473789 0.6315379 -0.2586262 0.7181075 -1.5175742 -1.6516989 0.036447 -0.7146709 0.1120614 -0.8158034 0.0821433 -0.4298323 0.1179091 -1.4985266 -0.8309546 0.2624544 -0.348339 0.3867384 -1.5210077 0.8782185 -0.346614 0.6006861 -1.1158956 -0.840565 -0.4294418 -0.0143343 0.8124142 -1.154264 0.9965897 -0.6477674 -0.0775124 -0.519753 0.207596 -0.4960874 0.2977961 -1.2008077 0.2154553 -0.7967727 0.5795781 -0.5378779 0.278688 -0.5256323 0.3694197 -0.1289354 0.3054825 -0.1058815 0.2225099 -0.2592407 0.263349 -0.3684059 -0.3659015 0.2037106 -0.4041976 0.2804635 0.0712056 0.2389647 -0.4111917 0.2082343 -0.4179966 1.5245149 0.1025104 0.0446378 0.1827257 -0.0501414 -0.112257 0.2695521 0.0518718 0.3263211 1.0509653 -0.0083283 0.4880856 -0.1543401 2.1401938 -1.1122483 0.5559864 -0.5706023 1.2792987 0.3617256 0.1266759 0.0633353 -0.2955052 -0.0443884 -0.2505365 0.2315407 0.1648399 0.3239035 -0.2161207 -0.2085541 0.0326124 -0.0399903 -0.0505118 -0.0491067 -0.083743 -0.1938527 -0.1126667 -0.228321 -0.0852492 -0.0098529 -0.1600475 0.0654167 -0.1442234 -0.0431334 -0.1334824 -0.1266996 -0.0161115 0.2132277 0.0463032 0.0008571 0.0215038 0.0027472 0.1210924 0.1585836 -0.0947604 0.0535409 0.0111634 0.1690161 0.0808403 0.0315951 -0.0120335 0.1623842 -0.0300188 0.0231257 0.6477201 -0.3695153 0.4839703 -0.1508872 0.3854668 -0.1593023 0.3356196 -0.3107932 0.7518355 0.3742301 -0.1009725 0.1548441 -0.2665236 0.3942439 -0.3916428 0.3333335 -0.2157675 0.8355785 -0.0336776 -0.02409 0.0462737 0.0262178 0.1111133 0.0620457 0.0145405 0.0150266 0.1142771 -0.1329255 0.0457615 0.0775179 -0.0888801 0.1000861 -0.0520965 0.0318739 -0.0565647 0.058074 0.1474559 0.0325272 -0.035023 -0.0044623 0.0274924 0.033596 -0.0311569 0.0506225 0.1319888 0.1448527 0.005259 -0.0372286 0.0302193 0.0086971 0.0663196 -0.0493334 0.0443676 0.1318853 0.0900449 -0.0783409 -0.0574183 -0.0895597 -0.0049139 -0.0348999 -0.0596363 -0.0317418 0.1349785 0.0370526 0.0005598 -0.120948 0.0028179 0.1237007 0.0156682 -0.1263852 0.0139055 0.0593793 -0.0600581 0.1108628 -0.0279276 0.056648 0.0798456 -0.0068724 0.0826392 -0.0224626 -0.0093746 0.058764 0.0512043 -0.0660928 -0.0438957 -0.0457437 -0.1202784 -0.0501056 -0.02425 0.009041 0.0450472 -0.0507027 0.0200572 -0.0252823 0.0121924 0.1056819 -0.0139166 0.1030853 0.0149046 0.1120898 -0.0034153 -0.0151584 0.0509324 -0.0706502 0.0248544 -0.0527013 -0.0862154 0.0136248 0.0087481 0.0392372 0.1286658 0.0861861 0.0769624 -0.0012931 0.0147705 0.013547 -0.058285 -0.0533293 -0.0298437 -0.0791038 -0.0530551 0.0765401 0.0293333 -0.0637696 0.0315926 0.0541311 337.9400466|8.6246264|283.8450611|50.3226105|-2.6431206|273.2185702 -0.000036417 0.000007783 -0.000048213 -0.000057092 -0.000006274 0.000018438 0.000122532 -0.000003788 -0.000083006 -0.000028013 0.000035671 0.000035588 -0.000063950 0.000145599 0.000061333 0.000022819 -0.000088555 0.000034096 -0.000052994 0.000019578 0.000010003 -0.000052074 0.000038859 0.000010645 -0.000010545 -0.000058089 -0.000005707 0.000050828 -0.000047281 -0.000057969 0.000083367 0.000011457 -0.000027193 0.000061259 0.000036384 0.000023305 0.000044860 0.000067380 -0.000012749 -0.000022115 -0.000000452 0.000042574 -0.000036586 -0.000029081 -0.000025921 -0.000005172 -0.000041624 0.000024946 -0.000029483 0.000013100 -0.000001986 0.000008298 -0.000015324 -0.000003782 0.000008071 0.000007582 -0.000020807 -0.000009907 -0.000024989 0.000017625 0.000012757 -0.000058171 0.000036347 -0.000001834 -0.000016029 -0.000000526 -0.000003789 0.000010217 0.000018353 0.000001633 -0.000016318 0.000009962 -0.000013769 -0.000006105 0.000011118 0.000011011 -0.000009356 -0.000011566 0.000008016 0.000001249 -0.000008335 0.000010618 -0.000003843 0.000010481 -0.000013970 -0.000006318 -0.000010594 0.000011512 0.000057452 -0.000028359 -0.000019876 -0.000020713 -0.000018102 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9572,-1.4153,-.9969;-3.857,.2332,1.206;-2.2229,.3544,.153;-2.0552,1.5945,-.8545;-.838,.5933,.9385;1.0619,1.3057,-1.5959;.7822,-.9273,-1.14;1.1612,-2.1065,-.5565;2.1221,-2.1384,.2575;2.4904,.2679,.0095;-.4112,-1.0432,-1.9591;1.4115,.3163,-.9675;2.8045,-.9712,.5942;3.1954,1.4186,.3813;3.8297,-1.0611,1.548;4.2025,1.3231,1.3287;4.5188,.0836,1.9108;-3.0816,1.9246,-1.8259;-.4704,-.207,2.0925;-.5352,-.1244,-2.5236;-.31,-1.8889,-2.6382;2.9398,2.3673,-.0738;4.0592,-2.0256,1.985;4.7506,2.2102,1.624;5.3098,.0244,2.6494;-3.9759,2.29,-1.3183;-3.324,1.0559,-2.4424;-2.6522,2.7103,-2.4444;-.4845,-1.2707,1.8457;-1.1483,-.0023,2.9226;.5404,.1025,2.3489; Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9572,-1.4153,-.9969;-3.857,.2332,1.206;-2.2229,.3544,.153;-2.0552,1.5945,-.8545;-.838,.5933,.9385;1.0619,1.3057,-1.5959;.7822,-.9273,-1.14;1.1612,-2.1065,-.5565;2.1221,-2.1384,.2575;2.4904,.2679,.0095;-.4112,-1.0432,-1.9591;1.4115,.3163,-.9675;2.8045,-.9712,.5942;3.1954,1.4186,.3813;3.8297,-1.0611,1.548;4.2025,1.3231,1.3287;4.5188,.0836,1.9108;-3.0816,1.9246,-1.8259;-.4704,-.207,2.0925;-.5352,-.1244,-2.5236;-.31,-1.8889,-2.6382;2.9398,2.3673,-.0738;4.0592,-2.0256,1.985;4.7506,2.2102,1.624;5.3098,.0244,2.6494;-3.9759,2.29,-1.3183;-3.324,1.0559,-2.4424;-2.6522,2.7103,-2.4444;-.4845,-1.2707,1.8457;-1.1483,-.0023,2.9226;.5404,.1025,2.3489; 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 Azinphos-methyl CONF46 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1978.7961998277 31 31 31 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 -0.0393231274 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.343554 0.000000 2.127029 1.947770 0.000000 3.014762 3.057049 1.606634 0.000000 3.005418 3.052155 1.610035 2.387317 0.000000 4.108195 5.761648 3.841047 3.217054 3.246623 0.000000 2.786202 5.326619 3.513571 3.806842 3.042611 2.296125 0.000000 3.224337 5.810608 4.244002 4.912450 3.677037 3.568398 1.369239 0.000000 4.328603 6.501835 5.010385 5.711531 4.085106 4.052307 2.283685 1.259649 0.000000 4.860732 6.459271 4.716284 4.813446 3.470883 2.386471 2.380702 2.779318 2.446924 0.000000 1.858637 4.849817 3.113883 3.298547 3.355031 2.796218 1.452038 2.360198 3.539791 3.743429 0.000000 3.787806 5.699867 3.803432 3.696614 2.961414 1.223128 1.404394 2.470154 2.833953 1.456328 2.480648 0.000000 5.040100 6.797131 5.217956 5.683233 3.979215 3.608020 2.664443 2.305050 1.393384 1.405648 4.106714 2.457051 0.000000 6.039869 7.198783 5.526627 5.397038 4.154554 2.911112 3.693439 4.176583 3.717524 1.399839 4.954354 2.493360 2.430914 0.000000 6.331645 7.802387 6.370529 6.888895 4.989546 4.811136 4.065796 3.555595 2.396259 2.434519 5.503177 3.751361 1.403148 2.812891 0.000000 7.130779 8.133761 6.603517 6.633178 5.107946 4.291522 4.780875 4.956272 4.178200 2.405167 6.139552 3.751725 2.785201 1.385890 2.423066 0.000000 7.255266 8.406709 6.972350 7.290237 5.468091 5.073546 4.928603 4.707072 3.662610 2.786230 6.367857 4.241899 2.405107 2.423370 1.384434 1.405426 0.000000 3.620268 3.557379 2.668154 1.451170 3.801087 4.195703 4.851009 5.988546 6.922914 6.095915 3.994540 4.848834 6.992048 6.672998 8.250043 7.960564 8.667032 0.000000 3.635216 3.528294 2.673627 3.800293 1.451614 4.270897 3.540778 3.645182 3.717364 3.651081 4.137407 3.630295 3.681584 4.359915 4.417744 4.975930 5.000903 5.168753 0.000000 2.453401 5.007198 3.200233 2.837418 3.548652 2.335901 2.072290 3.267449 4.341865 3.965453 1.085419 2.530893 4.646663 4.973674 6.042164 6.275420 6.726783 3.342010 4.617281 0.000000 2.373077 5.644667 4.059783 4.285018 4.385496 3.629530 2.088532 2.558399 3.789718 4.416324 1.089323 3.258462 4.581531 5.687263 5.945272 6.812831 6.920998 4.783722 5.023329 1.782463 0.000000 6.256262 7.238057 5.545951 5.114446 4.294644 2.640227 4.080007 4.838511 4.591292 2.148600 5.139542 2.709432 3.407349 1.082798 3.895622 2.156745 3.412751 6.286758 4.790526 4.928112 5.937380 0.000000 6.742457 8.268925 6.963153 7.652106 5.651206 5.736277 4.659490 3.855328 2.597961 3.409383 6.041945 4.605675 2.149502 3.896239 1.083501 3.415417 2.159970 9.006543 4.882217 6.711968 6.362544 4.978891 0.000000 8.062686 8.841599 7.364635 7.269202 5.858027 4.979224 5.764666 6.022564 5.261809 3.389319 7.075752 4.631616 3.868945 2.142237 3.399262 1.083790 2.158344 8.563060 5.772391 7.112833 7.783152 2.487138 4.307027 0.000000 8.256969 9.282137 7.942513 8.305846 6.406758 6.140824 5.980374 5.659420 4.534414 3.870072 7.423452 5.325788 3.389936 3.399770 2.140606 2.157997 1.083896 9.698183 5.811593 7.806822 7.949923 4.303660 2.491651 2.478243 0.000000 4.231727 3.258365 2.997409 2.094708 4.221240 5.140545 5.746498 6.804403 7.699332 6.904001 4.922180 5.748296 7.763223 7.421372 8.965108 8.650308 9.351754 1.091345 5.491580 4.372680 5.713483 7.027286 9.700492 9.209541 10.348963 0.000000 3.172468 3.777859 2.905275 2.102660 4.221961 4.473748 4.742349 5.803003 6.866790 6.359222 3.622726 5.014695 7.133633 7.113926 8.460502 8.422582 9.022436 1.092446 5.504861 3.029332 4.218320 6.823892 9.143795 9.114076 10.076365 1.792074 0.000000 4.427030 4.573056 3.532839 2.031960 4.383739 4.060443 5.169952 6.427141 7.321478 6.199466 4.398434 4.942286 7.249992 6.621809 8.495742 7.946523 8.791482 1.088156 5.818421 3.538861 5.164879 6.083471 9.332273 8.461872 9.826225 1.787949 1.785540 0.000000 3.204641 3.747609 2.920279 4.238836 2.102886 4.568761 3.261423 3.029393 3.173273 3.819484 3.812259 3.745314 3.531796 4.787322 4.329500 5.381662 5.183706 5.516810 1.092059 4.517393 4.529620 5.352110 4.608075 6.290580 5.991455 5.905867 5.644771 6.241113 0.000000 4.244201 3.215534 2.992201 4.199978 2.094702 5.197433 4.592115 4.676032 4.728754 4.668941 5.045583 4.667688 4.688809 5.229259 5.271650 5.738265 5.757295 5.477215 1.091109 5.481984 5.931639 5.595203 5.664824 6.432582 6.463934 5.588965 5.885386 6.198809 1.791387 0.000000 4.442555 4.545443 3.538643 4.384752 2.032303 4.157122 3.645799 3.702213 3.449294 3.049993 4.558210 3.435597 3.059098 3.557046 3.579722 3.992619 4.002418 5.819676 1.087804 4.995007 5.436925 4.093390 4.128305 4.763716 4.779480 6.215440 6.228966 6.322148 1.785894 1.786582 0.000000 C10H12N3O3PS2 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0141,1.3715,.9773;3.6314,-1.5547,.9492;2.2125,-.5452,.0767;2.3103,-.3073,-1.5093;.7364,-1.1877,.055;-.6494,.8072,-2.0992;-.6177,1.5369,.0776;-1.1766,1.6872,1.3185;-2.2609,1.1142,1.6062;-2.4019,.1279,-.6287;.685,2.1653,-.0513;-1.1728,.8185,-.9938;-2.9017,.301,.6736;-3.0721,-.7043,-1.5331;-4.0771,-.3544,1.0707;-4.2291,-1.3531,-1.1317;-4.7305,-1.1774,.1694;3.5077,.2394,-2.1201;.1205,-1.7189,1.2574;.9707,2.1601,-1.0985;.6374,3.1888,.3185;-2.6734,-.8321,-2.5317;-4.4483,-.2058,2.0778;-4.7517,-2.0015,-1.8253;-5.6372,-1.6905,.4684;4.328,-.4765,-2.0457;3.7855,1.1846,-1.6479;3.2487,.408,-3.1635;.0969,-.9636,2.0458;.6616,-2.6034,1.5971;-.8933,-1.9876,.9686; 0.5778119 0.1956054 0.1927718 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= 514 RedAO= T EigKep= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.37D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31853758806 -1916.31853758802 0.000000000039 -1916.31853759 2 1.911572481720e+03 -8.481125590952e+03 2.674475865268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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. PT306.500S 2024-09-20T03:23:53.000 -88.87190 -88.82009 -77.20015 -19.16987 -19.16960 -19.12019 -14.42175 -14.41707 -14.37769 -10.30833 -10.25704 -10.23704 -10.22828 -10.22786 -10.21327 -10.19909 -10.19871 -10.19788 -10.19743 -7.95845 -7.90795 -6.68243 -5.92218 -5.91842 -5.91241 -5.87229 -5.86466 -5.86449 -4.84439 -4.84432 -4.84252 -1.11418 -1.09243 -1.06263 -1.04944 -0.96099 -0.89092 -0.81379 -0.80791 -0.78687 -0.76322 -0.72149 -0.71344 -0.70090 -0.69795 -0.66029 -0.62947 -0.59268 -0.57684 -0.55238 -0.52578 -0.52398 -0.51296 -0.50168 -0.48901 -0.48055 -0.47202 -0.46497 -0.45986 -0.45316 -0.45190 -0.44728 -0.44302 -0.41841 -0.40805 -0.40341 -0.39144 -0.38521 -0.38262 -0.37068 -0.36700 -0.34841 -0.32806 -0.31315 -0.31245 -0.30676 -0.28353 -0.28307 -0.27515 -0.26584 -0.25668 -0.25510 -0.08832 -0.06907 -0.02137 -0.00849 -0.00755 0.00375 0.00907 0.01228 0.01855 0.02089 0.02360 0.03108 0.03460 0.03938 0.04354 0.04795 0.05243 0.05528 0.05976 0.06265 0.06414 0.06973 0.07543 0.07901 0.08271 0.08485 0.08706 0.09278 0.09388 0.10154 0.10471 0.10700 0.10980 0.11342 0.11791 0.12092 0.12691 0.13066 0.13269 0.13688 0.14242 0.14459 0.14892 0.14977 0.15320 0.15618 0.16180 0.16241 0.16300 0.16939 0.17460 0.17652 0.17938 0.18885 0.18957 0.19220 0.19565 0.19781 0.20219 0.20435 0.20524 0.20973 0.21591 0.21761 0.22021 0.22270 0.22595 0.23251 0.23338 0.23591 0.24175 0.24346 0.24737 0.25126 0.25469 0.25841 0.26168 0.26753 0.27063 0.27308 0.27702 0.27974 0.28030 0.28863 0.29176 0.29545 0.30164 0.30364 0.30947 0.31278 0.31486 0.32186 0.32527 0.33225 0.33590 0.33915 0.34118 0.34274 0.34893 0.35381 0.35897 0.36318 0.36826 0.37010 0.37809 0.38526 0.38838 0.39123 0.39919 0.41023 0.41638 0.42044 0.43141 0.44106 0.44798 0.46984 0.47452 0.48288 0.48491 0.49305 0.50129 0.51384 0.52129 0.52622 0.53899 0.54207 0.54680 0.55729 0.56245 0.56638 0.58001 0.58404 0.58955 0.60139 0.60695 0.61454 0.62000 0.63110 0.63646 0.64707 0.65307 0.66046 0.66875 0.68093 0.68870 0.69295 0.69542 0.70104 0.70979 0.71355 0.71799 0.71956 0.72930 0.73675 0.73903 0.74613 0.76258 0.76972 0.77254 0.78210 0.80427 0.81024 0.81875 0.82730 0.82878 0.83161 0.84722 0.85372 0.85438 0.85875 0.86715 0.87722 0.88304 0.88508 0.89096 0.90132 0.90786 0.91980 0.92567 0.93368 0.93433 0.95572 0.95778 0.96649 0.97471 0.98194 0.98354 0.99654 1.00717 1.01721 1.03223 1.03899 1.05200 1.06002 1.06831 1.07413 1.08255 1.09115 1.09128 1.09589 1.10381 1.13188 1.13910 1.15368 1.17764 1.18785 1.18942 1.20853 1.21889 1.23004 1.24018 1.25831 1.26691 1.28156 1.29093 1.30438 1.31920 1.35308 1.36457 1.37442 1.41008 1.42307 1.44261 1.44681 1.45698 1.47240 1.49216 1.50000 1.51910 1.52591 1.53323 1.53923 1.54128 1.54967 1.55690 1.56331 1.57982 1.58356 1.59105 1.60757 1.61702 1.62586 1.63966 1.64585 1.65466 1.65988 1.67818 1.68140 1.69036 1.70010 1.70630 1.71430 1.71793 1.73142 1.73595 1.74251 1.74950 1.75871 1.76906 1.77321 1.79126 1.80583 1.81463 1.83555 1.85659 1.87201 1.88469 1.88809 1.90921 1.91092 1.91500 1.92156 1.93267 1.94986 1.95238 1.95701 1.96949 1.98032 1.99176 2.00619 2.02628 2.03104 2.05127 2.06207 2.07991 2.08435 2.11638 2.14523 2.15625 2.17203 2.19624 2.20352 2.20963 2.26018 2.27988 2.30154 2.31257 2.34062 2.34913 2.40303 2.41665 2.42401 2.44495 2.46205 2.46799 2.47965 2.48988 2.49676 2.52482 2.53078 2.53831 2.55094 2.58146 2.58934 2.60177 2.60801 2.62803 2.65355 2.66626 2.68895 2.70766 2.73424 2.74286 2.74709 2.75517 2.76139 2.76698 2.77151 2.78315 2.79302 2.79706 2.81027 2.81940 2.84877 2.86145 2.86666 2.88284 2.90401 2.91792 2.92839 2.93356 2.94199 2.95222 2.97734 2.98581 2.99282 3.03249 3.05434 3.07862 3.08356 3.11998 3.17255 3.19106 3.20835 3.22575 3.28286 3.31838 3.35028 3.36294 3.39329 3.40275 3.43794 3.46385 3.53345 3.54593 3.61268 3.63461 3.68486 3.77294 3.78389 3.79087 3.80444 3.81190 3.83712 3.85709 3.92475 3.94907 4.00347 4.01291 4.02301 4.03372 4.04983 4.07425 4.16268 4.20610 4.31625 4.58424 4.82644 4.85895 4.92063 5.04863 5.09076 5.09225 5.10858 5.19259 5.25045 5.44055 5.50059 5.67408 5.84128 7.15488 7.93592 7.96723 13.90783 13.96364 14.02712 17.34284 17.35737 17.36211 17.43215 17.47097 17.50935 23.60329 23.84128 23.89734 23.91186 23.92390 23.93409 23.95155 24.02985 24.08607 24.17103 35.43416 35.49228 35.68569 49.88411 49.91500 50.06474 163.28135 189.12961 189.16095 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.304815 -0.200940 -0.335113 -0.075309 -0.073261 -0.339080 0.310451 -0.206368 0.090006 1.475511 -0.523711 -0.346195 -0.604277 -0.494710 -0.200154 -0.194801 -0.190291 -0.359278 -0.471289 0.262528 0.249874 0.177104 0.175293 0.176510 0.176986 0.201125 0.195967 0.195520 0.203576 0.209731 0.209781 -0.00000 -5.6322 0.1733 -1.7364 5.8963 -117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440 10.9544 0.5296 -11.4840 22.1209 -10.1556 -4.4440 -129.9045 24.0366 -26.3217 -12.1495 -22.7794 -62.5384 12.1615 -21.8799 -12.3195 -3.1227 -5328.9994 -1264.0464 -1257.6126 369.4255 -241.8391 70.8432 -17.2945 -67.1495 -7.4598 -1181.0559 -1077.2999 -440.5448 14.4100 11.3337 66.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Azinphos-methyl CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3185376 RMSD=2.135e-10 Dipole=2.287697,0.3839181,-0.0231012 Quadrupole=2.0817628,-9.2861666,7.2044038,0.5184014,18.3100568,1.1570112 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.9572067656 -1.4152584979 -0.9968620966 0 -3.8570217966 0.2331966813 1.2060118641 0 -2.2229390634 0.3543539298 0.1529679622 0 -2.0552464805 1.5945461987 -0.8545418404 0 -0.8380085107 0.5932788262 0.9385215152 0 1.061854804 1.3057027551 -1.5959475031 0 0.782187062 -0.9272598272 -1.1400378794 0 1.1612210556 -2.1064870433 -0.5564526084 0 2.1220704859 -2.1384218844 0.257465741 0 2.4903700853 0.2678855964 0.0095192765 0 -0.4111847288 -1.0431514678 -1.9590901009 0 1.4115038964 0.3163311407 -0.967512389 0 2.8045163141 -0.9711987542 0.5941802419 0 3.195436728 1.4186173114 0.3813365301 0 3.829661134 -1.0610906031 1.5480263333 0 4.2024591391 1.3230563908 1.3286827774 0 4.5187577978 0.0835586843 1.9107676637 0 -3.0815698598 1.9246191856 -1.8259366388 0 -0.4703913989 -0.2069517304 2.0925018605 0 -0.5352376439 -0.1244076454 -2.523586229 0 -0.3099999273 -1.8888658307 -2.6381721359 0 2.9398329621 2.3672972573 -0.0737740245 0 4.0591608007 -2.0256433134 1.9849967743 0 4.7505776291 2.2101670833 1.6239804743 0 5.3098315793 0.024418745 2.6493708056 0 -3.975932862 2.2899960216 -1.3183453602 0 -3.3239737355 1.0559383268 -2.4424368797 0 -2.6522366761 2.71030144 -2.4443701175 0 -0.4845087405 -1.2706558309 1.8456679091 0 -1.1482674648 -0.0023456603 2.9226453756 0 0.540442512 0.1025183166 2.3489404893 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9572,-1.4153,-.9969;-3.857,.2332,1.206;-2.2229,.3544,.153;-2.0552,1.5945,-.8545;-.838,.5933,.9385;1.0619,1.3057,-1.5959;.7822,-.9273,-1.14;1.1612,-2.1065,-.5565;2.1221,-2.1384,.2575;2.4904,.2679,.0095;-.4112,-1.0432,-1.9591;1.4115,.3163,-.9675;2.8045,-.9712,.5942;3.1954,1.4186,.3813;3.8297,-1.0611,1.548;4.2025,1.3231,1.3287;4.5188,.0836,1.9108;-3.0816,1.9246,-1.8259;-.4704,-.207,2.0925;-.5352,-.1244,-2.5236;-.31,-1.8889,-2.6382;2.9398,2.3673,-.0738;4.0592,-2.0256,1.985;4.7506,2.2102,1.624;5.3098,.0244,2.6494;-3.9759,2.29,-1.3183;-3.324,1.0559,-2.4424;-2.6522,2.7103,-2.4444;-.4845,-1.2707,1.8457;-1.1483,-.0023,2.9226;.5404,.1025,2.3489; 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 Azinphos-methyl CONF46 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1978.7961998277 31 31 31 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 -0.0393231274 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.343554 0.000000 2.127029 1.947770 0.000000 3.014762 3.057049 1.606634 0.000000 3.005418 3.052155 1.610035 2.387317 0.000000 4.108195 5.761648 3.841047 3.217054 3.246623 0.000000 2.786202 5.326619 3.513571 3.806842 3.042611 2.296125 0.000000 3.224337 5.810608 4.244002 4.912450 3.677037 3.568398 1.369239 0.000000 4.328603 6.501835 5.010385 5.711531 4.085106 4.052307 2.283685 1.259649 0.000000 4.860732 6.459271 4.716284 4.813446 3.470883 2.386471 2.380702 2.779318 2.446924 0.000000 1.858637 4.849817 3.113883 3.298547 3.355031 2.796218 1.452038 2.360198 3.539791 3.743429 0.000000 3.787806 5.699867 3.803432 3.696614 2.961414 1.223128 1.404394 2.470154 2.833953 1.456328 2.480648 0.000000 5.040100 6.797131 5.217956 5.683233 3.979215 3.608020 2.664443 2.305050 1.393384 1.405648 4.106714 2.457051 0.000000 6.039869 7.198783 5.526627 5.397038 4.154554 2.911112 3.693439 4.176583 3.717524 1.399839 4.954354 2.493360 2.430914 0.000000 6.331645 7.802387 6.370529 6.888895 4.989546 4.811136 4.065796 3.555595 2.396259 2.434519 5.503177 3.751361 1.403148 2.812891 0.000000 7.130779 8.133761 6.603517 6.633178 5.107946 4.291522 4.780875 4.956272 4.178200 2.405167 6.139552 3.751725 2.785201 1.385890 2.423066 0.000000 7.255266 8.406709 6.972350 7.290237 5.468091 5.073546 4.928603 4.707072 3.662610 2.786230 6.367857 4.241899 2.405107 2.423370 1.384434 1.405426 0.000000 3.620268 3.557379 2.668154 1.451170 3.801087 4.195703 4.851009 5.988546 6.922914 6.095915 3.994540 4.848834 6.992048 6.672998 8.250043 7.960564 8.667032 0.000000 3.635216 3.528294 2.673627 3.800293 1.451614 4.270897 3.540778 3.645182 3.717364 3.651081 4.137407 3.630295 3.681584 4.359915 4.417744 4.975930 5.000903 5.168753 0.000000 2.453401 5.007198 3.200233 2.837418 3.548652 2.335901 2.072290 3.267449 4.341865 3.965453 1.085419 2.530893 4.646663 4.973674 6.042164 6.275420 6.726783 3.342010 4.617281 0.000000 2.373077 5.644667 4.059783 4.285018 4.385496 3.629530 2.088532 2.558399 3.789718 4.416324 1.089323 3.258462 4.581531 5.687263 5.945272 6.812831 6.920998 4.783722 5.023329 1.782463 0.000000 6.256262 7.238057 5.545951 5.114446 4.294644 2.640227 4.080007 4.838511 4.591292 2.148600 5.139542 2.709432 3.407349 1.082798 3.895622 2.156745 3.412751 6.286758 4.790526 4.928112 5.937380 0.000000 6.742457 8.268925 6.963153 7.652106 5.651206 5.736277 4.659490 3.855328 2.597961 3.409383 6.041945 4.605675 2.149502 3.896239 1.083501 3.415417 2.159970 9.006543 4.882217 6.711968 6.362544 4.978891 0.000000 8.062686 8.841599 7.364635 7.269202 5.858027 4.979224 5.764666 6.022564 5.261809 3.389319 7.075752 4.631616 3.868945 2.142237 3.399262 1.083790 2.158344 8.563060 5.772391 7.112833 7.783152 2.487138 4.307027 0.000000 8.256969 9.282137 7.942513 8.305846 6.406758 6.140824 5.980374 5.659420 4.534414 3.870072 7.423452 5.325788 3.389936 3.399770 2.140606 2.157997 1.083896 9.698183 5.811593 7.806822 7.949923 4.303660 2.491651 2.478243 0.000000 4.231727 3.258365 2.997409 2.094708 4.221240 5.140545 5.746498 6.804403 7.699332 6.904001 4.922180 5.748296 7.763223 7.421372 8.965108 8.650308 9.351754 1.091345 5.491580 4.372680 5.713483 7.027286 9.700492 9.209541 10.348963 0.000000 3.172468 3.777859 2.905275 2.102660 4.221961 4.473748 4.742349 5.803003 6.866790 6.359222 3.622726 5.014695 7.133633 7.113926 8.460502 8.422582 9.022436 1.092446 5.504861 3.029332 4.218320 6.823892 9.143795 9.114076 10.076365 1.792074 0.000000 4.427030 4.573056 3.532839 2.031960 4.383739 4.060443 5.169952 6.427141 7.321478 6.199466 4.398434 4.942286 7.249992 6.621809 8.495742 7.946523 8.791482 1.088156 5.818421 3.538861 5.164879 6.083471 9.332273 8.461872 9.826225 1.787949 1.785540 0.000000 3.204641 3.747609 2.920279 4.238836 2.102886 4.568761 3.261423 3.029393 3.173273 3.819484 3.812259 3.745314 3.531796 4.787322 4.329500 5.381662 5.183706 5.516810 1.092059 4.517393 4.529620 5.352110 4.608075 6.290580 5.991455 5.905867 5.644771 6.241113 0.000000 4.244201 3.215534 2.992201 4.199978 2.094702 5.197433 4.592115 4.676032 4.728754 4.668941 5.045583 4.667688 4.688809 5.229259 5.271650 5.738265 5.757295 5.477215 1.091109 5.481984 5.931639 5.595203 5.664824 6.432582 6.463934 5.588965 5.885386 6.198809 1.791387 0.000000 4.442555 4.545443 3.538643 4.384752 2.032303 4.157122 3.645799 3.702213 3.449294 3.049993 4.558210 3.435597 3.059098 3.557046 3.579722 3.992619 4.002418 5.819676 1.087804 4.995007 5.436925 4.093390 4.128305 4.763716 4.779480 6.215440 6.228966 6.322148 1.785894 1.786582 0.000000 C10H12N3O3PS2 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0141,1.3715,.9773;3.6314,-1.5547,.9492;2.2125,-.5452,.0767;2.3103,-.3073,-1.5093;.7364,-1.1877,.055;-.6494,.8072,-2.0992;-.6177,1.5369,.0776;-1.1766,1.6872,1.3185;-2.2609,1.1142,1.6062;-2.4019,.1279,-.6287;.685,2.1653,-.0513;-1.1728,.8185,-.9938;-2.9017,.301,.6736;-3.0721,-.7043,-1.5331;-4.0771,-.3544,1.0707;-4.2291,-1.3531,-1.1317;-4.7305,-1.1774,.1694;3.5077,.2394,-2.1201;.1205,-1.7189,1.2574;.9707,2.1601,-1.0985;.6374,3.1888,.3185;-2.6734,-.8321,-2.5317;-4.4483,-.2058,2.0778;-4.7517,-2.0015,-1.8253;-5.6372,-1.6905,.4684;4.328,-.4765,-2.0457;3.7855,1.1846,-1.6479;3.2487,.408,-3.1635;.0969,-.9636,2.0458;.6616,-2.6034,1.5971;-.8933,-1.9876,.9686; 0.5778119 0.1956054 0.1927718 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= 514 RedAO= T EigKep= 1.27D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 8.37D-07 NBFU= 513 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= 530 530 530 530 530 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.31853758806 -1916.31853759 1 1.911572481668e+03 -8.481125590840e+03 2.674475865207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549169023 LenY= 7548884401 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 3.8372 323.11 0.0039 0.000 79 83 0.62065 82 83 -0.30906 -1916.17752156 2 Singlet-A 3.9860 311.05 0.0053 0.000 78 83 -0.12824 79 83 0.30890 82 83 0.61297 3 Singlet-A 4.0617 305.25 0.0969 0.000 81 83 0.69048 4 Singlet-A 4.3076 287.82 0.1474 0.000 77 84 -0.12821 80 83 0.66752 5 Singlet-A 4.4259 280.13 0.0069 0.000 77 83 0.51634 80 84 0.33703 81 84 0.30905 6 Singlet-A 4.5096 274.93 0.0019 0.000 76 84 0.10544 78 84 -0.18494 79 84 0.59500 81 84 -0.13707 82 84 0.24398 7 Singlet-A 4.5460 272.73 0.0341 0.000 79 84 -0.29358 81 84 -0.14332 82 84 0.61234 8 Singlet-A 4.6029 269.36 0.0071 0.000 76 83 -0.13123 78 83 0.65429 81 84 -0.12702 82 83 0.11073 9 Singlet-A 4.6637 265.85 0.0245 0.000 77 83 -0.22451 78 83 0.11396 80 84 -0.21287 81 84 0.58079 82 84 0.18393 10 Singlet-A 4.8927 253.40 0.0685 0.000 75 83 -0.11420 76 83 -0.25511 77 83 -0.34460 77 84 0.11444 80 84 0.51517 PT7665.400S 2024-09-20T03:40:23.000 -88.87190 -88.82009 -77.20015 -19.16987 -19.16960 -19.12019 -14.42175 -14.41707 -14.37769 -10.30833 -10.25704 -10.23704 -10.22828 -10.22786 -10.21327 -10.19909 -10.19871 -10.19788 -10.19743 -7.95845 -7.90795 -6.68243 -5.92218 -5.91842 -5.91241 -5.87229 -5.86466 -5.86449 -4.84439 -4.84432 -4.84252 -1.11418 -1.09243 -1.06263 -1.04944 -0.96099 -0.89092 -0.81379 -0.80791 -0.78687 -0.76322 -0.72149 -0.71344 -0.70090 -0.69795 -0.66029 -0.62947 -0.59268 -0.57684 -0.55238 -0.52578 -0.52398 -0.51296 -0.50168 -0.48901 -0.48055 -0.47202 -0.46497 -0.45986 -0.45316 -0.45190 -0.44728 -0.44302 -0.41841 -0.40805 -0.40341 -0.39144 -0.38521 -0.38262 -0.37068 -0.36700 -0.34841 -0.32806 -0.31315 -0.31245 -0.30676 -0.28353 -0.28307 -0.27515 -0.26584 -0.25668 -0.25510 -0.08832 -0.06907 -0.02137 -0.00849 -0.00755 0.00375 0.00907 0.01228 0.01855 0.02089 0.02360 0.03108 0.03460 0.03938 0.04354 0.04795 0.05243 0.05528 0.05976 0.06265 0.06414 0.06973 0.07543 0.07901 0.08271 0.08485 0.08706 0.09278 0.09388 0.10154 0.10471 0.10700 0.10980 0.11342 0.11791 0.12092 0.12691 0.13066 0.13269 0.13688 0.14242 0.14459 0.14892 0.14977 0.15320 0.15618 0.16180 0.16241 0.16300 0.16939 0.17460 0.17652 0.17938 0.18885 0.18957 0.19220 0.19565 0.19781 0.20219 0.20435 0.20524 0.20973 0.21591 0.21761 0.22021 0.22270 0.22595 0.23251 0.23338 0.23591 0.24175 0.24346 0.24737 0.25126 0.25469 0.25841 0.26168 0.26753 0.27063 0.27308 0.27702 0.27974 0.28030 0.28863 0.29176 0.29545 0.30164 0.30364 0.30947 0.31278 0.31486 0.32186 0.32527 0.33225 0.33590 0.33915 0.34118 0.34274 0.34893 0.35381 0.35897 0.36318 0.36826 0.37010 0.37809 0.38526 0.38838 0.39123 0.39919 0.41023 0.41638 0.42044 0.43141 0.44106 0.44798 0.46984 0.47452 0.48288 0.48491 0.49305 0.50129 0.51384 0.52129 0.52622 0.53899 0.54207 0.54680 0.55729 0.56245 0.56638 0.58001 0.58404 0.58955 0.60139 0.60695 0.61454 0.62000 0.63110 0.63646 0.64707 0.65307 0.66046 0.66875 0.68093 0.68870 0.69295 0.69542 0.70104 0.70979 0.71355 0.71799 0.71956 0.72930 0.73675 0.73903 0.74613 0.76258 0.76972 0.77254 0.78210 0.80427 0.81024 0.81875 0.82730 0.82878 0.83161 0.84722 0.85372 0.85438 0.85875 0.86715 0.87722 0.88304 0.88508 0.89096 0.90132 0.90786 0.91980 0.92567 0.93368 0.93433 0.95572 0.95778 0.96649 0.97471 0.98194 0.98354 0.99654 1.00717 1.01721 1.03223 1.03899 1.05200 1.06002 1.06831 1.07413 1.08255 1.09115 1.09128 1.09589 1.10381 1.13188 1.13910 1.15368 1.17764 1.18785 1.18942 1.20853 1.21889 1.23004 1.24018 1.25831 1.26691 1.28156 1.29093 1.30438 1.31920 1.35308 1.36457 1.37442 1.41008 1.42307 1.44261 1.44681 1.45698 1.47240 1.49216 1.50000 1.51910 1.52591 1.53323 1.53923 1.54128 1.54967 1.55690 1.56331 1.57982 1.58356 1.59105 1.60757 1.61702 1.62586 1.63966 1.64585 1.65466 1.65988 1.67818 1.68140 1.69036 1.70010 1.70630 1.71430 1.71793 1.73142 1.73595 1.74251 1.74950 1.75871 1.76906 1.77321 1.79126 1.80583 1.81463 1.83555 1.85659 1.87201 1.88469 1.88809 1.90921 1.91092 1.91500 1.92156 1.93267 1.94986 1.95238 1.95701 1.96949 1.98032 1.99176 2.00619 2.02628 2.03104 2.05127 2.06207 2.07991 2.08435 2.11638 2.14523 2.15625 2.17203 2.19624 2.20352 2.20963 2.26018 2.27988 2.30154 2.31257 2.34062 2.34913 2.40303 2.41665 2.42401 2.44495 2.46205 2.46799 2.47965 2.48988 2.49676 2.52482 2.53078 2.53831 2.55094 2.58146 2.58934 2.60177 2.60801 2.62803 2.65355 2.66626 2.68895 2.70766 2.73424 2.74286 2.74709 2.75517 2.76139 2.76698 2.77151 2.78315 2.79302 2.79706 2.81027 2.81940 2.84877 2.86145 2.86666 2.88284 2.90401 2.91792 2.92839 2.93356 2.94199 2.95222 2.97734 2.98581 2.99282 3.03249 3.05434 3.07862 3.08356 3.11998 3.17255 3.19106 3.20835 3.22575 3.28286 3.31838 3.35028 3.36294 3.39329 3.40275 3.43794 3.46385 3.53345 3.54593 3.61268 3.63461 3.68486 3.77294 3.78389 3.79087 3.80444 3.81190 3.83712 3.85709 3.92475 3.94907 4.00347 4.01291 4.02301 4.03372 4.04983 4.07425 4.16268 4.20610 4.31625 4.58424 4.82644 4.85895 4.92063 5.04863 5.09076 5.09225 5.10858 5.19259 5.25045 5.44055 5.50059 5.67408 5.84128 7.15488 7.93592 7.96723 13.90783 13.96364 14.02712 17.34284 17.35737 17.36211 17.43215 17.47097 17.50935 23.60329 23.84128 23.89734 23.91186 23.92390 23.93409 23.95155 24.02985 24.08607 24.17103 35.43416 35.49228 35.68569 49.88411 49.91500 50.06474 163.28135 189.12961 189.16095 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.304815 -0.200940 -0.335113 -0.075309 -0.073261 -0.339080 0.310451 -0.206368 0.090006 1.475511 -0.523711 -0.346195 -0.604277 -0.494710 -0.200154 -0.194801 -0.190291 -0.359278 -0.471289 0.262528 0.249874 0.177104 0.175293 0.176510 0.176986 0.201125 0.195967 0.195520 0.203576 0.209731 0.209781 -0.00000 -5.6322 0.1733 -1.7364 5.8963 -117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440 10.9544 0.5296 -11.4840 22.1209 -10.1556 -4.4440 -129.9045 24.0366 -26.3217 -12.1495 -22.7794 -62.5384 12.1615 -21.8799 -12.3195 -3.1227 -5328.9994 -1264.0464 -1257.6126 369.4255 -241.8391 70.8432 -17.2945 -67.1495 -7.4598 -1181.0559 -1077.2999 -440.5448 14.4100 11.3337 66.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Azinphos-methyl CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.3185376 RMSD=2.677e-09 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.9572067656 -1.4152584979 -0.9968620966 0 -3.8570217966 0.2331966813 1.2060118641 0 -2.2229390634 0.3543539298 0.1529679622 0 -2.0552464805 1.5945461987 -0.8545418404 0 -0.8380085107 0.5932788262 0.9385215152 0 1.061854804 1.3057027551 -1.5959475031 0 0.782187062 -0.9272598272 -1.1400378794 0 1.1612210556 -2.1064870433 -0.5564526084 0 2.1220704859 -2.1384218844 0.257465741 0 2.4903700853 0.2678855964 0.0095192765 0 -0.4111847288 -1.0431514678 -1.9590901009 0 1.4115038964 0.3163311407 -0.967512389 0 2.8045163141 -0.9711987542 0.5941802419 0 3.195436728 1.4186173114 0.3813365301 0 3.829661134 -1.0610906031 1.5480263333 0 4.2024591391 1.3230563908 1.3286827774 0 4.5187577978 0.0835586843 1.9107676637 0 -3.0815698598 1.9246191856 -1.8259366388 0 -0.4703913989 -0.2069517304 2.0925018605 0 -0.5352376439 -0.1244076454 -2.523586229 0 -0.3099999273 -1.8888658307 -2.6381721359 0 2.9398329621 2.3672972573 -0.0737740245 0 4.0591608007 -2.0256433134 1.9849967743 0 4.7505776291 2.2101670833 1.6239804743 0 5.3098315793 0.024418745 2.6493708056 0 -3.975932862 2.2899960216 -1.3183453602 0 -3.3239737355 1.0559383268 -2.4424368797 0 -2.6522366761 2.71030144 -2.4443701175 0 -0.4845087405 -1.2706558309 1.8456679091 0 -1.1482674648 -0.0023456603 2.9226453756 0 0.540442512 0.1025183166 2.3489404893 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H12N3O3PS2)] 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9572,-1.4153,-.9969;-3.857,.2332,1.206;-2.2229,.3544,.153;-2.0552,1.5945,-.8545;-.838,.5933,.9385;1.0619,1.3057,-1.5959;.7822,-.9273,-1.14;1.1612,-2.1065,-.5565;2.1221,-2.1384,.2575;2.4904,.2679,.0095;-.4112,-1.0432,-1.9591;1.4115,.3163,-.9675;2.8045,-.9712,.5942;3.1954,1.4186,.3813;3.8297,-1.0611,1.548;4.2025,1.3231,1.3287;4.5188,.0836,1.9108;-3.0816,1.9246,-1.8259;-.4704,-.207,2.0925;-.5352,-.1244,-2.5236;-.31,-1.8889,-2.6382;2.9398,2.3673,-.0738;4.0592,-2.0256,1.985;4.7506,2.2102,1.624;5.3098,.0244,2.6494;-3.9759,2.29,-1.3183;-3.324,1.0559,-2.4424;-2.6522,2.7103,-2.4444;-.4845,-1.2707,1.8457;-1.1483,-.0023,2.9226;.5404,.1025,2.3489; 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 Azinphos-methyl CONF46 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 987 A 873 A 873 1276 987 82 82 1978.7961998277 31 31 31 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 -0.0393231274 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.343554 0.000000 2.127029 1.947770 0.000000 3.014762 3.057049 1.606634 0.000000 3.005418 3.052155 1.610035 2.387317 0.000000 4.108195 5.761648 3.841047 3.217054 3.246623 0.000000 2.786202 5.326619 3.513571 3.806842 3.042611 2.296125 0.000000 3.224337 5.810608 4.244002 4.912450 3.677037 3.568398 1.369239 0.000000 4.328603 6.501835 5.010385 5.711531 4.085106 4.052307 2.283685 1.259649 0.000000 4.860732 6.459271 4.716284 4.813446 3.470883 2.386471 2.380702 2.779318 2.446924 0.000000 1.858637 4.849817 3.113883 3.298547 3.355031 2.796218 1.452038 2.360198 3.539791 3.743429 0.000000 3.787806 5.699867 3.803432 3.696614 2.961414 1.223128 1.404394 2.470154 2.833953 1.456328 2.480648 0.000000 5.040100 6.797131 5.217956 5.683233 3.979215 3.608020 2.664443 2.305050 1.393384 1.405648 4.106714 2.457051 0.000000 6.039869 7.198783 5.526627 5.397038 4.154554 2.911112 3.693439 4.176583 3.717524 1.399839 4.954354 2.493360 2.430914 0.000000 6.331645 7.802387 6.370529 6.888895 4.989546 4.811136 4.065796 3.555595 2.396259 2.434519 5.503177 3.751361 1.403148 2.812891 0.000000 7.130779 8.133761 6.603517 6.633178 5.107946 4.291522 4.780875 4.956272 4.178200 2.405167 6.139552 3.751725 2.785201 1.385890 2.423066 0.000000 7.255266 8.406709 6.972350 7.290237 5.468091 5.073546 4.928603 4.707072 3.662610 2.786230 6.367857 4.241899 2.405107 2.423370 1.384434 1.405426 0.000000 3.620268 3.557379 2.668154 1.451170 3.801087 4.195703 4.851009 5.988546 6.922914 6.095915 3.994540 4.848834 6.992048 6.672998 8.250043 7.960564 8.667032 0.000000 3.635216 3.528294 2.673627 3.800293 1.451614 4.270897 3.540778 3.645182 3.717364 3.651081 4.137407 3.630295 3.681584 4.359915 4.417744 4.975930 5.000903 5.168753 0.000000 2.453401 5.007198 3.200233 2.837418 3.548652 2.335901 2.072290 3.267449 4.341865 3.965453 1.085419 2.530893 4.646663 4.973674 6.042164 6.275420 6.726783 3.342010 4.617281 0.000000 2.373077 5.644667 4.059783 4.285018 4.385496 3.629530 2.088532 2.558399 3.789718 4.416324 1.089323 3.258462 4.581531 5.687263 5.945272 6.812831 6.920998 4.783722 5.023329 1.782463 0.000000 6.256262 7.238057 5.545951 5.114446 4.294644 2.640227 4.080007 4.838511 4.591292 2.148600 5.139542 2.709432 3.407349 1.082798 3.895622 2.156745 3.412751 6.286758 4.790526 4.928112 5.937380 0.000000 6.742457 8.268925 6.963153 7.652106 5.651206 5.736277 4.659490 3.855328 2.597961 3.409383 6.041945 4.605675 2.149502 3.896239 1.083501 3.415417 2.159970 9.006543 4.882217 6.711968 6.362544 4.978891 0.000000 8.062686 8.841599 7.364635 7.269202 5.858027 4.979224 5.764666 6.022564 5.261809 3.389319 7.075752 4.631616 3.868945 2.142237 3.399262 1.083790 2.158344 8.563060 5.772391 7.112833 7.783152 2.487138 4.307027 0.000000 8.256969 9.282137 7.942513 8.305846 6.406758 6.140824 5.980374 5.659420 4.534414 3.870072 7.423452 5.325788 3.389936 3.399770 2.140606 2.157997 1.083896 9.698183 5.811593 7.806822 7.949923 4.303660 2.491651 2.478243 0.000000 4.231727 3.258365 2.997409 2.094708 4.221240 5.140545 5.746498 6.804403 7.699332 6.904001 4.922180 5.748296 7.763223 7.421372 8.965108 8.650308 9.351754 1.091345 5.491580 4.372680 5.713483 7.027286 9.700492 9.209541 10.348963 0.000000 3.172468 3.777859 2.905275 2.102660 4.221961 4.473748 4.742349 5.803003 6.866790 6.359222 3.622726 5.014695 7.133633 7.113926 8.460502 8.422582 9.022436 1.092446 5.504861 3.029332 4.218320 6.823892 9.143795 9.114076 10.076365 1.792074 0.000000 4.427030 4.573056 3.532839 2.031960 4.383739 4.060443 5.169952 6.427141 7.321478 6.199466 4.398434 4.942286 7.249992 6.621809 8.495742 7.946523 8.791482 1.088156 5.818421 3.538861 5.164879 6.083471 9.332273 8.461872 9.826225 1.787949 1.785540 0.000000 3.204641 3.747609 2.920279 4.238836 2.102886 4.568761 3.261423 3.029393 3.173273 3.819484 3.812259 3.745314 3.531796 4.787322 4.329500 5.381662 5.183706 5.516810 1.092059 4.517393 4.529620 5.352110 4.608075 6.290580 5.991455 5.905867 5.644771 6.241113 0.000000 4.244201 3.215534 2.992201 4.199978 2.094702 5.197433 4.592115 4.676032 4.728754 4.668941 5.045583 4.667688 4.688809 5.229259 5.271650 5.738265 5.757295 5.477215 1.091109 5.481984 5.931639 5.595203 5.664824 6.432582 6.463934 5.588965 5.885386 6.198809 1.791387 0.000000 4.442555 4.545443 3.538643 4.384752 2.032303 4.157122 3.645799 3.702213 3.449294 3.049993 4.558210 3.435597 3.059098 3.557046 3.579722 3.992619 4.002418 5.819676 1.087804 4.995007 5.436925 4.093390 4.128305 4.763716 4.779480 6.215440 6.228966 6.322148 1.785894 1.786582 0.000000 C10H12N3O3PS2 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 0 305.22906099999983 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;7;8;9;4;5;6;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0141,1.3715,.9773;3.6314,-1.5547,.9492;2.2125,-.5452,.0767;2.3103,-.3073,-1.5093;.7364,-1.1877,.055;-.6494,.8072,-2.0992;-.6177,1.5369,.0776;-1.1766,1.6872,1.3185;-2.2609,1.1142,1.6062;-2.4019,.1279,-.6287;.685,2.1653,-.0513;-1.1728,.8185,-.9938;-2.9017,.301,.6736;-3.0721,-.7043,-1.5331;-4.0771,-.3544,1.0707;-4.2291,-1.3531,-1.1317;-4.7305,-1.1774,.1694;3.5077,.2394,-2.1201;.1205,-1.7189,1.2574;.9707,2.1601,-1.0985;.6374,3.1888,.3185;-2.6734,-.8321,-2.5317;-4.4483,-.2058,2.0778;-4.7517,-2.0015,-1.8253;-5.6372,-1.6905,.4684;4.328,-.4765,-2.0457;3.7855,1.1846,-1.6479;3.2487,.408,-3.1635;.0969,-.9636,2.0458;.6616,-2.6034,1.5971;-.8933,-1.9876,.9686; 0.5778119 0.1956054 0.1927718 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= 873 RedAO= T EigKep= 1.48D-06 NBF= 873 NBsUse= 870 1.00D-06 EigRej= 9.76D-07 NBFU= 870 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= 978 978 978 978 978 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1916.32203008784 -1916.41122823597 -0.089198148131 -1916.40729891830 0.003929317666 -1916.41382697069 -0.006528052389 -1916.41392453913 -0.000097568436 -1916.41394270937 -0.000018170238 -1916.41394513966 -0.000002430296 -1916.41394528721 -0.000000147543 -1916.41394531292 -0.000000025710 -1916.41394531477 -0.000000001857 -1916.41394531519 -0.000000000419 -1916.41394531502 0.000000000175 -1916.41394532 12 1.911176910254e+03 -8.481520634764e+03 2.675171072819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547782079 LenY= 7546806923 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. PT8682.300S 2024-09-20T03:58:48.000 -88.86897 -88.81669 -77.18640 -19.16764 -19.16749 -19.11821 -14.41989 -14.41480 -14.37531 -10.30453 -10.25325 -10.23458 -10.22513 -10.22471 -10.21080 -10.19715 -10.19693 -10.19588 -10.19561 -7.95455 -7.90401 -6.66488 -5.91786 -5.91446 -5.90944 -5.86736 -5.86132 -5.86123 -4.82723 -4.82715 -4.82526 -1.10919 -1.08451 -1.05805 -1.04310 -0.95691 -0.88803 -0.80850 -0.80488 -0.78247 -0.75717 -0.71604 -0.70970 -0.69631 -0.69465 -0.65682 -0.62690 -0.59001 -0.57274 -0.54971 -0.52332 -0.51965 -0.51043 -0.49827 -0.48631 -0.47814 -0.46960 -0.46303 -0.45792 -0.45048 -0.45005 -0.44507 -0.44050 -0.41684 -0.40540 -0.40184 -0.38826 -0.38369 -0.38053 -0.36890 -0.36441 -0.34646 -0.32683 -0.31131 -0.31058 -0.30512 -0.28274 -0.28124 -0.27385 -0.26460 -0.25531 -0.25398 -0.08726 -0.06858 -0.01783 -0.00899 -0.00792 0.00273 0.00846 0.01125 0.01843 0.01957 0.02291 0.02999 0.03344 0.03862 0.04244 0.04622 0.05116 0.05312 0.05792 0.06096 0.06261 0.06833 0.07378 0.07731 0.08147 0.08405 0.08444 0.09087 0.09131 0.09928 0.10303 0.10469 0.10688 0.11233 0.11691 0.11882 0.12500 0.12815 0.12935 0.13363 0.13647 0.14145 0.14497 0.14723 0.14807 0.15253 0.15765 0.15856 0.15894 0.16612 0.16944 0.17211 0.17554 0.18209 0.18273 0.18751 0.18775 0.19235 0.19633 0.19779 0.20098 0.20249 0.20849 0.21128 0.21258 0.21650 0.21736 0.22171 0.22933 0.22991 0.23103 0.23446 0.23675 0.23869 0.24004 0.24228 0.25036 0.25220 0.25446 0.25650 0.26015 0.26557 0.27204 0.27380 0.27877 0.28091 0.28338 0.28570 0.28861 0.29464 0.29940 0.30289 0.30445 0.30762 0.30910 0.31374 0.31497 0.32179 0.32447 0.32697 0.32814 0.33177 0.33873 0.34268 0.34454 0.35040 0.35602 0.35802 0.36204 0.36697 0.36959 0.37337 0.37571 0.38249 0.38524 0.38949 0.39447 0.40484 0.40689 0.41278 0.41762 0.42312 0.42509 0.43721 0.43943 0.44009 0.44844 0.45148 0.45779 0.46542 0.46865 0.47341 0.47600 0.48587 0.48796 0.49219 0.49436 0.49477 0.49786 0.50446 0.51218 0.51411 0.52302 0.53069 0.53372 0.53850 0.53891 0.54772 0.54980 0.55255 0.55746 0.56145 0.56569 0.57221 0.57519 0.57669 0.58339 0.58812 0.59234 0.59527 0.59984 0.60563 0.61305 0.61381 0.62817 0.62860 0.63071 0.63833 0.64145 0.64948 0.64989 0.65295 0.66235 0.66532 0.66951 0.68058 0.68935 0.69376 0.70006 0.70771 0.70952 0.71092 0.71737 0.71928 0.72184 0.72590 0.73800 0.73986 0.74430 0.74488 0.75464 0.76038 0.76488 0.76783 0.77314 0.79117 0.79363 0.80412 0.80861 0.81492 0.82271 0.82612 0.82991 0.83804 0.84386 0.84735 0.85499 0.85741 0.86846 0.87637 0.88114 0.88490 0.89050 0.90408 0.90983 0.91501 0.91607 0.92187 0.93051 0.94537 0.94785 0.95642 0.96025 0.96871 0.97173 0.97494 0.99009 0.99276 0.99724 0.99961 1.00505 1.01846 1.02470 1.02856 1.03010 1.04188 1.04499 1.04986 1.05557 1.06024 1.06353 1.07906 1.08355 1.08744 1.09574 1.09820 1.10081 1.10358 1.10770 1.10869 1.11480 1.12003 1.12878 1.13292 1.13902 1.14378 1.15269 1.15591 1.16063 1.16360 1.17201 1.17281 1.17888 1.18555 1.19222 1.19922 1.20208 1.20533 1.21226 1.21480 1.21713 1.22424 1.22699 1.22962 1.23946 1.24990 1.25518 1.25824 1.26206 1.26886 1.27231 1.27905 1.28347 1.28731 1.28869 1.29531 1.30286 1.31548 1.31664 1.31923 1.33270 1.33640 1.34058 1.34957 1.36128 1.36487 1.37008 1.37506 1.37947 1.38439 1.39355 1.39983 1.40328 1.40595 1.41162 1.42016 1.42395 1.43243 1.43979 1.44962 1.45606 1.46577 1.46894 1.47502 1.48187 1.48797 1.49717 1.50155 1.50651 1.50958 1.51784 1.53418 1.53749 1.54245 1.55463 1.56850 1.57858 1.58484 1.59542 1.60372 1.61383 1.62783 1.63573 1.64920 1.65919 1.66335 1.67368 1.68090 1.68852 1.70683 1.71125 1.71678 1.73173 1.73770 1.74105 1.76144 1.77184 1.77572 1.79102 1.79712 1.80795 1.81448 1.82074 1.83555 1.83682 1.85706 1.86112 1.87777 1.88428 1.90130 1.91389 1.91872 1.92144 1.92278 1.94150 1.95048 1.95475 1.96459 1.97294 1.97867 1.98538 1.99548 2.00987 2.01441 2.01662 2.02313 2.02978 2.03829 2.05889 2.06270 2.07371 2.07563 2.08468 2.09089 2.10047 2.10831 2.11456 2.12392 2.12936 2.13836 2.14037 2.16523 2.16996 2.18398 2.19672 2.20193 2.21056 2.22605 2.22686 2.24257 2.25659 2.28618 2.29482 2.30031 2.31284 2.32233 2.32618 2.33960 2.34526 2.35538 2.36776 2.38150 2.41226 2.42367 2.43274 2.44171 2.45007 2.45778 2.47733 2.48934 2.50094 2.50996 2.51278 2.53463 2.55478 2.57867 2.59291 2.62152 2.64067 2.65097 2.66349 2.68349 2.70670 2.71960 2.74216 2.75484 2.76767 2.79015 2.79496 2.79918 2.80166 2.80756 2.81695 2.82504 2.82980 2.84597 2.85384 2.86296 2.87690 2.87984 2.89085 2.91139 2.91737 2.92063 2.93374 2.94397 2.94620 2.95890 2.97242 2.98202 2.98513 2.99891 3.01075 3.03112 3.03893 3.05069 3.05979 3.07739 3.08197 3.10271 3.12574 3.12986 3.13805 3.15077 3.15853 3.17914 3.19509 3.20170 3.20969 3.22296 3.24220 3.25468 3.27180 3.28940 3.29507 3.30914 3.31116 3.32114 3.33778 3.34534 3.35735 3.36576 3.37808 3.37964 3.38587 3.39983 3.41535 3.42081 3.42787 3.44831 3.47321 3.47954 3.48825 3.49573 3.50404 3.51963 3.53579 3.55496 3.56225 3.56476 3.57626 3.58159 3.59572 3.60463 3.60530 3.62301 3.62753 3.64505 3.65674 3.67029 3.67893 3.68951 3.69531 3.71399 3.72406 3.74024 3.74822 3.75439 3.76787 3.77325 3.78433 3.79641 3.80284 3.80493 3.81711 3.83515 3.85359 3.86747 3.88214 3.89064 3.90472 3.94594 3.96584 3.99539 4.01087 4.04832 4.06667 4.08212 4.09880 4.11804 4.14300 4.15880 4.18140 4.19511 4.20851 4.21929 4.22509 4.23523 4.23927 4.24952 4.25755 4.25953 4.27146 4.27887 4.28363 4.29566 4.30690 4.31556 4.32581 4.32863 4.33982 4.35030 4.35104 4.36598 4.38767 4.39757 4.41058 4.41140 4.41956 4.43288 4.43461 4.44581 4.45733 4.46157 4.47138 4.48298 4.49328 4.51374 4.52892 4.53639 4.55033 4.56901 4.58483 4.58714 4.59719 4.60916 4.62310 4.68209 4.68909 4.69657 4.71787 4.72972 4.74370 4.75118 4.78554 4.79356 4.80151 4.81099 4.81396 4.82274 4.85044 4.85205 4.85471 4.90603 4.94192 4.95391 4.97470 4.99252 5.01633 5.04088 5.06951 5.08181 5.10309 5.11370 5.13222 5.15798 5.17099 5.21874 5.24946 5.26580 5.27386 5.28929 5.29264 5.35457 5.37655 5.37975 5.42576 5.43813 5.44710 5.49051 5.53285 5.54141 5.56661 5.57467 5.59136 5.60071 5.61435 5.62040 5.65826 5.67734 5.69477 5.71007 5.76561 5.78328 5.79661 5.82742 5.83189 5.83864 5.86780 5.88121 5.89957 5.91496 5.95430 6.00739 6.01767 6.06700 6.16601 6.21201 6.26535 6.29546 6.32743 6.37974 6.43898 6.56584 6.85696 6.87880 7.07624 7.10065 7.11420 7.12386 7.15878 7.19882 7.24344 7.26287 7.26737 7.28986 7.29963 7.33267 7.33724 7.35113 7.35826 7.36226 7.36971 7.39011 7.42635 7.43327 7.45767 7.50692 7.57573 7.59203 7.61367 7.63680 7.69681 7.73537 7.84356 7.88249 7.91433 7.93215 7.93744 7.94626 7.95075 7.95762 7.97536 8.01174 8.01778 8.04463 8.05584 8.07549 8.11394 8.17153 8.18399 8.19387 8.27236 8.28400 8.35630 8.37596 8.47380 8.49749 8.72489 9.37696 10.12059 10.15722 10.20710 10.38353 10.42612 10.52695 10.62676 10.65717 10.91031 10.96405 11.01778 11.13130 11.24116 11.48332 12.03138 14.19868 14.25503 14.31756 14.39553 14.40571 14.42518 14.43493 14.45015 14.47127 14.48966 14.52086 14.68292 14.71628 14.77377 14.85217 14.85798 14.95669 15.11039 17.45540 17.47964 17.54171 17.76528 17.80753 17.93426 24.08885 24.26530 24.28487 24.28976 24.91598 25.00220 25.18413 25.37918 25.42254 25.78104 35.93717 36.03872 36.51413 50.13025 50.15311 50.47180 164.08175 189.33074 189.36960 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H -0.407784 -0.643208 1.028764 -0.498869 -0.419749 -0.872621 -0.132368 -0.200300 -0.698667 0.712182 -0.029402 0.832438 0.218300 -0.111759 -0.089525 -0.356881 -0.113800 -0.133946 -0.251551 0.220710 0.174895 0.177855 0.171260 0.161027 0.160545 0.178878 0.181225 0.168879 0.189523 0.179370 0.204582 -0.00000 -5.6755 0.2021 -1.7526 5.9434 -117.5410 -127.2087 -138.9004 21.7805 -9.9367 -3.9444 10.3424 0.6747 -11.0171 21.7805 -9.9367 -3.9444 -128.4442 24.0397 -25.5954 -11.2184 -21.8040 -60.3373 12.9293 -21.2788 -12.1329 -2.6664 -5322.4579 -1259.7969 -1253.6067 360.9671 -232.6412 68.4567 -15.8716 -66.2559 -5.4004 -1177.1849 -1076.5181 -438.5684 15.1047 11.0171 64.0197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Azinphos-methyl CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1916.4139453 RMSD=4.746e-09 Dipole=2.3066129,0.3822796,-0.0330254 Quadrupole=1.7408618,-8.6817113,6.9408495,0.5898518,17.9835165,1.2611884 PG=C01 [X(C10H12N3O3P1S2)] 0 -1.9572067656 -1.4152584979 -0.9968620966 0 -3.8570217966 0.2331966813 1.2060118641 0 -2.2229390634 0.3543539298 0.1529679622 0 -2.0552464805 1.5945461987 -0.8545418404 0 -0.8380085107 0.5932788262 0.9385215152 0 1.061854804 1.3057027551 -1.5959475031 0 0.782187062 -0.9272598272 -1.1400378794 0 1.1612210556 -2.1064870433 -0.5564526084 0 2.1220704859 -2.1384218844 0.257465741 0 2.4903700853 0.2678855964 0.0095192765 0 -0.4111847288 -1.0431514678 -1.9590901009 0 1.4115038964 0.3163311407 -0.967512389 0 2.8045163141 -0.9711987542 0.5941802419 0 3.195436728 1.4186173114 0.3813365301 0 3.829661134 -1.0610906031 1.5480263333 0 4.2024591391 1.3230563908 1.3286827774 0 4.5187577978 0.0835586843 1.9107676637 0 -3.0815698598 1.9246191856 -1.8259366388 0 -0.4703913989 -0.2069517304 2.0925018605 0 -0.5352376439 -0.1244076454 -2.523586229 0 -0.3099999273 -1.8888658307 -2.6381721359 0 2.9398329621 2.3672972573 -0.0737740245 0 4.0591608007 -2.0256433134 1.9849967743 0 4.7505776291 2.2101670833 1.6239804743 0 5.3098315793 0.024418745 2.6493708056 0 -3.975932862 2.2899960216 -1.3183453602 0 -3.3239737355 1.0559383268 -2.4424368797 0 -2.6522366761 2.71030144 -2.4443701175 0 -0.4845087405 -1.2706558309 1.8456679091 0 -1.1482674648 -0.0023456603 2.9226453756 0 0.540442512 0.1025183166 2.3489404893