Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Pyraclofos CONF434 octanol EM64L-G16RevC.01 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 94 94 616 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H18ClN2O3PS)] C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 342.6531609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.9508,-1.2396,.9455;3.7519,-.3426,-.8305;2.6916,.9494,.3928;1.6569,1.7669,-.5517;3.6598,2.1813,.6363;2.0731,.2855,1.5607;-1.5533,.397,-.7855;-1.1699,.2445,-2.0536;3.1952,-1.9784,-.2215;1.8156,-2.3841,-.7025;.4612,1.1852,-.8596;-2.8363,-.0096,-.3744;-.5966,.9658,-.0178;.0568,.7157,-2.1182;1.4661,-3.7881,-.2316;4.8657,2.0423,1.4204;-3.0536,-.404,.9399;-3.8848,-.0087,-1.2854;-4.3221,-.7782,1.3505;-5.1504,-.3959,-.8799;5.3275,3.4188,1.8187;-5.3638,-.7714,.4372;3.2713,-1.9927,.865;3.9548,-2.6621,-.6063;1.0693,-1.6787,-.3315;1.7804,-2.3357,-1.7929;-.7371,1.2009,1.0241;1.4748,-3.8567,.8577;2.1704,-4.5278,-.6168;.4699,-4.0735,-.5714;.6108,.7078,-3.0445;5.6207,1.5341,.8172;4.6681,1.431,2.3036;-2.2395,-.4403,1.652;-3.7228,.3,-2.3086;-4.4839,-1.0838,2.3753;-5.9654,-.3893,-1.5908;5.542,4.0387,.9478;4.5872,3.9261,2.4377;6.2457,3.3303,2.4; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6070299/Gau-2742234.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6070299/" chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF434 #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 Pyraclofos CONF434 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.731 2.0712 1.8321 1.622 1.5857 1.4789 1.3648 1.4451 1.3335 1.4073 1.3521 1.3157 1.5163 1.0892 1.092 1.5215 1.092 1.0921 1.3696 1.4029 1.3893 1.389 1.0772 1.0794 1.0915 1.0916 1.0906 1.5056 1.0918 1.0922 1.3848 1.0822 1.3842 1.081 1.3854 1.0815 1.3861 1.0815 1.0903 1.0902 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.8315 107.2793 105.2324 113.6084 95.0079 114.7935 118.8707 118.3823 121.2036 120.4542 112.621 126.9236 105.89 114.1987 108.7898 103.3269 112.1108 110.7047 107.1414 110.9609 109.953 109.5247 109.5115 110.0297 106.7702 127.3199 126.6971 105.9698 120.0636 119.7618 120.1738 105.3628 123.2756 131.3145 110.1557 121.2074 128.6369 111.4134 111.5843 110.7852 107.7253 107.5631 107.5803 108.153 108.7891 109.9774 111.0776 110.6869 108.1392 120.0298 120.9532 119.0094 119.8585 120.5227 119.617 119.4689 119.6274 120.8988 119.6601 119.6502 120.6843 111.6444 111.556 108.9769 108.8125 107.837 107.8738 119.6337 119.5667 120.7996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -114.5889 145.0733 13.3806 77.3453 -48.7255 -162.3371 83.7256 -168.6085 -43.5527 -68.4685 -177.9125 60.1485 70.4507 -111.0636 -162.9012 76.347 -41.92 179.8442 0.2004 151.9072 -28.4105 -28.5042 151.1781 -0.0526 177.7057 -179.6685 -1.9101 -0.2654 179.7115 176.2119 -62.484 54.5438 -59.4737 61.8304 178.8582 60.1071 -178.5889 -61.561 59.7804 -60.6728 179.4864 -61.7827 177.764 57.9232 -178.8475 60.6992 -59.1416 178.6291 1.1244 -0.108 -177.6127 -178.5092 1.5161 0.2383 -179.7364 178.6917 -2.3213 -0.9893 177.9977 -179.3786 0.1312 0.3033 179.8132 -60.2081 61.7828 -179.2169 59.1081 -178.9011 -59.9008 179.2525 -58.7566 60.2436 0.8182 -179.9838 -178.1884 1.0095 0.5428 179.7028 -178.9716 0.1884 179.9472 0.0323 0.7597 -179.1552 179.3702 -0.7148 0.219 -179.866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 981 638 2250.6663718948 40 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 9.84D-07 NBFU= 615 Berny optimization. local minimum Step number 25 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00281 0.00475 0.00522 0.00631 0.00692 0.00709 0.01203 0.01591 0.02022 0.02079 0.02144 0.02206 0.02264 0.02276 0.02279 0.02285 0.02287 0.02293 0.02335 0.02401 0.02462 0.02882 0.03868 0.04775 0.04956 0.05021 0.05283 0.05493 0.05548 0.05642 0.05697 0.05767 0.05927 0.05991 0.08261 0.11474 0.11833 0.12096 0.12711 0.13584 0.13923 0.14179 0.15227 0.15827 0.15896 0.15931 0.15968 0.15998 0.16001 0.16011 0.16013 0.16024 0.16100 0.16149 0.16347 0.18448 0.20916 0.21648 0.21983 0.22047 0.22352 0.22623 0.23061 0.23501 0.24118 0.24540 0.24939 0.25027 0.25170 0.25617 0.25926 0.29458 0.30313 0.30524 0.31113 0.31771 0.33074 0.34380 0.34554 0.34589 0.34611 0.34639 0.34660 0.34698 0.34762 0.34782 0.34827 0.34912 0.35030 0.35788 0.35812 0.35846 0.35884 0.36180 0.36417 0.37317 0.42563 0.43230 0.43734 0.45171 0.45614 0.47800 0.48119 0.48180 0.48295 0.49669 0.52038 0.52522 0.53877 0.57380 0.60026 0.61860 0.83278 -1.11269381e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.33574 3.97581 3.51476 3.09112 3.01284 2.81363 2.61445 2.78021 2.56862 2.68456 2.57451 2.51105 2.88031 2.06055 2.06589 2.89349 2.06384 2.06741 2.60225 2.65820 2.63772 2.63720 2.03449 2.03978 2.06897 2.06904 2.06716 2.85148 2.06560 2.06298 2.62975 2.04635 2.62836 2.04444 2.62812 2.04576 2.62940 2.04576 2.06502 2.06506 2.06712 1.77452 1.88619 1.84556 1.98241 1.67286 1.99462 2.05177 2.07401 2.10457 2.10423 1.95841 2.22043 1.84161 2.00333 1.87724 1.79146 1.95436 1.94002 1.88744 1.93675 1.91216 1.91393 1.91062 1.92191 1.86714 2.22054 2.20476 1.85788 2.09242 2.08825 2.10250 1.84152 2.15069 2.29091 1.92533 2.11457 2.24325 1.94000 1.94462 1.92905 1.88341 1.88172 1.88265 1.87140 1.89273 1.88491 1.94893 1.95609 1.90736 2.09173 2.10626 2.08503 2.09123 2.09473 2.09722 2.08043 2.09704 2.10558 2.08141 2.09725 2.10447 1.93498 1.93454 1.90404 1.90261 1.89363 1.89313 2.08197 2.08228 2.11894 -1.91649 2.59114 0.31600 1.38311 -0.80447 -2.79300 1.16489 3.06174 -1.06059 -1.40064 2.95114 0.83378 1.26994 -1.87649 3.07872 0.97175 -1.09333 -3.11842 0.00763 2.58876 -0.54689 -0.53477 2.61276 -0.00813 3.12172 3.11667 -0.03667 -0.00400 3.12892 3.08056 -1.09086 0.95346 -1.05589 1.05588 3.10020 1.05732 -3.11410 -1.06978 1.04469 -1.05667 3.13351 -1.06799 3.11384 1.02083 -3.11607 1.06576 -1.02725 -3.14042 0.01424 0.00523 -3.12329 -3.13838 0.01270 -0.00080 -3.13290 3.13374 -0.02735 -0.01384 3.10825 3.13641 -0.01015 0.00079 3.13742 -1.06482 1.05064 3.13406 1.00615 3.12162 -1.07815 -3.13035 -1.01488 1.06853 0.01561 3.13970 -3.10672 0.01737 0.01020 3.14033 -3.12642 0.00371 3.13468 -0.00459 0.01067 -3.12860 3.13555 -0.00837 0.00547 -3.13845 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.33574 3.97581 3.51476 3.09112 3.01284 2.81363 2.61445 2.78021 2.56862 2.68456 2.57451 2.51105 2.88031 2.06055 2.06589 2.89349 2.06384 2.06741 2.60225 2.65820 2.63772 2.63720 2.03449 2.03978 2.06897 2.06904 2.06716 2.85148 2.06561 2.06298 2.62975 2.04635 2.62836 2.04444 2.62812 2.04576 2.62940 2.04576 2.06502 2.06506 2.06712 1.77453 1.88619 1.84556 1.98241 1.67286 1.99462 2.05177 2.07402 2.10457 2.10423 1.95841 2.22043 1.84161 2.00333 1.87724 1.79146 1.95436 1.94002 1.88744 1.93675 1.91216 1.91393 1.91062 1.92191 1.86714 2.22055 2.20475 1.85788 2.09242 2.08825 2.10250 1.84152 2.15069 2.29091 1.92533 2.11457 2.24325 1.94000 1.94462 1.92905 1.88341 1.88172 1.88265 1.87140 1.89273 1.88491 1.94893 1.95609 1.90736 2.09173 2.10626 2.08503 2.09123 2.09473 2.09722 2.08043 2.09703 2.10558 2.08141 2.09725 2.10447 1.93498 1.93454 1.90404 1.90261 1.89363 1.89313 2.08197 2.08228 2.11893 -1.91650 2.59114 0.31599 1.38311 -0.80448 -2.79300 1.16488 3.06173 -1.06060 -1.40070 2.95109 0.83373 1.26993 -1.87649 3.07879 0.97182 -1.09326 -3.11842 0.00763 2.58877 -0.54688 -0.53476 2.61278 -0.00813 3.12172 3.11667 -0.03667 -0.00400 3.12892 3.08055 -1.09087 0.95345 -1.05589 1.05587 3.10019 1.05731 -3.11411 -1.06979 1.04469 -1.05667 3.13350 -1.06799 3.11384 1.02083 -3.11607 1.06576 -1.02725 -3.14042 0.01425 0.00523 -3.12329 -3.13838 0.01270 -0.00080 -3.13290 3.13374 -0.02735 -0.01384 3.10825 3.13640 -0.01015 0.00078 3.13741 -1.06482 1.05065 3.13406 1.00615 3.12162 -1.07815 -3.13035 -1.01488 1.06854 0.01560 3.13970 -3.10672 0.01737 0.01020 3.14033 -3.12642 0.00371 3.13468 -0.00459 0.01067 -3.12860 3.13555 -0.00837 0.00547 -3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.000111 0.000030 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.517945e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7652 2.1039 1.8599 1.6358 1.5943 1.4889 1.3835 1.4712 1.3593 1.4206 1.3624 1.3288 1.5242 1.0904 1.0932 1.5312 1.0921 1.094 1.377 1.4067 1.3958 1.3955 1.0766 1.0794 1.0949 1.0949 1.0939 1.5089 1.0931 1.0917 1.3916 1.0829 1.3909 1.0819 1.3907 1.0826 1.3914 1.0826 1.0928 1.0928 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.6728 108.071 105.7428 113.5835 95.8476 114.2834 117.5578 118.8322 120.5829 120.5634 112.2086 127.2211 105.5165 114.7824 107.558 102.6432 111.9768 111.155 108.1422 110.9676 109.5589 109.6603 109.4707 110.1175 106.9795 127.2277 126.3232 106.4486 119.8867 119.648 120.4644 105.5111 123.2253 131.2594 110.3131 121.156 128.5287 111.1538 111.4185 110.5266 107.9114 107.8146 107.8679 107.2235 108.4454 107.9973 111.6656 112.0758 109.2839 119.8472 120.68 119.4634 119.8188 120.0189 120.1616 119.2 120.1513 120.641 119.2558 120.1635 120.5774 110.8659 110.841 109.0932 109.0115 108.497 108.4683 119.288 119.3058 121.4061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 -109.8069 148.4616 18.1052 79.2464 -46.0929 -160.0269 66.7432 175.4248 -60.7672 -80.2509 169.088 47.7723 72.7622 -107.5147 176.3976 55.6771 -62.6431 -178.6726 0.4374 148.3252 -31.3345 -30.64 149.7002 -0.4657 178.8614 178.5719 -2.101 -0.2292 179.2738 176.503 -62.5018 54.6292 -60.498 60.4972 177.6282 60.5799 -178.4248 -61.2938 59.8562 -60.5427 179.5367 -61.191 178.4101 58.4894 -178.5374 61.0637 -58.857 -179.9327 0.8162 0.2999 -178.9512 -179.8159 0.7278 -0.0458 -179.5021 179.5501 -1.5673 -0.793 178.0896 179.7028 -0.5816 0.045 179.7606 -61.0099 60.1975 179.5684 57.6483 178.8557 -61.7734 -179.3559 -58.1484 61.2225 0.8941 179.8917 -178.0021 0.9955 0.5843 179.9275 -179.1309 0.2123 179.6041 -0.2628 0.6115 -179.2553 179.6536 -0.4796 0.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0416899363 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 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7.120587 3.073330 2.510563 9.031389 10.527577 11.414267 12.647641 1.779413 0.000000 14.572337 5.528702 4.767000 5.727517 3.354005 5.281560 9.140922 9.217995 6.801318 8.019793 7.077413 10.385084 7.923878 8.026891 9.159065 2.133847 10.563321 11.563692 11.883462 12.782609 1.093875 12.913182 6.466958 7.193889 7.864962 8.455835 7.888086 8.985178 9.523355 10.039073 8.017500 2.502291 2.504004 9.790569 11.611853 12.183236 13.701498 1.774586 1.774279 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0116,.0255,-.9561;3.2395,1.2779,.9658;2.9578,-.3125,-.3824;2.0986,-1.4774,.3796;4.3363,-1.1133,-.4009;2.389,.1102,-1.6919;-1.3639,-.8556,.6983;-1.0082,-.7756,2.0078;2.1466,2.5916,.2316;.662,2.432,.5374;.7866,-1.2159,.7323;-2.7115,-.6441,.3016;-.3005,-1.1285,-.1084;.3027,-.9914,2.0339;-.144,3.6021,-.0333;5.4716,-.6306,-1.2025;-2.9894,-.081,-.9449;-3.7489,-.9955,1.1664;-4.31,.1171,-1.3366;-5.0695,-.7843,.7842;6.6343,-1.5535,-.9316;-5.3359,-.2345,-.4659;2.3416,2.6202,-.8408;2.5442,3.5087,.6744;.2988,1.4959,.1077;.5141,2.3654,1.6194;-.3845,-1.2478,-1.175;-.0286,3.6686,-1.12;.176,4.5561,.3983;-1.2088,3.4761,.1831;.8534,-.9726,2.9621;5.6939,.397,-.9035;5.1731,-.644,-2.2525;-2.1867,.2212,-1.606;-3.5254,-1.435,2.1294;-4.5311,.5551,-2.3016;-5.8786,-1.0558,1.4502;6.9091,-1.5333,.1259;6.3904,-2.5799,-1.2164;7.4959,-1.2258,-1.5204; 0.5063783 0.0889324 0.0849987 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= 619 618 618 619 619 MxSgAt= 40 MxSgA2= 40. 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.95D-07 NBFU= 615 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= 614 614 614 614 614 MxSgAt= 40 MxSgA2= 40. 1 1.38169027e+00 4.69608285e-01 -5.76247202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013806936 -0.004180878 0.004493793 0.011862524 0.001999849 -0.006134918 0.003090192 0.001960689 -0.004057682 0.004211513 0.007607710 0.001186119 -0.002958238 0.005693349 -0.001034985 -0.003589922 -0.002606498 0.009367886 -0.007357592 -0.001694656 0.009598997 -0.006211992 -0.006500184 -0.017494000 0.000821210 -0.005524418 0.002148578 -0.004363501 0.000927863 -0.002782491 -0.007778099 -0.002991414 -0.003996926 -0.003111531 -0.000503902 0.001546431 0.001237611 0.004924678 0.010979402 0.013007858 0.003376721 -0.006800690 -0.001451917 -0.003194693 0.000779933 0.010021327 -0.001320132 0.006504592 0.003487963 -0.000645335 0.004398641 -0.000905425 0.001239478 -0.005193404 0.000277749 -0.001181892 0.005135920 -0.003437629 0.000376544 -0.004184699 0.001283818 0.002799347 0.001177295 0.006827396 0.001889130 -0.002248428 -0.000569917 0.001266116 0.001140306 0.001088898 -0.000322992 -0.001085859 0.000471214 -0.000243049 0.000028272 -0.000022999 0.000181899 -0.001666807 0.000551036 -0.000671365 -0.000659802 0.000105561 0.000179398 0.002333451 0.001738953 -0.001380869 -0.000894192 -0.002098360 -0.000480263 -0.000769861 0.000533501 -0.000009941 0.000048762 -0.000263175 -0.000333801 -0.001737840 -0.002121612 -0.000581734 0.000363893 0.000900171 0.000338666 -0.000244818 0.001019217 0.000315849 -0.000250676 -0.000938114 -0.000456673 0.000729293 -0.001201485 -0.000244576 -0.000248983 -0.000450389 0.000359000 -0.002258004 -0.002149175 0.000164101 0.000493643 0.002250298 -0.000531123 0.001289857 0.017494000 0.004220301 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2079.68443659649 -2079.68446334692 -0.000026750433 -2079.68446347409 -0.000000127169 -2079.68446360235 -0.000000128261 -2079.68446361043 -0.000000008082 -2079.68446361205 -0.000000001620 -2079.68446361217 -0.000000000117 -2079.68446361224 -0.000000000071 -2079.68446361193 0.000000000313 -2079.68446361 9 2.073808730169e+03 -9.409741341361e+03 3.003392896288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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) PT183933.500S 2024-02-14T15:49:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.341945 0.143255 0.081249 -0.165386 -0.094528 -0.326637 0.505356 -0.184462 -0.727829 0.030767 0.049276 -0.620114 0.041737 -0.429062 -0.650169 -0.173450 0.292456 -0.102627 -0.786947 -0.656600 -0.512750 0.683860 0.248573 0.220333 0.193080 0.172214 0.188423 0.154915 0.148540 0.155800 0.176007 0.191963 0.204383 0.176511 0.173842 0.181987 0.181414 0.163926 0.162023 0.166721 -0.00000 -101.56064 -88.86351 -77.20080 -19.18309 -19.16793 -19.10889 -14.41329 -14.34721 -10.24536 -10.24277 -10.23779 -10.23609 -10.21943 -10.20653 -10.20504 -10.19584 -10.19517 -10.19517 -10.19312 -10.16766 -10.16317 -10.15566 -9.47519 -7.95028 -7.23966 -7.23011 -7.22976 -6.68265 -5.91395 -5.91016 -5.90447 -4.84512 -4.84438 -4.84285 -1.10918 -1.07360 -1.05804 -0.99374 -0.90738 -0.87639 -0.83070 -0.81526 -0.80398 -0.77640 -0.77094 -0.74963 -0.73672 -0.68023 -0.65532 -0.64478 -0.63608 -0.61501 -0.59517 -0.58979 -0.57804 -0.55694 -0.53377 -0.50885 -0.50024 -0.49546 -0.48567 -0.48079 -0.47383 -0.46217 -0.45631 -0.44802 -0.44479 -0.43874 -0.43414 -0.42578 -0.42100 -0.40689 -0.40588 -0.39390 -0.39291 -0.38983 -0.37908 -0.37510 -0.36548 -0.35847 -0.35308 -0.34904 -0.34207 -0.33759 -0.32713 -0.32422 -0.32171 -0.31011 -0.30802 -0.29375 -0.27738 -0.26719 -0.26134 -0.23858 -0.04640 -0.03359 -0.01691 -0.00024 0.00399 0.00436 0.00756 0.01535 0.02036 0.02183 0.02478 0.03117 0.03286 0.03743 0.04301 0.04419 0.04623 0.05021 0.05252 0.05415 0.06018 0.06321 0.06463 0.06656 0.06930 0.07145 0.07491 0.07828 0.08264 0.08574 0.08991 0.09241 0.09544 0.09684 0.10248 0.10540 0.10980 0.11176 0.11634 0.11751 0.12163 0.12521 0.12663 0.12825 0.13033 0.13317 0.13473 0.13980 0.14393 0.14760 0.14966 0.15211 0.15768 0.15891 0.16010 0.16152 0.16314 0.16616 0.16940 0.17158 0.17426 0.18258 0.18274 0.18455 0.18843 0.19008 0.19564 0.19635 0.20180 0.20274 0.20491 0.20703 0.21015 0.21455 0.21543 0.21942 0.22196 0.22229 0.22318 0.22978 0.23048 0.23176 0.23448 0.23752 0.24369 0.24686 0.24923 0.25146 0.25208 0.25722 0.25876 0.26186 0.26433 0.26869 0.27049 0.27275 0.27657 0.28238 0.28538 0.29022 0.29176 0.29956 0.30084 0.30421 0.30649 0.31104 0.31776 0.32114 0.32460 0.32653 0.32737 0.33256 0.33479 0.33822 0.34565 0.35358 0.35966 0.36105 0.36406 0.36543 0.37651 0.37937 0.38283 0.38452 0.39467 0.39617 0.39958 0.40262 0.41302 0.41716 0.42280 0.42463 0.44012 0.44533 0.44605 0.45285 0.45454 0.45850 0.46157 0.47388 0.47789 0.48786 0.49632 0.49860 0.50427 0.51041 0.51885 0.52919 0.53584 0.53924 0.55161 0.55437 0.56180 0.56418 0.56579 0.58073 0.58472 0.58882 0.59421 0.60133 0.60905 0.61144 0.62225 0.62752 0.63206 0.63645 0.64172 0.64613 0.65518 0.65969 0.66855 0.67020 0.67613 0.67839 0.68508 0.68829 0.68993 0.69768 0.70366 0.70468 0.71289 0.71892 0.72119 0.72662 0.73222 0.74190 0.74672 0.74810 0.75454 0.75969 0.76833 0.77448 0.78115 0.78299 0.79406 0.79987 0.80613 0.81478 0.82341 0.84135 0.84604 0.84753 0.85146 0.85544 0.86222 0.86235 0.86487 0.87267 0.87714 0.88369 0.89070 0.89365 0.90598 0.90989 0.91457 0.91903 0.92669 0.93732 0.94852 0.95246 0.95521 0.96800 0.97852 0.98144 0.98928 0.99307 1.00382 1.01048 1.01784 1.02531 1.03596 1.04628 1.05428 1.06500 1.06616 1.07157 1.07901 1.08163 1.08722 1.09506 1.10532 1.12074 1.13682 1.14221 1.14726 1.16320 1.17398 1.18978 1.19339 1.19733 1.20662 1.21394 1.23760 1.24173 1.24952 1.26625 1.28288 1.28588 1.28993 1.29873 1.30165 1.31413 1.33969 1.35233 1.37449 1.38980 1.39162 1.43721 1.44703 1.46128 1.46727 1.47959 1.49179 1.50247 1.50921 1.51671 1.51928 1.53258 1.54360 1.55672 1.55871 1.56240 1.57302 1.57976 1.59088 1.59917 1.59937 1.60896 1.61359 1.61722 1.62288 1.62800 1.63599 1.63799 1.64841 1.65577 1.66225 1.67363 1.68590 1.69354 1.69812 1.70403 1.70854 1.72398 1.72958 1.73329 1.74012 1.74967 1.75848 1.76087 1.76795 1.77444 1.79517 1.80114 1.81240 1.81736 1.82989 1.84099 1.84966 1.86022 1.87078 1.88436 1.89451 1.90475 1.91496 1.92220 1.93055 1.94140 1.95434 1.96452 1.97119 1.97797 1.98877 2.00410 2.01059 2.01523 2.02577 2.05060 2.05604 2.06257 2.07381 2.07629 2.08291 2.08984 2.09858 2.11028 2.11908 2.13897 2.17153 2.17428 2.18526 2.21710 2.22233 2.23170 2.26059 2.26231 2.28083 2.29497 2.32277 2.32818 2.33722 2.34285 2.35447 2.35741 2.37557 2.39384 2.41161 2.42585 2.44581 2.46291 2.47103 2.47965 2.49965 2.51914 2.53333 2.53540 2.53953 2.55689 2.56375 2.57345 2.57968 2.58725 2.61318 2.61628 2.62234 2.62439 2.63211 2.63765 2.65060 2.66695 2.66996 2.67216 2.68257 2.69588 2.71044 2.71984 2.72994 2.74082 2.74552 2.76211 2.77837 2.78552 2.78886 2.79591 2.79667 2.81282 2.81722 2.82221 2.83870 2.84559 2.84812 2.85891 2.86214 2.88068 2.88984 2.89731 2.91003 2.91271 2.91977 2.92925 2.93921 2.94882 2.95191 2.97043 3.00295 3.01563 3.04569 3.05339 3.06973 3.07886 3.08320 3.09039 3.14131 3.17392 3.18171 3.20540 3.20774 3.24666 3.25351 3.27868 3.33479 3.34065 3.36501 3.37860 3.40928 3.45038 3.48465 3.54705 3.57560 3.59461 3.61985 3.70438 3.72777 3.74621 3.76734 3.80435 3.81705 3.81917 3.82028 3.82745 3.85099 3.89305 3.92781 3.97944 3.98681 4.01492 4.12767 4.14578 4.14751 4.17831 4.20501 4.22531 4.23886 4.25333 4.59350 4.83617 5.01035 5.06561 5.08203 5.09129 5.10884 5.13582 5.16262 5.25871 5.44179 5.44866 5.68600 7.30525 7.95611 9.77071 13.94965 14.01113 14.07435 17.36433 17.46606 17.48321 23.56870 23.77195 23.84576 23.85441 23.90733 23.91476 23.95205 23.97347 23.99446 24.01429 24.03239 24.09097 24.13433 24.16970 25.82512 26.10911 26.59089 35.53777 35.56684 49.89393 49.92729 49.95497 163.42284 189.14553 215.76126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.348496 0.115410 0.053137 -0.176350 -0.122654 -0.353538 0.546798 -0.201942 -0.721382 0.087134 0.089791 -0.758171 0.032010 -0.329669 -0.663274 -0.154427 0.355742 -0.056344 -0.922554 -0.688960 -0.517678 0.724815 0.253210 0.223079 0.196417 0.177939 0.192968 0.159087 0.149468 0.157727 0.180207 0.195840 0.203520 0.180354 0.174700 0.185687 0.185317 0.162650 0.166128 0.169313 -0.00000 1.05797285e+00 8.13585656e-01 -2.76299215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6891 2.0679 -0.7023 3.4642 -143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732 5.2767 -0.2867 -4.9900 5.5947 -4.4360 0.5732 306.9948 29.1373 -6.7592 21.8407 -18.7943 -17.7996 1.9991 -7.6470 -0.0492 21.6184 -13070.7400 -1880.6883 -1135.4554 -74.1233 -586.2689 38.6294 34.9295 46.0707 -14.2640 -2579.7527 -2322.6728 -499.3177 -32.9540 -17.0146 -29.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2079.6844636 3.54E-9 5.886E-6 5.5317432,-2.2605349,-3.2712084,-2.5436186,3.4136998,1.2773118 C01 [X(C14H18Cl1N2O3P1S1)] 1.2310701 -0.4890805 0.3206808 0.000004774 0.000004502 -0.000004269 -0.000007044 -0.000009478 -0.000001914 -0.000006781 0.000005050 -0.000013783 -0.000003425 -0.000019910 -0.000008870 0.000009230 0.000004210 0.000023504 0.000002139 -0.000000368 -0.000001646 -0.000000474 -0.000002391 -0.000014061 0.000000468 -0.000004405 0.000011575 0.000003589 0.000007191 0.000003370 0.000000663 -0.000002711 0.000003914 0.000004752 0.000012252 0.000006919 0.000001395 0.000002312 -0.000000784 0.000017991 0.000006279 -0.000005386 0.000001770 -0.000005876 0.000004874 0.000000649 -0.000000774 0.000007053 -0.000005582 -0.000017946 -0.000011736 -0.000003562 -0.000000360 -0.000004328 -0.000000372 -0.000003569 -0.000002229 -0.000003605 0.000004398 -0.000004149 0.000005549 -0.000000412 -0.000000776 -0.000001093 0.000009891 0.000000862 0.000000901 0.000000810 0.000002826 -0.000003502 0.000000065 0.000003075 0.000000410 -0.000001657 0.000005958 -0.000001236 -0.000005059 0.000000670 -0.000001213 -0.000001422 0.000003776 -0.000005596 0.000003923 -0.000002602 -0.000000738 0.000002293 0.000003134 -0.000002278 0.000000703 0.000006549 0.000000311 -0.000000061 0.000004464 0.000002668 -0.000003700 -0.000001618 -0.000006313 0.000001072 0.000002716 -0.000000061 0.000013435 -0.000003039 -0.000002330 0.000001624 -0.000000583 0.000001572 -0.000001628 -0.000003045 -0.000002559 0.000004174 0.000000143 0.000002030 0.000000018 -0.000001360 -0.000000396 -0.000001699 -0.000000313 0.000000184 -0.000002785 -0.000005343 -0.000002886 0.000002012 -0.000003547 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.727,-2.068,.5436;3.5379,-.2714,-.7805;2.7431,1.1175,.5854;1.6266,2.0191,-.1994;3.8315,2.2762,.7068;2.2528,.498,1.8475;-1.4913,.4505,-.7429;-1.0607,.5278,-2.0298;2.831,-1.8703,-.1457;1.3807,-2.1278,-.5374;.4645,1.4093,-.6374;-2.7403,-.1517,-.434;-.5937,.9822,.1333;.1329,1.1088,-1.971;.9156,-3.501,-.0448;5.0147,2.1049,1.5643;-2.909,-.8203,.7796;-3.789,-.0758,-1.3517;-4.1357,-1.4018,1.0854;-5.0115,-.6695,-1.0556;5.8764,3.3308,1.3866;-5.1731,-1.3221,.1626;2.9705,-1.8853,.9356;3.497,-2.6176,-.5852;.7428,-1.352,-.1084;1.2758,-2.0627,-1.6244;-.7632,1.0296,1.1954;.9891,-3.5755,1.0451;1.5173,-4.3062,-.4787;-.1281,-3.6748,-.3224;.7129,1.2849,-2.8641;5.5373,1.196,1.255;4.6712,1.9906,2.5942;-2.0885,-.9078,1.4809;-3.6516,.4475,-2.2885;-4.2714,-1.923,2.0244;-5.8291,-.613,-1.7629;6.1995,3.4322,.3476;5.3344,4.233,1.6805;6.7644,3.2386,2.0188; Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Pyraclofos CONF434 octanol EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.727,-2.068,.5436;3.5379,-.2714,-.7805;2.7431,1.1175,.5854;1.6266,2.0191,-.1994;3.8315,2.2762,.7068;2.2528,.498,1.8475;-1.4913,.4505,-.7429;-1.0607,.5278,-2.0298;2.831,-1.8703,-.1457;1.3807,-2.1278,-.5374;.4645,1.4093,-.6374;-2.7403,-.1517,-.434;-.5937,.9822,.1333;.1329,1.1088,-1.971;.9156,-3.501,-.0448;5.0147,2.1049,1.5643;-2.909,-.8203,.7796;-3.789,-.0758,-1.3517;-4.1357,-1.4018,1.0854;-5.0115,-.6695,-1.0556;5.8764,3.3308,1.3866;-5.1731,-1.3221,.1626;2.9705,-1.8853,.9356;3.497,-2.6176,-.5852;.7428,-1.352,-.1084;1.2758,-2.0627,-1.6244;-.7632,1.0296,1.1954;.9891,-3.5755,1.0451;1.5173,-4.3062,-.4787;-.1281,-3.6748,-.3224;.7129,1.2849,-2.8641;5.5373,1.196,1.255;4.6712,1.9906,2.5942;-2.0885,-.9078,1.4809;-3.6516,.4475,-2.2885;-4.2714,-1.923,2.0244;-5.8291,-.613,-1.7629;6.1995,3.4322,.3476;5.3344,4.233,1.6805;6.7644,3.2386,2.0188; Optimization Pyraclofos CONF434 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF434/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 3 9 4 5 6 11 16 8 12 13 14 10 23 24 15 25 26 13 14 17 18 27 31 28 29 30 21 32 33 19 34 20 35 22 36 22 37 38 39 40 1.7652 2.1039 1.8599 1.6358 1.5943 1.4889 1.3835 1.4712 1.3593 1.4206 1.3624 1.3288 1.5242 1.0904 1.0932 1.5312 1.0921 1.094 1.377 1.4067 1.3958 1.3955 1.0766 1.0794 1.0949 1.0949 1.0939 1.5089 1.0931 1.0917 1.3916 1.0829 1.3909 1.0819 1.3907 1.0826 1.3914 1.0826 1.0928 1.0928 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 2 2 2 4 4 5 3 3 8 8 12 7 2 2 2 10 10 23 9 9 9 15 15 25 4 4 13 7 7 17 7 7 11 8 8 11 10 10 10 28 28 29 5 5 5 21 21 32 12 12 19 12 12 20 17 17 22 18 18 22 16 16 16 38 38 39 1 1 19 2 3 3 3 3 3 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 4 5 6 5 6 6 11 16 12 13 13 14 10 23 24 23 24 24 15 25 26 25 26 26 13 14 14 17 18 18 11 27 27 11 31 31 28 29 30 29 30 30 21 32 33 32 33 33 19 34 34 20 35 35 22 36 36 22 37 37 38 39 40 39 40 40 19 20 20 101.6728 108.071 105.7428 113.5835 95.8476 114.2834 117.5578 118.8322 120.5829 120.5634 112.2086 127.2211 105.5165 114.7824 107.558 102.6432 111.9768 111.155 108.1422 110.9676 109.5589 109.6603 109.4707 110.1175 106.9795 127.2277 126.3232 106.4486 119.8867 119.648 120.4644 105.5111 123.2253 131.2594 110.3131 121.156 128.5287 111.1538 111.4185 110.5266 107.9114 107.8146 107.8679 107.2235 108.4454 107.9973 111.6656 112.0758 109.2839 119.8472 120.68 119.4634 119.8188 120.0189 120.1616 119.2 120.1513 120.641 119.2558 120.1635 120.5774 110.8659 110.841 109.0932 109.0115 108.497 108.4683 119.288 119.3058 121.4061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 3 3 3 2 5 6 2 4 6 3 3 3 3 3 12 13 8 8 13 13 8 8 12 12 7 7 2 2 2 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 14 14 4 4 13 13 7 7 18 18 7 7 17 17 5 5 5 32 32 32 33 33 33 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 9 9 9 4 4 4 5 5 5 11 11 16 16 16 8 8 12 12 12 12 13 13 13 13 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 5 6 10 23 24 11 11 11 16 16 16 13 14 21 32 33 14 14 17 18 17 18 11 27 11 27 11 31 15 25 26 15 25 26 15 25 26 28 29 30 28 29 30 28 29 30 7 27 7 27 8 31 8 31 19 34 19 34 20 35 20 35 38 39 40 38 39 40 38 39 40 22 36 22 36 22 37 22 37 1 20 1 20 1 19 1 19 -109.8069 148.4616 18.1052 79.2464 -46.0929 -160.0269 66.7432 175.4248 -60.7672 -80.2509 169.088 47.7723 72.7622 -107.5147 176.3976 55.6771 -62.6431 -178.6726 0.4374 148.3252 -31.3345 -30.64 149.7002 -0.4657 178.8614 178.5719 -2.101 -0.2292 179.2738 176.503 -62.5018 54.6292 -60.498 60.4972 177.6282 60.5799 -178.4248 -61.2938 59.8562 -60.5427 179.5367 -61.191 178.4101 58.4894 -178.5374 61.0637 -58.857 -179.9327 0.8162 0.2999 -178.9512 -179.8159 0.7278 -0.0458 -179.5021 179.5501 -1.5673 -0.793 178.0896 179.7028 -0.5816 0.045 179.7606 -61.0099 60.1975 179.5684 57.6483 178.8557 -61.7734 -179.3559 -58.1484 61.2225 0.8941 179.8917 -178.0021 0.9955 0.5843 179.9275 -179.1309 0.2123 179.6041 -0.2628 0.6115 -179.2553 179.6536 -0.4796 0.3131 -179.82 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00201 0.00282 0.00289 0.00352 0.00466 0.00603 0.00702 0.00913 0.01166 0.01295 0.01438 0.01625 0.01731 0.01760 0.01822 0.02139 0.02266 0.02535 0.02596 0.02628 0.02869 0.02924 0.03697 0.03809 0.04138 0.04307 0.04439 0.04500 0.04530 0.04539 0.04937 0.05082 0.05498 0.06244 0.07068 0.08901 0.09482 0.09994 0.10182 0.10453 0.10935 0.11058 0.11231 0.11566 0.11877 0.11968 0.12059 0.12281 0.12464 0.12680 0.12709 0.13123 0.13195 0.13385 0.13725 0.15420 0.15895 0.16087 0.16425 0.16618 0.16718 0.17115 0.17639 0.18527 0.18961 0.19452 0.20164 0.21264 0.21883 0.22578 0.23721 0.24896 0.26103 0.26890 0.27176 0.28395 0.28644 0.30230 0.31279 0.31795 0.32717 0.32866 0.32959 0.33059 0.33239 0.33438 0.33542 0.33577 0.33706 0.34083 0.34239 0.34333 0.34829 0.35706 0.36052 0.36190 0.36227 0.36878 0.37032 0.37683 0.38393 0.39195 0.40896 0.41728 0.42071 0.45313 0.46764 0.47473 0.47986 0.48333 0.51181 0.56320 0.58357 Angle between quadratic step and forces= 79.75 degrees. 1 2 3 0.00275336 0.00000732 0.00000000 0.00000501 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.33574 3.97581 3.51476 3.09112 3.01284 2.81363 2.61445 2.78021 2.56862 2.68456 2.57451 2.51105 2.88031 2.06055 2.06589 2.89349 2.06384 2.06741 2.60225 2.65820 2.63772 2.63720 2.03449 2.03978 2.06897 2.06904 2.06716 2.85148 2.06560 2.06298 2.62975 2.04635 2.62836 2.04444 2.62812 2.04576 2.62940 2.04576 2.06502 2.06506 2.06712 1.77452 1.88619 1.84556 1.98241 1.67286 1.99462 2.05177 2.07401 2.10457 2.10423 1.95841 2.22043 1.84161 2.00333 1.87724 1.79146 1.95436 1.94002 1.88744 1.93675 1.91216 1.91393 1.91062 1.92191 1.86714 2.22054 2.20476 1.85788 2.09242 2.08825 2.10250 1.84152 2.15069 2.29091 1.92533 2.11457 2.24325 1.94000 1.94462 1.92905 1.88341 1.88172 1.88265 1.87140 1.89273 1.88491 1.94893 1.95609 1.90736 2.09173 2.10626 2.08503 2.09123 2.09473 2.09722 2.08043 2.09704 2.10558 2.08141 2.09725 2.10447 1.93498 1.93454 1.90404 1.90261 1.89363 1.89313 2.08197 2.08228 2.11894 -1.91649 2.59114 0.31600 1.38311 -0.80447 -2.79300 1.16489 3.06174 -1.06059 -1.40064 2.95114 0.83378 1.26994 -1.87649 3.07872 0.97175 -1.09333 -3.11842 0.00763 2.58876 -0.54689 -0.53477 2.61276 -0.00813 3.12172 3.11667 -0.03667 -0.00400 3.12892 3.08056 -1.09086 0.95346 -1.05589 1.05588 3.10020 1.05732 -3.11410 -1.06978 1.04469 -1.05667 3.13351 -1.06799 3.11384 1.02083 -3.11607 1.06576 -1.02725 -3.14042 0.01424 0.00523 -3.12329 -3.13838 0.01270 -0.00080 -3.13290 3.13374 -0.02735 -0.01384 3.10825 3.13641 -0.01015 0.00079 3.13742 -1.06482 1.05064 3.13406 1.00615 3.12162 -1.07815 -3.13035 -1.01488 1.06853 0.01561 3.13970 -3.10672 0.01737 0.01020 3.14033 -3.12642 0.00371 3.13468 -0.00459 0.01067 -3.12860 3.13555 -0.00837 0.00547 -3.13845 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00005 -0.00006 -0.00002 -0.00000 -0.00005 -0.00009 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00008 -0.00004 0.00004 -0.00006 0.00000 0.00007 0.00000 -0.00010 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00000 -0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00006 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00024 -0.00020 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00005 0.00006 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00029 -0.00029 -0.00029 -0.00002 0.00001 0.00000 0.00016 0.00019 0.00022 0.00043 0.00047 0.00039 0.00050 0.00075 -0.00631 -0.00640 -0.00647 -0.00001 -0.00001 -0.00028 -0.00022 -0.00027 -0.00022 0.00003 -0.00007 0.00003 -0.00007 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 0.00017 0.00029 -0.00004 0.00008 -0.00018 -0.00017 0.00003 0.00004 0.00007 0.00007 0.00002 0.00001 -0.00008 -0.00008 -0.00002 -0.00003 -0.00050 -0.00057 -0.00057 -0.00025 -0.00031 -0.00032 -0.00022 -0.00028 -0.00029 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00009 -0.00005 -0.00006 -0.00003 0.00008 0.00005 0.00009 0.00006 -0.00003 -0.00001 -0.00005 -0.00006 -0.00002 -0.00000 -0.00005 -0.00009 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00008 -0.00004 0.00004 -0.00006 0.00000 0.00007 0.00000 -0.00010 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00000 -0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00006 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00024 -0.00020 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00005 0.00006 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00029 -0.00029 -0.00029 -0.00002 0.00001 0.00000 0.00016 0.00019 0.00022 0.00043 0.00047 0.00039 0.00050 0.00075 -0.00631 -0.00640 -0.00647 -0.00001 -0.00001 -0.00028 -0.00022 -0.00027 -0.00022 0.00003 -0.00007 0.00003 -0.00007 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 0.00017 0.00029 -0.00004 0.00008 -0.00018 -0.00017 0.00003 0.00004 0.00007 0.00007 0.00002 0.00001 -0.00008 -0.00008 -0.00002 -0.00003 -0.00050 -0.00057 -0.00057 -0.00025 -0.00031 -0.00032 -0.00022 -0.00028 -0.00029 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00009 -0.00005 -0.00006 -0.00003 0.00008 0.00005 0.00009 0.00006 3.33571 3.97580 3.51471 3.09106 3.01281 2.81363 2.61440 2.78012 2.56859 2.68454 2.57452 2.51104 2.88031 2.06054 2.06589 2.89349 2.06384 2.06741 2.60223 2.65819 2.63771 2.63719 2.03450 2.03978 2.06896 2.06903 2.06715 2.85151 2.06560 2.06297 2.62975 2.04634 2.62834 2.04444 2.62810 2.04577 2.62939 2.04576 2.06502 2.06505 2.06711 1.77444 1.88615 1.84560 1.98235 1.67286 1.99469 2.05177 2.07392 2.10460 2.10421 1.95842 2.22044 1.84161 2.00336 1.87725 1.79148 1.95432 1.94002 1.88743 1.93672 1.91218 1.91396 1.91061 1.92192 1.86713 2.22054 2.20475 1.85789 2.09243 2.08823 2.10250 1.84150 2.15063 2.29097 1.92532 2.11458 2.24324 1.93999 1.94462 1.92906 1.88342 1.88173 1.88264 1.87135 1.89297 1.88471 1.94893 1.95607 1.90740 2.09173 2.10625 2.08504 2.09122 2.09473 2.09722 2.08042 2.09705 2.10558 2.08141 2.09724 2.10447 1.93495 1.93449 1.90409 1.90260 1.89367 1.89312 2.08198 2.08227 2.11894 -1.91678 2.59085 0.31571 1.38309 -0.80446 -2.79299 1.16504 3.06193 -1.06036 -1.40021 2.95161 0.83417 1.27044 -1.87573 3.07241 0.96535 -1.09980 -3.11843 0.00762 2.58849 -0.54711 -0.53504 2.61254 -0.00810 3.12165 3.11669 -0.03674 -0.00401 3.12890 3.08055 -1.09089 0.95344 -1.05590 1.05585 3.10018 1.05727 -3.11417 -1.06984 1.04460 -1.05676 3.13342 -1.06807 3.11375 1.02075 -3.11614 1.06569 -1.02731 -3.14024 0.01453 0.00520 -3.12321 -3.13856 0.01253 -0.00077 -3.13287 3.13381 -0.02729 -0.01382 3.10826 3.13633 -0.01023 0.00076 3.13739 -1.06533 1.05008 3.13349 1.00590 3.12131 -1.07847 -3.13057 -1.01516 1.06825 0.01562 3.13970 -3.10670 0.01737 0.01019 3.14031 -3.12643 0.00369 3.13460 -0.00464 0.01061 -3.12862 3.13563 -0.00832 0.00556 -3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.015833 0.002754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.668023e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2252.8992864016 40 40 40 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 -0.0432837829 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.504667 0.000000 9.991568 2.103908 0.000000 9.329448 3.039270 1.635750 0.000000 11.418377 2.964539 1.594325 2.397699 0.000000 9.429761 3.024870 1.488908 2.625969 2.637266 0.000000 5.950642 5.080818 4.487697 3.532303 5.810911 4.553037 0.000000 6.742942 4.831785 4.653634 3.577141 5.871928 5.100331 1.359256 0.000000 9.584810 1.859933 3.077207 4.072027 4.349857 3.148981 4.942117 4.944290 0.000000 8.179576 2.856420 3.694442 4.167971 5.191316 3.652810 3.864929 3.903831 1.524192 0.000000 8.074918 3.505774 2.602402 1.383509 3.727575 3.194212 2.180764 2.245471 4.074035 3.655201 0.000000 4.530038 6.288891 5.719987 4.882365 7.098225 5.527970 1.420606 2.414427 5.837492 4.571457 3.570616 0.000000 6.862155 4.413203 3.370027 2.472964 4.646024 3.357883 1.362371 2.259099 4.465784 3.744342 1.377050 2.493108 0.000000 7.966995 3.862117 3.653599 2.489644 4.713084 4.409959 2.140006 1.328792 4.414365 3.753398 1.406661 3.493795 2.229782 0.000000 7.797969 4.224690 5.006687 5.567859 6.514798 4.621727 4.679122 4.906856 2.517518 1.531171 4.966437 4.973428 4.733771 5.056993 0.000000 12.502864 3.650448 2.663304 3.820636 1.471224 3.207880 7.098436 7.232916 4.847164 5.961462 5.102473 8.320205 5.895956 6.109199 7.128623 0.000000 4.023646 6.655585 5.978164 5.439844 7.418005 5.433392 2.437734 3.623009 5.908096 4.673829 4.284801 1.395819 3.004521 4.532112 4.742652 8.482728 0.000000 4.024013 7.351668 6.916985 5.919875 8.236556 6.860522 2.434554 2.875362 6.964077 5.621277 4.561601 1.395545 3.678909 4.143422 5.964280 9.526965 2.423028 0.000000 2.729830 7.977674 7.342668 6.823298 8.783323 6.708416 3.710299 4.783657 7.090130 5.795745 5.659732 2.412121 4.374443 5.819402 5.585654 9.811023 1.391606 2.796004 0.000000 2.730633 8.563002 8.125235 7.212842 9.485799 7.909480 3.707241 4.241579 7.985848 6.576806 5.872190 2.410899 4.863945 5.519463 6.645995 10.727741 2.794853 1.390868 2.426305 0.000000 13.736928 4.810484 3.918958 4.721978 2.399183 4.622530 8.192317 8.225104 6.218846 7.328701 6.089115 9.470525 6.996370 7.014191 8.563365 1.508941 9.735645 10.607703 11.078396 11.853785 0.000000 1.765196 8.824687 8.294423 7.584935 9.712213 7.829178 4.185447 5.014071 8.028789 6.640116 6.315386 2.764842 5.126603 6.214135 6.470165 10.839798 2.399811 2.400443 1.390740 1.391416 12.051585 0.000000 9.707082 2.423205 3.031654 4.282409 4.255761 2.650797 5.308515 5.555827 1.090394 2.180835 4.428159 6.123282 4.644323 5.046289 2.791777 4.527220 5.977144 7.361801 7.124195 8.315913 5.987930 8.199584 0.000000 10.300739 2.354695 3.986161 5.014633 5.072503 4.144037 5.858360 5.722995 1.093224 2.172786 5.041254 6.708761 5.496221 5.208022 2.781362 5.406083 6.791827 7.754546 7.907404 8.741271 6.703201 8.798195 1.768176 0.000000 7.532298 3.071121 3.252808 3.486228 4.834036 3.086719 2.939820 3.236994 2.151856 1.092138 2.825245 3.698522 2.700583 3.145923 2.156862 5.744276 3.795611 4.869447 5.022714 5.871518 7.107538 5.922235 2.517305 3.068306 0.000000 8.291245 3.006305 4.141247 4.337638 5.549054 4.423307 3.840550 3.512028 2.154554 1.094028 3.699608 4.604171 3.981962 3.388938 2.166495 6.443273 4.983480 5.447390 6.088050 6.464860 7.702036 6.732806 3.075238 2.514227 1.757132 0.000000 6.751805 4.908767 3.560041 2.938643 4.785761 3.131115 2.149997 3.277552 4.808985 4.191417 2.238466 2.821279 1.076608 3.291702 4.988246 5.888653 2.863461 4.106718 4.159060 5.099179 7.029679 5.103444 4.743894 5.884033 3.104834 4.655249 0.000000 7.877941 4.554784 5.031036 5.766692 6.514214 4.339792 5.055415 5.522099 2.778120 2.180165 5.287148 5.274349 4.910105 5.636698 1.094851 6.981494 4.780840 6.389222 5.566910 6.990329 8.467490 6.620410 2.606603 3.140824 2.516952 3.081697 4.929507 0.000000 8.603625 4.522628 5.661422 6.332497 7.077372 5.388203 5.634490 5.693867 2.787544 2.183501 5.813864 5.948915 5.727001 5.785027 1.094889 7.583419 5.772924 6.842144 6.545115 7.495569 8.989180 7.353766 3.157996 2.604245 3.076458 2.530724 6.039422 1.770541 0.000000 6.846684 5.023203 5.659863 5.959465 7.221625 5.271572 4.364973 4.631091 3.470377 2.171565 5.128232 4.387336 4.702386 5.066467 1.093893 7.963225 4.134733 5.235858 4.817647 5.780752 9.383669 5.587751 3.792904 3.785213 2.489956 2.503004 4.983874 1.768648 1.769277 0.000000 8.843426 3.839777 4.006188 2.911134 4.843571 5.018942 3.170868 2.101173 4.672438 4.184080 2.243968 4.460278 3.283793 1.079403 5.558303 6.228058 5.552157 4.940232 6.806312 6.313357 6.994036 7.113570 5.439220 5.307926 3.814218 3.613908 4.327105 6.243526 6.131775 5.636181 0.000000 12.711064 3.208460 2.874324 4.252804 2.092114 3.409695 7.344913 7.400651 4.322996 5.615852 5.418424 8.554977 6.236400 6.294598 6.716446 1.093071 8.696549 9.766839 10.017169 10.958751 2.165541 11.056537 4.023035 4.700293 5.598010 6.088524 6.302927 6.595184 7.031399 7.636055 6.344280 0.000000 12.271749 4.217776 2.918035 4.132173 2.085367 2.938403 7.175262 7.508395 5.079373 6.131528 5.336420 8.287972 5.898501 6.497297 7.157215 1.091683 8.285699 9.561119 9.557551 10.684144 2.169535 10.667625 4.545964 5.720380 5.823138 6.764197 5.693230 6.851154 7.683729 7.977260 6.779356 1.781780 0.000000 4.872390 6.097112 5.314859 5.019161 6.766286 4.577902 2.673309 3.929658 5.270038 4.194826 4.046487 2.159492 2.760890 4.573469 4.251651 7.716111 1.082879 3.406950 2.142808 3.877408 9.022977 3.380050 5.181294 6.195922 3.277089 4.721762 2.364636 4.096092 5.328298 3.840763 5.615583 7.913839 7.438655 0.000000 4.879232 7.380979 7.042770 5.890100 8.265126 7.209053 2.656299 2.604996 7.210242 5.917958 4.538011 2.151431 3.937208 3.854904 6.440825 9.627832 3.401803 1.081872 3.877825 2.148732 10.611438 3.384478 7.725848 7.962277 5.225125 5.569688 4.562826 6.988098 7.251971 5.768389 4.481190 9.876819 9.771942 4.299836 0.000000 2.871185 8.460533 7.779379 7.434542 9.220955 6.961157 4.584820 5.722951 7.426726 6.208906 6.373314 3.394965 5.053949 6.674832 5.803145 10.132503 2.149866 3.878547 1.082572 3.406719 11.444990 2.154246 7.323374 8.224388 5.478827 6.641179 4.659726 5.600257 6.741975 5.073826 7.683245 10.321350 9.778114 2.468062 4.960384 0.000000 2.871095 9.424499 9.054921 8.059739 10.381387 8.921066 4.581248 4.910196 8.899021 7.468373 6.705665 3.393972 5.792174 6.209098 7.535442 11.663803 3.877415 2.149331 3.406209 1.082571 12.747217 2.154187 9.291538 9.611466 6.817126 7.252593 6.092040 7.946614 8.322149 6.629548 6.900145 11.898476 11.662718 4.959942 2.478407 4.299584 0.000000 14.049377 4.698234 4.166687 4.817459 2.659528 5.141566 8.320369 8.173048 6.301339 7.410689 6.160567 9.663147 7.224708 6.897704 8.725954 2.155381 10.061545 10.722141 11.433670 12.019935 1.092764 12.327830 6.248837 6.691306 7.271298 7.637117 7.414211 8.760230 9.082360 9.539236 6.710409 2.502467 3.075855 9.423946 10.625534 11.879835 12.864887 0.000000 13.655430 5.438115 4.197626 4.709858 2.652490 4.844999 8.171267 8.269916 6.844858 7.810914 6.087780 9.428533 6.935657 7.081603 9.072803 2.155082 9.710791 10.535435 11.035719 11.770982 1.092781 11.982108 6.601214 7.445781 7.448091 8.187164 6.904849 8.958597 9.599494 9.817495 7.120587 3.073330 2.510563 9.031389 10.527577 11.414267 12.647641 1.779413 0.000000 14.572337 5.528702 4.767000 5.727517 3.354005 5.281560 9.140922 9.217995 6.801318 8.019793 7.077413 10.385084 7.923878 8.026891 9.159065 2.133847 10.563321 11.563692 11.883462 12.782609 1.093875 12.913182 6.466958 7.193889 7.864962 8.455835 7.888086 8.985178 9.523355 10.039073 8.017500 2.502291 2.504004 9.790569 11.611853 12.183236 13.701498 1.774586 1.774279 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0116,.0255,-.9561;3.2395,1.2779,.9658;2.9578,-.3125,-.3824;2.0986,-1.4774,.3796;4.3363,-1.1133,-.4009;2.389,.1102,-1.6919;-1.3639,-.8556,.6983;-1.0082,-.7756,2.0078;2.1466,2.5916,.2316;.662,2.432,.5374;.7866,-1.2159,.7323;-2.7115,-.6441,.3016;-.3005,-1.1285,-.1084;.3027,-.9914,2.0339;-.144,3.6021,-.0333;5.4716,-.6306,-1.2025;-2.9894,-.081,-.9449;-3.7489,-.9955,1.1664;-4.31,.1171,-1.3366;-5.0695,-.7843,.7842;6.6343,-1.5535,-.9316;-5.3359,-.2345,-.4659;2.3416,2.6202,-.8408;2.5442,3.5087,.6744;.2988,1.4959,.1077;.5141,2.3654,1.6194;-.3845,-1.2478,-1.175;-.0286,3.6686,-1.12;.176,4.5561,.3983;-1.2088,3.4761,.1831;.8534,-.9726,2.9621;5.6939,.397,-.9035;5.1731,-.644,-2.2525;-2.1867,.2212,-1.606;-3.5254,-1.435,2.1294;-4.5311,.5551,-2.3016;-5.8786,-1.0558,1.4502;6.9091,-1.5333,.1259;6.3904,-2.5799,-1.2164;7.4959,-1.2258,-1.5204; 0.5063783 0.0889324 0.0849987 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.95D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68446361216 -2079.68446361 1 2.073808728845e+03 -9.409741340652e+03 3.003392896903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12425 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 740000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.90D-14 1.00D-09 XBig12= 3.18D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.90D-14 1.00D-09 XBig12= 5.16D+01 1.30D+00. 120 vectors produced by pass 2 Test12= 4.90D-14 1.00D-09 XBig12= 5.04D-01 4.92D-02. 120 vectors produced by pass 3 Test12= 4.90D-14 1.00D-09 XBig12= 2.46D-03 3.56D-03. 120 vectors produced by pass 4 Test12= 4.90D-14 1.00D-09 XBig12= 7.10D-06 3.08D-04. 107 vectors produced by pass 5 Test12= 4.90D-14 1.00D-09 XBig12= 1.28D-08 1.40D-05. 43 vectors produced by pass 6 Test12= 4.90D-14 1.00D-09 XBig12= 1.81D-11 4.11D-07. 3 vectors produced by pass 7 Test12= 4.90D-14 1.00D-09 XBig12= 2.38D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 753 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.782 -23.143 256.989 18.306 -15.714 304.013 436.992 -23.643 286.907 23.639 -19.135 367.451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81581.200S 2024-02-14T16:46:59.000 -101.56064 -88.86351 -77.20080 -19.18309 -19.16793 -19.10889 -14.41329 -14.34721 -10.24536 -10.24277 -10.23779 -10.23609 -10.21943 -10.20653 -10.20504 -10.19584 -10.19517 -10.19517 -10.19312 -10.16766 -10.16317 -10.15566 -9.47519 -7.95028 -7.23966 -7.23011 -7.22976 -6.68265 -5.91395 -5.91016 -5.90447 -4.84512 -4.84438 -4.84285 -1.10918 -1.07360 -1.05804 -0.99374 -0.90738 -0.87639 -0.83070 -0.81526 -0.80398 -0.77640 -0.77094 -0.74963 -0.73672 -0.68023 -0.65532 -0.64478 -0.63608 -0.61501 -0.59517 -0.58979 -0.57804 -0.55694 -0.53377 -0.50885 -0.50024 -0.49546 -0.48567 -0.48079 -0.47383 -0.46217 -0.45631 -0.44802 -0.44479 -0.43874 -0.43414 -0.42578 -0.42100 -0.40689 -0.40588 -0.39390 -0.39291 -0.38983 -0.37908 -0.37510 -0.36548 -0.35847 -0.35308 -0.34904 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5.68600 7.30525 7.95611 9.77071 13.94965 14.01113 14.07435 17.36433 17.46606 17.48321 23.56870 23.77195 23.84576 23.85441 23.90733 23.91476 23.95205 23.97347 23.99446 24.01429 24.03239 24.09097 24.13433 24.16970 25.82512 26.10911 26.59089 35.53777 35.56684 49.89393 49.92729 49.95497 163.42284 189.14553 215.76126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.348496 0.115410 0.053137 -0.176350 -0.122654 -0.353538 0.546798 -0.201942 -0.721382 0.087135 0.089791 -0.758171 0.032010 -0.329669 -0.663274 -0.154427 0.355742 -0.056344 -0.922554 -0.688961 -0.517678 0.724815 0.253210 0.223079 0.196417 0.177939 0.192968 0.159087 0.149468 0.157727 0.180207 0.195840 0.203520 0.180354 0.174700 0.185687 0.185317 0.162650 0.166128 0.169313 -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 20 21 22 Cl S P O O O N N C C C C C C C C C C C C C C 0.348496 0.115410 0.053137 -0.176350 -0.122654 -0.353538 0.546798 -0.201942 -0.245092 0.461490 0.089791 -0.758171 0.224978 -0.149463 -0.196993 0.244933 0.536096 0.118357 -0.736867 -0.503644 -0.019587 0.724815 0.00000 1.05797206e+00 8.13585622e-01 -2.76298181e-01 4.24782405e+02 -2.31429923e+01 2.56988961e+02 1.83055071e+01 -1.57135724e+01 3.04013138e+02 -12.7998 -3.7012 -0.0018 -0.0008 0.0009 6.0605 14.6471 22.8370 25.2513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4741 22.7208 25.0921 29.8638 39.5464 55.8588 70.0373 70.3228 76.5905 86.1777 96.4224 118.8051 161.1625 193.4873 208.4520 229.2966 242.5642 245.5484 253.3081 269.5354 276.9883 308.2583 330.5413 341.3283 355.0671 375.8757 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.727,-2.068,.5436;3.5379,-.2714,-.7805;2.7431,1.1175,.5854;1.6266,2.0191,-.1994;3.8315,2.2762,.7068;2.2528,.498,1.8475;-1.4913,.4505,-.7429;-1.0607,.5278,-2.0298;2.831,-1.8703,-.1457;1.3807,-2.1278,-.5374;.4645,1.4093,-.6374;-2.7403,-.1517,-.434;-.5937,.9822,.1333;.1329,1.1088,-1.971;.9156,-3.501,-.0448;5.0147,2.1049,1.5643;-2.909,-.8203,.7796;-3.789,-.0758,-1.3517;-4.1357,-1.4018,1.0854;-5.0115,-.6695,-1.0556;5.8764,3.3308,1.3866;-5.1731,-1.3221,.1626;2.9705,-1.8853,.9356;3.497,-2.6176,-.5852;.7428,-1.352,-.1084;1.2758,-2.0627,-1.6244;-.7632,1.0296,1.1954;.9891,-3.5755,1.0451;1.5173,-4.3062,-.4787;-.1281,-3.6748,-.3224;.7129,1.2849,-2.8641;5.5373,1.196,1.255;4.6712,1.9906,2.5942;-2.0885,-.9078,1.4809;-3.6516,.4475,-2.2885;-4.2714,-1.923,2.0244;-5.8291,-.613,-1.7629;6.1995,3.4322,.3476;5.3344,4.233,1.6805;6.7644,3.2386,2.0188; Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF #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 Pyraclofos CONF434 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2252.8992864016 40 40 40 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 -0.0432837829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.504667 0.000000 9.991568 2.103908 0.000000 9.329448 3.039270 1.635750 0.000000 11.418377 2.964539 1.594325 2.397699 0.000000 9.429761 3.024870 1.488908 2.625969 2.637266 0.000000 5.950642 5.080818 4.487697 3.532303 5.810911 4.553037 0.000000 6.742942 4.831785 4.653634 3.577141 5.871928 5.100331 1.359256 0.000000 9.584810 1.859933 3.077207 4.072027 4.349857 3.148981 4.942117 4.944290 0.000000 8.179576 2.856420 3.694442 4.167971 5.191316 3.652810 3.864929 3.903831 1.524192 0.000000 8.074918 3.505774 2.602402 1.383509 3.727575 3.194212 2.180764 2.245471 4.074035 3.655201 0.000000 4.530038 6.288891 5.719987 4.882365 7.098225 5.527970 1.420606 2.414427 5.837492 4.571457 3.570616 0.000000 6.862155 4.413203 3.370027 2.472964 4.646024 3.357883 1.362371 2.259099 4.465784 3.744342 1.377050 2.493108 0.000000 7.966995 3.862117 3.653599 2.489644 4.713084 4.409959 2.140006 1.328792 4.414365 3.753398 1.406661 3.493795 2.229782 0.000000 7.797969 4.224690 5.006687 5.567859 6.514798 4.621727 4.679122 4.906856 2.517518 1.531171 4.966437 4.973428 4.733771 5.056993 0.000000 12.502864 3.650448 2.663304 3.820636 1.471224 3.207880 7.098436 7.232916 4.847164 5.961462 5.102473 8.320205 5.895956 6.109199 7.128623 0.000000 4.023646 6.655585 5.978164 5.439844 7.418005 5.433392 2.437734 3.623009 5.908096 4.673829 4.284801 1.395819 3.004521 4.532112 4.742652 8.482728 0.000000 4.024013 7.351668 6.916985 5.919875 8.236556 6.860522 2.434554 2.875362 6.964077 5.621277 4.561601 1.395545 3.678909 4.143422 5.964280 9.526965 2.423028 0.000000 2.729830 7.977674 7.342668 6.823298 8.783323 6.708416 3.710299 4.783657 7.090130 5.795745 5.659732 2.412121 4.374443 5.819402 5.585654 9.811023 1.391606 2.796004 0.000000 2.730633 8.563002 8.125235 7.212842 9.485799 7.909480 3.707241 4.241579 7.985848 6.576806 5.872190 2.410899 4.863945 5.519463 6.645995 10.727741 2.794853 1.390868 2.426305 0.000000 13.736928 4.810484 3.918958 4.721978 2.399183 4.622530 8.192317 8.225104 6.218846 7.328701 6.089115 9.470525 6.996370 7.014191 8.563365 1.508941 9.735645 10.607703 11.078396 11.853785 0.000000 1.765196 8.824687 8.294423 7.584935 9.712213 7.829178 4.185447 5.014071 8.028789 6.640116 6.315386 2.764842 5.126603 6.214135 6.470165 10.839798 2.399811 2.400443 1.390740 1.391416 12.051585 0.000000 9.707082 2.423205 3.031654 4.282409 4.255761 2.650797 5.308515 5.555827 1.090394 2.180835 4.428159 6.123282 4.644323 5.046289 2.791777 4.527220 5.977144 7.361801 7.124195 8.315913 5.987930 8.199584 0.000000 10.300739 2.354695 3.986161 5.014633 5.072503 4.144037 5.858360 5.722995 1.093224 2.172786 5.041254 6.708761 5.496221 5.208022 2.781362 5.406083 6.791827 7.754546 7.907404 8.741271 6.703201 8.798195 1.768176 0.000000 7.532298 3.071121 3.252808 3.486228 4.834036 3.086719 2.939820 3.236994 2.151856 1.092138 2.825245 3.698522 2.700583 3.145923 2.156862 5.744276 3.795611 4.869447 5.022714 5.871518 7.107538 5.922235 2.517305 3.068306 0.000000 8.291245 3.006305 4.141247 4.337638 5.549054 4.423307 3.840550 3.512028 2.154554 1.094028 3.699608 4.604171 3.981962 3.388938 2.166495 6.443273 4.983480 5.447390 6.088050 6.464860 7.702036 6.732806 3.075238 2.514227 1.757132 0.000000 6.751805 4.908767 3.560041 2.938643 4.785761 3.131115 2.149997 3.277552 4.808985 4.191417 2.238466 2.821279 1.076608 3.291702 4.988246 5.888653 2.863461 4.106718 4.159060 5.099179 7.029679 5.103444 4.743894 5.884033 3.104834 4.655249 0.000000 7.877941 4.554784 5.031036 5.766692 6.514214 4.339792 5.055415 5.522099 2.778120 2.180165 5.287148 5.274349 4.910105 5.636698 1.094851 6.981494 4.780840 6.389222 5.566910 6.990329 8.467490 6.620410 2.606603 3.140824 2.516952 3.081697 4.929507 0.000000 8.603625 4.522628 5.661422 6.332497 7.077372 5.388203 5.634490 5.693867 2.787544 2.183501 5.813864 5.948915 5.727001 5.785027 1.094889 7.583419 5.772924 6.842144 6.545115 7.495569 8.989180 7.353766 3.157996 2.604245 3.076458 2.530724 6.039422 1.770541 0.000000 6.846684 5.023203 5.659863 5.959465 7.221625 5.271572 4.364973 4.631091 3.470377 2.171565 5.128232 4.387336 4.702386 5.066467 1.093893 7.963225 4.134733 5.235858 4.817647 5.780752 9.383669 5.587751 3.792904 3.785213 2.489956 2.503004 4.983874 1.768648 1.769277 0.000000 8.843426 3.839777 4.006188 2.911134 4.843571 5.018942 3.170868 2.101173 4.672438 4.184080 2.243968 4.460278 3.283793 1.079403 5.558303 6.228058 5.552157 4.940232 6.806312 6.313357 6.994036 7.113570 5.439220 5.307926 3.814218 3.613908 4.327105 6.243526 6.131775 5.636181 0.000000 12.711064 3.208460 2.874324 4.252804 2.092114 3.409695 7.344913 7.400651 4.322996 5.615852 5.418424 8.554977 6.236400 6.294598 6.716446 1.093071 8.696549 9.766839 10.017169 10.958751 2.165541 11.056537 4.023035 4.700293 5.598010 6.088524 6.302927 6.595184 7.031399 7.636055 6.344280 0.000000 12.271749 4.217776 2.918035 4.132173 2.085367 2.938403 7.175262 7.508395 5.079373 6.131528 5.336420 8.287972 5.898501 6.497297 7.157215 1.091683 8.285699 9.561119 9.557551 10.684144 2.169535 10.667625 4.545964 5.720380 5.823138 6.764197 5.693230 6.851154 7.683729 7.977260 6.779356 1.781780 0.000000 4.872390 6.097112 5.314859 5.019161 6.766286 4.577902 2.673309 3.929658 5.270038 4.194826 4.046487 2.159492 2.760890 4.573469 4.251651 7.716111 1.082879 3.406950 2.142808 3.877408 9.022977 3.380050 5.181294 6.195922 3.277089 4.721762 2.364636 4.096092 5.328298 3.840763 5.615583 7.913839 7.438655 0.000000 4.879232 7.380979 7.042770 5.890100 8.265126 7.209053 2.656299 2.604996 7.210242 5.917958 4.538011 2.151431 3.937208 3.854904 6.440825 9.627832 3.401803 1.081872 3.877825 2.148732 10.611438 3.384478 7.725848 7.962277 5.225125 5.569688 4.562826 6.988098 7.251971 5.768389 4.481190 9.876819 9.771942 4.299836 0.000000 2.871185 8.460533 7.779379 7.434542 9.220955 6.961157 4.584820 5.722951 7.426726 6.208906 6.373314 3.394965 5.053949 6.674832 5.803145 10.132503 2.149866 3.878547 1.082572 3.406719 11.444990 2.154246 7.323374 8.224388 5.478827 6.641179 4.659726 5.600257 6.741975 5.073826 7.683245 10.321350 9.778114 2.468062 4.960384 0.000000 2.871095 9.424499 9.054921 8.059739 10.381387 8.921066 4.581248 4.910196 8.899021 7.468373 6.705665 3.393972 5.792174 6.209098 7.535442 11.663803 3.877415 2.149331 3.406209 1.082571 12.747217 2.154187 9.291538 9.611466 6.817126 7.252593 6.092040 7.946614 8.322149 6.629548 6.900145 11.898476 11.662718 4.959942 2.478407 4.299584 0.000000 14.049377 4.698234 4.166687 4.817459 2.659528 5.141566 8.320369 8.173048 6.301339 7.410689 6.160567 9.663147 7.224708 6.897704 8.725954 2.155381 10.061545 10.722141 11.433670 12.019935 1.092764 12.327830 6.248837 6.691306 7.271298 7.637117 7.414211 8.760230 9.082360 9.539236 6.710409 2.502467 3.075855 9.423946 10.625534 11.879835 12.864887 0.000000 13.655430 5.438115 4.197626 4.709858 2.652490 4.844999 8.171267 8.269916 6.844858 7.810914 6.087780 9.428533 6.935657 7.081603 9.072803 2.155082 9.710791 10.535435 11.035719 11.770982 1.092781 11.982108 6.601214 7.445781 7.448091 8.187164 6.904849 8.958597 9.599494 9.817495 7.120587 3.073330 2.510563 9.031389 10.527577 11.414267 12.647641 1.779413 0.000000 14.572337 5.528702 4.767000 5.727517 3.354005 5.281560 9.140922 9.217995 6.801318 8.019793 7.077413 10.385084 7.923878 8.026891 9.159065 2.133847 10.563321 11.563692 11.883462 12.782609 1.093875 12.913182 6.466958 7.193889 7.864962 8.455835 7.888086 8.985178 9.523355 10.039073 8.017500 2.502291 2.504004 9.790569 11.611853 12.183236 13.701498 1.774586 1.774279 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0116,.0255,-.9561;3.2395,1.2779,.9658;2.9578,-.3125,-.3824;2.0986,-1.4774,.3796;4.3363,-1.1133,-.4009;2.389,.1102,-1.6919;-1.3639,-.8556,.6983;-1.0082,-.7756,2.0078;2.1466,2.5916,.2316;.662,2.432,.5374;.7866,-1.2159,.7323;-2.7115,-.6441,.3016;-.3005,-1.1285,-.1084;.3027,-.9914,2.0339;-.144,3.6021,-.0333;5.4716,-.6306,-1.2025;-2.9894,-.081,-.9449;-3.7489,-.9955,1.1664;-4.31,.1171,-1.3366;-5.0695,-.7843,.7842;6.6343,-1.5535,-.9316;-5.3359,-.2345,-.4659;2.3416,2.6202,-.8408;2.5442,3.5087,.6744;.2988,1.4959,.1077;.5141,2.3654,1.6194;-.3845,-1.2478,-1.175;-.0286,3.6686,-1.12;.176,4.5561,.3983;-1.2088,3.4761,.1831;.8534,-.9726,2.9621;5.6939,.397,-.9035;5.1731,-.644,-2.2525;-2.1867,.2212,-1.606;-3.5254,-1.435,2.1294;-4.5311,.5551,-2.3016;-5.8786,-1.0558,1.4502;6.9091,-1.5333,.1259;6.3904,-2.5799,-1.2164;7.4959,-1.2258,-1.5204; 0.5063783 0.0889324 0.0849987 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.95D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68446361216 -2079.68446361 1 2.073808731324e+03 -9.409741341297e+03 3.003392895069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 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. PT911S 2024-02-14T16:47:42.000 -101.56064 -88.86351 -77.20080 -19.18309 -19.16793 -19.10889 -14.41329 -14.34721 -10.24536 -10.24277 -10.23779 -10.23609 -10.21943 -10.20653 -10.20504 -10.19584 -10.19517 -10.19517 -10.19312 -10.16766 -10.16317 -10.15566 -9.47519 -7.95028 -7.23966 -7.23011 -7.22976 -6.68265 -5.91395 -5.91016 -5.90447 -4.84512 -4.84438 -4.84285 -1.10918 -1.07360 -1.05804 -0.99374 -0.90738 -0.87639 -0.83070 -0.81526 -0.80398 -0.77640 -0.77094 -0.74963 -0.73672 -0.68023 -0.65532 -0.64478 -0.63608 -0.61501 -0.59517 -0.58979 -0.57804 -0.55694 -0.53377 -0.50885 -0.50024 -0.49546 -0.48567 -0.48079 -0.47383 -0.46217 -0.45631 -0.44802 -0.44479 -0.43874 -0.43414 -0.42578 -0.42100 -0.40689 -0.40588 -0.39390 -0.39291 -0.38983 -0.37908 -0.37510 -0.36548 -0.35847 -0.35308 -0.34904 -0.34207 -0.33759 -0.32713 -0.32422 -0.32171 -0.31011 -0.30802 -0.29375 -0.27738 -0.26719 -0.26134 -0.23858 -0.04640 -0.03359 -0.01691 -0.00024 0.00399 0.00436 0.00756 0.01535 0.02036 0.02183 0.02478 0.03117 0.03286 0.03743 0.04301 0.04419 0.04623 0.05021 0.05252 0.05415 0.06018 0.06321 0.06463 0.06656 0.06930 0.07145 0.07491 0.07828 0.08264 0.08574 0.08991 0.09241 0.09544 0.09684 0.10248 0.10540 0.10980 0.11176 0.11634 0.11751 0.12163 0.12521 0.12663 0.12825 0.13033 0.13317 0.13473 0.13980 0.14393 0.14760 0.14966 0.15211 0.15768 0.15891 0.16010 0.16152 0.16314 0.16616 0.16940 0.17158 0.17426 0.18258 0.18274 0.18455 0.18843 0.19008 0.19564 0.19635 0.20180 0.20274 0.20491 0.20703 0.21015 0.21455 0.21543 0.21942 0.22196 0.22229 0.22318 0.22978 0.23048 0.23176 0.23448 0.23752 0.24369 0.24686 0.24923 0.25146 0.25208 0.25722 0.25876 0.26186 0.26433 0.26869 0.27049 0.27275 0.27657 0.28238 0.28538 0.29022 0.29176 0.29956 0.30084 0.30421 0.30649 0.31104 0.31776 0.32114 0.32460 0.32653 0.32737 0.33256 0.33479 0.33822 0.34565 0.35358 0.35966 0.36105 0.36406 0.36543 0.37651 0.37937 0.38283 0.38452 0.39467 0.39617 0.39958 0.40262 0.41302 0.41716 0.42280 0.42463 0.44012 0.44533 0.44605 0.45285 0.45454 0.45850 0.46157 0.47388 0.47789 0.48786 0.49632 0.49860 0.50427 0.51041 0.51885 0.52919 0.53584 0.53924 0.55161 0.55437 0.56180 0.56418 0.56579 0.58073 0.58472 0.58882 0.59421 0.60133 0.60905 0.61144 0.62225 0.62752 0.63206 0.63645 0.64172 0.64613 0.65518 0.65969 0.66855 0.67020 0.67613 0.67839 0.68508 0.68829 0.68993 0.69768 0.70366 0.70468 0.71289 0.71892 0.72119 0.72662 0.73222 0.74190 0.74672 0.74810 0.75454 0.75969 0.76833 0.77448 0.78115 0.78299 0.79406 0.79987 0.80613 0.81478 0.82341 0.84135 0.84604 0.84753 0.85146 0.85544 0.86222 0.86235 0.86487 0.87267 0.87714 0.88369 0.89070 0.89365 0.90598 0.90989 0.91457 0.91903 0.92669 0.93732 0.94852 0.95246 0.95521 0.96800 0.97852 0.98144 0.98928 0.99307 1.00382 1.01048 1.01784 1.02531 1.03596 1.04628 1.05428 1.06500 1.06616 1.07157 1.07901 1.08163 1.08722 1.09506 1.10532 1.12074 1.13682 1.14221 1.14726 1.16320 1.17398 1.18978 1.19339 1.19733 1.20662 1.21394 1.23760 1.24173 1.24952 1.26625 1.28288 1.28588 1.28993 1.29873 1.30165 1.31413 1.33969 1.35233 1.37449 1.38980 1.39162 1.43721 1.44703 1.46128 1.46727 1.47959 1.49179 1.50247 1.50921 1.51671 1.51928 1.53258 1.54360 1.55672 1.55871 1.56240 1.57302 1.57976 1.59088 1.59917 1.59937 1.60896 1.61359 1.61722 1.62288 1.62800 1.63599 1.63799 1.64841 1.65577 1.66225 1.67363 1.68590 1.69354 1.69812 1.70403 1.70854 1.72398 1.72958 1.73329 1.74012 1.74967 1.75848 1.76087 1.76795 1.77444 1.79517 1.80114 1.81240 1.81736 1.82989 1.84099 1.84966 1.86022 1.87078 1.88436 1.89451 1.90475 1.91496 1.92220 1.93055 1.94140 1.95434 1.96452 1.97119 1.97797 1.98877 2.00410 2.01059 2.01523 2.02577 2.05060 2.05604 2.06257 2.07381 2.07629 2.08291 2.08984 2.09858 2.11028 2.11908 2.13897 2.17153 2.17428 2.18526 2.21710 2.22233 2.23170 2.26059 2.26231 2.28083 2.29497 2.32277 2.32818 2.33722 2.34285 2.35447 2.35741 2.37557 2.39384 2.41161 2.42585 2.44581 2.46291 2.47103 2.47965 2.49965 2.51914 2.53333 2.53540 2.53953 2.55689 2.56375 2.57345 2.57968 2.58725 2.61318 2.61628 2.62234 2.62439 2.63211 2.63765 2.65060 2.66695 2.66996 2.67216 2.68257 2.69588 2.71044 2.71984 2.72994 2.74082 2.74552 2.76211 2.77837 2.78552 2.78886 2.79591 2.79667 2.81282 2.81722 2.82221 2.83870 2.84559 2.84812 2.85891 2.86214 2.88068 2.88984 2.89731 2.91003 2.91271 2.91977 2.92925 2.93921 2.94882 2.95191 2.97043 3.00295 3.01563 3.04569 3.05339 3.06973 3.07886 3.08320 3.09039 3.14131 3.17392 3.18171 3.20540 3.20774 3.24666 3.25351 3.27868 3.33479 3.34065 3.36501 3.37860 3.40928 3.45038 3.48465 3.54705 3.57560 3.59461 3.61985 3.70438 3.72777 3.74621 3.76734 3.80435 3.81705 3.81917 3.82028 3.82745 3.85099 3.89305 3.92781 3.97944 3.98681 4.01492 4.12767 4.14578 4.14751 4.17831 4.20501 4.22531 4.23886 4.25333 4.59350 4.83617 5.01035 5.06561 5.08203 5.09129 5.10884 5.13582 5.16262 5.25871 5.44179 5.44866 5.68600 7.30525 7.95611 9.77071 13.94965 14.01113 14.07436 17.36433 17.46606 17.48321 23.56870 23.77195 23.84576 23.85441 23.90733 23.91476 23.95205 23.97347 23.99446 24.01429 24.03239 24.09097 24.13433 24.16970 25.82512 26.10911 26.59089 35.53777 35.56684 49.89393 49.92729 49.95497 163.42284 189.14553 215.76126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.348496 0.115410 0.053137 -0.176350 -0.122654 -0.353538 0.546798 -0.201943 -0.721382 0.087134 0.089791 -0.758171 0.032010 -0.329669 -0.663274 -0.154427 0.355742 -0.056344 -0.922554 -0.688960 -0.517678 0.724815 0.253210 0.223079 0.196417 0.177939 0.192968 0.159087 0.149468 0.157727 0.180207 0.195840 0.203520 0.180354 0.174700 0.185687 0.185317 0.162650 0.166128 0.169313 0.00000 2.6891 2.0679 -0.7023 3.4642 -143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732 5.2767 -0.2867 -4.9900 5.5947 -4.4360 0.5732 306.9947 29.1373 -6.7592 21.8407 -18.7943 -17.7996 1.9991 -7.6470 -0.0492 21.6184 -13070.7397 -1880.6883 -1135.4554 -74.1232 -586.2689 38.6294 34.9295 46.0707 -14.2640 -2579.7527 -2322.6728 -499.3177 -32.9540 -17.0145 -29.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-02-14T00:00:00.000 0 Wavefunction Pyraclofos CONF434 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6844636 RMSD=4.770e-09 Dipole=1.2310705,-0.4890803,0.3206817 Quadrupole=5.5317449,-2.2605345,-3.2712104,-2.5436161,3.4136955,1.277311 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.7269639672 -2.0680268565 0.5435855238 0 3.5378638432 -0.2713563761 -0.7805459768 0 2.7431074136 1.1174744668 0.5854487905 0 1.6265716162 2.0191480672 -0.1994154663 0 3.8314707199 2.276180507 0.7068478538 0 2.2527756109 0.4980134575 1.8474675221 0 -1.4912795721 0.4504520694 -0.74288639 0 -1.060701689 0.5278007608 -2.0298199112 0 2.8309836283 -1.8703133357 -0.1457175961 0 1.3806514049 -2.1278137917 -0.5373700604 0 0.4645353251 1.4093051007 -0.6374334082 0 -2.7403332951 -0.1517014536 -0.4340209209 0 -0.5937057704 0.9822112197 0.1332693823 0 0.1328849661 1.108816284 -1.9710034146 0 0.9156047789 -3.5009657326 -0.0447543642 0 5.0146901673 2.1049092187 1.5642607777 0 -2.9089528385 -0.8203004421 0.7795904723 0 -3.7889754485 -0.0758455415 -1.3517027801 0 -4.1357139732 -1.4017879507 1.0853623756 0 -5.0114548302 -0.6694643162 -1.0556034689 0 5.8764258188 3.3307765409 1.3865998478 0 -5.1731357619 -1.3221375092 0.1625573128 0 2.9704768253 -1.8852929389 0.9356128956 0 3.4969768191 -2.6175818496 -0.5852405925 0 0.7428221516 -1.3519778191 -0.1083968868 0 1.2758158898 -2.0626956166 -1.6244147953 0 -0.7631931041 1.0296268396 1.1953946277 0 0.98912994 -3.575458707 1.0450825125 0 1.5172914533 -4.3062447016 -0.4786666392 0 -0.1280767481 -3.6748219871 -0.3224304446 0 0.7128834876 1.2849171449 -2.8641445863 0 5.5372552239 1.1960128841 1.2550077711 0 4.6712185364 1.9905850325 2.5941776971 0 -2.0884770132 -0.9078015003 1.4808685713 0 -3.65157548 0.4475190755 -2.2885369542 0 -4.2714049345 -1.9230309592 2.0244336407 0 -5.8290673804 -0.6130215613 -1.7629116304 0 6.1995377794 3.4321694205 0.3476333083 0 5.3343613031 4.2329785871 1.6804823798 0 6.7643712634 3.2386412266 2.0187604078 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.727,-2.068,.5436;3.5379,-.2714,-.7805;2.7431,1.1175,.5854;1.6266,2.0191,-.1994;3.8315,2.2762,.7068;2.2528,.498,1.8475;-1.4913,.4505,-.7429;-1.0607,.5278,-2.0298;2.831,-1.8703,-.1457;1.3807,-2.1278,-.5374;.4645,1.4093,-.6374;-2.7403,-.1517,-.434;-.5937,.9822,.1333;.1329,1.1088,-1.971;.9156,-3.501,-.0448;5.0147,2.1049,1.5643;-2.909,-.8203,.7796;-3.789,-.0758,-1.3517;-4.1357,-1.4018,1.0854;-5.0115,-.6695,-1.0556;5.8764,3.3308,1.3866;-5.1731,-1.3221,.1626;2.9705,-1.8853,.9356;3.497,-2.6176,-.5852;.7428,-1.352,-.1084;1.2758,-2.0627,-1.6244;-.7632,1.0296,1.1954;.9891,-3.5755,1.0451;1.5173,-4.3062,-.4787;-.1281,-3.6748,-.3224;.7129,1.2849,-2.8641;5.5373,1.196,1.255;4.6712,1.9906,2.5942;-2.0885,-.9078,1.4809;-3.6516,.4475,-2.2885;-4.2714,-1.923,2.0244;-5.8291,-.613,-1.7629;6.1995,3.4322,.3476;5.3344,4.233,1.6805;6.7644,3.2386,2.0188; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF #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 Pyraclofos CONF434 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 981 638 94 94 2252.8992864016 40 40 40 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 -0.0432837829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.504667 0.000000 9.991568 2.103908 0.000000 9.329448 3.039270 1.635750 0.000000 11.418377 2.964539 1.594325 2.397699 0.000000 9.429761 3.024870 1.488908 2.625969 2.637266 0.000000 5.950642 5.080818 4.487697 3.532303 5.810911 4.553037 0.000000 6.742942 4.831785 4.653634 3.577141 5.871928 5.100331 1.359256 0.000000 9.584810 1.859933 3.077207 4.072027 4.349857 3.148981 4.942117 4.944290 0.000000 8.179576 2.856420 3.694442 4.167971 5.191316 3.652810 3.864929 3.903831 1.524192 0.000000 8.074918 3.505774 2.602402 1.383509 3.727575 3.194212 2.180764 2.245471 4.074035 3.655201 0.000000 4.530038 6.288891 5.719987 4.882365 7.098225 5.527970 1.420606 2.414427 5.837492 4.571457 3.570616 0.000000 6.862155 4.413203 3.370027 2.472964 4.646024 3.357883 1.362371 2.259099 4.465784 3.744342 1.377050 2.493108 0.000000 7.966995 3.862117 3.653599 2.489644 4.713084 4.409959 2.140006 1.328792 4.414365 3.753398 1.406661 3.493795 2.229782 0.000000 7.797969 4.224690 5.006687 5.567859 6.514798 4.621727 4.679122 4.906856 2.517518 1.531171 4.966437 4.973428 4.733771 5.056993 0.000000 12.502864 3.650448 2.663304 3.820636 1.471224 3.207880 7.098436 7.232916 4.847164 5.961462 5.102473 8.320205 5.895956 6.109199 7.128623 0.000000 4.023646 6.655585 5.978164 5.439844 7.418005 5.433392 2.437734 3.623009 5.908096 4.673829 4.284801 1.395819 3.004521 4.532112 4.742652 8.482728 0.000000 4.024013 7.351668 6.916985 5.919875 8.236556 6.860522 2.434554 2.875362 6.964077 5.621277 4.561601 1.395545 3.678909 4.143422 5.964280 9.526965 2.423028 0.000000 2.729830 7.977674 7.342668 6.823298 8.783323 6.708416 3.710299 4.783657 7.090130 5.795745 5.659732 2.412121 4.374443 5.819402 5.585654 9.811023 1.391606 2.796004 0.000000 2.730633 8.563002 8.125235 7.212842 9.485799 7.909480 3.707241 4.241579 7.985848 6.576806 5.872190 2.410899 4.863945 5.519463 6.645995 10.727741 2.794853 1.390868 2.426305 0.000000 13.736928 4.810484 3.918958 4.721978 2.399183 4.622530 8.192317 8.225104 6.218846 7.328701 6.089115 9.470525 6.996370 7.014191 8.563365 1.508941 9.735645 10.607703 11.078396 11.853785 0.000000 1.765196 8.824687 8.294423 7.584935 9.712213 7.829178 4.185447 5.014071 8.028789 6.640116 6.315386 2.764842 5.126603 6.214135 6.470165 10.839798 2.399811 2.400443 1.390740 1.391416 12.051585 0.000000 9.707082 2.423205 3.031654 4.282409 4.255761 2.650797 5.308515 5.555827 1.090394 2.180835 4.428159 6.123282 4.644323 5.046289 2.791777 4.527220 5.977144 7.361801 7.124195 8.315913 5.987930 8.199584 0.000000 10.300739 2.354695 3.986161 5.014633 5.072503 4.144037 5.858360 5.722995 1.093224 2.172786 5.041254 6.708761 5.496221 5.208022 2.781362 5.406083 6.791827 7.754546 7.907404 8.741271 6.703201 8.798195 1.768176 0.000000 7.532298 3.071121 3.252808 3.486228 4.834036 3.086719 2.939820 3.236994 2.151856 1.092138 2.825245 3.698522 2.700583 3.145923 2.156862 5.744276 3.795611 4.869447 5.022714 5.871518 7.107538 5.922235 2.517305 3.068306 0.000000 8.291245 3.006305 4.141247 4.337638 5.549054 4.423307 3.840550 3.512028 2.154554 1.094028 3.699608 4.604171 3.981962 3.388938 2.166495 6.443273 4.983480 5.447390 6.088050 6.464860 7.702036 6.732806 3.075238 2.514227 1.757132 0.000000 6.751805 4.908767 3.560041 2.938643 4.785761 3.131115 2.149997 3.277552 4.808985 4.191417 2.238466 2.821279 1.076608 3.291702 4.988246 5.888653 2.863461 4.106718 4.159060 5.099179 7.029679 5.103444 4.743894 5.884033 3.104834 4.655249 0.000000 7.877941 4.554784 5.031036 5.766692 6.514214 4.339792 5.055415 5.522099 2.778120 2.180165 5.287148 5.274349 4.910105 5.636698 1.094851 6.981494 4.780840 6.389222 5.566910 6.990329 8.467490 6.620410 2.606603 3.140824 2.516952 3.081697 4.929507 0.000000 8.603625 4.522628 5.661422 6.332497 7.077372 5.388203 5.634490 5.693867 2.787544 2.183501 5.813864 5.948915 5.727001 5.785027 1.094889 7.583419 5.772924 6.842144 6.545115 7.495569 8.989180 7.353766 3.157996 2.604245 3.076458 2.530724 6.039422 1.770541 0.000000 6.846684 5.023203 5.659863 5.959465 7.221625 5.271572 4.364973 4.631091 3.470377 2.171565 5.128232 4.387336 4.702386 5.066467 1.093893 7.963225 4.134733 5.235858 4.817647 5.780752 9.383669 5.587751 3.792904 3.785213 2.489956 2.503004 4.983874 1.768648 1.769277 0.000000 8.843426 3.839777 4.006188 2.911134 4.843571 5.018942 3.170868 2.101173 4.672438 4.184080 2.243968 4.460278 3.283793 1.079403 5.558303 6.228058 5.552157 4.940232 6.806312 6.313357 6.994036 7.113570 5.439220 5.307926 3.814218 3.613908 4.327105 6.243526 6.131775 5.636181 0.000000 12.711064 3.208460 2.874324 4.252804 2.092114 3.409695 7.344913 7.400651 4.322996 5.615852 5.418424 8.554977 6.236400 6.294598 6.716446 1.093071 8.696549 9.766839 10.017169 10.958751 2.165541 11.056537 4.023035 4.700293 5.598010 6.088524 6.302927 6.595184 7.031399 7.636055 6.344280 0.000000 12.271749 4.217776 2.918035 4.132173 2.085367 2.938403 7.175262 7.508395 5.079373 6.131528 5.336420 8.287972 5.898501 6.497297 7.157215 1.091683 8.285699 9.561119 9.557551 10.684144 2.169535 10.667625 4.545964 5.720380 5.823138 6.764197 5.693230 6.851154 7.683729 7.977260 6.779356 1.781780 0.000000 4.872390 6.097112 5.314859 5.019161 6.766286 4.577902 2.673309 3.929658 5.270038 4.194826 4.046487 2.159492 2.760890 4.573469 4.251651 7.716111 1.082879 3.406950 2.142808 3.877408 9.022977 3.380050 5.181294 6.195922 3.277089 4.721762 2.364636 4.096092 5.328298 3.840763 5.615583 7.913839 7.438655 0.000000 4.879232 7.380979 7.042770 5.890100 8.265126 7.209053 2.656299 2.604996 7.210242 5.917958 4.538011 2.151431 3.937208 3.854904 6.440825 9.627832 3.401803 1.081872 3.877825 2.148732 10.611438 3.384478 7.725848 7.962277 5.225125 5.569688 4.562826 6.988098 7.251971 5.768389 4.481190 9.876819 9.771942 4.299836 0.000000 2.871185 8.460533 7.779379 7.434542 9.220955 6.961157 4.584820 5.722951 7.426726 6.208906 6.373314 3.394965 5.053949 6.674832 5.803145 10.132503 2.149866 3.878547 1.082572 3.406719 11.444990 2.154246 7.323374 8.224388 5.478827 6.641179 4.659726 5.600257 6.741975 5.073826 7.683245 10.321350 9.778114 2.468062 4.960384 0.000000 2.871095 9.424499 9.054921 8.059739 10.381387 8.921066 4.581248 4.910196 8.899021 7.468373 6.705665 3.393972 5.792174 6.209098 7.535442 11.663803 3.877415 2.149331 3.406209 1.082571 12.747217 2.154187 9.291538 9.611466 6.817126 7.252593 6.092040 7.946614 8.322149 6.629548 6.900145 11.898476 11.662718 4.959942 2.478407 4.299584 0.000000 14.049377 4.698234 4.166687 4.817459 2.659528 5.141566 8.320369 8.173048 6.301339 7.410689 6.160567 9.663147 7.224708 6.897704 8.725954 2.155381 10.061545 10.722141 11.433670 12.019935 1.092764 12.327830 6.248837 6.691306 7.271298 7.637117 7.414211 8.760230 9.082360 9.539236 6.710409 2.502467 3.075855 9.423946 10.625534 11.879835 12.864887 0.000000 13.655430 5.438115 4.197626 4.709858 2.652490 4.844999 8.171267 8.269916 6.844858 7.810914 6.087780 9.428533 6.935657 7.081603 9.072803 2.155082 9.710791 10.535435 11.035719 11.770982 1.092781 11.982108 6.601214 7.445781 7.448091 8.187164 6.904849 8.958597 9.599494 9.817495 7.120587 3.073330 2.510563 9.031389 10.527577 11.414267 12.647641 1.779413 0.000000 14.572337 5.528702 4.767000 5.727517 3.354005 5.281560 9.140922 9.217995 6.801318 8.019793 7.077413 10.385084 7.923878 8.026891 9.159065 2.133847 10.563321 11.563692 11.883462 12.782609 1.093875 12.913182 6.466958 7.193889 7.864962 8.455835 7.888086 8.985178 9.523355 10.039073 8.017500 2.502291 2.504004 9.790569 11.611853 12.183236 13.701498 1.774586 1.774279 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0116,.0255,-.9561;3.2395,1.2779,.9658;2.9578,-.3125,-.3824;2.0986,-1.4774,.3796;4.3363,-1.1133,-.4009;2.389,.1102,-1.6919;-1.3639,-.8556,.6983;-1.0082,-.7756,2.0078;2.1466,2.5916,.2316;.662,2.432,.5374;.7866,-1.2159,.7323;-2.7115,-.6441,.3016;-.3005,-1.1285,-.1084;.3027,-.9914,2.0339;-.144,3.6021,-.0333;5.4716,-.6306,-1.2025;-2.9894,-.081,-.9449;-3.7489,-.9955,1.1664;-4.31,.1171,-1.3366;-5.0695,-.7843,.7842;6.6343,-1.5535,-.9316;-5.3359,-.2345,-.4659;2.3416,2.6202,-.8408;2.5442,3.5087,.6744;.2988,1.4959,.1077;.5141,2.3654,1.6194;-.3845,-1.2478,-1.175;-.0286,3.6686,-1.12;.176,4.5561,.3983;-1.2088,3.4761,.1831;.8534,-.9726,2.9621;5.6939,.397,-.9035;5.1731,-.644,-2.2525;-2.1867,.2212,-1.606;-3.5254,-1.435,2.1294;-4.5311,.5551,-2.3016;-5.8786,-1.0558,1.4502;6.9091,-1.5333,.1259;6.3904,-2.5799,-1.2164;7.4959,-1.2258,-1.5204; 0.5063783 0.0889324 0.0849987 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 615 1.00D-06 EigRej= 8.95D-07 NBFU= 615 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= 615 615 615 615 615 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68446361215 -2079.68446361 1 2.073808731324e+03 -9.409741341297e+03 3.003392895069e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896405 LenY= 4245488723 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6814 264.84 0.6278 0.000 94 95 0.69332 -2079.51242374 2 Singlet-A 4.7789 259.44 0.0215 0.000 91 95 0.28943 94 96 0.63214 3 Singlet-A 5.2870 234.51 0.0169 0.000 93 95 0.67827 93 97 0.13376 4 Singlet-A 5.4236 228.60 0.0169 0.000 92 95 0.57033 92 97 0.22073 93 97 -0.30549 5 Singlet-A 5.4639 226.91 0.0007 0.000 92 95 -0.12329 92 97 0.10964 94 97 0.65747 6 Singlet-A 5.5249 224.41 0.0066 0.000 91 95 -0.16014 92 95 -0.30150 92 96 0.23374 92 97 0.21212 93 95 0.12566 93 96 0.38071 93 97 -0.30987 7 Singlet-A 5.5383 223.87 0.0141 0.000 91 95 -0.16762 92 95 0.22744 92 96 0.28074 92 97 -0.18804 93 95 -0.10280 93 96 0.33784 93 97 0.33559 94 96 0.11690 94 97 0.18846 8 Singlet-A 5.7546 215.45 0.0161 0.000 91 95 0.17740 93 96 0.12134 94 98 -0.15917 94 99 0.58934 94 100 -0.12245 94 101 0.14132 9 Singlet-A 5.7921 214.06 0.0853 0.000 90 96 0.17049 91 95 0.45008 92 96 -0.11931 93 96 0.37414 94 96 -0.19730 94 99 -0.18838 10 Singlet-A 5.9111 209.75 0.0457 0.000 91 95 0.19854 92 96 0.46762 93 96 -0.21909 94 98 -0.29745 94 100 0.18888 94 101 -0.19895 PT35952.400S 2024-02-14T17:12:55.000 -101.56064 -88.86351 -77.20080 -19.18309 -19.16793 -19.10889 -14.41329 -14.34721 -10.24536 -10.24277 -10.23779 -10.23609 -10.21943 -10.20653 -10.20504 -10.19584 -10.19517 -10.19517 -10.19312 -10.16766 -10.16317 -10.15566 -9.47519 -7.95028 -7.23966 -7.23011 -7.22976 -6.68265 -5.91395 -5.91016 -5.90447 -4.84512 -4.84438 -4.84285 -1.10918 -1.07360 -1.05804 -0.99374 -0.90738 -0.87639 -0.83070 -0.81526 -0.80398 -0.77640 -0.77094 -0.74963 -0.73672 -0.68023 -0.65532 -0.64478 -0.63608 -0.61501 -0.59517 -0.58979 -0.57804 -0.55694 -0.53377 -0.50885 -0.50024 -0.49546 -0.48567 -0.48079 -0.47383 -0.46217 -0.45631 -0.44802 -0.44479 -0.43874 -0.43414 -0.42578 -0.42100 -0.40689 -0.40588 -0.39390 -0.39291 -0.38983 -0.37908 -0.37510 -0.36548 -0.35847 -0.35308 -0.34904 -0.34207 -0.33759 -0.32713 -0.32422 -0.32171 -0.31011 -0.30802 -0.29375 -0.27738 -0.26719 -0.26134 -0.23858 -0.04640 -0.03359 -0.01691 -0.00024 0.00399 0.00436 0.00756 0.01535 0.02036 0.02183 0.02478 0.03117 0.03286 0.03743 0.04301 0.04419 0.04623 0.05021 0.05252 0.05415 0.06018 0.06321 0.06463 0.06656 0.06930 0.07145 0.07491 0.07828 0.08264 0.08574 0.08991 0.09241 0.09544 0.09684 0.10248 0.10540 0.10980 0.11176 0.11634 0.11751 0.12163 0.12521 0.12663 0.12825 0.13033 0.13317 0.13473 0.13980 0.14393 0.14760 0.14966 0.15211 0.15768 0.15891 0.16010 0.16152 0.16314 0.16616 0.16940 0.17158 0.17426 0.18258 0.18274 0.18455 0.18843 0.19008 0.19564 0.19635 0.20180 0.20274 0.20491 0.20703 0.21015 0.21455 0.21543 0.21942 0.22196 0.22229 0.22318 0.22978 0.23048 0.23176 0.23448 0.23752 0.24369 0.24686 0.24923 0.25146 0.25208 0.25722 0.25876 0.26186 0.26433 0.26869 0.27049 0.27275 0.27657 0.28238 0.28538 0.29022 0.29176 0.29956 0.30084 0.30421 0.30649 0.31104 0.31776 0.32114 0.32460 0.32653 0.32737 0.33256 0.33479 0.33822 0.34565 0.35358 0.35966 0.36105 0.36406 0.36543 0.37651 0.37937 0.38283 0.38452 0.39467 0.39617 0.39958 0.40262 0.41302 0.41716 0.42280 0.42463 0.44012 0.44533 0.44605 0.45285 0.45454 0.45850 0.46157 0.47388 0.47789 0.48786 0.49632 0.49860 0.50427 0.51041 0.51885 0.52919 0.53584 0.53924 0.55161 0.55437 0.56180 0.56418 0.56579 0.58073 0.58472 0.58882 0.59421 0.60133 0.60905 0.61144 0.62225 0.62752 0.63206 0.63645 0.64172 0.64613 0.65518 0.65969 0.66855 0.67020 0.67613 0.67839 0.68508 0.68829 0.68993 0.69768 0.70366 0.70468 0.71289 0.71892 0.72119 0.72662 0.73222 0.74190 0.74672 0.74810 0.75454 0.75969 0.76833 0.77448 0.78115 0.78299 0.79406 0.79987 0.80613 0.81478 0.82341 0.84135 0.84604 0.84753 0.85146 0.85544 0.86222 0.86235 0.86487 0.87267 0.87714 0.88369 0.89070 0.89365 0.90598 0.90989 0.91457 0.91903 0.92669 0.93732 0.94852 0.95246 0.95521 0.96800 0.97852 0.98144 0.98928 0.99307 1.00382 1.01048 1.01784 1.02531 1.03596 1.04628 1.05428 1.06500 1.06616 1.07157 1.07901 1.08163 1.08722 1.09506 1.10532 1.12074 1.13682 1.14221 1.14726 1.16320 1.17398 1.18978 1.19339 1.19733 1.20662 1.21394 1.23760 1.24173 1.24952 1.26625 1.28288 1.28588 1.28993 1.29873 1.30165 1.31413 1.33969 1.35233 1.37449 1.38980 1.39162 1.43721 1.44703 1.46128 1.46727 1.47959 1.49179 1.50247 1.50921 1.51671 1.51928 1.53258 1.54360 1.55672 1.55871 1.56240 1.57302 1.57976 1.59088 1.59917 1.59937 1.60896 1.61359 1.61722 1.62288 1.62800 1.63599 1.63799 1.64841 1.65577 1.66225 1.67363 1.68590 1.69354 1.69812 1.70403 1.70854 1.72398 1.72958 1.73329 1.74012 1.74967 1.75848 1.76087 1.76795 1.77444 1.79517 1.80114 1.81240 1.81736 1.82989 1.84099 1.84966 1.86022 1.87078 1.88436 1.89451 1.90475 1.91496 1.92220 1.93055 1.94140 1.95434 1.96452 1.97119 1.97797 1.98877 2.00410 2.01059 2.01523 2.02577 2.05060 2.05604 2.06257 2.07381 2.07629 2.08291 2.08984 2.09858 2.11028 2.11908 2.13897 2.17153 2.17428 2.18526 2.21710 2.22233 2.23170 2.26059 2.26231 2.28083 2.29497 2.32277 2.32818 2.33722 2.34285 2.35447 2.35741 2.37557 2.39384 2.41161 2.42585 2.44581 2.46291 2.47103 2.47965 2.49965 2.51914 2.53333 2.53540 2.53953 2.55689 2.56375 2.57345 2.57968 2.58725 2.61318 2.61628 2.62234 2.62439 2.63211 2.63765 2.65060 2.66695 2.66996 2.67216 2.68257 2.69588 2.71044 2.71984 2.72994 2.74082 2.74552 2.76211 2.77837 2.78552 2.78886 2.79591 2.79667 2.81282 2.81722 2.82221 2.83870 2.84559 2.84812 2.85891 2.86214 2.88068 2.88984 2.89731 2.91003 2.91271 2.91977 2.92925 2.93921 2.94882 2.95191 2.97043 3.00295 3.01563 3.04569 3.05339 3.06973 3.07886 3.08320 3.09039 3.14131 3.17392 3.18171 3.20540 3.20774 3.24666 3.25351 3.27868 3.33479 3.34065 3.36501 3.37860 3.40928 3.45038 3.48465 3.54705 3.57560 3.59461 3.61985 3.70438 3.72777 3.74621 3.76734 3.80435 3.81705 3.81917 3.82028 3.82745 3.85099 3.89305 3.92781 3.97944 3.98681 4.01492 4.12767 4.14578 4.14751 4.17831 4.20501 4.22531 4.23886 4.25333 4.59350 4.83617 5.01035 5.06561 5.08203 5.09129 5.10884 5.13582 5.16262 5.25871 5.44179 5.44866 5.68600 7.30525 7.95611 9.77071 13.94965 14.01113 14.07436 17.36433 17.46606 17.48321 23.56870 23.77195 23.84576 23.85441 23.90733 23.91476 23.95205 23.97347 23.99446 24.01429 24.03239 24.09097 24.13433 24.16970 25.82512 26.10911 26.59089 35.53777 35.56684 49.89393 49.92729 49.95497 163.42284 189.14553 215.76126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.348496 0.115410 0.053137 -0.176350 -0.122654 -0.353538 0.546798 -0.201943 -0.721382 0.087134 0.089791 -0.758171 0.032010 -0.329669 -0.663274 -0.154427 0.355742 -0.056344 -0.922554 -0.688960 -0.517678 0.724815 0.253210 0.223079 0.196417 0.177939 0.192968 0.159087 0.149468 0.157727 0.180207 0.195840 0.203520 0.180354 0.174700 0.185687 0.185317 0.162650 0.166128 0.169313 -0.00000 2.6891 2.0679 -0.7023 3.4642 -143.4645 -149.0279 -153.7311 5.5947 -4.4360 0.5732 5.2767 -0.2867 -4.9900 5.5947 -4.4360 0.5732 306.9947 29.1373 -6.7592 21.8407 -18.7943 -17.7996 1.9991 -7.6470 -0.0492 21.6184 -13070.7397 -1880.6883 -1135.4554 -74.1232 -586.2689 38.6294 34.9295 46.0707 -14.2640 -2579.7527 -2322.6728 -499.3177 -32.9540 -17.0145 -29.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-02-14T00:00:00.000 0 Electronic spectrum Pyraclofos CONF434 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.6844636 RMSD=5.077e-09 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.7269639672 -2.0680268565 0.5435855238 0 3.5378638432 -0.2713563761 -0.7805459768 0 2.7431074136 1.1174744668 0.5854487905 0 1.6265716162 2.0191480672 -0.1994154663 0 3.8314707199 2.276180507 0.7068478538 0 2.2527756109 0.4980134575 1.8474675221 0 -1.4912795721 0.4504520694 -0.74288639 0 -1.060701689 0.5278007608 -2.0298199112 0 2.8309836283 -1.8703133357 -0.1457175961 0 1.3806514049 -2.1278137917 -0.5373700604 0 0.4645353251 1.4093051007 -0.6374334082 0 -2.7403332951 -0.1517014536 -0.4340209209 0 -0.5937057704 0.9822112197 0.1332693823 0 0.1328849661 1.108816284 -1.9710034146 0 0.9156047789 -3.5009657326 -0.0447543642 0 5.0146901673 2.1049092187 1.5642607777 0 -2.9089528385 -0.8203004421 0.7795904723 0 -3.7889754485 -0.0758455415 -1.3517027801 0 -4.1357139732 -1.4017879507 1.0853623756 0 -5.0114548302 -0.6694643162 -1.0556034689 0 5.8764258188 3.3307765409 1.3865998478 0 -5.1731357619 -1.3221375092 0.1625573128 0 2.9704768253 -1.8852929389 0.9356128956 0 3.4969768191 -2.6175818496 -0.5852405925 0 0.7428221516 -1.3519778191 -0.1083968868 0 1.2758158898 -2.0626956166 -1.6244147953 0 -0.7631931041 1.0296268396 1.1953946277 0 0.98912994 -3.575458707 1.0450825125 0 1.5172914533 -4.3062447016 -0.4786666392 0 -0.1280767481 -3.6748219871 -0.3224304446 0 0.7128834876 1.2849171449 -2.8641445863 0 5.5372552239 1.1960128841 1.2550077711 0 4.6712185364 1.9905850325 2.5941776971 0 -2.0884770132 -0.9078015003 1.4808685713 0 -3.65157548 0.4475190755 -2.2885369542 0 -4.2714049345 -1.9230309592 2.0244336407 0 -5.8290673804 -0.6130215613 -1.7629116304 0 6.1995377794 3.4321694205 0.3476333083 0 5.3343613031 4.2329785871 1.6804823798 0 6.7643712634 3.2386412266 2.0187604078 Gaussian 16 14-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H18ClN2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.727,-2.068,.5436;3.5379,-.2714,-.7805;2.7431,1.1175,.5854;1.6266,2.0191,-.1994;3.8315,2.2762,.7068;2.2528,.498,1.8475;-1.4913,.4505,-.7429;-1.0607,.5278,-2.0298;2.831,-1.8703,-.1457;1.3807,-2.1278,-.5374;.4645,1.4093,-.6374;-2.7403,-.1517,-.434;-.5937,.9822,.1333;.1329,1.1088,-1.971;.9156,-3.501,-.0448;5.0147,2.1049,1.5643;-2.909,-.8203,.7796;-3.789,-.0758,-1.3517;-4.1357,-1.4018,1.0854;-5.0115,-.6695,-1.0556;5.8764,3.3308,1.3866;-5.1731,-1.3221,.1626;2.9705,-1.8853,.9356;3.497,-2.6176,-.5852;.7428,-1.352,-.1084;1.2758,-2.0627,-1.6244;-.7632,1.0296,1.1954;.9891,-3.5755,1.0451;1.5173,-4.3062,-.4787;-.1281,-3.6748,-.3224;.7129,1.2849,-2.8641;5.5373,1.196,1.255;4.6712,1.9906,2.5942;-2.0885,-.9078,1.4809;-3.6516,.4475,-2.2885;-4.2714,-1.923,2.0244;-5.8291,-.613,-1.7629;6.1995,3.4322,.3476;5.3344,4.233,1.6805;6.7644,3.2386,2.0188; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/octanol/CONF #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 Pyraclofos CONF434 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1044 A 1044 1519 1176 94 94 2252.8992864016 40 40 40 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 -0.0432837829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.504667 0.000000 9.991568 2.103908 0.000000 9.329448 3.039270 1.635750 0.000000 11.418377 2.964539 1.594325 2.397699 0.000000 9.429761 3.024870 1.488908 2.625969 2.637266 0.000000 5.950642 5.080818 4.487697 3.532303 5.810911 4.553037 0.000000 6.742942 4.831785 4.653634 3.577141 5.871928 5.100331 1.359256 0.000000 9.584810 1.859933 3.077207 4.072027 4.349857 3.148981 4.942117 4.944290 0.000000 8.179576 2.856420 3.694442 4.167971 5.191316 3.652810 3.864929 3.903831 1.524192 0.000000 8.074918 3.505774 2.602402 1.383509 3.727575 3.194212 2.180764 2.245471 4.074035 3.655201 0.000000 4.530038 6.288891 5.719987 4.882365 7.098225 5.527970 1.420606 2.414427 5.837492 4.571457 3.570616 0.000000 6.862155 4.413203 3.370027 2.472964 4.646024 3.357883 1.362371 2.259099 4.465784 3.744342 1.377050 2.493108 0.000000 7.966995 3.862117 3.653599 2.489644 4.713084 4.409959 2.140006 1.328792 4.414365 3.753398 1.406661 3.493795 2.229782 0.000000 7.797969 4.224690 5.006687 5.567859 6.514798 4.621727 4.679122 4.906856 2.517518 1.531171 4.966437 4.973428 4.733771 5.056993 0.000000 12.502864 3.650448 2.663304 3.820636 1.471224 3.207880 7.098436 7.232916 4.847164 5.961462 5.102473 8.320205 5.895956 6.109199 7.128623 0.000000 4.023646 6.655585 5.978164 5.439844 7.418005 5.433392 2.437734 3.623009 5.908096 4.673829 4.284801 1.395819 3.004521 4.532112 4.742652 8.482728 0.000000 4.024013 7.351668 6.916985 5.919875 8.236556 6.860522 2.434554 2.875362 6.964077 5.621277 4.561601 1.395545 3.678909 4.143422 5.964280 9.526965 2.423028 0.000000 2.729830 7.977674 7.342668 6.823298 8.783323 6.708416 3.710299 4.783657 7.090130 5.795745 5.659732 2.412121 4.374443 5.819402 5.585654 9.811023 1.391606 2.796004 0.000000 2.730633 8.563002 8.125235 7.212842 9.485799 7.909480 3.707241 4.241579 7.985848 6.576806 5.872190 2.410899 4.863945 5.519463 6.645995 10.727741 2.794853 1.390868 2.426305 0.000000 13.736928 4.810484 3.918958 4.721978 2.399183 4.622530 8.192317 8.225104 6.218846 7.328701 6.089115 9.470525 6.996370 7.014191 8.563365 1.508941 9.735645 10.607703 11.078396 11.853785 0.000000 1.765196 8.824687 8.294423 7.584935 9.712213 7.829178 4.185447 5.014071 8.028789 6.640116 6.315386 2.764842 5.126603 6.214135 6.470165 10.839798 2.399811 2.400443 1.390740 1.391416 12.051585 0.000000 9.707082 2.423205 3.031654 4.282409 4.255761 2.650797 5.308515 5.555827 1.090394 2.180835 4.428159 6.123282 4.644323 5.046289 2.791777 4.527220 5.977144 7.361801 7.124195 8.315913 5.987930 8.199584 0.000000 10.300739 2.354695 3.986161 5.014633 5.072503 4.144037 5.858360 5.722995 1.093224 2.172786 5.041254 6.708761 5.496221 5.208022 2.781362 5.406083 6.791827 7.754546 7.907404 8.741271 6.703201 8.798195 1.768176 0.000000 7.532298 3.071121 3.252808 3.486228 4.834036 3.086719 2.939820 3.236994 2.151856 1.092138 2.825245 3.698522 2.700583 3.145923 2.156862 5.744276 3.795611 4.869447 5.022714 5.871518 7.107538 5.922235 2.517305 3.068306 0.000000 8.291245 3.006305 4.141247 4.337638 5.549054 4.423307 3.840550 3.512028 2.154554 1.094028 3.699608 4.604171 3.981962 3.388938 2.166495 6.443273 4.983480 5.447390 6.088050 6.464860 7.702036 6.732806 3.075238 2.514227 1.757132 0.000000 6.751805 4.908767 3.560041 2.938643 4.785761 3.131115 2.149997 3.277552 4.808985 4.191417 2.238466 2.821279 1.076608 3.291702 4.988246 5.888653 2.863461 4.106718 4.159060 5.099179 7.029679 5.103444 4.743894 5.884033 3.104834 4.655249 0.000000 7.877941 4.554784 5.031036 5.766692 6.514214 4.339792 5.055415 5.522099 2.778120 2.180165 5.287148 5.274349 4.910105 5.636698 1.094851 6.981494 4.780840 6.389222 5.566910 6.990329 8.467490 6.620410 2.606603 3.140824 2.516952 3.081697 4.929507 0.000000 8.603625 4.522628 5.661422 6.332497 7.077372 5.388203 5.634490 5.693867 2.787544 2.183501 5.813864 5.948915 5.727001 5.785027 1.094889 7.583419 5.772924 6.842144 6.545115 7.495569 8.989180 7.353766 3.157996 2.604245 3.076458 2.530724 6.039422 1.770541 0.000000 6.846684 5.023203 5.659863 5.959465 7.221625 5.271572 4.364973 4.631091 3.470377 2.171565 5.128232 4.387336 4.702386 5.066467 1.093893 7.963225 4.134733 5.235858 4.817647 5.780752 9.383669 5.587751 3.792904 3.785213 2.489956 2.503004 4.983874 1.768648 1.769277 0.000000 8.843426 3.839777 4.006188 2.911134 4.843571 5.018942 3.170868 2.101173 4.672438 4.184080 2.243968 4.460278 3.283793 1.079403 5.558303 6.228058 5.552157 4.940232 6.806312 6.313357 6.994036 7.113570 5.439220 5.307926 3.814218 3.613908 4.327105 6.243526 6.131775 5.636181 0.000000 12.711064 3.208460 2.874324 4.252804 2.092114 3.409695 7.344913 7.400651 4.322996 5.615852 5.418424 8.554977 6.236400 6.294598 6.716446 1.093071 8.696549 9.766839 10.017169 10.958751 2.165541 11.056537 4.023035 4.700293 5.598010 6.088524 6.302927 6.595184 7.031399 7.636055 6.344280 0.000000 12.271749 4.217776 2.918035 4.132173 2.085367 2.938403 7.175262 7.508395 5.079373 6.131528 5.336420 8.287972 5.898501 6.497297 7.157215 1.091683 8.285699 9.561119 9.557551 10.684144 2.169535 10.667625 4.545964 5.720380 5.823138 6.764197 5.693230 6.851154 7.683729 7.977260 6.779356 1.781780 0.000000 4.872390 6.097112 5.314859 5.019161 6.766286 4.577902 2.673309 3.929658 5.270038 4.194826 4.046487 2.159492 2.760890 4.573469 4.251651 7.716111 1.082879 3.406950 2.142808 3.877408 9.022977 3.380050 5.181294 6.195922 3.277089 4.721762 2.364636 4.096092 5.328298 3.840763 5.615583 7.913839 7.438655 0.000000 4.879232 7.380979 7.042770 5.890100 8.265126 7.209053 2.656299 2.604996 7.210242 5.917958 4.538011 2.151431 3.937208 3.854904 6.440825 9.627832 3.401803 1.081872 3.877825 2.148732 10.611438 3.384478 7.725848 7.962277 5.225125 5.569688 4.562826 6.988098 7.251971 5.768389 4.481190 9.876819 9.771942 4.299836 0.000000 2.871185 8.460533 7.779379 7.434542 9.220955 6.961157 4.584820 5.722951 7.426726 6.208906 6.373314 3.394965 5.053949 6.674832 5.803145 10.132503 2.149866 3.878547 1.082572 3.406719 11.444990 2.154246 7.323374 8.224388 5.478827 6.641179 4.659726 5.600257 6.741975 5.073826 7.683245 10.321350 9.778114 2.468062 4.960384 0.000000 2.871095 9.424499 9.054921 8.059739 10.381387 8.921066 4.581248 4.910196 8.899021 7.468373 6.705665 3.393972 5.792174 6.209098 7.535442 11.663803 3.877415 2.149331 3.406209 1.082571 12.747217 2.154187 9.291538 9.611466 6.817126 7.252593 6.092040 7.946614 8.322149 6.629548 6.900145 11.898476 11.662718 4.959942 2.478407 4.299584 0.000000 14.049377 4.698234 4.166687 4.817459 2.659528 5.141566 8.320369 8.173048 6.301339 7.410689 6.160567 9.663147 7.224708 6.897704 8.725954 2.155381 10.061545 10.722141 11.433670 12.019935 1.092764 12.327830 6.248837 6.691306 7.271298 7.637117 7.414211 8.760230 9.082360 9.539236 6.710409 2.502467 3.075855 9.423946 10.625534 11.879835 12.864887 0.000000 13.655430 5.438115 4.197626 4.709858 2.652490 4.844999 8.171267 8.269916 6.844858 7.810914 6.087780 9.428533 6.935657 7.081603 9.072803 2.155082 9.710791 10.535435 11.035719 11.770982 1.092781 11.982108 6.601214 7.445781 7.448091 8.187164 6.904849 8.958597 9.599494 9.817495 7.120587 3.073330 2.510563 9.031389 10.527577 11.414267 12.647641 1.779413 0.000000 14.572337 5.528702 4.767000 5.727517 3.354005 5.281560 9.140922 9.217995 6.801318 8.019793 7.077413 10.385084 7.923878 8.026891 9.159065 2.133847 10.563321 11.563692 11.883462 12.782609 1.093875 12.913182 6.466958 7.193889 7.864962 8.455835 7.888086 8.985178 9.523355 10.039073 8.017500 2.502291 2.504004 9.790569 11.611853 12.183236 13.701498 1.774586 1.774279 0.000000 C14H18ClN2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.6531609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;7;8;4;5;6;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0S0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-7.0116,.0255,-.9561;3.2395,1.2779,.9658;2.9578,-.3125,-.3824;2.0986,-1.4774,.3796;4.3363,-1.1133,-.4009;2.389,.1102,-1.6919;-1.3639,-.8556,.6983;-1.0082,-.7756,2.0078;2.1466,2.5916,.2316;.662,2.432,.5374;.7866,-1.2159,.7323;-2.7115,-.6441,.3016;-.3005,-1.1285,-.1084;.3027,-.9914,2.0339;-.144,3.6021,-.0333;5.4716,-.6306,-1.2025;-2.9894,-.081,-.9449;-3.7489,-.9955,1.1664;-4.31,.1171,-1.3366;-5.0695,-.7843,.7842;6.6343,-1.5535,-.9316;-5.3359,-.2345,-.4659;2.3416,2.6202,-.8408;2.5442,3.5087,.6744;.2988,1.4959,.1077;.5141,2.3654,1.6194;-.3845,-1.2478,-1.175;-.0286,3.6686,-1.12;.176,4.5561,.3983;-1.2088,3.4761,.1831;.8534,-.9726,2.9621;5.6939,.397,-.9035;5.1731,-.644,-2.2525;-2.1867,.2212,-1.606;-3.5254,-1.435,2.1294;-4.5311,.5551,-2.3016;-5.8786,-1.0558,1.4502;6.9091,-1.5333,.1259;6.3904,-2.5799,-1.2164;7.4959,-1.2258,-1.5204; 0.5063783 0.0889324 0.0849987 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= 1044 RedAO= T EigKep= 1.15D-06 NBF= 1044 NBsUse= 1042 1.00D-06 EigRej= 8.85D-07 NBFU= 1042 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= 1126 1126 1126 1126 1126 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2079.68948884550 -2079.78966382146 -0.100174975959 -2079.78837587050 0.001287950951 -2079.79165024290 -0.003274372398 -2079.79169334344 -0.000043100536 -2079.79170811228 -0.000014768845 -2079.79170925879 -0.000001146504 -2079.79170936342 -0.000000104634 -2079.79170937740 -0.000000013984 -2079.79170937819 -0.000000000787 -2079.79170937816 0.000000000030 -2079.79170937844 -0.000000000277 -2079.79170938 12 2.073404676916e+03 -9.410213556654e+03 3.004161919068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243927889 LenY= 4242543737 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. PT31154.200S 2024-02-14T17:34:45.000 -101.55853 -88.86091 -77.18399 -19.18083 -19.16621 -19.10458 -14.41109 -14.34543 -10.24310 -10.23968 -10.23550 -10.23344 -10.21624 -10.20401 -10.20241 -10.19389 -10.19326 -10.19324 -10.19117 -10.16612 -10.16158 -10.15433 -9.47322 -7.94669 -7.23698 -7.22852 -7.22817 -6.66177 -5.90983 -5.90664 -5.90181 -4.82479 -4.82396 -4.82208 -1.10115 -1.06869 -1.05188 -0.98415 -0.90433 -0.87303 -0.82778 -0.81189 -0.80009 -0.77351 -0.76870 -0.74640 -0.73396 -0.67566 -0.65208 -0.64235 -0.63362 -0.61221 -0.59336 -0.58760 -0.57523 -0.55385 -0.52910 -0.50530 -0.49795 -0.49309 -0.48321 -0.47852 -0.47201 -0.46004 -0.45386 -0.44544 -0.44276 -0.43662 -0.43210 -0.42373 -0.41904 -0.40554 -0.40518 -0.39236 -0.39091 -0.38859 -0.37777 -0.37340 -0.36338 -0.35657 -0.35193 -0.34839 -0.34058 -0.33658 -0.32541 -0.32319 -0.32042 -0.30864 -0.30629 -0.29269 -0.27680 -0.26588 -0.26008 -0.23721 -0.04619 -0.03391 -0.01724 0.00023 0.00157 0.00444 0.00658 0.01583 0.01937 0.02049 0.02328 0.03022 0.03099 0.03631 0.04172 0.04227 0.04497 0.04835 0.05074 0.05310 0.05879 0.06117 0.06323 0.06553 0.06775 0.07027 0.07370 0.07646 0.08136 0.08444 0.08861 0.09021 0.09411 0.09508 0.10050 0.10346 0.10783 0.11022 0.11412 0.11532 0.12037 0.12271 0.12417 0.12572 0.12760 0.13129 0.13270 0.13628 0.14192 0.14358 0.14700 0.14842 0.15380 0.15460 0.15615 0.15709 0.15992 0.16263 0.16476 0.16895 0.16969 0.17728 0.17898 0.18073 0.18331 0.18441 0.18826 0.19319 0.19492 0.19678 0.19811 0.20038 0.20505 0.20704 0.20901 0.21148 0.21418 0.21452 0.21838 0.22235 0.22376 0.22707 0.22805 0.22835 0.23298 0.23874 0.24080 0.24143 0.24366 0.24716 0.25102 0.25154 0.25527 0.25734 0.25856 0.26354 0.26532 0.27119 0.27329 0.27676 0.28053 0.28179 0.28519 0.28709 0.29115 0.29248 0.29887 0.29981 0.30263 0.30509 0.30679 0.30876 0.31198 0.31510 0.31877 0.32720 0.32841 0.32972 0.33417 0.33694 0.33915 0.34163 0.34310 0.34725 0.34815 0.35246 0.35870 0.36262 0.36568 0.36963 0.37137 0.37365 0.37671 0.37916 0.38539 0.38912 0.39114 0.39598 0.39957 0.40190 0.40703 0.40878 0.41148 0.41676 0.42133 0.42323 0.42771 0.43191 0.43687 0.43896 0.44236 0.44524 0.44826 0.45334 0.45931 0.46408 0.46615 0.46891 0.47104 0.47543 0.47666 0.48354 0.48942 0.49083 0.50131 0.50650 0.51001 0.51215 0.51907 0.52479 0.52662 0.52959 0.53311 0.53848 0.54147 0.54567 0.54856 0.55210 0.55529 0.56254 0.56721 0.56875 0.56989 0.57410 0.57622 0.58068 0.58206 0.58912 0.59130 0.59504 0.59851 0.60214 0.60524 0.60762 0.61302 0.61466 0.61782 0.62198 0.62383 0.62778 0.63297 0.63525 0.63961 0.64588 0.64895 0.65508 0.65853 0.65991 0.66999 0.67365 0.67677 0.68054 0.68421 0.68747 0.69088 0.69573 0.69895 0.70249 0.70389 0.70984 0.71203 0.71675 0.71847 0.72250 0.72776 0.73305 0.73582 0.73829 0.74580 0.74934 0.75330 0.75650 0.76838 0.76924 0.77355 0.77755 0.78020 0.78794 0.79178 0.80371 0.80646 0.81183 0.81547 0.81701 0.82191 0.82983 0.83443 0.83918 0.84616 0.85329 0.85664 0.86052 0.86434 0.86939 0.87588 0.88050 0.88550 0.88886 0.89078 0.89542 0.90410 0.91113 0.91479 0.92687 0.93315 0.93505 0.93843 0.95124 0.95922 0.96570 0.96977 0.97264 0.98254 0.98759 0.99002 0.99206 1.00629 1.00864 1.01288 1.01936 1.02347 1.03430 1.03842 1.04151 1.04947 1.05317 1.05845 1.06069 1.07417 1.07606 1.08011 1.08608 1.08955 1.09045 1.09574 1.09998 1.10758 1.11000 1.11817 1.12055 1.12177 1.12480 1.12858 1.13324 1.13407 1.13902 1.14232 1.14321 1.14989 1.15415 1.15804 1.16350 1.16654 1.16789 1.16878 1.17706 1.17864 1.18035 1.18832 1.19316 1.20243 1.20280 1.20615 1.20933 1.21126 1.21440 1.21993 1.22291 1.22809 1.23415 1.23521 1.24239 1.24802 1.25217 1.25603 1.26276 1.26992 1.27422 1.27592 1.27973 1.28154 1.28385 1.28694 1.29340 1.29698 1.30208 1.30437 1.31030 1.31231 1.31767 1.32377 1.32577 1.33252 1.33414 1.34193 1.34592 1.34965 1.35206 1.35845 1.36705 1.37705 1.37900 1.38307 1.38737 1.38929 1.39509 1.40275 1.40511 1.41091 1.41250 1.41883 1.42332 1.42463 1.42829 1.43212 1.44271 1.45056 1.45513 1.46444 1.46864 1.47220 1.48148 1.49011 1.49306 1.49982 1.50708 1.51278 1.51578 1.52210 1.52943 1.53399 1.53781 1.53874 1.54841 1.55531 1.56737 1.57197 1.58098 1.58484 1.59062 1.59999 1.60770 1.61116 1.61832 1.63460 1.63576 1.64756 1.65664 1.66232 1.66703 1.66956 1.68100 1.69430 1.70212 1.70316 1.71355 1.72008 1.72633 1.73953 1.74713 1.75789 1.76019 1.77362 1.78324 1.79329 1.80732 1.81582 1.83182 1.84126 1.85048 1.85794 1.85935 1.86976 1.87387 1.88294 1.89675 1.90797 1.91354 1.91780 1.92022 1.94265 1.94668 1.95041 1.95705 1.96781 1.97456 1.98086 1.98505 1.99281 1.99829 2.00790 2.01330 2.01709 2.01972 2.03419 2.03994 2.04695 2.04916 2.06589 2.06823 2.07804 2.08841 2.09244 2.09795 2.10704 2.11240 2.11894 2.12113 2.12863 2.14447 2.14564 2.16620 2.16953 2.17301 2.17988 2.18980 2.20118 2.20582 2.21217 2.22120 2.22576 2.22849 2.24848 2.25151 2.26297 2.26620 2.29119 2.29911 2.30413 2.31431 2.32891 2.33971 2.34688 2.35778 2.36380 2.37009 2.37915 2.39248 2.40452 2.41225 2.42006 2.43007 2.45493 2.47152 2.48975 2.50046 2.51168 2.52596 2.53937 2.54600 2.55335 2.56558 2.58124 2.59890 2.61582 2.61812 2.63555 2.65125 2.65625 2.66615 2.67867 2.70745 2.71365 2.71854 2.73031 2.73555 2.75617 2.77547 2.79855 2.79979 2.80692 2.81552 2.81711 2.82261 2.83189 2.83592 2.85506 2.86755 2.87089 2.87671 2.88004 2.88590 2.88966 2.90139 2.90426 2.91852 2.92510 2.93584 2.94133 2.94727 2.95389 2.95936 2.96802 2.97722 2.98712 2.99131 2.99873 3.00925 3.01657 3.02835 3.04193 3.04878 3.05343 3.07068 3.07199 3.08234 3.08678 3.08980 3.10064 3.11448 3.12798 3.13135 3.14300 3.14630 3.16260 3.16803 3.17792 3.18808 3.19096 3.19777 3.21152 3.21762 3.22598 3.23786 3.24173 3.25128 3.25352 3.25614 3.27103 3.27378 3.28033 3.29170 3.29743 3.30795 3.31982 3.32465 3.33323 3.33795 3.34477 3.34790 3.35729 3.36910 3.38387 3.38689 3.39081 3.39577 3.41299 3.42288 3.43310 3.44284 3.45145 3.45668 3.46091 3.48586 3.48857 3.50178 3.50723 3.53295 3.53788 3.54282 3.56154 3.56553 3.57255 3.57502 3.58505 3.59906 3.60801 3.61001 3.61639 3.62304 3.63387 3.64631 3.65060 3.65257 3.66472 3.67125 3.68002 3.68251 3.70770 3.71933 3.72176 3.72736 3.74191 3.75939 3.76232 3.78957 3.79818 3.82442 3.82915 3.83585 3.85360 3.86514 3.87587 3.88468 3.89796 3.90162 3.92128 3.93381 3.93695 3.94210 3.95369 3.97632 3.99555 4.01012 4.03765 4.06009 4.07109 4.08317 4.09092 4.09928 4.11043 4.11755 4.13822 4.15051 4.15961 4.18374 4.19130 4.21311 4.22079 4.22153 4.23238 4.25692 4.25925 4.27885 4.28774 4.29257 4.29390 4.29941 4.30432 4.30746 4.31238 4.31592 4.32308 4.33031 4.33873 4.35540 4.36689 4.37299 4.38170 4.38939 4.39566 4.40061 4.40528 4.42053 4.43229 4.44403 4.45605 4.46377 4.46737 4.48292 4.48845 4.50539 4.51463 4.52885 4.53410 4.54342 4.54856 4.55680 4.55892 4.56757 4.56943 4.58355 4.59637 4.61644 4.61768 4.63101 4.64317 4.65096 4.65988 4.68424 4.69977 4.71175 4.72578 4.73438 4.75556 4.75844 4.79199 4.79899 4.81099 4.81712 4.83715 4.84251 4.84707 4.85778 4.88145 4.89758 4.91904 4.94351 4.98998 5.00058 5.05487 5.05992 5.07188 5.08529 5.09363 5.10940 5.12494 5.12660 5.15292 5.18053 5.18849 5.20302 5.20911 5.21703 5.23452 5.24240 5.25906 5.26379 5.28455 5.30562 5.33972 5.35757 5.36967 5.38605 5.39856 5.41109 5.42423 5.45006 5.47831 5.49860 5.50288 5.51419 5.54837 5.56326 5.60062 5.61005 5.61316 5.66690 5.68114 5.72242 5.72696 5.73731 5.74941 5.76077 5.76559 5.77365 5.80367 5.81562 5.83914 5.84600 5.85264 5.86670 5.88420 5.89068 5.90867 5.94307 5.96738 6.00975 6.03066 6.14484 6.19111 6.22017 6.33663 6.41032 6.49764 6.52312 6.62298 6.71043 6.92961 7.07706 7.10944 7.13081 7.15964 7.16065 7.16529 7.17737 7.19369 7.20066 7.21689 7.25457 7.25764 7.27176 7.27516 7.28309 7.29908 7.30847 7.33859 7.34203 7.37817 7.40578 7.41389 7.41878 7.42627 7.43012 7.43509 7.45750 7.47010 7.52463 7.54505 7.58634 7.61231 7.62343 7.62603 7.64720 7.65899 7.67059 7.71226 7.75428 7.77799 7.82406 7.84548 7.86229 7.87471 7.87984 7.88771 7.92616 7.94642 7.95296 8.02050 8.02692 8.04093 8.07593 8.08227 8.20380 8.21205 8.22383 8.24349 8.26348 8.27702 8.30323 8.31621 8.33589 8.35045 8.38935 8.40842 8.45367 8.47990 8.50030 8.60320 8.65496 9.37437 10.02048 10.19270 10.50321 10.51612 10.61507 10.76790 10.78895 10.97026 11.02122 11.48182 12.20205 14.14234 14.25806 14.31496 14.38925 14.39663 14.40849 14.42254 14.43430 14.44179 14.46673 14.50532 14.55360 14.58792 14.68318 14.81215 14.89063 15.05188 15.10819 17.54462 17.78091 17.93184 23.94319 24.16711 24.22277 24.37446 24.51323 24.52152 24.59115 24.95581 24.96851 25.24167 25.37075 25.40705 25.50661 25.79490 26.03358 27.10681 28.08685 36.13987 36.22348 50.11367 50.18299 50.24820 164.39493 189.35720 216.02922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl S P O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292599 -0.488484 1.174930 -0.773336 -0.475586 -0.631512 -0.188865 -0.649333 -0.477202 0.000684 1.063498 0.057858 -0.185792 -0.104835 -0.663078 0.077105 -0.147419 -0.162034 -0.303056 -0.586375 -0.528569 0.958699 0.218932 0.187327 0.275495 0.173064 0.228483 0.171235 0.159579 0.159878 0.212163 0.195815 0.185735 0.186193 0.164309 0.163301 0.165178 0.156586 0.160657 0.161372 -0.00000 2.8098 1.8411 -0.5395 3.4023 -143.3413 -147.8453 -153.0955 4.8148 -3.8483 0.5094 4.7527 0.2488 -5.0015 4.8148 -3.8483 0.5094 310.2962 26.2625 -7.0229 23.9495 -21.4508 -14.2631 2.9888 -7.2823 0.1244 20.6434 -13079.2858 -1876.0420 -1132.8826 -83.2798 -569.8170 33.6840 34.0609 46.0041 -13.8343 -2564.3289 -2320.1904 -498.1490 -31.7159 -15.7339 -28.8016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-02-14T00:00:00.000 0 Single Point Pyraclofos CONF434 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2079.7917094 RMSD=4.906e-09 Dipole=1.2542291,-0.3875202,0.2618015 Quadrupole=4.9315418,-1.5970021,-3.3345397,-2.2500237,2.9897157,1.1493536 PG=C01 [X(C14H18Cl1N2O3P1S1)] 0 -6.7269639672 -2.0680268565 0.5435855238 0 3.5378638432 -0.2713563761 -0.7805459768 0 2.7431074136 1.1174744668 0.5854487905 0 1.6265716162 2.0191480672 -0.1994154663 0 3.8314707199 2.276180507 0.7068478538 0 2.2527756109 0.4980134575 1.8474675221 0 -1.4912795721 0.4504520694 -0.74288639 0 -1.060701689 0.5278007608 -2.0298199112 0 2.8309836283 -1.8703133357 -0.1457175961 0 1.3806514049 -2.1278137917 -0.5373700604 0 0.4645353251 1.4093051007 -0.6374334082 0 -2.7403332951 -0.1517014536 -0.4340209209 0 -0.5937057704 0.9822112197 0.1332693823 0 0.1328849661 1.108816284 -1.9710034146 0 0.9156047789 -3.5009657326 -0.0447543642 0 5.0146901673 2.1049092187 1.5642607777 0 -2.9089528385 -0.8203004421 0.7795904723 0 -3.7889754485 -0.0758455415 -1.3517027801 0 -4.1357139732 -1.4017879507 1.0853623756 0 -5.0114548302 -0.6694643162 -1.0556034689 0 5.8764258188 3.3307765409 1.3865998478 0 -5.1731357619 -1.3221375092 0.1625573128 0 2.9704768253 -1.8852929389 0.9356128956 0 3.4969768191 -2.6175818496 -0.5852405925 0 0.7428221516 -1.3519778191 -0.1083968868 0 1.2758158898 -2.0626956166 -1.6244147953 0 -0.7631931041 1.0296268396 1.1953946277 0 0.98912994 -3.575458707 1.0450825125 0 1.5172914533 -4.3062447016 -0.4786666392 0 -0.1280767481 -3.6748219871 -0.3224304446 0 0.7128834876 1.2849171449 -2.8641445863 0 5.5372552239 1.1960128841 1.2550077711 0 4.6712185364 1.9905850325 2.5941776971 0 -2.0884770132 -0.9078015003 1.4808685713 0 -3.65157548 0.4475190755 -2.2885369542 0 -4.2714049345 -1.9230309592 2.0244336407 0 -5.8290673804 -0.6130215613 -1.7629116304 0 6.1995377794 3.4321694205 0.3476333083 0 5.3343613031 4.2329785871 1.6804823798 0 6.7643712634 3.2386412266 2.0187604078