Gaussian 16 GINC-BELVIS8 APULGAR Optimization tolclofosmethyl CONF6 octanol EM64L-G16RevC.01 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 77 77 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H11Cl2O3PS)] C1[X(C9H11Cl2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 290.0392609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9712,-1.4975,-2.1796;.3706,.7112,2.6614;-1.2923,1.938,-.751;-1.7122,.1539,-.218;-.4651,-.7758,.2721;-2.7231,.0956,1.0062;-2.2922,-.8428,-1.3205;.8251,-.3496,.2406;3.5025,.4774,.1943;1.6373,-.63,-.8498;1.3713,.3537,1.3054;2.9612,-.2287,-.8748;2.6934,.7623,1.2894;4.9403,.8985,.1756;-3.0129,-1.1192,1.7124;-3.4655,-.4835,-2.0573;3.5725,-.4573,-1.7381;3.0931,1.3157,2.1294;5.1051,1.7858,.7854;5.5818,.1076,.5695;5.2782,1.1156,-.8372;-3.9052,-.9284,2.3033;-2.1927,-1.3785,2.3808;-3.2099,-1.9513,1.0364;-4.3395,-.42,-1.4079;-3.6244,-1.2678,-2.7925;-3.3292,.4674,-2.574; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4600589/Gau-754.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4600589/" chk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/octanol/CON #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 tolclofosmethyl CONF6 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 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 10 11 4 5 6 7 8 15 16 10 11 12 13 14 12 13 17 18 19 20 21 22 23 24 25 26 27 1.7219 1.7228 1.9088 1.6308 1.5887 1.5954 1.3591 1.4347 1.4313 1.3883 1.3881 1.3909 1.3911 1.4983 1.3836 1.3838 1.0823 1.0824 1.0892 1.0919 1.0895 1.0871 1.0894 1.09 1.0907 1.0867 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 4 4 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 8 15 16 10 11 11 13 14 14 8 12 12 8 13 13 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.647 112.9195 118.0908 103.5411 97.4446 106.1578 122.6976 122.6035 119.7991 120.6809 120.9759 118.3323 118.8582 120.4348 120.6957 118.8187 120.154 121.0267 118.706 120.1856 121.1083 120.382 120.033 119.5809 120.2898 120.0549 119.6516 111.5406 110.8338 111.4239 107.4138 108.1253 107.3085 106.5388 110.5821 112.1874 109.0437 108.8274 109.5623 111.4076 106.6782 111.1139 109.1267 109.3538 109.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 8 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 7 7 7 8 8 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 15 15 15 16 16 16 10 11 22 23 24 25 26 27 1 12 1 12 2 13 2 13 10 17 10 17 11 18 11 18 19 20 21 19 20 21 9 17 9 17 9 18 9 18 -3.6028 -128.2849 123.0435 -169.7213 -42.6587 59.3775 -55.6429 178.7346 72.2533 -94.0308 87.1898 -165.3481 76.2867 -46.3569 -65.2754 175.7218 56.9305 1.3688 -178.361 -179.8201 0.4501 -1.3833 178.5045 179.8093 -0.303 0.491 179.7596 179.2801 -1.4512 -0.345 -179.6399 -179.1308 1.5742 153.3492 -87.0167 32.4076 -27.8841 91.75 -148.8257 179.7204 0.4485 -0.5534 -179.8253 -179.8561 -0.5583 0.2578 179.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 466 A 450 A 726 466 1756.2858526864 27 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= 450 RedAO= T EigKep= 1.06D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 6.61D-07 NBFU= 449 Berny optimization. local minimum Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00253 0.00902 0.01181 0.01654 0.02217 0.02233 0.02250 0.02259 0.02265 0.02275 0.02281 0.02438 0.02711 0.02788 0.03241 0.07177 0.07321 0.10210 0.10279 0.10723 0.10772 0.13115 0.13600 0.14248 0.15911 0.15941 0.15992 0.16000 0.16001 0.16001 0.16011 0.16024 0.16088 0.16497 0.17468 0.20722 0.21693 0.22953 0.23489 0.23793 0.24848 0.24991 0.25023 0.25040 0.25988 0.27026 0.30997 0.32650 0.33276 0.34257 0.34619 0.34742 0.34749 0.34850 0.34873 0.34920 0.35033 0.35169 0.35240 0.35711 0.35729 0.37539 0.40831 0.44354 0.44623 0.45795 0.46179 0.47527 0.48529 0.51012 0.51584 0.53146 0.53709 0.64723 -5.79120115e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.31269 3.31493 3.65502 3.09824 3.02449 3.03280 2.60207 2.75508 2.74844 2.63961 2.63848 2.64111 2.63994 2.84690 2.62434 2.62511 2.04682 2.04674 2.06372 2.07023 2.06430 2.05621 2.06105 2.06239 2.06351 2.05631 2.06298 2.03815 1.96761 2.07533 1.81343 1.68870 1.84310 2.17578 2.12460 2.09420 2.10821 2.11418 2.05973 2.07325 2.10361 2.10608 2.07916 2.08843 2.11559 2.08096 2.08643 2.11579 2.10101 2.09915 2.08302 2.10099 2.09936 2.08282 1.94233 1.92696 1.94093 1.87953 1.89420 1.87755 1.84162 1.91721 1.92686 1.92432 1.92454 1.92762 1.92923 1.84299 1.92097 1.92190 1.92637 1.92083 0.06944 -2.10892 2.29003 -3.07952 -0.85653 0.91046 -1.09034 2.99882 1.13978 -1.62690 1.56543 -3.05720 1.15201 -0.97793 -0.97888 -3.05704 1.15357 0.04951 -3.08966 -3.14127 0.00274 -0.04990 3.08684 3.14105 -0.00539 -0.00098 3.13750 3.11696 -0.02774 -0.00163 -3.13761 -3.11955 0.02766 2.69853 -1.49845 0.58437 -0.46715 1.61905 -2.58132 -3.13876 0.00591 0.00040 -3.13811 -3.14154 -0.00551 0.00492 3.14095 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 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 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00013 -0.00012 -0.00005 0.00004 0.00004 -0.00011 -0.00009 0.00017 0.00008 0.00007 0.00008 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00025 -0.00012 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00004 -0.00005 -0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00008 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00013 0.00021 0.00017 0.00049 0.00047 0.00050 -0.00006 -0.00009 -0.00013 -0.00013 -0.00011 -0.00073 -0.00070 -0.00075 -0.00025 -0.00022 -0.00023 -0.00011 -0.00009 -0.00012 -0.00011 0.00017 0.00010 0.00019 0.00012 0.00006 0.00004 0.00004 0.00003 -0.00005 -0.00007 -0.00003 -0.00005 0.00099 0.00103 0.00100 0.00098 0.00101 0.00099 0.00003 0.00005 0.00002 0.00004 -0.00011 -0.00009 -0.00004 -0.00002 0.00006 0.00005 -0.00001 0.00001 0.00002 0.00009 0.00007 -0.00012 -0.00005 0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00008 -0.00000 -0.00004 -0.00004 -0.00003 0.00005 0.00016 0.00010 -0.00002 -0.00001 0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00000 -0.00006 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00011 0.00003 0.00008 -0.00037 -0.00034 -0.00040 0.00001 0.00003 0.00009 -0.00007 -0.00007 0.00037 0.00036 0.00040 -0.00044 -0.00046 -0.00047 0.00007 0.00005 0.00008 0.00005 -0.00006 -0.00004 -0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 -0.00005 -0.00006 -0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00006 0.00005 0.00006 -0.00003 -0.00002 0.00006 0.00002 0.00007 0.00005 0.00001 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00007 -0.00009 -0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00004 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00024 0.00024 0.00025 0.00012 0.00013 0.00010 -0.00005 -0.00006 -0.00004 -0.00020 -0.00019 -0.00035 -0.00034 -0.00036 -0.00070 -0.00069 -0.00070 -0.00003 -0.00005 -0.00004 -0.00006 0.00011 0.00006 0.00012 0.00007 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00004 -0.00003 -0.00005 0.00108 0.00112 0.00108 0.00109 0.00113 0.00110 -0.00001 -0.00001 0.00000 0.00001 -0.00009 -0.00007 -0.00004 -0.00002 3.31262 3.31487 3.65496 3.09829 3.02455 3.03277 2.60205 2.75514 2.74846 2.63968 2.63853 2.64112 2.63994 2.84690 2.62436 2.62514 2.04683 2.04675 2.06373 2.07024 2.06432 2.05622 2.06105 2.06239 2.06352 2.05632 2.06299 2.03816 1.96762 2.07534 1.81342 1.68868 1.84310 2.17585 2.12451 2.09418 2.10815 2.11422 2.05974 2.07324 2.10359 2.10611 2.07917 2.08845 2.11557 2.08099 2.08644 2.11575 2.10103 2.09914 2.08301 2.10102 2.09934 2.08280 1.94235 1.92699 1.94093 1.87954 1.89418 1.87751 1.84162 1.91721 1.92684 1.92431 1.92455 1.92765 1.92919 1.84300 1.92100 1.92190 1.92637 1.92083 0.06968 -2.10868 2.29028 -3.07940 -0.85640 0.91056 -1.09039 2.99876 1.13974 -1.62709 1.56524 -3.05755 1.15167 -0.97829 -0.97957 -3.05772 1.15288 0.04948 -3.08971 -3.14131 0.00269 -0.04979 3.08690 3.14117 -0.00532 -0.00095 3.13753 3.11701 -0.02769 -0.00165 -3.13765 -3.11958 0.02761 2.69961 -1.49733 0.58545 -0.46606 1.62018 -2.58022 -3.13878 0.00590 0.00040 -3.13811 3.14156 -0.00558 0.00488 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001794 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.496765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 10 11 4 5 6 7 8 15 16 10 11 12 13 14 12 13 17 18 19 20 21 22 23 24 25 26 27 1.753 1.7542 1.9342 1.6395 1.6005 1.6049 1.377 1.4579 1.4544 1.3968 1.3962 1.3976 1.397 1.5065 1.3887 1.3891 1.0831 1.0831 1.0921 1.0955 1.0924 1.0881 1.0907 1.0914 1.092 1.0882 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 4 4 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 8 15 16 10 11 11 13 14 14 8 12 12 8 13 13 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.7772 112.7357 118.9076 103.9019 96.7556 105.6021 124.6628 121.7307 119.9887 120.7915 121.1335 118.0137 118.7887 120.5279 120.6693 119.1269 119.6584 121.2146 119.2299 119.5436 121.2258 120.3789 120.2726 119.3483 120.3776 120.2847 119.3369 111.2871 110.4065 111.2074 107.6893 108.5296 107.5754 105.5173 109.8479 110.401 110.2553 110.2681 110.4446 110.5367 105.5957 110.0633 110.1165 110.3728 110.0557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 6 7 7 7 8 8 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 8 8 8 15 15 15 16 16 16 10 11 22 23 24 25 26 27 1 12 1 12 2 13 2 13 10 17 10 17 11 18 11 18 19 20 21 19 20 21 9 17 9 17 9 18 9 3.9784 -120.8324 131.2091 -176.4438 -49.0755 52.1655 -62.4719 171.8199 65.3043 -93.2143 89.6924 -175.1644 66.0055 -56.0313 -56.0855 -175.1552 66.0949 2.8367 -177.0247 -179.9814 0.1572 -2.8593 176.8627 179.969 -0.309 -0.0563 179.7654 178.5889 -1.5893 -0.0935 -179.772 -178.7368 1.5847 154.6145 -85.8548 33.4818 -26.7659 92.7648 -147.8986 -179.8379 0.3387 0.0228 -179.8006 180.0029 -0.3156 0.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330500879 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9712,-1.4975,-2.1796;.3706,.7112,2.6614;-1.2923,1.938,-.751;-1.7122,.1539,-.218;-.4651,-.7758,.2721;-2.7231,.0956,1.0062;-2.2922,-.8428,-1.3205;.8251,-.3496,.2406;3.5025,.4774,.1943;1.6373,-.63,-.8498;1.3713,.3537,1.3054;2.9612,-.2287,-.8748;2.6934,.7623,1.2894;4.9403,.8985,.1756;-3.0129,-1.1192,1.7124;-3.4655,-.4835,-2.0573;3.5725,-.4573,-1.7381;3.0931,1.3157,2.1294;5.1051,1.7858,.7854;5.5818,.1076,.5695;5.2782,1.1156,-.8372;-3.9052,-.9284,2.3033;-2.1927,-1.3785,2.3808;-3.2099,-1.9513,1.0364;-4.3395,-.42,-1.4079;-3.6244,-1.2678,-2.7925;-3.3292,.4674,-2.574; 0.000000 5.354922 0.000000 4.355108 3.989363 0.000000 3.711597 3.597175 1.908782 0.000000 2.931705 2.935739 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; 0.000000 5.436825 0.000000 4.241112 4.281311 0.000000 3.744085 3.696017 1.934151 0.000000 2.976188 2.986350 3.047335 1.639520 0.000000 5.214271 3.522709 2.948776 1.600490 2.551568 0.000000 3.604457 5.084175 3.052482 1.604890 2.425437 2.553218 0.000000 2.721730 2.723713 3.348603 2.674317 1.376955 3.657920 3.608423 0.000000 4.028267 4.028031 5.267915 5.334008 4.195476 6.291142 6.298270 2.819452 0.000000 1.752998 4.012629 3.907959 3.547851 2.411700 4.821112 4.112456 1.396819 2.417651 0.000000 4.010423 1.754188 3.926078 3.523978 2.415258 4.089172 4.749797 1.396223 2.417451 2.394275 0.000000 2.722292 4.526847 4.841471 4.806452 3.684572 6.015414 5.481608 2.426994 1.397614 1.388740 2.772673 0.000000 4.525803 2.722139 4.858392 4.789954 3.687219 5.444633 5.977586 2.426965 1.396994 2.772813 1.389149 2.405296 0.000000 5.238721 5.239845 6.579569 6.813612 5.701282 7.756298 7.775974 4.325750 1.506516 3.799609 3.800715 2.522292 2.523533 0.000000 5.753911 3.900947 4.340168 2.672362 3.018117 1.457928 3.067476 4.236205 6.917979 5.426452 4.642493 6.649964 6.024551 8.387212 0.000000 4.801105 6.253228 3.626864 2.650350 3.830409 3.157666 1.454411 5.004717 7.649516 5.474766 6.084909 6.816496 7.318818 9.110588 3.653092 0.000000 2.846593 5.609881 5.534660 5.596786 4.548756 6.916332 6.080721 3.400322 2.157025 2.139212 3.855693 1.083132 3.392655 2.733169 7.557847 7.355581 0.000000 5.608786 2.844927 5.560881 5.571141 4.552273 6.011946 6.864835 3.400056 2.156559 3.855791 2.139423 3.392792 1.083089 2.735670 6.553791 8.172284 4.297784 0.000000 6.100749 5.223920 6.830591 7.202924 6.194114 8.005510 8.325090 4.836717 2.157960 4.552034 4.043807 3.394934 2.671529 1.092076 8.683097 9.628413 3.732361 2.468220 0.000000 5.620666 5.682909 7.411173 7.421968 6.144144 8.316724 8.290360 4.805691 2.149578 4.260584 4.297224 3.012758 3.063124 1.095519 8.788865 9.677567 3.113573 3.200582 1.766310 0.000000 5.252527 6.074962 6.774965 7.191914 6.192906 8.286736 8.058614 4.835638 2.157203 4.058712 4.536527 2.694771 3.374691 1.092381 9.014484 9.334784 2.513486 3.700577 1.773177 1.765272 0.000000 6.814989 4.325303 4.970526 3.536748 4.017297 2.039196 4.004039 5.151536 7.727443 6.406230 5.367404 7.578390 6.719349 9.162810 1.088101 4.340932 8.523686 7.120489 9.363431 9.578099 9.833966 0.000000 5.528225 3.289512 4.695751 2.983030 2.715089 2.096391 3.507596 3.774253 6.319898 5.007995 4.046353 6.146614 5.388082 7.754146 1.090660 4.394859 7.086629 5.880655 8.058361 8.056474 8.459947 1.787517 0.000000 5.673312 4.821550 4.712169 2.919988 3.317730 2.103792 2.700436 4.658333 7.438655 5.672770 5.312905 6.984242 6.694029 8.932365 1.091368 3.093703 7.798697 7.329449 9.334062 9.299326 9.493926 1.788238 1.792255 0.000000 5.675478 6.219176 3.937751 2.891269 4.181595 2.806005 2.102850 5.441834 8.167101 6.129794 6.356484 7.473864 7.662766 9.650376 3.166957 1.091965 8.114404 8.422980 10.084538 10.220823 9.961845 3.629107 4.091580 2.624675 0.000000 4.993154 7.045083 4.605750 3.525917 4.424736 4.047377 2.037242 5.603937 8.227616 5.928514 6.782925 7.281498 7.996430 9.677341 4.261326 1.088152 7.725804 8.899361 10.280850 10.170001 9.870593 4.970518 4.929073 3.479650 1.787119 0.000000 4.924131 6.635120 3.303044 2.958235 4.299010 3.672810 2.096775 5.294090 7.748780 5.635457 6.360263 6.894248 7.502420 9.155225 4.466181 1.091684 7.364852 8.359463 9.646767 9.814019 9.277123 5.101182 5.215856 4.063404 1.792805 1.786225 0.000000 C9H11Cl2O3PS 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6362,-2.6857,-.7323;-.6971,2.7251,-.2044;1.2819,-.2464,2.1586;1.7539,.005,.2998;.5176,.0574,-.7757;2.5459,1.3717,.0421;2.6044,-1.1338,-.4455;-.8166,.014,-.4379;-3.5768,-.0713,.1306;-1.5074,-1.1997,-.4072;-1.5331,1.1832,-.1751;-2.8668,-1.2472,-.1275;-2.8937,1.1469,.1027;-5.0578,-.1159,.4032;2.9295,1.7944,-1.2994;3.9449,-1.459,.0156;-3.3717,-2.2053,-.1084;-3.4193,2.0725,.3027;-5.377,.7409,1.0004;-5.62,-.0944,-.5368;-5.3349,-1.0304,.9325;3.5207,2.6975,-1.1622;2.0377,2.0128,-1.8881;3.5273,1.0214,-1.7855;4.5745,-.5669,.0227;4.3316,-2.1844,-.6974;3.901,-1.9011,1.0128; 0.5300814 0.2762182 0.2163610 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= 465 465 465 465 465 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.07D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 6.97D-07 NBFU= 449 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 -1.79875733e-01 -1.63345703e-01 -1.12898051e+00 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 17 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004200999 -0.007412475 -0.012363084 -0.007157485 0.003657053 0.012941896 0.002743356 0.013927060 -0.004596078 -0.000247643 -0.003611166 0.000435695 -0.009828248 -0.006316881 0.002083790 -0.002183301 0.005634691 0.001401667 0.003405342 -0.005737874 0.000563595 0.007498061 0.001645895 -0.000092635 0.001812068 0.000447684 0.000150526 0.004569259 0.002106790 0.003861974 0.005197117 -0.000886701 -0.003027254 0.003155127 -0.000304278 -0.003648670 0.002441520 0.002628793 0.003000755 0.003379501 0.001666619 -0.000181170 -0.004364971 -0.010126523 0.007867284 -0.010529746 0.001732313 -0.007436639 0.000007810 -0.000452593 -0.000746967 -0.000252783 0.000150805 0.000798969 -0.000050934 0.001641124 0.001399757 0.001097419 -0.002121368 0.001007254 0.000350137 0.000228259 -0.002084578 -0.001354941 0.001611804 0.000383686 0.002318589 0.000845811 -0.000120972 0.000357261 0.000118102 -0.003075709 -0.000391084 -0.000247173 0.002539713 0.000873545 -0.001847345 -0.000597182 0.001356023 0.001021573 -0.000465623 0.013927060 0.004333822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2235.56291691305 -2235.56291819101 -0.000001277957 -2235.56291819624 -0.000000005234 -2235.56291820403 -0.000000007790 -2235.56291820457 -0.000000000537 -2235.56291820464 -0.000000000073 -2235.56291820445 0.000000000188 -2235.56291820461 -0.000000000151 -2235.56291820466 -0.000000000050 -2235.56291820 9 2.229965849205e+03 -8.761910478830e+03 2.561255877466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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) PT60514.300S 2022-12-15T20:37:18.000 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 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.262648 0.337891 -0.222780 0.126764 -0.118202 -0.091176 -0.171947 -3.156946 0.232375 0.981175 0.999880 -0.101840 0.182530 -0.568999 -0.347469 -0.346995 0.174057 0.173621 0.161801 0.189676 0.162697 0.186045 0.193652 0.185284 0.189686 0.187331 0.199241 -0.00000 -101.56707 -101.56603 -88.81970 -77.21673 -19.18704 -19.16834 -19.16824 -10.27038 -10.25436 -10.25408 -10.22851 -10.22740 -10.20427 -10.19324 -10.19313 -10.16787 -9.48175 -9.48069 -7.90772 -7.24644 -7.24540 -7.23657 -7.23610 -7.23554 -7.23500 -6.69689 -5.87229 -5.86438 -5.86402 -4.85967 -4.85870 -4.85688 -1.12037 -1.07145 -1.04874 -0.91518 -0.88707 -0.84342 -0.79192 -0.76558 -0.74596 -0.71895 -0.70282 -0.70072 -0.63103 -0.62800 -0.58663 -0.55234 -0.53610 -0.51833 -0.50187 -0.48740 -0.47750 -0.46986 -0.46315 -0.45310 -0.45077 -0.44780 -0.43064 -0.41130 -0.40847 -0.38952 -0.38529 -0.38356 -0.37679 -0.37598 -0.36340 -0.34825 -0.33524 -0.33071 -0.32864 -0.32438 -0.32159 -0.26289 -0.26023 -0.25872 -0.25640 -0.03813 -0.03222 -0.01865 0.00027 0.01103 0.01405 0.01600 0.02050 0.02683 0.02852 0.03405 0.03751 0.04398 0.04746 0.05125 0.05420 0.05910 0.06484 0.06711 0.07196 0.07443 0.08007 0.08595 0.08728 0.09123 0.09865 0.09903 0.10259 0.10487 0.11024 0.11147 0.11350 0.11744 0.12783 0.13005 0.13106 0.13524 0.14077 0.14548 0.14633 0.15326 0.16282 0.16396 0.16823 0.17159 0.17530 0.17905 0.18195 0.18302 0.18524 0.18883 0.19716 0.19869 0.20246 0.20784 0.20825 0.21742 0.21857 0.22803 0.23021 0.23345 0.23560 0.23734 0.24583 0.24856 0.24965 0.25694 0.25910 0.26164 0.26607 0.26945 0.27714 0.27844 0.28815 0.29204 0.29655 0.30494 0.31104 0.31573 0.31675 0.31800 0.32297 0.32532 0.33633 0.34216 0.34930 0.35198 0.35854 0.36500 0.37371 0.37957 0.39162 0.39422 0.39660 0.40772 0.42331 0.42599 0.44599 0.45427 0.45553 0.45978 0.47177 0.47758 0.48508 0.48648 0.49996 0.50971 0.51228 0.52827 0.54089 0.54979 0.55414 0.55964 0.57663 0.58003 0.58425 0.58662 0.59412 0.61361 0.61580 0.62613 0.63335 0.63775 0.64416 0.64581 0.65617 0.66044 0.66440 0.66595 0.67234 0.67452 0.69184 0.70117 0.70635 0.70684 0.72566 0.73804 0.73985 0.76659 0.77718 0.80748 0.81473 0.83893 0.84024 0.84428 0.84834 0.85450 0.85893 0.86075 0.87056 0.87752 0.89076 0.89404 0.90596 0.91710 0.92405 0.92828 0.93628 0.94380 0.95301 0.95677 0.96571 0.97235 0.97996 0.98917 0.99802 1.00625 1.01513 1.02129 1.04008 1.05429 1.06385 1.08045 1.09772 1.10091 1.10519 1.13339 1.15110 1.17648 1.19576 1.21742 1.23171 1.23354 1.24860 1.26587 1.28383 1.28853 1.30327 1.31009 1.31962 1.34347 1.34757 1.35022 1.36479 1.37823 1.42664 1.44829 1.45518 1.46927 1.47331 1.48047 1.50040 1.51459 1.54404 1.56119 1.56685 1.56905 1.58316 1.59021 1.59160 1.59550 1.60170 1.60994 1.62746 1.63150 1.66312 1.67220 1.67821 1.68172 1.69101 1.70287 1.71362 1.73257 1.74721 1.77261 1.77525 1.79656 1.80214 1.80914 1.82556 1.85135 1.86784 1.88795 1.90271 1.90575 1.91730 1.94641 1.96769 1.97210 1.98617 2.00527 2.02449 2.03337 2.04090 2.07138 2.09416 2.12614 2.14624 2.16184 2.17707 2.19077 2.21012 2.22288 2.25740 2.28768 2.28934 2.29833 2.32324 2.35455 2.37007 2.43313 2.43991 2.44610 2.46093 2.47515 2.48659 2.48894 2.51294 2.52671 2.53687 2.55172 2.55599 2.56434 2.56737 2.57240 2.57609 2.61018 2.62766 2.63217 2.65831 2.66845 2.70501 2.72427 2.74983 2.76337 2.77219 2.80071 2.80190 2.80943 2.83282 2.85199 2.88191 2.89811 2.90592 2.92411 2.94117 2.96536 2.98580 3.01072 3.02346 3.04253 3.05527 3.09084 3.10005 3.10407 3.16084 3.16452 3.16774 3.22012 3.24638 3.32232 3.35729 3.39541 3.43194 3.43440 3.59894 3.67885 3.71983 3.76291 3.79973 3.80846 3.80958 3.82376 3.83178 3.97236 3.98253 4.01186 4.09874 4.15303 4.32137 4.82583 4.99377 5.03331 5.05152 5.08979 5.13074 5.21686 5.44600 5.47056 5.64346 7.21810 7.98324 9.80662 9.81819 13.93277 13.98278 14.02453 17.35949 17.38659 17.48761 23.46011 23.86783 23.89836 23.90338 23.91362 23.95621 24.00871 24.05545 24.13720 25.89592 25.90299 26.25846 26.31578 26.65841 26.72388 49.88101 49.89902 49.92833 163.32923 189.18220 215.80483 215.81817 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 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.336256 0.334156 -0.211075 0.189170 -0.135671 -0.121015 -0.213154 -3.248325 0.137516 0.869287 1.115670 0.049359 0.121857 -0.572666 -0.344119 -0.337878 0.177396 0.177233 0.163016 0.191220 0.164604 0.189823 0.198876 0.183604 0.192348 0.191235 0.201278 -0.00000 -1.61613138e-01 1.59010903e-01 -1.31394071e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4108 0.4042 -3.3397 3.3891 -80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021 30.3036 -10.5883 -19.7153 -0.8798 -10.6418 -4.6021 29.4486 5.0686 -25.8543 19.5631 -15.1166 -19.7509 8.1069 5.8971 -9.8990 -13.8832 -3591.6426 -1800.5724 -740.3032 -62.9283 -120.5923 12.0891 -6.0734 -48.0076 -7.1340 -915.6601 -863.7526 -431.7811 -28.5616 -43.4493 8.2284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2235.5629182 3.174E-9 1.121E-5 20.6933286,-14.1451365,-6.5481921,11.2789637,2.0278502,-0.1692384 C01 [X(C9H11Cl2O3P1S1)] 0.2152787 -1.2137765 0.5081782 -0.000008123 -0.000006237 -0.000008921 -0.000003871 0.000004853 0.000006369 0.000001754 -0.000006797 -0.000003135 0.000015814 0.000046812 -0.000001389 -0.000012294 -0.000011332 -0.000009945 -0.000005017 -0.000031358 0.000027927 -0.000027988 -0.000018427 -0.000001038 0.000032069 0.000012946 0.000020259 -0.000001256 0.000000842 0.000007143 0.000001070 -0.000001619 -0.000002428 -0.000016120 -0.000006681 -0.000010429 -0.000000795 -0.000006579 -0.000000731 0.000014723 0.000005425 -0.000015887 0.000005902 0.000000558 -0.000002922 -0.000002158 0.000028364 -0.000004189 0.000006814 -0.000007188 0.000000230 -0.000001748 -0.000005299 -0.000004753 0.000000220 0.000000954 -0.000001229 0.000000460 -0.000003644 -0.000002413 0.000001349 -0.000005939 -0.000010280 -0.000001644 0.000000903 -0.000008692 0.000000791 0.000005712 0.000005212 0.000003994 0.000000025 0.000003866 0.000000189 -0.000001210 0.000003882 -0.000000811 0.000001517 0.000008170 0.000001477 -0.000000419 0.000001299 -0.000004803 0.000003818 0.000004023 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; Gaussian 16 GINC-BELVIS8 APULGAR Optimization tolclofosmethyl CONF6 octanol EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; Optimization tolclofosmethyl CONF6 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 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/octanol/CONF6/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 1 2 3 4 4 4 5 6 7 8 8 9 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 10 11 4 5 6 7 8 15 16 10 11 12 13 14 12 13 17 18 19 20 21 22 23 24 25 26 27 1.753 1.7542 1.9342 1.6395 1.6005 1.6049 1.377 1.4579 1.4544 1.3968 1.3962 1.3976 1.397 1.5065 1.3887 1.3891 1.0831 1.0831 1.0921 1.0955 1.0924 1.0881 1.0907 1.0914 1.092 1.0882 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 5 5 6 4 4 4 5 5 10 12 12 13 1 1 8 2 2 8 9 9 10 9 9 11 9 9 9 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 4 4 4 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 6 7 6 7 7 8 15 16 10 11 11 13 14 14 8 12 12 8 13 13 10 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.7772 112.7357 118.9076 103.9019 96.7556 105.6021 124.6628 121.7307 119.9887 120.7915 121.1335 118.0137 118.7887 120.5279 120.6693 119.1269 119.6584 121.2146 119.2299 119.5436 121.2258 120.3789 120.2726 119.3483 120.3776 120.2847 119.3369 111.2871 110.4065 111.2074 107.6893 108.5296 107.5754 105.5173 109.8479 110.401 110.2553 110.2681 110.4446 110.5367 105.5957 110.0633 110.1165 110.3728 110.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 7 3 5 7 3 5 6 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 8 8 2 2 8 8 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 7 7 7 8 8 15 15 15 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 15 15 15 16 16 16 10 11 22 23 24 25 26 27 1 12 1 12 2 13 2 13 10 17 10 17 11 18 11 18 19 20 21 19 20 21 9 17 9 17 9 18 9 18 3.9784 -120.8324 131.2091 -176.4438 -49.0755 52.1655 -62.4719 171.8199 65.3043 -93.2143 89.6924 -175.1644 66.0055 -56.0313 -56.0855 -175.1552 66.0949 2.8367 -177.0247 -179.9814 0.1572 -2.8593 176.8627 179.969 -0.309 -0.0563 179.7654 178.5889 -1.5893 -0.0935 -179.772 -178.7368 1.5847 154.6145 -85.8548 33.4818 -26.7659 92.7648 -147.8986 -179.8379 0.3387 0.0228 -179.8006 -179.9971 -0.3156 0.2818 179.9633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00088 0.00144 0.00284 0.00594 0.00899 0.01500 0.01644 0.01770 0.01814 0.01955 0.02251 0.02357 0.02435 0.02907 0.02946 0.05558 0.05779 0.08337 0.08370 0.08383 0.08429 0.10659 0.10827 0.11667 0.11943 0.12066 0.12345 0.12380 0.12602 0.13202 0.14564 0.14691 0.14901 0.15238 0.15831 0.15890 0.17612 0.18216 0.18580 0.18723 0.18739 0.18941 0.19035 0.20019 0.20666 0.22386 0.24349 0.25327 0.25529 0.28075 0.29785 0.30408 0.31605 0.32674 0.32993 0.33623 0.33656 0.33909 0.34248 0.34322 0.34372 0.35267 0.35448 0.35570 0.36003 0.36088 0.37225 0.38672 0.40124 0.42912 0.45379 0.47366 0.48478 0.51191 Angle between quadratic step and forces= 78.84 degrees. 1 2 3 0.00653742 0.00006200 0.00000000 0.00005995 0.00000002 0.00000002 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 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 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 3.31269 3.31493 3.65502 3.09824 3.02449 3.03280 2.60207 2.75508 2.74844 2.63961 2.63848 2.64111 2.63994 2.84690 2.62434 2.62511 2.04682 2.04674 2.06372 2.07023 2.06430 2.05621 2.06105 2.06239 2.06351 2.05631 2.06298 2.03815 1.96761 2.07533 1.81343 1.68870 1.84310 2.17578 2.12460 2.09420 2.10821 2.11418 2.05973 2.07325 2.10361 2.10608 2.07916 2.08843 2.11559 2.08096 2.08643 2.11579 2.10101 2.09915 2.08302 2.10099 2.09936 2.08282 1.94233 1.92696 1.94093 1.87953 1.89420 1.87755 1.84162 1.91721 1.92686 1.92432 1.92454 1.92762 1.92923 1.84299 1.92097 1.92190 1.92637 1.92083 0.06944 -2.10892 2.29003 -3.07952 -0.85653 0.91046 -1.09034 2.99882 1.13978 -1.62690 1.56543 -3.05720 1.15201 -0.97793 -0.97888 -3.05704 1.15357 0.04951 -3.08966 -3.14127 0.00274 -0.04990 3.08684 3.14105 -0.00539 -0.00098 3.13750 3.11696 -0.02774 -0.00163 -3.13761 -3.11955 0.02766 2.69853 -1.49845 0.58437 -0.46715 1.61905 -2.58132 -3.13876 0.00591 0.00040 -3.13811 -3.14154 -0.00551 0.00492 3.14095 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 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 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00004 -0.00002 0.00004 0.00010 0.00005 -0.00010 -0.00007 0.00022 -0.00024 0.00024 -0.00023 0.00003 -0.00023 0.00026 0.00003 -0.00002 -0.00011 -0.00002 0.00016 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00002 0.00002 0.00014 -0.00008 -0.00010 -0.00000 -0.00001 0.00017 0.00013 0.00011 -0.00015 0.00011 0.00003 -0.00002 -0.00059 0.00061 -0.00008 0.00009 -0.00001 0.00012 -0.00008 -0.00003 0.00001 -0.00007 0.00006 0.00003 0.00009 -0.00012 0.00023 0.00004 -0.00026 0.00040 -0.00000 -0.00041 0.00000 0.00008 0.00000 -0.00002 0.00000 -0.00007 -0.00007 -0.00001 0.00011 0.00006 -0.00005 -0.00003 -0.00059 -0.00071 -0.00067 -0.00084 -0.00080 -0.00084 0.00129 0.00131 0.00142 -0.00093 -0.00082 -0.00066 -0.00068 -0.00065 -0.00304 -0.00307 -0.00308 0.00012 0.00021 0.00000 0.00010 -0.00011 -0.00020 0.00001 -0.00008 -0.00006 0.00002 0.00015 0.00023 0.00008 -0.00003 -0.00012 -0.00023 0.02149 0.02217 0.02152 0.02170 0.02237 0.02172 0.00007 -0.00001 -0.00003 -0.00011 -0.00010 0.00001 -0.00000 0.00011 0.00007 -0.00001 -0.00004 -0.00002 0.00004 0.00010 0.00005 -0.00010 -0.00007 0.00022 -0.00024 0.00024 -0.00023 0.00003 -0.00023 0.00026 0.00003 -0.00002 -0.00011 -0.00002 0.00016 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00002 0.00002 0.00014 -0.00008 -0.00010 -0.00000 -0.00001 0.00017 0.00013 0.00011 -0.00015 0.00011 0.00003 -0.00002 -0.00059 0.00061 -0.00008 0.00009 -0.00001 0.00012 -0.00008 -0.00003 0.00001 -0.00007 0.00006 0.00003 0.00009 -0.00012 0.00023 0.00004 -0.00026 0.00040 -0.00000 -0.00041 0.00000 0.00008 0.00000 -0.00002 0.00000 -0.00007 -0.00007 -0.00001 0.00011 0.00006 -0.00005 -0.00003 -0.00059 -0.00071 -0.00067 -0.00084 -0.00080 -0.00084 0.00129 0.00131 0.00142 -0.00093 -0.00082 -0.00066 -0.00068 -0.00065 -0.00304 -0.00307 -0.00308 0.00012 0.00021 0.00000 0.00010 -0.00011 -0.00020 0.00001 -0.00008 -0.00006 0.00002 0.00015 0.00023 0.00008 -0.00003 -0.00012 -0.00023 0.02149 0.02217 0.02152 0.02170 0.02237 0.02172 0.00007 -0.00001 -0.00003 -0.00011 -0.00010 0.00001 -0.00000 0.00011 3.31275 3.31492 3.65498 3.09823 3.02452 3.03290 2.60211 2.75498 2.74836 2.63983 2.63823 2.64135 2.63971 2.84693 2.62411 2.62537 2.04685 2.04672 2.06362 2.07021 2.06446 2.05622 2.06107 2.06240 2.06353 2.05631 2.06300 2.03817 1.96775 2.07525 1.81333 1.68870 1.84309 2.17594 2.12473 2.09431 2.10806 2.11429 2.05976 2.07323 2.10302 2.10669 2.07908 2.08852 2.11558 2.08107 2.08635 2.11576 2.10102 2.09908 2.08308 2.10101 2.09946 2.08270 1.94256 1.92700 1.94067 1.87993 1.89419 1.87714 1.84163 1.91729 1.92687 1.92430 1.92454 1.92756 1.92916 1.84298 1.92107 1.92195 1.92632 1.92080 0.06885 -2.10963 2.28936 -3.08037 -0.85733 0.90962 -1.08905 3.00013 1.14119 -1.62783 1.56461 -3.05785 1.15134 -0.97858 -0.98192 -3.06010 1.15049 0.04963 -3.08945 -3.14126 0.00284 -0.05001 3.08663 3.14106 -0.00548 -0.00104 3.13752 3.11712 -0.02751 -0.00156 -3.13765 -3.11966 0.02743 2.72002 -1.47628 0.60589 -0.44546 1.64143 -2.55959 -3.13870 0.00590 0.00037 -3.13822 3.14154 -0.00550 0.00492 3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.040391 0.006537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.352573e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 726 466 77 77 1735.1598346122 27 27 27 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 -0.0329016381 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.436825 0.000000 4.241112 4.281311 0.000000 3.744085 3.696017 1.934151 0.000000 2.976188 2.986350 3.047335 1.639520 0.000000 5.214271 3.522709 2.948776 1.600490 2.551568 0.000000 3.604457 5.084175 3.052482 1.604890 2.425437 2.553218 0.000000 2.721730 2.723713 3.348603 2.674317 1.376955 3.657920 3.608423 0.000000 4.028267 4.028031 5.267915 5.334008 4.195476 6.291142 6.298270 2.819452 0.000000 1.752998 4.012629 3.907959 3.547851 2.411700 4.821112 4.112456 1.396819 2.417651 0.000000 4.010423 1.754188 3.926078 3.523978 2.415258 4.089172 4.749797 1.396223 2.417451 2.394275 0.000000 2.722292 4.526847 4.841471 4.806452 3.684572 6.015414 5.481608 2.426994 1.397614 1.388740 2.772673 0.000000 4.525803 2.722139 4.858392 4.789954 3.687219 5.444633 5.977586 2.426965 1.396994 2.772813 1.389149 2.405296 0.000000 5.238721 5.239845 6.579569 6.813612 5.701282 7.756298 7.775974 4.325750 1.506516 3.799609 3.800715 2.522292 2.523533 0.000000 5.753911 3.900947 4.340168 2.672362 3.018117 1.457928 3.067476 4.236205 6.917979 5.426452 4.642493 6.649964 6.024551 8.387212 0.000000 4.801105 6.253228 3.626864 2.650350 3.830409 3.157666 1.454411 5.004717 7.649516 5.474766 6.084909 6.816496 7.318818 9.110588 3.653092 0.000000 2.846593 5.609881 5.534660 5.596786 4.548756 6.916332 6.080721 3.400322 2.157025 2.139212 3.855693 1.083132 3.392655 2.733169 7.557847 7.355581 0.000000 5.608786 2.844927 5.560881 5.571141 4.552273 6.011946 6.864835 3.400056 2.156559 3.855791 2.139423 3.392792 1.083089 2.735670 6.553791 8.172284 4.297784 0.000000 6.100749 5.223920 6.830591 7.202924 6.194114 8.005510 8.325090 4.836717 2.157960 4.552034 4.043807 3.394934 2.671529 1.092076 8.683097 9.628413 3.732361 2.468220 0.000000 5.620666 5.682909 7.411173 7.421968 6.144144 8.316724 8.290360 4.805691 2.149578 4.260584 4.297224 3.012758 3.063124 1.095519 8.788865 9.677567 3.113573 3.200582 1.766310 0.000000 5.252527 6.074962 6.774965 7.191914 6.192906 8.286736 8.058614 4.835638 2.157203 4.058712 4.536527 2.694771 3.374691 1.092381 9.014484 9.334784 2.513486 3.700577 1.773177 1.765272 0.000000 6.814989 4.325303 4.970526 3.536748 4.017297 2.039196 4.004039 5.151536 7.727443 6.406230 5.367404 7.578390 6.719349 9.162810 1.088101 4.340932 8.523686 7.120489 9.363431 9.578099 9.833966 0.000000 5.528225 3.289512 4.695751 2.983030 2.715089 2.096391 3.507596 3.774253 6.319898 5.007995 4.046353 6.146614 5.388082 7.754146 1.090660 4.394859 7.086629 5.880655 8.058361 8.056474 8.459947 1.787517 0.000000 5.673312 4.821550 4.712169 2.919988 3.317730 2.103792 2.700436 4.658333 7.438655 5.672770 5.312905 6.984242 6.694029 8.932365 1.091368 3.093703 7.798697 7.329449 9.334062 9.299326 9.493926 1.788238 1.792255 0.000000 5.675478 6.219176 3.937751 2.891269 4.181595 2.806005 2.102850 5.441834 8.167101 6.129794 6.356484 7.473864 7.662766 9.650376 3.166957 1.091965 8.114404 8.422980 10.084538 10.220823 9.961845 3.629107 4.091580 2.624675 0.000000 4.993154 7.045083 4.605750 3.525917 4.424736 4.047377 2.037242 5.603937 8.227616 5.928514 6.782925 7.281498 7.996430 9.677341 4.261326 1.088152 7.725804 8.899361 10.280850 10.170001 9.870593 4.970518 4.929073 3.479650 1.787119 0.000000 4.924131 6.635120 3.303044 2.958235 4.299010 3.672810 2.096775 5.294090 7.748780 5.635457 6.360263 6.894248 7.502420 9.155225 4.466181 1.091684 7.364852 8.359463 9.646767 9.814019 9.277123 5.101182 5.215856 4.063404 1.792805 1.786225 0.000000 C9H11Cl2O3PS 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6362,-2.6857,-.7323;-.6971,2.7251,-.2044;1.2819,-.2464,2.1586;1.7539,.005,.2998;.5176,.0574,-.7757;2.5459,1.3717,.0421;2.6044,-1.1338,-.4455;-.8166,.014,-.4379;-3.5768,-.0713,.1306;-1.5074,-1.1997,-.4072;-1.5331,1.1832,-.1751;-2.8668,-1.2472,-.1275;-2.8937,1.1469,.1027;-5.0578,-.1159,.4032;2.9295,1.7944,-1.2994;3.9449,-1.459,.0156;-3.3717,-2.2053,-.1084;-3.4193,2.0725,.3027;-5.377,.7409,1.0004;-5.62,-.0944,-.5368;-5.3349,-1.0304,.9325;3.5207,2.6975,-1.1622;2.0377,2.0128,-1.8881;3.5273,1.0214,-1.7855;4.5745,-.5669,.0227;4.3316,-2.1844,-.6974;3.901,-1.9011,1.0128; 0.5300814 0.2762182 0.2163610 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= 450 RedAO= T EigKep= 1.07D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 6.97D-07 NBFU= 449 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.56291820457 -2235.56291820458 -0.000000000008 -2235.56291820 2 2.229965849404e+03 -8.761910479143e+03 2.561255877580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8313 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= 800000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.41D-14 1.19D-09 XBig12= 2.00D+02 6.80D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.41D-14 1.19D-09 XBig12= 3.37D+01 1.45D+00. 81 vectors produced by pass 2 Test12= 3.41D-14 1.19D-09 XBig12= 2.47D-01 6.42D-02. 81 vectors produced by pass 3 Test12= 3.41D-14 1.19D-09 XBig12= 1.56D-03 4.59D-03. 81 vectors produced by pass 4 Test12= 3.41D-14 1.19D-09 XBig12= 1.25D-05 3.01D-04. 73 vectors produced by pass 5 Test12= 3.41D-14 1.19D-09 XBig12= 2.53D-08 1.50D-05. 37 vectors produced by pass 6 Test12= 3.41D-14 1.19D-09 XBig12= 4.12D-11 5.28D-07. 3 vectors produced by pass 7 Test12= 3.41D-14 1.19D-09 XBig12= 6.18D-14 2.76D-08. 1 vectors produced by pass 8 Test12= 3.41D-14 1.19D-09 XBig12= 9.04D-17 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 519 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.761 0.383 261.246 -18.354 1.101 192.281 293.737 2.227 299.872 -26.224 3.608 232.579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30407.800S 2022-12-15T20:58:48.000 -101.56707 -101.56603 -88.81970 -77.21673 -19.18704 -19.16834 -19.16824 -10.27038 -10.25436 -10.25408 -10.22851 -10.22740 -10.20427 -10.19324 -10.19313 -10.16787 -9.48175 -9.48069 -7.90772 -7.24644 -7.24540 -7.23657 -7.23610 -7.23554 -7.23500 -6.69689 -5.87229 -5.86438 -5.86402 -4.85967 -4.85870 -4.85688 -1.12037 -1.07145 -1.04874 -0.91518 -0.88707 -0.84342 -0.79192 -0.76558 -0.74596 -0.71895 -0.70282 -0.70072 -0.63103 -0.62800 -0.58663 -0.55234 -0.53610 -0.51833 -0.50187 -0.48740 -0.47750 -0.46986 -0.46315 -0.45310 -0.45077 -0.44780 -0.43064 -0.41130 -0.40847 -0.38952 -0.38529 -0.38356 -0.37679 -0.37598 -0.36340 -0.34825 -0.33524 -0.33071 -0.32864 -0.32438 -0.32159 -0.26289 -0.26023 -0.25872 -0.25640 -0.03813 -0.03222 -0.01865 0.00027 0.01103 0.01405 0.01600 0.02050 0.02683 0.02852 0.03405 0.03751 0.04398 0.04746 0.05125 0.05420 0.05910 0.06484 0.06711 0.07196 0.07443 0.08007 0.08595 0.08728 0.09123 0.09865 0.09903 0.10259 0.10487 0.11024 0.11147 0.11350 0.11744 0.12783 0.13005 0.13106 0.13524 0.14077 0.14548 0.14633 0.15326 0.16282 0.16396 0.16823 0.17159 0.17530 0.17905 0.18195 0.18302 0.18524 0.18883 0.19716 0.19869 0.20246 0.20784 0.20825 0.21742 0.21857 0.22803 0.23021 0.23345 0.23560 0.23734 0.24583 0.24856 0.24965 0.25694 0.25910 0.26164 0.26607 0.26945 0.27714 0.27844 0.28815 0.29204 0.29655 0.30494 0.31104 0.31573 0.31675 0.31800 0.32297 0.32532 0.33633 0.34216 0.34930 0.35198 0.35854 0.36500 0.37371 0.37957 0.39162 0.39422 0.39660 0.40772 0.42331 0.42599 0.44599 0.45427 0.45553 0.45978 0.47177 0.47758 0.48508 0.48648 0.49996 0.50971 0.51228 0.52827 0.54089 0.54979 0.55414 0.55964 0.57663 0.58003 0.58425 0.58662 0.59412 0.61361 0.61580 0.62613 0.63335 0.63775 0.64416 0.64581 0.65617 0.66044 0.66440 0.66595 0.67234 0.67452 0.69184 0.70117 0.70635 0.70684 0.72566 0.73804 0.73985 0.76659 0.77718 0.80748 0.81473 0.83893 0.84024 0.84428 0.84834 0.85450 0.85893 0.86075 0.87056 0.87752 0.89076 0.89404 0.90596 0.91710 0.92405 0.92828 0.93628 0.94380 0.95301 0.95677 0.96571 0.97235 0.97996 0.98917 0.99802 1.00625 1.01513 1.02129 1.04008 1.05429 1.06385 1.08045 1.09772 1.10091 1.10519 1.13339 1.15110 1.17648 1.19576 1.21742 1.23171 1.23354 1.24860 1.26587 1.28383 1.28853 1.30327 1.31009 1.31962 1.34347 1.34757 1.35022 1.36479 1.37823 1.42664 1.44829 1.45518 1.46927 1.47331 1.48047 1.50040 1.51459 1.54404 1.56119 1.56685 1.56905 1.58316 1.59021 1.59160 1.59550 1.60170 1.60994 1.62746 1.63150 1.66312 1.67220 1.67821 1.68172 1.69101 1.70287 1.71362 1.73257 1.74721 1.77261 1.77525 1.79656 1.80214 1.80914 1.82556 1.85135 1.86784 1.88795 1.90271 1.90575 1.91730 1.94641 1.96769 1.97210 1.98617 2.00527 2.02449 2.03337 2.04090 2.07138 2.09416 2.12614 2.14624 2.16184 2.17707 2.19077 2.21012 2.22288 2.25740 2.28768 2.28934 2.29833 2.32324 2.35455 2.37007 2.43313 2.43991 2.44610 2.46093 2.47515 2.48659 2.48894 2.51294 2.52671 2.53687 2.55172 2.55599 2.56434 2.56737 2.57240 2.57609 2.61018 2.62766 2.63217 2.65831 2.66845 2.70501 2.72427 2.74983 2.76337 2.77219 2.80071 2.80190 2.80943 2.83282 2.85199 2.88191 2.89811 2.90592 2.92411 2.94117 2.96536 2.98580 3.01072 3.02346 3.04253 3.05527 3.09084 3.10005 3.10407 3.16084 3.16452 3.16774 3.22012 3.24638 3.32232 3.35729 3.39541 3.43194 3.43440 3.59894 3.67885 3.71983 3.76291 3.79973 3.80846 3.80958 3.82376 3.83178 3.97236 3.98253 4.01186 4.09874 4.15303 4.32137 4.82583 4.99377 5.03331 5.05152 5.08979 5.13074 5.21686 5.44600 5.47056 5.64346 7.21810 7.98324 9.80662 9.81819 13.93277 13.98278 14.02453 17.35949 17.38659 17.48761 23.46011 23.86783 23.89836 23.90338 23.91362 23.95621 24.00871 24.05545 24.13720 25.89592 25.90299 26.25846 26.31578 26.65841 26.72388 49.88101 49.89902 49.92833 163.32923 189.18220 215.80483 215.81817 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 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.336256 0.334156 -0.211075 0.189170 -0.135671 -0.121015 -0.213154 -3.248325 0.137516 0.869287 1.115670 0.049359 0.121857 -0.572666 -0.344119 -0.337878 0.177396 0.177233 0.163016 0.191220 0.164604 0.189823 0.198876 0.183604 0.192348 0.191235 0.201278 -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 Cl Cl S P O O O C C C C C C C C C 0.336256 0.334156 -0.211075 0.189170 -0.135671 -0.121015 -0.213154 -3.248325 0.137516 0.869287 1.115670 0.226754 0.299090 -0.053825 0.228183 0.246983 0.00000 -1.61613168e-01 1.59010892e-01 -1.31394070e+00 2.80761320e+02 3.82523088e-01 2.61245841e+02 -1.83542985e+01 1.10113152e+00 1.92280881e+02 -14.2293 -11.9494 -0.0034 -0.0030 -0.0025 0.7363 31.5363 38.8166 44.3191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1177 38.5454 44.2708 56.0739 70.3958 76.5042 90.5185 114.7874 124.4210 134.5778 164.6081 179.8389 203.5579 205.3232 227.1886 246.3805 264.8626 297.4074 323.8375 372.4951 397.8059 416.3198 437.8601 466.3693 494.9116 520.4242 577.9135 584.5262 599.0896 699.1117 729.9830 783.0265 794.2236 804.0450 866.9877 881.4908 903.6933 933.1097 1004.0446 1021.3505 1032.0036 1061.3893 1094.8720 1164.7032 1168.2600 1188.1127 1192.7577 1228.5691 1241.9971 1275.9350 1303.5208 1410.8920 1415.6451 1469.6941 1471.3478 1474.9714 1477.7899 1478.2464 1479.9100 1483.7822 1487.7135 1492.0105 1591.9193 1626.5180 3025.5963 3042.8945 3050.6785 3083.9040 3110.9525 3122.9072 3134.5409 3157.2730 3159.3908 3193.9165 3195.1756 6.0976 5.0539 5.6376 1.0294 1.3272 3.0466 11.7803 2.4927 1.1680 3.5761 4.7311 7.1582 4.8095 5.7524 6.2301 8.5560 4.4564 6.6767 6.8593 10.3420 10.8839 8.9593 5.5366 9.2195 7.0560 5.2518 5.9649 3.3804 8.3156 7.2811 7.1086 9.3314 10.6378 10.3338 1.4652 6.2091 1.3549 7.4468 11.4095 9.9874 1.3915 1.5310 3.5121 1.2531 1.2557 1.3203 1.3278 1.8694 1.6004 7.2422 9.2362 1.2228 2.4843 1.1305 1.1226 1.1184 1.0469 1.0849 1.0510 1.0480 1.0749 3.5952 6.9439 6.7106 1.0402 1.0300 1.0289 1.0962 1.1038 1.1092 1.1090 1.1062 1.1077 1.0921 1.0928 0.0025 0.0044 0.0065 0.0019 0.0039 0.0105 0.0569 0.0194 0.0107 0.0382 0.0755 0.1364 0.1174 0.1429 0.1895 0.3060 0.1842 0.3479 0.4238 0.8455 1.0148 0.9149 0.6254 1.1815 1.0183 0.8381 1.1738 0.6805 1.7584 2.0967 2.2318 3.3709 3.9535 3.9362 0.6489 2.8426 0.6520 3.8202 6.7768 6.1384 0.8731 1.0162 2.4805 1.0015 1.0098 1.0981 1.1130 1.6625 1.4546 6.9467 9.2465 1.4341 2.9334 1.4387 1.4318 1.4336 1.3470 1.3967 1.3562 1.3595 1.4017 4.7154 10.3680 10.4600 5.6106 5.6188 5.6417 6.1423 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2235.5629182 1.699E-9 1.121E-5 0.1908371 0.2095189 -2235.3533993 -2235.3524552 -2235.4215534 20.693329,-14.1451366,-6.5481924,11.2789635,2.0278501,-0.1692385 C01 [X(C9H11Cl2O3P1S1)] 0.2152787 -1.2137765 0.5081782 -0.2070724 -0.1391236 -0.2442659 -0.1477792 -0.2477816 -0.3460217 -0.2726654 -0.3536548 -0.7154608 -0.403079 0.0543912 0.4100558 0.0683 -0.0838823 -0.1213174 0.4325528 -0.1157057 -0.6753268 -0.6397528 -0.1667964 0.0289911 -0.0417196 -1.199725 0.2804497 -0.0410447 0.2959395 -0.5703926 3.4240317 0.6159048 -0.1626031 0.0930051 3.2728285 -0.2787492 0.2130642 -0.6543455 2.7890022 -2.7788132 0.0708594 -0.2761276 0.234128 -0.9671376 0.19629 -0.3455596 0.2172072 -0.6611058 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-0.1078937 0.3505449 0.0481563 0.5062915 0.0818684 0.0025998 0.054659 -0.0065371 0.162493 -0.0419146 0.0712495 -0.0398987 0.0377493 0.1076561 -0.0214786 -0.0210297 -0.0404704 0.144375 -0.0680924 -0.0291188 -0.0657801 0.0318221 0.0132351 -0.010223 0.009755 -0.093754 -0.026906 -0.1125665 -0.0172379 -0.1192602 0.0006162 -0.1068147 0.0339779 -0.039256 0.0525176 -0.0434747 0.0575529 -0.0496549 0.0544608 0.1073322 -0.0053013 -0.0351317 0.0211994 -0.0899394 0.0815997 0.0376734 0.0823145 0.0593741 -0.0931885 0.0179235 -0.0020962 0.115799 0.0219319 0.0150499 -0.0011872 0.1131587 0.028329 -0.0128179 -0.047033 0.0691972 -0.0836232 -0.0188658 0.0108914 0.086947 -0.0206365 0.0679788 0.0363338 0.0568011 -0.0722235 -0.0203245 -0.1004201 -0.0407928 0.0281299 -0.063272 -0.0771576 -0.0263923 -0.0802695 -0.0108184 0.0034462 0.0528915 0.1124225 -0.0018902 0.086655 -0.0305351 -0.0444739 0.0201553 -0.0155329 -0.0523299 -0.0431287 -0.0269051 -0.0938449 -0.0714708 -0.0757797 0.0547119 0.0052915 -0.0647341 -0.0027613 0.0401834 -0.0008058 0.1353335 -0.03953 0.0784625 0.0092009 278.0886469|22.8261803|200.9425315|-3.9445127|19.8024412|255.2568644 -0.000008123 -0.000006237 -0.000008921 -0.000003871 0.000004852 0.000006370 0.000001754 -0.000006797 -0.000003135 0.000015813 0.000046812 -0.000001388 -0.000012294 -0.000011334 -0.000009944 -0.000005017 -0.000031357 0.000027927 -0.000027989 -0.000018428 -0.000001039 0.000032077 0.000012946 0.000020265 -0.000001257 0.000000841 0.000007143 0.000001072 -0.000001620 -0.000002434 -0.000016124 -0.000006677 -0.000010425 -0.000000799 -0.000006580 -0.000000732 0.000014724 0.000005426 -0.000015890 0.000005902 0.000000558 -0.000002921 -0.000002159 0.000028363 -0.000004188 0.000006813 -0.000007188 0.000000229 -0.000001749 -0.000005299 -0.000004752 0.000000220 0.000000953 -0.000001229 0.000000460 -0.000003644 -0.000002413 0.000001349 -0.000005938 -0.000010280 -0.000001644 0.000000903 -0.000008692 0.000000792 0.000005712 0.000005211 0.000003994 0.000000026 0.000003866 0.000000190 -0.000001210 0.000003882 -0.000000811 0.000001517 0.000008170 0.000001477 -0.000000419 0.000001299 -0.000004802 0.000003818 0.000004023 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/octanol/ #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 tolclofosmethyl CONF6 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 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 726 466 77 77 1735.1598346122 27 27 27 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 -0.0329016381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.436825 0.000000 4.241112 4.281311 0.000000 3.744085 3.696017 1.934151 0.000000 2.976188 2.986350 3.047335 1.639520 0.000000 5.214271 3.522709 2.948776 1.600490 2.551568 0.000000 3.604457 5.084175 3.052482 1.604890 2.425437 2.553218 0.000000 2.721730 2.723713 3.348603 2.674317 1.376955 3.657920 3.608423 0.000000 4.028267 4.028031 5.267915 5.334008 4.195476 6.291142 6.298270 2.819452 0.000000 1.752998 4.012629 3.907959 3.547851 2.411700 4.821112 4.112456 1.396819 2.417651 0.000000 4.010423 1.754188 3.926078 3.523978 2.415258 4.089172 4.749797 1.396223 2.417451 2.394275 0.000000 2.722292 4.526847 4.841471 4.806452 3.684572 6.015414 5.481608 2.426994 1.397614 1.388740 2.772673 0.000000 4.525803 2.722139 4.858392 4.789954 3.687219 5.444633 5.977586 2.426965 1.396994 2.772813 1.389149 2.405296 0.000000 5.238721 5.239845 6.579569 6.813612 5.701282 7.756298 7.775974 4.325750 1.506516 3.799609 3.800715 2.522292 2.523533 0.000000 5.753911 3.900947 4.340168 2.672362 3.018117 1.457928 3.067476 4.236205 6.917979 5.426452 4.642493 6.649964 6.024551 8.387212 0.000000 4.801105 6.253228 3.626864 2.650350 3.830409 3.157666 1.454411 5.004717 7.649516 5.474766 6.084909 6.816496 7.318818 9.110588 3.653092 0.000000 2.846593 5.609881 5.534660 5.596786 4.548756 6.916332 6.080721 3.400322 2.157025 2.139212 3.855693 1.083132 3.392655 2.733169 7.557847 7.355581 0.000000 5.608786 2.844927 5.560881 5.571141 4.552273 6.011946 6.864835 3.400056 2.156559 3.855791 2.139423 3.392792 1.083089 2.735670 6.553791 8.172284 4.297784 0.000000 6.100749 5.223920 6.830591 7.202924 6.194114 8.005510 8.325090 4.836717 2.157960 4.552034 4.043807 3.394934 2.671529 1.092076 8.683097 9.628413 3.732361 2.468220 0.000000 5.620666 5.682909 7.411173 7.421968 6.144144 8.316724 8.290360 4.805691 2.149578 4.260584 4.297224 3.012758 3.063124 1.095519 8.788865 9.677567 3.113573 3.200582 1.766310 0.000000 5.252527 6.074962 6.774965 7.191914 6.192906 8.286736 8.058614 4.835638 2.157203 4.058712 4.536527 2.694771 3.374691 1.092381 9.014484 9.334784 2.513486 3.700577 1.773177 1.765272 0.000000 6.814989 4.325303 4.970526 3.536748 4.017297 2.039196 4.004039 5.151536 7.727443 6.406230 5.367404 7.578390 6.719349 9.162810 1.088101 4.340932 8.523686 7.120489 9.363431 9.578099 9.833966 0.000000 5.528225 3.289512 4.695751 2.983030 2.715089 2.096391 3.507596 3.774253 6.319898 5.007995 4.046353 6.146614 5.388082 7.754146 1.090660 4.394859 7.086629 5.880655 8.058361 8.056474 8.459947 1.787517 0.000000 5.673312 4.821550 4.712169 2.919988 3.317730 2.103792 2.700436 4.658333 7.438655 5.672770 5.312905 6.984242 6.694029 8.932365 1.091368 3.093703 7.798697 7.329449 9.334062 9.299326 9.493926 1.788238 1.792255 0.000000 5.675478 6.219176 3.937751 2.891269 4.181595 2.806005 2.102850 5.441834 8.167101 6.129794 6.356484 7.473864 7.662766 9.650376 3.166957 1.091965 8.114404 8.422980 10.084538 10.220823 9.961845 3.629107 4.091580 2.624675 0.000000 4.993154 7.045083 4.605750 3.525917 4.424736 4.047377 2.037242 5.603937 8.227616 5.928514 6.782925 7.281498 7.996430 9.677341 4.261326 1.088152 7.725804 8.899361 10.280850 10.170001 9.870593 4.970518 4.929073 3.479650 1.787119 0.000000 4.924131 6.635120 3.303044 2.958235 4.299010 3.672810 2.096775 5.294090 7.748780 5.635457 6.360263 6.894248 7.502420 9.155225 4.466181 1.091684 7.364852 8.359463 9.646767 9.814019 9.277123 5.101182 5.215856 4.063404 1.792805 1.786225 0.000000 C9H11Cl2O3PS 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6362,-2.6857,-.7323;-.6971,2.7251,-.2044;1.2819,-.2464,2.1586;1.7539,.005,.2998;.5176,.0574,-.7757;2.5459,1.3717,.0421;2.6044,-1.1338,-.4455;-.8166,.014,-.4379;-3.5768,-.0713,.1306;-1.5074,-1.1997,-.4072;-1.5331,1.1832,-.1751;-2.8668,-1.2472,-.1275;-2.8937,1.1469,.1027;-5.0578,-.1159,.4032;2.9295,1.7944,-1.2994;3.9449,-1.459,.0156;-3.3717,-2.2053,-.1084;-3.4193,2.0725,.3027;-5.377,.7409,1.0004;-5.62,-.0944,-.5368;-5.3349,-1.0304,.9325;3.5207,2.6975,-1.1622;2.0377,2.0128,-1.8881;3.5273,1.0214,-1.7855;4.5745,-.5669,.0227;4.3316,-2.1844,-.6974;3.901,-1.9011,1.0128; 0.5300814 0.2762182 0.2163610 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= 450 RedAO= T EigKep= 1.07D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 6.97D-07 NBFU= 449 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.56291820457 -2235.56291820470 -0.000000000124 -2235.56291820 2 2.229965849371e+03 -8.761910478562e+03 2.561255877032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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. PT755S 2022-12-15T20:59:24.000 -101.56707 -101.56603 -88.81970 -77.21673 -19.18704 -19.16834 -19.16824 -10.27038 -10.25436 -10.25408 -10.22851 -10.22740 -10.20427 -10.19324 -10.19313 -10.16787 -9.48175 -9.48069 -7.90772 -7.24644 -7.24540 -7.23657 -7.23610 -7.23554 -7.23500 -6.69689 -5.87229 -5.86438 -5.86402 -4.85967 -4.85870 -4.85688 -1.12037 -1.07145 -1.04874 -0.91518 -0.88707 -0.84342 -0.79192 -0.76558 -0.74596 -0.71895 -0.70282 -0.70072 -0.63103 -0.62800 -0.58663 -0.55234 -0.53610 -0.51833 -0.50187 -0.48740 -0.47750 -0.46986 -0.46315 -0.45310 -0.45077 -0.44780 -0.43064 -0.41130 -0.40847 -0.38952 -0.38529 -0.38356 -0.37679 -0.37598 -0.36340 -0.34825 -0.33524 -0.33071 -0.32864 -0.32438 -0.32159 -0.26289 -0.26023 -0.25872 -0.25640 -0.03813 -0.03222 -0.01865 0.00027 0.01103 0.01405 0.01600 0.02050 0.02683 0.02852 0.03405 0.03751 0.04398 0.04746 0.05125 0.05420 0.05910 0.06484 0.06711 0.07196 0.07443 0.08007 0.08595 0.08728 0.09123 0.09865 0.09903 0.10259 0.10487 0.11024 0.11147 0.11350 0.11744 0.12783 0.13005 0.13106 0.13524 0.14077 0.14548 0.14633 0.15326 0.16282 0.16396 0.16823 0.17159 0.17530 0.17905 0.18195 0.18302 0.18524 0.18883 0.19716 0.19869 0.20246 0.20784 0.20825 0.21742 0.21857 0.22803 0.23021 0.23345 0.23560 0.23734 0.24583 0.24856 0.24965 0.25694 0.25910 0.26164 0.26607 0.26945 0.27714 0.27844 0.28815 0.29204 0.29655 0.30494 0.31104 0.31573 0.31675 0.31800 0.32297 0.32532 0.33633 0.34216 0.34930 0.35198 0.35854 0.36500 0.37371 0.37957 0.39162 0.39422 0.39660 0.40772 0.42331 0.42599 0.44599 0.45427 0.45553 0.45978 0.47177 0.47758 0.48508 0.48648 0.49996 0.50971 0.51228 0.52827 0.54089 0.54979 0.55414 0.55964 0.57663 0.58003 0.58425 0.58662 0.59412 0.61361 0.61580 0.62613 0.63335 0.63775 0.64416 0.64581 0.65617 0.66044 0.66440 0.66595 0.67234 0.67452 0.69184 0.70117 0.70635 0.70684 0.72566 0.73804 0.73985 0.76659 0.77718 0.80748 0.81473 0.83893 0.84024 0.84428 0.84834 0.85450 0.85893 0.86075 0.87056 0.87752 0.89076 0.89404 0.90596 0.91710 0.92405 0.92828 0.93628 0.94380 0.95301 0.95677 0.96571 0.97235 0.97996 0.98917 0.99802 1.00625 1.01513 1.02129 1.04008 1.05429 1.06385 1.08045 1.09772 1.10091 1.10519 1.13339 1.15110 1.17648 1.19576 1.21742 1.23171 1.23354 1.24860 1.26587 1.28383 1.28853 1.30327 1.31009 1.31962 1.34347 1.34757 1.35022 1.36479 1.37823 1.42664 1.44829 1.45518 1.46927 1.47331 1.48047 1.50040 1.51459 1.54404 1.56119 1.56685 1.56905 1.58316 1.59021 1.59160 1.59550 1.60170 1.60994 1.62746 1.63150 1.66312 1.67220 1.67821 1.68172 1.69101 1.70287 1.71362 1.73257 1.74721 1.77261 1.77525 1.79656 1.80214 1.80914 1.82556 1.85135 1.86784 1.88795 1.90271 1.90575 1.91730 1.94641 1.96769 1.97210 1.98617 2.00527 2.02449 2.03337 2.04090 2.07138 2.09416 2.12614 2.14624 2.16184 2.17707 2.19077 2.21012 2.22288 2.25740 2.28768 2.28934 2.29833 2.32324 2.35455 2.37007 2.43313 2.43991 2.44610 2.46093 2.47515 2.48659 2.48894 2.51294 2.52671 2.53687 2.55172 2.55599 2.56434 2.56737 2.57240 2.57609 2.61018 2.62766 2.63217 2.65831 2.66845 2.70501 2.72427 2.74983 2.76337 2.77219 2.80071 2.80190 2.80943 2.83282 2.85199 2.88191 2.89811 2.90592 2.92411 2.94117 2.96536 2.98580 3.01072 3.02346 3.04253 3.05527 3.09084 3.10005 3.10407 3.16084 3.16452 3.16774 3.22012 3.24638 3.32232 3.35729 3.39541 3.43194 3.43440 3.59894 3.67885 3.71983 3.76291 3.79973 3.80846 3.80958 3.82376 3.83178 3.97236 3.98253 4.01186 4.09874 4.15303 4.32137 4.82583 4.99377 5.03331 5.05152 5.08979 5.13074 5.21686 5.44600 5.47056 5.64346 7.21810 7.98324 9.80662 9.81819 13.93277 13.98278 14.02453 17.35949 17.38659 17.48761 23.46011 23.86783 23.89836 23.90338 23.91362 23.95621 24.00871 24.05545 24.13720 25.89592 25.90299 26.25846 26.31578 26.65841 26.72388 49.88101 49.89902 49.92833 163.32923 189.18220 215.80483 215.81817 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 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.336256 0.334156 -0.211075 0.189170 -0.135671 -0.121015 -0.213154 -3.248325 0.137516 0.869287 1.115670 0.049359 0.121857 -0.572666 -0.344119 -0.337878 0.177396 0.177233 0.163016 0.191220 0.164604 0.189823 0.198876 0.183604 0.192348 0.191235 0.201278 -0.00000 -0.4108 0.4042 -3.3397 3.3891 -80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021 30.3036 -10.5883 -19.7153 -0.8798 -10.6418 -4.6021 29.4486 5.0686 -25.8543 19.5631 -15.1166 -19.7509 8.1069 5.8971 -9.8990 -13.8832 -3591.6426 -1800.5724 -740.3032 -62.9283 -120.5923 12.0891 -6.0734 -48.0076 -7.1340 -915.6601 -863.7526 -431.7811 -28.5616 -43.4493 8.2284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2022-12-15T00:00:00.000 0 Wavefunction tolclofosmethyl CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2235.5629182 RMSD=2.334e-10 Dipole=0.2152787,-1.2137765,0.5081782 Quadrupole=20.693329,-14.1451366,-6.5481924,11.2789635,2.0278502,-0.1692385 PG=C01 [X(C9H11Cl2O3P1S1)] 0 1.0739444209 -1.258861566 -2.3870392636 0 0.3682621363 0.5905435795 2.676632896 0 -1.3239243776 1.957283835 -1.0109336232 0 -1.7159005062 0.1829362035 -0.3483736015 0 -0.4371883404 -0.7291928269 0.1216705166 0 -2.6697000748 0.1992577272 0.9367596398 0 -2.3585975669 -0.8944944988 -1.3492504837 0 0.868388053 -0.2924700632 0.1490302399 0 3.5765069632 0.4863270594 0.2432526332 0 1.7146050015 -0.4993099697 -0.9428658847 0 1.4028007407 0.3146912232 1.2870969774 0 3.0491490818 -0.1173538789 -0.9016443916 0 2.7370746213 0.6976754676 1.3397363679 0 5.0312527495 0.8732339308 0.3033279999 0 -3.0278095229 -1.0257788355 1.641456386 0 -3.6672107734 -0.6519019743 -1.9357578941 0 3.6774842097 -0.2892113744 -1.7669966091 0 3.1194456874 1.1668568475 2.2379256568 0 5.1954864254 1.6898016862 1.0096376733 0 5.6395055511 0.0228085116 0.6303874694 0 5.3984528928 1.1835519169 -0.6775707051 0 -3.7432549246 -0.7244818926 2.4039011209 0 -2.1409331156 -1.4586078209 2.1058366761 0 -3.4854815313 -1.7398456262 0.9546312566 0 -4.4114961639 -0.4823982384 -1.1549281445 0 -3.9093320908 -1.5539572222 -2.4941022045 0 -3.6221935587 0.2051987101 -2.6103878089 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/octanol/ #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 tolclofosmethyl CONF6 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 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 726 466 77 77 1735.1598346122 27 27 27 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 -0.0329016381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.436825 0.000000 4.241112 4.281311 0.000000 3.744085 3.696017 1.934151 0.000000 2.976188 2.986350 3.047335 1.639520 0.000000 5.214271 3.522709 2.948776 1.600490 2.551568 0.000000 3.604457 5.084175 3.052482 1.604890 2.425437 2.553218 0.000000 2.721730 2.723713 3.348603 2.674317 1.376955 3.657920 3.608423 0.000000 4.028267 4.028031 5.267915 5.334008 4.195476 6.291142 6.298270 2.819452 0.000000 1.752998 4.012629 3.907959 3.547851 2.411700 4.821112 4.112456 1.396819 2.417651 0.000000 4.010423 1.754188 3.926078 3.523978 2.415258 4.089172 4.749797 1.396223 2.417451 2.394275 0.000000 2.722292 4.526847 4.841471 4.806452 3.684572 6.015414 5.481608 2.426994 1.397614 1.388740 2.772673 0.000000 4.525803 2.722139 4.858392 4.789954 3.687219 5.444633 5.977586 2.426965 1.396994 2.772813 1.389149 2.405296 0.000000 5.238721 5.239845 6.579569 6.813612 5.701282 7.756298 7.775974 4.325750 1.506516 3.799609 3.800715 2.522292 2.523533 0.000000 5.753911 3.900947 4.340168 2.672362 3.018117 1.457928 3.067476 4.236205 6.917979 5.426452 4.642493 6.649964 6.024551 8.387212 0.000000 4.801105 6.253228 3.626864 2.650350 3.830409 3.157666 1.454411 5.004717 7.649516 5.474766 6.084909 6.816496 7.318818 9.110588 3.653092 0.000000 2.846593 5.609881 5.534660 5.596786 4.548756 6.916332 6.080721 3.400322 2.157025 2.139212 3.855693 1.083132 3.392655 2.733169 7.557847 7.355581 0.000000 5.608786 2.844927 5.560881 5.571141 4.552273 6.011946 6.864835 3.400056 2.156559 3.855791 2.139423 3.392792 1.083089 2.735670 6.553791 8.172284 4.297784 0.000000 6.100749 5.223920 6.830591 7.202924 6.194114 8.005510 8.325090 4.836717 2.157960 4.552034 4.043807 3.394934 2.671529 1.092076 8.683097 9.628413 3.732361 2.468220 0.000000 5.620666 5.682909 7.411173 7.421968 6.144144 8.316724 8.290360 4.805691 2.149578 4.260584 4.297224 3.012758 3.063124 1.095519 8.788865 9.677567 3.113573 3.200582 1.766310 0.000000 5.252527 6.074962 6.774965 7.191914 6.192906 8.286736 8.058614 4.835638 2.157203 4.058712 4.536527 2.694771 3.374691 1.092381 9.014484 9.334784 2.513486 3.700577 1.773177 1.765272 0.000000 6.814989 4.325303 4.970526 3.536748 4.017297 2.039196 4.004039 5.151536 7.727443 6.406230 5.367404 7.578390 6.719349 9.162810 1.088101 4.340932 8.523686 7.120489 9.363431 9.578099 9.833966 0.000000 5.528225 3.289512 4.695751 2.983030 2.715089 2.096391 3.507596 3.774253 6.319898 5.007995 4.046353 6.146614 5.388082 7.754146 1.090660 4.394859 7.086629 5.880655 8.058361 8.056474 8.459947 1.787517 0.000000 5.673312 4.821550 4.712169 2.919988 3.317730 2.103792 2.700436 4.658333 7.438655 5.672770 5.312905 6.984242 6.694029 8.932365 1.091368 3.093703 7.798697 7.329449 9.334062 9.299326 9.493926 1.788238 1.792255 0.000000 5.675478 6.219176 3.937751 2.891269 4.181595 2.806005 2.102850 5.441834 8.167101 6.129794 6.356484 7.473864 7.662766 9.650376 3.166957 1.091965 8.114404 8.422980 10.084538 10.220823 9.961845 3.629107 4.091580 2.624675 0.000000 4.993154 7.045083 4.605750 3.525917 4.424736 4.047377 2.037242 5.603937 8.227616 5.928514 6.782925 7.281498 7.996430 9.677341 4.261326 1.088152 7.725804 8.899361 10.280850 10.170001 9.870593 4.970518 4.929073 3.479650 1.787119 0.000000 4.924131 6.635120 3.303044 2.958235 4.299010 3.672810 2.096775 5.294090 7.748780 5.635457 6.360263 6.894248 7.502420 9.155225 4.466181 1.091684 7.364852 8.359463 9.646767 9.814019 9.277123 5.101182 5.215856 4.063404 1.792805 1.786225 0.000000 C9H11Cl2O3PS 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6362,-2.6857,-.7323;-.6971,2.7251,-.2044;1.2819,-.2464,2.1586;1.7539,.005,.2998;.5176,.0574,-.7757;2.5459,1.3717,.0421;2.6044,-1.1338,-.4455;-.8166,.014,-.4379;-3.5768,-.0713,.1306;-1.5074,-1.1997,-.4072;-1.5331,1.1832,-.1751;-2.8668,-1.2472,-.1275;-2.8937,1.1469,.1027;-5.0578,-.1159,.4032;2.9295,1.7944,-1.2994;3.9449,-1.459,.0156;-3.3717,-2.2053,-.1084;-3.4193,2.0725,.3027;-5.377,.7409,1.0004;-5.62,-.0944,-.5368;-5.3349,-1.0304,.9325;3.5207,2.6975,-1.1622;2.0377,2.0128,-1.8881;3.5273,1.0214,-1.7855;4.5745,-.5669,.0227;4.3316,-2.1844,-.6974;3.901,-1.9011,1.0128; 0.5300814 0.2762182 0.2163610 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= 450 RedAO= T EigKep= 1.07D-06 NBF= 450 NBsUse= 449 1.00D-06 EigRej= 6.97D-07 NBFU= 449 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.56291820458 -2235.56291820462 -0.000000000039 -2235.56291820 2 2.229965849371e+03 -8.761910478562e+03 2.561255877032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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 4.9431 250.82 0.0066 0.000 75 79 0.42379 76 79 0.11985 77 78 0.54023 -2235.38126308 2 Singlet-A 5.3546 231.55 0.0044 0.000 75 78 -0.13779 76 78 0.67998 77 78 -0.10574 3 Singlet-A 5.4206 228.73 0.0048 0.000 74 78 0.14437 75 79 -0.15273 76 79 0.63317 77 79 -0.17465 4 Singlet-A 5.4303 228.32 0.0001 0.000 74 78 0.67996 76 79 -0.15081 5 Singlet-A 5.4656 226.84 0.0066 0.000 74 79 -0.18885 75 78 -0.33377 76 79 0.13236 77 79 0.34502 77 80 0.43075 6 Singlet-A 5.5043 225.25 0.0019 0.000 74 79 0.29141 75 78 0.29580 77 79 -0.18539 77 80 0.51261 7 Singlet-A 5.5184 224.68 0.0054 0.000 74 79 0.60124 75 78 -0.25047 77 79 0.20231 77 80 -0.10910 8 Singlet-A 5.5696 222.61 0.0007 0.000 75 80 0.65122 75 81 0.12145 76 80 0.19932 9 Singlet-A 5.8159 213.18 0.0007 0.000 75 80 -0.18908 76 80 0.64719 76 81 -0.10950 10 Singlet-A 5.9200 209.43 0.1570 0.000 74 80 0.65846 75 78 -0.12622 77 79 -0.13718 PT17693.500S 2022-12-15T21:11:48.000 -101.56707 -101.56603 -88.81970 -77.21673 -19.18704 -19.16834 -19.16824 -10.27038 -10.25436 -10.25408 -10.22851 -10.22740 -10.20427 -10.19324 -10.19313 -10.16787 -9.48175 -9.48069 -7.90772 -7.24644 -7.24540 -7.23657 -7.23610 -7.23554 -7.23500 -6.69689 -5.87229 -5.86438 -5.86402 -4.85967 -4.85870 -4.85688 -1.12037 -1.07145 -1.04874 -0.91518 -0.88707 -0.84342 -0.79192 -0.76558 -0.74596 -0.71895 -0.70282 -0.70072 -0.63103 -0.62800 -0.58663 -0.55234 -0.53610 -0.51833 -0.50187 -0.48740 -0.47750 -0.46986 -0.46315 -0.45310 -0.45077 -0.44780 -0.43064 -0.41130 -0.40847 -0.38952 -0.38529 -0.38356 -0.37679 -0.37598 -0.36340 -0.34825 -0.33524 -0.33071 -0.32864 -0.32438 -0.32159 -0.26289 -0.26023 -0.25872 -0.25640 -0.03813 -0.03222 -0.01865 0.00027 0.01103 0.01405 0.01600 0.02050 0.02683 0.02852 0.03405 0.03751 0.04398 0.04746 0.05125 0.05420 0.05910 0.06484 0.06711 0.07196 0.07443 0.08007 0.08595 0.08728 0.09123 0.09865 0.09903 0.10259 0.10487 0.11024 0.11147 0.11350 0.11744 0.12783 0.13005 0.13106 0.13524 0.14077 0.14548 0.14633 0.15326 0.16282 0.16396 0.16823 0.17159 0.17530 0.17905 0.18195 0.18302 0.18524 0.18883 0.19716 0.19869 0.20246 0.20784 0.20825 0.21742 0.21857 0.22803 0.23021 0.23345 0.23560 0.23734 0.24583 0.24856 0.24965 0.25694 0.25910 0.26164 0.26607 0.26945 0.27714 0.27844 0.28815 0.29204 0.29655 0.30494 0.31104 0.31573 0.31675 0.31800 0.32297 0.32532 0.33633 0.34216 0.34930 0.35198 0.35854 0.36500 0.37371 0.37957 0.39162 0.39422 0.39660 0.40772 0.42331 0.42599 0.44599 0.45427 0.45553 0.45978 0.47177 0.47758 0.48508 0.48648 0.49996 0.50971 0.51228 0.52827 0.54089 0.54979 0.55414 0.55964 0.57663 0.58003 0.58425 0.58662 0.59412 0.61361 0.61580 0.62613 0.63335 0.63775 0.64416 0.64581 0.65617 0.66044 0.66440 0.66595 0.67234 0.67452 0.69184 0.70117 0.70635 0.70684 0.72566 0.73804 0.73985 0.76659 0.77718 0.80748 0.81473 0.83893 0.84024 0.84428 0.84834 0.85450 0.85893 0.86075 0.87056 0.87752 0.89076 0.89404 0.90596 0.91710 0.92405 0.92828 0.93628 0.94380 0.95301 0.95677 0.96571 0.97235 0.97996 0.98917 0.99802 1.00625 1.01513 1.02129 1.04008 1.05429 1.06385 1.08045 1.09772 1.10091 1.10519 1.13339 1.15110 1.17648 1.19576 1.21742 1.23171 1.23354 1.24860 1.26587 1.28383 1.28853 1.30327 1.31009 1.31962 1.34347 1.34757 1.35022 1.36479 1.37823 1.42664 1.44829 1.45518 1.46927 1.47331 1.48047 1.50040 1.51459 1.54404 1.56119 1.56685 1.56905 1.58316 1.59021 1.59160 1.59550 1.60170 1.60994 1.62746 1.63150 1.66312 1.67220 1.67821 1.68172 1.69101 1.70287 1.71362 1.73257 1.74721 1.77261 1.77525 1.79656 1.80214 1.80914 1.82556 1.85135 1.86784 1.88795 1.90271 1.90575 1.91730 1.94641 1.96769 1.97210 1.98617 2.00527 2.02449 2.03337 2.04090 2.07138 2.09416 2.12614 2.14624 2.16184 2.17707 2.19077 2.21012 2.22288 2.25740 2.28768 2.28934 2.29833 2.32324 2.35455 2.37007 2.43313 2.43991 2.44610 2.46093 2.47515 2.48659 2.48894 2.51294 2.52671 2.53687 2.55172 2.55599 2.56434 2.56737 2.57240 2.57609 2.61018 2.62766 2.63217 2.65831 2.66845 2.70501 2.72427 2.74983 2.76337 2.77219 2.80071 2.80190 2.80943 2.83282 2.85199 2.88191 2.89811 2.90592 2.92411 2.94117 2.96536 2.98580 3.01072 3.02346 3.04253 3.05527 3.09084 3.10005 3.10407 3.16084 3.16452 3.16774 3.22012 3.24638 3.32232 3.35729 3.39541 3.43194 3.43440 3.59894 3.67885 3.71983 3.76291 3.79973 3.80846 3.80958 3.82376 3.83178 3.97236 3.98253 4.01186 4.09874 4.15303 4.32137 4.82583 4.99377 5.03331 5.05152 5.08979 5.13074 5.21686 5.44600 5.47056 5.64346 7.21810 7.98324 9.80662 9.81819 13.93277 13.98278 14.02453 17.35949 17.38659 17.48761 23.46011 23.86783 23.89836 23.90338 23.91362 23.95621 24.00871 24.05545 24.13720 25.89592 25.90299 26.25846 26.31578 26.65841 26.72388 49.88101 49.89902 49.92833 163.32923 189.18220 215.80483 215.81817 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 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H 0.336256 0.334156 -0.211075 0.189170 -0.135671 -0.121015 -0.213154 -3.248325 0.137516 0.869287 1.115670 0.049359 0.121857 -0.572666 -0.344119 -0.337878 0.177396 0.177233 0.163016 0.191220 0.164604 0.189823 0.198876 0.183604 0.192348 0.191235 0.201278 -0.00000 -0.4108 0.4042 -3.3397 3.3891 -80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021 30.3036 -10.5883 -19.7153 -0.8798 -10.6418 -4.6021 29.4486 5.0686 -25.8543 19.5631 -15.1166 -19.7509 8.1069 5.8971 -9.8990 -13.8832 -3591.6426 -1800.5724 -740.3032 -62.9283 -120.5923 12.0891 -6.0734 -48.0076 -7.1340 -915.6601 -863.7526 -431.7811 -28.5616 -43.4493 8.2284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum tolclofosmethyl CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2235.5629182 RMSD=1.839e-10 PG=C01 [X(C9H11Cl2O3P1S1)] 0 1.0739444209 -1.258861566 -2.3870392636 0 0.3682621363 0.5905435795 2.676632896 0 -1.3239243776 1.957283835 -1.0109336232 0 -1.7159005062 0.1829362035 -0.3483736015 0 -0.4371883404 -0.7291928269 0.1216705166 0 -2.6697000748 0.1992577272 0.9367596398 0 -2.3585975669 -0.8944944988 -1.3492504837 0 0.868388053 -0.2924700632 0.1490302399 0 3.5765069632 0.4863270594 0.2432526332 0 1.7146050015 -0.4993099697 -0.9428658847 0 1.4028007407 0.3146912232 1.2870969774 0 3.0491490818 -0.1173538789 -0.9016443916 0 2.7370746213 0.6976754676 1.3397363679 0 5.0312527495 0.8732339308 0.3033279999 0 -3.0278095229 -1.0257788355 1.641456386 0 -3.6672107734 -0.6519019743 -1.9357578941 0 3.6774842097 -0.2892113744 -1.7669966091 0 3.1194456874 1.1668568475 2.2379256568 0 5.1954864254 1.6898016862 1.0096376733 0 5.6395055511 0.0228085116 0.6303874694 0 5.3984528928 1.1835519169 -0.6775707051 0 -3.7432549246 -0.7244818926 2.4039011209 0 -2.1409331156 -1.4586078209 2.1058366761 0 -3.4854815313 -1.7398456262 0.9546312566 0 -4.4114961639 -0.4823982384 -1.1549281445 0 -3.9093320908 -1.5539572222 -2.4941022045 0 -3.6221935587 0.2051987101 -2.6103878089 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H11Cl2O3PS)] 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0739,-1.2589,-2.387;.3683,.5905,2.6766;-1.3239,1.9573,-1.0109;-1.7159,.1829,-.3484;-.4372,-.7292,.1217;-2.6697,.1993,.9368;-2.3586,-.8945,-1.3493;.8684,-.2925,.149;3.5765,.4863,.2433;1.7146,-.4993,-.9429;1.4028,.3147,1.2871;3.0491,-.1174,-.9016;2.7371,.6977,1.3397;5.0313,.8732,.3033;-3.0278,-1.0258,1.6415;-3.6672,-.6519,-1.9358;3.6775,-.2892,-1.767;3.1194,1.1669,2.2379;5.1955,1.6898,1.0096;5.6395,.0228,.6304;5.3985,1.1836,-.6776;-3.7433,-.7245,2.4039;-2.1409,-1.4586,2.1058;-3.4855,-1.7398,.9546;-4.4115,-.4824,-1.1549;-3.9093,-1.554,-2.4941;-3.6222,.2052,-2.6104; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/tolclofosmethyl/gaussian/octanol/ #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 tolclofosmethyl CONF6 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 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 851 A 755 A 755 1111 851 77 77 1735.1598346122 27 27 27 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 -0.0329016381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.436825 0.000000 4.241112 4.281311 0.000000 3.744085 3.696017 1.934151 0.000000 2.976188 2.986350 3.047335 1.639520 0.000000 5.214271 3.522709 2.948776 1.600490 2.551568 0.000000 3.604457 5.084175 3.052482 1.604890 2.425437 2.553218 0.000000 2.721730 2.723713 3.348603 2.674317 1.376955 3.657920 3.608423 0.000000 4.028267 4.028031 5.267915 5.334008 4.195476 6.291142 6.298270 2.819452 0.000000 1.752998 4.012629 3.907959 3.547851 2.411700 4.821112 4.112456 1.396819 2.417651 0.000000 4.010423 1.754188 3.926078 3.523978 2.415258 4.089172 4.749797 1.396223 2.417451 2.394275 0.000000 2.722292 4.526847 4.841471 4.806452 3.684572 6.015414 5.481608 2.426994 1.397614 1.388740 2.772673 0.000000 4.525803 2.722139 4.858392 4.789954 3.687219 5.444633 5.977586 2.426965 1.396994 2.772813 1.389149 2.405296 0.000000 5.238721 5.239845 6.579569 6.813612 5.701282 7.756298 7.775974 4.325750 1.506516 3.799609 3.800715 2.522292 2.523533 0.000000 5.753911 3.900947 4.340168 2.672362 3.018117 1.457928 3.067476 4.236205 6.917979 5.426452 4.642493 6.649964 6.024551 8.387212 0.000000 4.801105 6.253228 3.626864 2.650350 3.830409 3.157666 1.454411 5.004717 7.649516 5.474766 6.084909 6.816496 7.318818 9.110588 3.653092 0.000000 2.846593 5.609881 5.534660 5.596786 4.548756 6.916332 6.080721 3.400322 2.157025 2.139212 3.855693 1.083132 3.392655 2.733169 7.557847 7.355581 0.000000 5.608786 2.844927 5.560881 5.571141 4.552273 6.011946 6.864835 3.400056 2.156559 3.855791 2.139423 3.392792 1.083089 2.735670 6.553791 8.172284 4.297784 0.000000 6.100749 5.223920 6.830591 7.202924 6.194114 8.005510 8.325090 4.836717 2.157960 4.552034 4.043807 3.394934 2.671529 1.092076 8.683097 9.628413 3.732361 2.468220 0.000000 5.620666 5.682909 7.411173 7.421968 6.144144 8.316724 8.290360 4.805691 2.149578 4.260584 4.297224 3.012758 3.063124 1.095519 8.788865 9.677567 3.113573 3.200582 1.766310 0.000000 5.252527 6.074962 6.774965 7.191914 6.192906 8.286736 8.058614 4.835638 2.157203 4.058712 4.536527 2.694771 3.374691 1.092381 9.014484 9.334784 2.513486 3.700577 1.773177 1.765272 0.000000 6.814989 4.325303 4.970526 3.536748 4.017297 2.039196 4.004039 5.151536 7.727443 6.406230 5.367404 7.578390 6.719349 9.162810 1.088101 4.340932 8.523686 7.120489 9.363431 9.578099 9.833966 0.000000 5.528225 3.289512 4.695751 2.983030 2.715089 2.096391 3.507596 3.774253 6.319898 5.007995 4.046353 6.146614 5.388082 7.754146 1.090660 4.394859 7.086629 5.880655 8.058361 8.056474 8.459947 1.787517 0.000000 5.673312 4.821550 4.712169 2.919988 3.317730 2.103792 2.700436 4.658333 7.438655 5.672770 5.312905 6.984242 6.694029 8.932365 1.091368 3.093703 7.798697 7.329449 9.334062 9.299326 9.493926 1.788238 1.792255 0.000000 5.675478 6.219176 3.937751 2.891269 4.181595 2.806005 2.102850 5.441834 8.167101 6.129794 6.356484 7.473864 7.662766 9.650376 3.166957 1.091965 8.114404 8.422980 10.084538 10.220823 9.961845 3.629107 4.091580 2.624675 0.000000 4.993154 7.045083 4.605750 3.525917 4.424736 4.047377 2.037242 5.603937 8.227616 5.928514 6.782925 7.281498 7.996430 9.677341 4.261326 1.088152 7.725804 8.899361 10.280850 10.170001 9.870593 4.970518 4.929073 3.479650 1.787119 0.000000 4.924131 6.635120 3.303044 2.958235 4.299010 3.672810 2.096775 5.294090 7.748780 5.635457 6.360263 6.894248 7.502420 9.155225 4.466181 1.091684 7.364852 8.359463 9.646767 9.814019 9.277123 5.101182 5.215856 4.063404 1.792805 1.786225 0.000000 C9H11Cl2O3PS 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 0 290.0392609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;5;6;7;4;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0S0P0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6362,-2.6857,-.7323;-.6971,2.7251,-.2044;1.2819,-.2464,2.1586;1.7539,.005,.2998;.5176,.0574,-.7757;2.5459,1.3717,.0421;2.6044,-1.1338,-.4455;-.8166,.014,-.4379;-3.5768,-.0713,.1306;-1.5074,-1.1997,-.4072;-1.5331,1.1832,-.1751;-2.8668,-1.2472,-.1275;-2.8937,1.1469,.1027;-5.0578,-.1159,.4032;2.9295,1.7944,-1.2994;3.9449,-1.459,.0156;-3.3717,-2.2053,-.1084;-3.4193,2.0725,.3027;-5.377,.7409,1.0004;-5.62,-.0944,-.5368;-5.3349,-1.0304,.9325;3.5207,2.6975,-1.1622;2.0377,2.0128,-1.8881;3.5273,1.0214,-1.7855;4.5745,-.5669,.0227;4.3316,-2.1844,-.6974;3.901,-1.9011,1.0128; 0.5300814 0.2762182 0.2163610 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= 755 RedAO= T EigKep= 1.15D-06 NBF= 755 NBsUse= 752 1.00D-06 EigRej= 9.29D-07 NBFU= 752 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= 843 843 843 843 843 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2235.56613269453 -2235.65173322761 -0.085600533074 -2235.64881367451 0.002919553092 -2235.65425673365 -0.005443059136 -2235.65432144958 -0.000064715931 -2235.65433868999 -0.000017240411 -2235.65434003295 -0.000001342956 -2235.65434006992 -0.000000036977 -2235.65434007817 -0.000000008245 -2235.65434007868 -0.000000000507 -2235.65434007875 -0.000000000077 -2235.65434007896 -0.000000000210 -2235.65434008 12 2.229641684335e+03 -8.762288440735e+03 2.561866582368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245256262 LenY= 4244531210 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. PT15330.600S 2022-12-15T21:22:38.000 -101.56435 -101.56352 -88.81581 -77.20058 -19.18440 -19.16575 -19.16574 -10.26699 -10.25122 -10.25098 -10.22541 -10.22460 -10.20215 -10.19100 -10.19090 -10.16621 -9.47911 -9.47826 -7.90332 -7.24306 -7.24223 -7.23434 -7.23384 -7.23351 -7.23298 -6.67675 -5.86687 -5.86062 -5.86031 -4.84000 -4.83903 -4.83694 -1.11177 -1.06440 -1.04218 -0.91110 -0.88305 -0.84044 -0.78644 -0.75917 -0.74333 -0.71431 -0.69896 -0.69643 -0.62671 -0.62480 -0.58352 -0.54749 -0.53163 -0.51491 -0.49887 -0.48458 -0.47565 -0.46744 -0.46119 -0.45096 -0.44839 -0.44534 -0.42941 -0.40952 -0.40593 -0.38730 -0.38318 -0.38136 -0.37501 -0.37443 -0.36077 -0.34653 -0.33339 -0.32907 -0.32711 -0.32334 -0.32017 -0.26129 -0.25899 -0.25727 -0.25472 -0.03872 -0.03131 -0.01849 -0.00034 0.01077 0.01294 0.01571 0.02030 0.02605 0.02732 0.03319 0.03738 0.04269 0.04551 0.04914 0.05308 0.05796 0.06185 0.06580 0.07039 0.07279 0.07812 0.08417 0.08550 0.08859 0.09641 0.09721 0.10086 0.10337 0.10658 0.10739 0.11058 0.11624 0.12427 0.12777 0.12824 0.13183 0.13792 0.14203 0.14282 0.14984 0.15607 0.15942 0.16360 0.16658 0.16832 0.17274 0.17531 0.17750 0.17965 0.18454 0.18940 0.19218 0.19635 0.20003 0.20115 0.20734 0.21147 0.21841 0.22091 0.22447 0.22698 0.22880 0.23273 0.23552 0.24115 0.24606 0.24687 0.24976 0.25173 0.25668 0.26247 0.26477 0.26640 0.26968 0.27567 0.27684 0.28305 0.28601 0.29325 0.29403 0.30149 0.30207 0.30827 0.31151 0.31634 0.32228 0.32258 0.32644 0.33042 0.33579 0.34051 0.34692 0.35022 0.35520 0.35686 0.35930 0.36438 0.37604 0.38148 0.38292 0.38417 0.39388 0.39538 0.40300 0.40465 0.40906 0.41482 0.41558 0.42755 0.43476 0.43625 0.43850 0.44775 0.45798 0.45841 0.46201 0.46669 0.47198 0.47581 0.48037 0.48412 0.48437 0.49463 0.50055 0.50869 0.51179 0.52043 0.52119 0.52847 0.53187 0.53464 0.54065 0.54543 0.54957 0.55380 0.55971 0.56231 0.56780 0.57249 0.58481 0.59102 0.59191 0.59584 0.59950 0.61596 0.61925 0.62337 0.63097 0.63596 0.63650 0.64375 0.64574 0.64847 0.65342 0.66235 0.67035 0.67647 0.67933 0.68818 0.68987 0.69936 0.70541 0.71371 0.71522 0.72398 0.72793 0.74092 0.74651 0.75223 0.76805 0.77471 0.78448 0.79253 0.79785 0.81002 0.81283 0.82337 0.82621 0.82813 0.83224 0.83983 0.85975 0.87376 0.88165 0.88755 0.89284 0.89602 0.90252 0.91090 0.91518 0.91818 0.92801 0.93714 0.94649 0.95295 0.95780 0.96835 0.97270 0.98473 0.99443 0.99561 1.00042 1.00805 1.01721 1.02629 1.03170 1.03834 1.04603 1.05762 1.06240 1.07474 1.07817 1.08481 1.08602 1.08911 1.09536 1.10021 1.11331 1.11931 1.12287 1.13433 1.13619 1.13764 1.14459 1.14945 1.15608 1.16353 1.16769 1.17348 1.17594 1.18233 1.18782 1.19479 1.19822 1.20197 1.20762 1.21216 1.22614 1.22717 1.23339 1.23861 1.24770 1.25031 1.25820 1.26086 1.26893 1.27140 1.28159 1.28407 1.29325 1.29901 1.30181 1.30581 1.31780 1.32410 1.32878 1.33396 1.33645 1.34800 1.35017 1.35849 1.36675 1.37082 1.37570 1.38068 1.38520 1.39266 1.40769 1.41027 1.41717 1.43016 1.44006 1.45222 1.45510 1.46651 1.47163 1.47983 1.48807 1.49460 1.50658 1.51125 1.52495 1.53416 1.54415 1.54530 1.55517 1.56294 1.59605 1.60290 1.61876 1.63128 1.64038 1.64973 1.66800 1.66868 1.68293 1.68945 1.70718 1.71355 1.71617 1.73079 1.75402 1.75858 1.76748 1.78925 1.79089 1.80689 1.82970 1.84816 1.85418 1.86553 1.86848 1.87825 1.88132 1.89263 1.89966 1.91169 1.92448 1.94652 1.96147 1.97118 1.97836 1.98882 2.00161 2.01277 2.01924 2.02726 2.04833 2.04991 2.06884 2.07760 2.08385 2.08682 2.09537 2.10283 2.11718 2.11891 2.12515 2.13845 2.14018 2.14871 2.15580 2.17076 2.18881 2.19450 2.20693 2.20946 2.22323 2.22978 2.23439 2.24551 2.25242 2.26018 2.28326 2.28495 2.28985 2.31078 2.32353 2.32927 2.33593 2.35185 2.36351 2.39779 2.41903 2.42487 2.44256 2.44940 2.45899 2.47191 2.48418 2.49984 2.51658 2.52540 2.52908 2.56726 2.61447 2.64818 2.66572 2.67994 2.71783 2.71913 2.72594 2.74932 2.75319 2.77008 2.78463 2.80630 2.81658 2.81841 2.82574 2.84515 2.85576 2.86429 2.87677 2.88354 2.89644 2.90718 2.91756 2.91770 2.93218 2.94258 2.94526 2.95288 2.96537 2.98045 2.98690 2.98871 3.00850 3.02016 3.03866 3.05140 3.06398 3.07438 3.08463 3.10072 3.14939 3.15346 3.15743 3.19723 3.20255 3.20694 3.21789 3.23037 3.26159 3.27506 3.28978 3.29577 3.31177 3.32635 3.33524 3.34751 3.36012 3.36815 3.36919 3.38032 3.41496 3.42841 3.44445 3.46902 3.48238 3.49085 3.50421 3.51271 3.51771 3.52756 3.54602 3.57218 3.57288 3.57900 3.59517 3.60891 3.62545 3.63412 3.64679 3.64902 3.67241 3.68028 3.70796 3.71520 3.72352 3.73127 3.75151 3.76437 3.78123 3.79184 3.80256 3.83732 3.85467 3.85896 3.88914 3.92820 3.93346 4.02831 4.04119 4.06806 4.08171 4.11750 4.14345 4.14810 4.17170 4.18783 4.19403 4.22028 4.25576 4.25770 4.27069 4.28293 4.28805 4.29618 4.30031 4.32272 4.32623 4.33634 4.34206 4.35029 4.36276 4.38494 4.39662 4.40480 4.42227 4.43767 4.44800 4.45496 4.47232 4.48023 4.48717 4.50114 4.50948 4.54404 4.55000 4.56697 4.58375 4.63167 4.70414 4.72042 4.72372 4.73251 4.74491 4.74771 4.76202 4.81806 4.85924 4.88708 4.91928 4.99097 5.00888 5.02470 5.03788 5.07948 5.10011 5.11827 5.14761 5.17114 5.18600 5.19441 5.19689 5.22900 5.24072 5.24671 5.25499 5.25887 5.27122 5.28361 5.29538 5.31140 5.36132 5.38094 5.39172 5.44287 5.45290 5.47294 5.48380 5.51500 5.57122 5.60743 5.61426 5.63227 5.63401 5.67374 5.69248 5.75086 5.75731 5.77555 5.79605 5.80066 5.81201 5.82115 5.85061 5.86133 5.88045 5.89890 5.93619 5.96590 6.02448 6.04840 6.23103 6.32673 6.36713 6.37550 6.41122 6.54285 6.69472 7.10969 7.12432 7.14385 7.19195 7.19353 7.25429 7.26291 7.28335 7.28857 7.29928 7.32123 7.32590 7.32780 7.34324 7.34520 7.38718 7.42081 7.42767 7.52921 7.55197 7.61224 7.61325 7.65476 7.76890 7.84566 7.85385 7.90946 7.91739 7.92337 7.92557 7.93115 7.94558 7.94921 8.08114 8.10372 8.11176 8.11608 8.12865 8.20211 8.23041 8.24365 8.27937 8.31684 8.42258 8.48113 8.65555 9.35778 10.05628 10.12339 14.22023 14.27493 14.30864 14.38010 14.40054 14.41028 14.41659 14.44691 14.45505 14.47508 14.48979 14.64576 14.67293 14.76303 14.78538 14.88519 14.89310 15.03152 17.49165 17.53901 17.81979 23.93649 24.25891 24.26154 24.42805 24.89024 24.96753 25.31973 25.38815 25.75427 26.08756 26.21845 26.91203 27.30061 28.36612 28.41664 50.12652 50.14072 50.23348 164.33296 189.39463 216.07620 216.14237 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 Cl Cl S P O O O C C C C C C C C C H H H H H H H H H H H -0.385679 -0.417470 -0.893696 1.472721 -0.718796 -0.525570 -0.532128 -0.085749 0.645210 0.593990 0.716864 -0.419360 -0.473115 -0.514024 -0.187300 -0.160120 0.156913 0.158073 0.151272 0.184158 0.155565 0.172211 0.192476 0.181008 0.180592 0.168813 0.183141 -0.00000 -0.3477 0.4398 -3.4418 3.4871 -81.5742 -121.2011 -129.8412 -0.6520 -10.5630 -4.2146 29.2979 -10.3289 -18.9690 -0.6520 -10.5630 -4.2146 31.0904 5.2541 -26.3483 20.8491 -13.7072 -19.5390 8.1593 5.7226 -9.5372 -12.6227 -3619.8914 -1801.1045 -739.7692 -56.9144 -116.7133 12.8896 -4.9581 -47.3161 -5.7501 -915.9724 -861.8615 -430.8007 -25.4261 -42.1047 7.7350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2022-12-15T00:00:00.000 0 Single Point tolclofosmethylCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2235.6543401 RMSD=5.074e-09 Dipole=0.1911811,-1.2513259,0.5290182 Quadrupole=20.0243664,-13.5039097,-6.5204567,11.0370719,1.7758785,-0.0451557 PG=C01 [X(C9H11Cl2O3P1S1)] 0 1.0739444209 -1.258861566 -2.3870392636 0 0.3682621363 0.5905435795 2.676632896 0 -1.3239243776 1.957283835 -1.0109336232 0 -1.7159005062 0.1829362035 -0.3483736015 0 -0.4371883404 -0.7291928269 0.1216705166 0 -2.6697000748 0.1992577272 0.9367596398 0 -2.3585975669 -0.8944944988 -1.3492504837 0 0.868388053 -0.2924700632 0.1490302399 0 3.5765069632 0.4863270594 0.2432526332 0 1.7146050015 -0.4993099697 -0.9428658847 0 1.4028007407 0.3146912232 1.2870969774 0 3.0491490818 -0.1173538789 -0.9016443916 0 2.7370746213 0.6976754676 1.3397363679 0 5.0312527495 0.8732339308 0.3033279999 0 -3.0278095229 -1.0257788355 1.641456386 0 -3.6672107734 -0.6519019743 -1.9357578941 0 3.6774842097 -0.2892113744 -1.7669966091 0 3.1194456874 1.1668568475 2.2379256568 0 5.1954864254 1.6898016862 1.0096376733 0 5.6395055511 0.0228085116 0.6303874694 0 5.3984528928 1.1835519169 -0.6775707051 0 -3.7432549246 -0.7244818926 2.4039011209 0 -2.1409331156 -1.4586078209 2.1058366761 0 -3.4854815313 -1.7398456262 0.9546312566 0 -4.4114961639 -0.4823982384 -1.1549281445 0 -3.9093320908 -1.5539572222 -2.4941022045 0 -3.6221935587 0.2051987101 -2.6103878089