Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization fenitrothion CONF11 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 72 72 462 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H12NO5PS)] C1[X(C9H12NO5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 265.1387609999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1288,-.8141,1.6169;-2.3636,.0528,-.0743;-1.1178,-.0543,-1.1059;-3.5421,-.4535,-1.0122;-2.601,1.6258,-.0702;4.752,-.3502,1.0525;4.7702,1.4757,-.0475;4.2144,.4807,.3586;2.274,-.9957,-.1194;.1858,.0817,-.7059;2.8215,.2871,-.0037;.9321,-1.0616,-.4835;.7445,1.3433,-.5778;2.078,1.4374,-.2379;3.0136,-2.2836,.0863;-3.8259,-1.8475,-1.1739;-3.4926,2.2357,.8717;.466,-2.0305,-.6092;.1605,2.2357,-.7568;2.5303,2.4141,-.1412;2.4143,-3.1103,-.2912;3.9709,-2.3061,-.4331;3.206,-2.4723,1.142;-4.0045,-2.3275,-.2114;-3.0106,-2.3561,-1.6892;-4.7269,-1.9121,-1.7786;-3.416,3.3092,.7191;-3.2065,1.9965,1.8959;-4.5217,1.921,.6973; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489465/Gau-1717563.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489465/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenitrothion CONF11 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 1.9149 1.621 1.5889 1.5908 1.3703 1.4317 1.4332 1.2087 1.2099 1.4522 1.3996 1.392 1.4993 1.3833 1.3857 1.3896 1.0826 1.3794 1.0813 1.0807 1.0886 1.0893 1.0895 1.0902 1.0904 1.0871 1.0869 1.09 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 3 3 4 2 2 2 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 9 9 9 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 16 17 7 11 11 12 15 15 12 13 13 9 14 14 10 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.9668 117.9035 117.6226 99.9824 100.4679 101.8857 122.6039 121.597 121.0238 123.6213 118.565 117.8118 116.2364 125.6665 118.0842 118.5624 120.0559 121.3413 121.1997 116.4158 122.3817 121.5368 119.1983 119.2591 118.3361 121.2176 120.4363 120.1539 120.6086 119.2305 109.4653 112.6907 111.6418 107.6258 107.5574 107.6502 111.1938 111.0587 106.5589 109.5304 109.2157 109.2109 106.5135 111.1478 111.0518 109.2804 109.218 109.5573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 16 16 16 17 17 17 12 13 24 25 26 27 28 29 9 14 9 14 8 14 8 14 10 18 10 18 21 22 23 21 22 23 9 18 9 18 14 19 14 19 13 20 13 20 11 20 11 20 -41.704 -169.6017 86.2055 -41.7072 84.8964 -172.0675 -43.5401 -170.3544 86.9936 98.4981 -83.7841 55.6014 -66.6421 174.5199 175.5661 56.6225 -65.6185 -29.1137 151.476 151.3667 -28.0437 -179.4443 -0.0697 -0.7853 178.5894 -0.5139 178.6 -179.2791 -0.1652 -166.8148 -47.0873 74.209 11.8218 131.5494 -107.1544 177.8187 -1.2947 0.1315 -178.9819 -176.8094 2.0452 0.8437 179.6984 -179.5483 -0.5244 1.049 -179.9272 -1.407 179.5557 179.7291 0.6918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 479 A 462 A 736 479 1537.3919530170 29 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= 462 RedAO= T EigKep= 1.76D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 7.89D-07 NBFU= 461 Berny optimization. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00255 0.00310 0.00961 0.01384 0.01586 0.01736 0.01887 0.02196 0.02251 0.02259 0.02278 0.02294 0.02310 0.02325 0.02713 0.02845 0.07217 0.07309 0.10211 0.10224 0.10713 0.10731 0.11161 0.12458 0.12827 0.13229 0.15180 0.15886 0.15976 0.15990 0.16001 0.16002 0.16007 0.16015 0.16049 0.16070 0.16277 0.17260 0.21065 0.21216 0.22320 0.22855 0.23406 0.24333 0.24724 0.24867 0.25006 0.25121 0.25761 0.30631 0.32631 0.34603 0.34769 0.34787 0.34818 0.34863 0.34954 0.35002 0.35161 0.35179 0.35494 0.35711 0.35864 0.37277 0.39055 0.40421 0.41082 0.44030 0.44560 0.46700 0.47336 0.48141 0.48663 0.49881 0.53006 0.53348 0.54655 0.62763 0.89896 1.00261 -3.29646943e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.67069 3.08064 3.02105 3.02033 2.62767 2.74894 2.75004 2.32151 2.32613 2.76818 2.65981 2.64114 2.84387 2.62204 2.62981 2.63883 2.04635 2.61582 2.04454 2.04375 2.06157 2.06374 2.06470 2.06205 2.06295 2.05626 2.05626 2.06200 2.06258 2.01877 2.05618 2.05554 1.75112 1.75373 1.77708 2.15885 2.12771 2.12872 2.14931 2.07192 2.06189 2.02353 2.18099 2.07839 2.05596 2.09562 2.13058 2.11015 2.02749 2.14554 2.11507 2.09447 2.07364 2.06000 2.10365 2.11954 2.09143 2.08876 2.10291 1.91678 1.95089 1.93453 1.89723 1.89390 1.86887 1.92230 1.92255 1.84144 1.93044 1.92340 1.92187 1.84037 1.92210 1.92355 1.92261 1.92273 1.93061 -0.75703 -2.98865 1.47574 -0.81907 1.38767 -3.09565 -0.84745 -3.05586 1.42952 1.85104 -1.33819 1.09880 -1.03522 -3.10896 -3.12870 1.08071 -1.05404 -0.52756 2.61858 2.62607 -0.51097 -3.14087 -0.00414 -0.02517 3.11156 -0.01235 3.12645 -3.12966 0.00913 -2.88423 -0.77699 1.30644 0.23072 2.33796 -1.86179 3.10740 -0.03143 0.01446 -3.12437 -3.09117 0.04919 0.00069 3.14105 -3.12717 0.00079 0.01907 -3.13615 -0.01684 3.13849 3.12599 -0.00186 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 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-0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00015 -0.00015 -0.00015 0.00025 0.00025 0.00023 -0.00012 -0.00012 -0.00011 0.00015 0.00015 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00017 -0.00020 -0.00016 -0.00018 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00019 0.00019 0.00020 0.00019 0.00019 0.00020 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00009 0.00010 0.00010 0.00001 0.00001 0.00001 0.00006 0.00007 -0.00004 -0.00004 -0.00004 0.00010 0.00010 0.00011 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00018 -0.00018 -0.00018 0.00034 0.00034 0.00033 -0.00010 -0.00011 -0.00010 0.00021 0.00022 -0.00004 -0.00003 -0.00004 0.00011 0.00011 0.00012 -0.00014 -0.00016 -0.00013 -0.00015 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00014 0.00013 0.00014 0.00012 0.00012 0.00012 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 3.67066 3.08064 3.02105 3.02033 2.62766 2.74892 2.75000 2.32152 2.32613 2.76817 2.65979 2.64113 2.84387 2.62204 2.62981 2.63883 2.04635 2.61582 2.04453 2.04374 2.06156 2.06374 2.06470 2.06205 2.06295 2.05626 2.05626 2.06201 2.06257 2.01878 2.05618 2.05555 1.75112 1.75372 1.77709 2.15883 2.12775 2.12871 2.14929 2.07192 2.06190 2.02351 2.18099 2.07840 2.05593 2.09563 2.13060 2.11012 2.02748 2.14558 2.11506 2.09449 2.07362 2.05999 2.10363 2.11957 2.09141 2.08875 2.10294 1.91677 1.95089 1.93453 1.89723 1.89391 1.86888 1.92230 1.92256 1.84144 1.93043 1.92340 1.92187 1.84038 1.92210 1.92356 1.92260 1.92272 1.93059 -0.75721 -2.98883 1.47556 -0.81873 1.38801 -3.09532 -0.84756 -3.05597 1.42942 1.85124 -1.33797 1.09876 -1.03525 -3.10900 -3.12859 1.08082 -1.05392 -0.52771 2.61841 2.62594 -0.51113 -3.14090 -0.00415 -0.02521 3.11154 -0.01234 3.12645 -3.12964 0.00915 -2.88410 -0.77686 1.30658 0.23084 2.33808 -1.86167 3.10740 -0.03142 0.01445 -3.12437 -3.09118 0.04919 0.00069 3.14106 -3.12715 0.00082 0.01907 -3.13614 -0.01684 3.13848 3.12598 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001155 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.554482e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 1.9424 1.6302 1.5987 1.5983 1.3905 1.4547 1.4553 1.2285 1.2309 1.4649 1.4075 1.3976 1.5049 1.3875 1.3916 1.3964 1.0829 1.3842 1.0819 1.0815 1.0909 1.0921 1.0926 1.0912 1.0917 1.0881 1.0881 1.0912 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 3 3 4 2 2 2 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 9 9 9 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 16 17 7 11 11 12 15 15 12 13 13 9 14 14 10 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.6671 117.8107 117.774 100.3318 100.4813 101.8194 123.6928 121.9091 121.9668 123.1462 118.7125 118.1375 115.9396 124.9613 119.0829 117.7975 120.0702 122.0735 120.9025 116.1664 122.9305 121.1846 120.0045 118.8107 118.0292 120.5304 121.4404 119.8301 119.6773 120.4879 109.8236 111.778 110.8404 108.7031 108.5126 107.0782 110.1394 110.154 105.507 110.6063 110.2029 110.1152 105.4456 110.1283 110.2112 110.1574 110.1641 110.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 16 16 16 17 17 17 12 13 24 25 26 27 28 29 9 14 9 14 8 14 8 14 10 18 10 18 21 22 23 21 22 23 9 18 9 18 14 19 14 19 13 20 13 20 11 20 11 -43.3745 -171.2369 84.5539 -46.9293 79.5076 -177.3679 -48.5555 -175.0881 81.9057 106.0565 -76.6728 62.9565 -59.3136 -178.1303 -179.2613 61.9203 -60.3921 -30.2271 150.0334 150.4628 -29.2766 -179.9585 -0.2371 -1.4419 178.2795 -0.7075 179.1322 -179.3164 0.5233 -165.2544 -44.5183 74.8535 13.2192 133.9553 -106.6729 178.0409 -1.8007 0.8284 -179.0132 -177.1112 2.8182 0.0395 179.9689 -179.1737 0.0454 1.0927 -179.6882 -0.9651 179.8222 179.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0297518700 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1288,-.8141,1.6169;-2.3636,.0528,-.0743;-1.1178,-.0543,-1.1059;-3.5421,-.4535,-1.0122;-2.601,1.6258,-.0702;4.752,-.3502,1.0525;4.7702,1.4757,-.0475;4.2144,.4807,.3586;2.274,-.9957,-.1194;.1858,.0817,-.7059;2.8215,.2871,-.0036;.9321,-1.0616,-.4835;.7445,1.3433,-.5778;2.078,1.4375,-.2379;3.0136,-2.2836,.0863;-3.8259,-1.8475,-1.1739;-3.4926,2.2357,.8717;.466,-2.0305,-.6093;.1605,2.2357,-.7568;2.5303,2.4141,-.1412;2.4143,-3.1103,-.2912;3.9709,-2.3061,-.4331;3.206,-2.4723,1.142;-4.0045,-2.3275,-.2114;-3.0106,-2.3561,-1.6892;-4.7269,-1.9121,-1.7786;-3.416,3.3092,.7191;-3.2065,1.9965,1.8959;-4.5217,1.921,.6973; 0.000000 1.914939 0.000000 3.002163 1.621014 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3.11663 3.12935 3.14816 3.17189 3.22456 3.25758 3.29230 3.31751 3.32890 3.38222 3.40876 3.41200 3.43568 3.46600 3.53900 3.59751 3.62504 3.65852 3.69279 3.78104 3.78460 3.78789 3.80698 3.80875 3.81524 3.82781 3.87798 3.90438 4.00945 4.02397 4.07299 4.14972 4.16524 4.33932 4.53079 4.74744 4.83676 5.00190 5.02073 5.02872 5.04108 5.04677 5.09044 5.09173 5.10126 5.16448 5.19455 5.45679 5.51870 5.65419 5.75134 6.26814 7.24982 7.97779 13.96516 13.99222 14.00864 17.37347 17.38835 17.48874 23.56732 23.91129 23.91478 23.91984 23.93526 23.98406 24.04840 24.10741 24.19292 35.43188 49.87525 49.88221 49.88922 49.92288 50.00188 163.36650 189.17878 1-A. -6.8388 -1.1601 -1.8070 7.1680 -133.9423 -96.9287 -121.4272 -8.1594 -2.0450 7.2550 -16.5096 20.5040 -3.9945 -8.1594 -2.0450 7.2550 -279.8096 10.2332 -7.6459 -35.9192 -40.4341 -22.7487 1.1300 3.4590 -4.3604 -15.2932 -6773.0137 -1118.1690 -617.6278 -176.1164 -54.6845 -44.7684 27.9117 47.0553 8.0187 -1061.9252 -1130.3697 -299.8924 119.6408 18.2070 0.8491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3186,2.2066,1.8185;-4.5766,1.9711,.5605; 0.000000 1.942444 0.000000 3.028831 1.630205 0.000000 3.037504 1.598671 2.479543 0.000000 3.036609 1.598288 2.481947 2.481329 0.000000 7.043337 7.297924 6.300994 8.630139 7.767048 0.000000 7.537689 7.330231 6.228554 8.657674 7.392269 2.162884 0.000000 6.685221 6.661084 5.586022 7.993187 6.956517 1.228492 1.230936 0.000000 4.902416 4.842839 3.673988 5.984470 5.601460 2.843869 3.546957 2.498936 0.000000 3.460584 2.665716 1.390503 3.825648 3.272911 4.934236 4.869001 4.196194 2.426287 0.000000 5.408756 5.236419 4.122430 6.535164 5.610063 2.320360 2.315533 1.464857 1.407510 2.732941 0.000000 3.891471 3.594723 2.378702 4.619782 4.526288 4.208432 4.660663 3.741437 1.397632 1.387523 2.378117 0.000000 4.191813 3.389684 2.410255 4.685384 3.361624 4.676282 4.098506 3.712921 2.850281 1.391636 2.406054 2.431572 0.000000 5.130080 4.663950 3.657771 6.010415 4.670681 3.493516 2.730820 2.428962 2.463328 2.379753 1.396411 2.779284 1.384235 0.000000 5.810133 5.998511 4.877938 7.009265 6.947826 2.780116 4.161444 3.022431 1.504910 3.790715 2.583285 2.502572 4.354171 3.867721 0.000000 3.506699 2.670259 3.232799 1.454678 3.885166 9.047250 9.342615 8.552659 6.294299 4.494881 7.108114 4.910027 5.610440 6.838306 7.055475 0.000000 3.519589 2.671164 3.891162 3.270801 1.455258 8.818091 8.436332 8.040807 6.846853 4.627579 6.774399 5.834558 4.579601 5.779696 8.177845 4.628866 0.000000 3.853625 3.661952 2.573477 4.404995 4.880412 4.934745 5.625637 4.641466 2.153993 2.132144 3.373743 1.082882 3.397367 3.861442 2.697200 4.373989 6.171365 0.000000 4.381680 3.323712 2.652413 4.553105 2.795179 5.609212 4.776583 4.584266 3.932014 2.153352 3.397377 3.407948 1.081922 2.156161 5.435537 5.690203 3.905250 4.279857 0.000000 5.915843 5.436946 4.548865 6.804664 5.172315 3.747744 2.437840 2.604998 3.431125 3.370355 2.148274 3.860516 2.145889 1.081504 4.730165 7.744924 6.135098 4.942831 2.497303 0.000000 5.757615 5.912789 4.795966 6.715542 7.042037 3.865343 5.171297 4.068393 2.137387 3.956357 3.444343 2.574605 4.806803 4.589735 1.090935 6.552821 8.305424 2.318756 5.860705 5.543114 0.000000 6.837396 6.889649 5.642931 7.877175 7.735305 2.543274 3.839667 2.856480 2.162617 4.497368 2.840928 3.308335 4.876660 4.184302 1.092085 7.950425 9.003045 3.581446 5.943391 4.903953 1.773940 0.000000 5.842008 6.363061 5.460755 7.471881 7.331121 2.612729 4.414721 3.204577 2.151383 4.371779 3.008080 3.141713 4.867973 4.302863 1.092592 7.505707 8.445189 3.313234 5.931653 5.087936 1.772234 1.757054 0.000000 3.158816 2.963905 3.812882 2.097580 4.272625 9.216500 9.701475 8.832174 6.562338 4.941563 7.424417 5.235345 6.068574 7.233232 7.227546 1.091191 4.808940 4.647520 6.198942 8.149612 6.719011 8.198754 7.529948 0.000000 3.764180 2.938099 2.946557 2.098120 4.292406 8.436501 8.807378 7.982538 5.625705 4.072577 6.561639 4.259620 5.321315 6.451998 6.267736 1.091665 5.277484 3.592058 5.573626 7.424171 5.678812 7.117348 6.793945 1.794690 0.000000 4.512275 3.535064 4.061884 2.036291 4.493278 10.034427 10.238987 9.496998 7.248518 5.387128 8.043589 5.855324 6.446982 7.717024 8.004194 1.088125 5.111932 5.310387 6.430841 8.592833 7.456580 8.854951 8.508804 1.787403 1.786836 0.000000 4.514037 3.535114 4.487451 4.103369 2.035988 9.140293 8.509458 8.267935 7.330677 5.108032 7.074399 6.409411 4.794839 5.930347 8.737848 5.520738 1.088127 6.865111 3.932265 6.113440 8.946720 9.483720 9.045594 5.806975 6.127718 5.919673 0.000000 3.159638 2.957423 4.267617 3.836598 2.097928 8.568581 8.339637 7.889307 6.794354 4.801492 6.699652 5.891071 4.723229 5.780838 8.072938 5.060511 1.091166 6.251052 4.167751 6.113724 8.261314 8.942025 8.200220 5.031722 5.690114 5.672887 1.786889 0.000000 3.805723 2.947839 4.322226 3.013998 2.099185 9.690859 9.394524 8.945510 7.552771 5.281898 7.624491 6.425567 5.435056 6.699530 8.817796 4.262560 1.091468 6.604344 4.812769 7.128079 8.828217 9.680748 9.103548 4.401647 5.081836 4.568107 1.787209 1.794608 0.000000 C9H12NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1101,-.5232,1.8361;-2.3674,.0569,.0003;-1.1317,-.2513,-1.0174;-3.5812,-.5821,-.8207;-2.5795,1.6188,-.2645;4.8669,-.2512,.9109;4.8111,1.4952,-.3639;4.2762,.5148,.1536;2.3462,-1.0454,-.1393;.2047,-.0478,-.692;2.8631,.2638,-.1396;.9852,-1.1655,-.4333;.7336,1.2395,-.6894;2.083,1.3878,-.4187;3.1515,-2.2904,.1184;-3.8347,-2.0145,-.8282;-3.5307,2.4083,.5034;.5222,-2.1439,-.4649;.102,2.0935,-.8949;2.536,2.3698,-.4093;2.5842,-3.1689,-.1923;4.1009,-2.2778,-.4212;3.3875,-2.3877,1.1808;-4.0755,-2.3587,.179;-2.9664,-2.5481,-1.2193;-4.6888,-2.1553,-1.4876;-3.466,3.4156,.0972;-3.2522,2.4097,1.5585;-4.5401,2.0141,.3729; 0.8236294 0.1903196 0.1747601 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= 477 477 477 477 477 MxSgAt= 29 MxSgA2= 29. 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= 462 RedAO= T EigKep= 1.71D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.45D-07 NBFU= 461 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= 477 477 477 477 477 MxSgAt= 29 MxSgA2= 29. 1 -2.69060538e+00 -4.56433117e-01 -7.10933892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001957507 -0.006696503 0.013149023 -0.000366811 0.002767318 -0.005378355 -0.007607764 -0.001902323 -0.006174169 -0.004380063 0.005770749 -0.001858760 0.004501097 0.001792094 -0.004327287 0.013621310 -0.020860881 0.017597877 0.015325597 0.025535658 -0.010080920 -0.017975037 -0.003534319 -0.004900750 0.000190451 -0.004078722 0.000715600 0.009368018 0.000534703 0.002019627 -0.004124838 -0.000080281 -0.001036902 -0.001539172 -0.004524518 -0.001654520 -0.000730422 0.005257645 -0.001707265 -0.000490684 0.006091468 0.000318547 0.000545027 -0.004091744 -0.000658994 -0.003939680 -0.012234908 -0.002889885 -0.007651579 0.007209799 0.007105893 -0.001390866 0.000520641 -0.000106860 -0.001861168 -0.000468642 0.000021325 0.002114384 -0.000351955 0.000398000 -0.001349175 -0.001308478 -0.000854510 0.002420266 0.001846103 0.000091869 0.001286280 0.001181220 0.002055706 -0.000300686 0.000584671 0.001585454 0.002164756 0.000679809 -0.000778176 -0.001072443 0.001176614 -0.000904962 0.000966340 0.001206019 -0.001172069 0.001460325 -0.000609487 0.000810481 -0.001140969 -0.001411751 -0.001385016 0.025535658 0.006218129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1520.88535746795 -1520.88535809389 -0.000000625948 -1520.88535807828 0.000000015610 -1520.88535810811 -0.000000029828 -1520.88535810853 -0.000000000419 -1520.88535810874 -0.000000000207 -1520.88535810868 0.000000000060 -1520.88535810860 0.000000000074 -1520.88535810866 -0.000000000058 -1520.88535811 9 1.516813666749e+03 -6.632660712381e+03 2.071966332973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324152854 LenY= 11323922934 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) PT22675.900S 2024-09-24T21:03:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.228349 0.180469 -0.153577 -0.120151 -0.212760 -0.087959 -0.074011 -0.112594 1.270875 -0.752609 -1.198708 0.355171 0.332803 -0.312493 -0.369330 -0.359855 -0.390303 0.170695 0.180947 0.185515 0.163435 0.176053 0.196994 0.198700 0.190702 0.186537 0.187668 0.199255 0.196881 -0.00000 -88.81973 -77.21772 -19.18469 -19.17386 -19.17263 -19.17184 -19.17169 -14.56656 -10.26703 -10.24450 -10.22965 -10.22952 -10.22246 -10.20687 -10.19613 -10.19463 -10.17140 -7.90771 -6.69785 -5.87215 -5.86432 -5.86424 -4.86038 -4.85973 -4.85805 -1.24918 -1.11969 -1.07343 -1.06949 -1.05329 -0.90152 -0.82094 -0.79944 -0.77102 -0.72741 -0.71732 -0.70853 -0.69306 -0.63584 -0.62944 -0.58462 -0.56583 -0.55503 -0.55035 -0.53965 -0.53183 -0.50253 -0.49350 -0.47685 -0.47277 -0.46355 -0.46175 -0.45507 -0.44190 -0.43124 -0.42586 -0.41254 -0.39952 -0.38602 -0.37414 -0.36802 -0.35413 -0.35181 -0.33833 -0.33413 -0.33279 -0.33099 -0.31692 -0.27746 -0.27467 -0.26082 -0.25955 -0.10658 -0.03573 -0.02289 -0.00362 0.01348 0.01477 0.01794 0.02394 0.02652 0.02868 0.03715 0.04040 0.04807 0.04990 0.05369 0.05704 0.06277 0.06807 0.07089 0.07605 0.07959 0.08500 0.08658 0.08755 0.09587 0.10135 0.10531 0.10970 0.11433 0.11664 0.12056 0.12209 0.12565 0.12832 0.13159 0.13897 0.14198 0.14716 0.15426 0.15726 0.16069 0.16348 0.16729 0.17171 0.17668 0.17844 0.18854 0.19024 0.19229 0.19379 0.20039 0.20496 0.20602 0.20826 0.21405 0.22025 0.22238 0.22674 0.22804 0.23317 0.23418 0.24044 0.24385 0.24443 0.25409 0.25825 0.25944 0.26267 0.26804 0.27264 0.27407 0.28647 0.28920 0.29031 0.29520 0.30050 0.30429 0.30759 0.31090 0.31692 0.31833 0.32527 0.32887 0.33420 0.34007 0.34079 0.35054 0.35339 0.36267 0.36583 0.37089 0.37801 0.38011 0.38890 0.39493 0.39764 0.40779 0.41221 0.42365 0.42442 0.43428 0.44650 0.45066 0.46054 0.46629 0.47954 0.48134 0.51052 0.51328 0.52254 0.52811 0.53693 0.54501 0.55134 0.56022 0.56605 0.57176 0.59079 0.60679 0.60977 0.61634 0.61977 0.62470 0.63681 0.64553 0.65390 0.65574 0.66290 0.67056 0.67485 0.67829 0.68619 0.68849 0.70506 0.71276 0.71710 0.71948 0.72482 0.73708 0.74442 0.77303 0.78375 0.80834 0.82604 0.82947 0.83802 0.84002 0.85284 0.86089 0.86478 0.87664 0.89511 0.90341 0.91023 0.92227 0.92786 0.93146 0.93701 0.94923 0.95834 0.97421 0.98772 0.99479 1.00005 1.01058 1.02077 1.02891 1.03227 1.05085 1.05852 1.06843 1.08113 1.08592 1.09979 1.11024 1.11977 1.14645 1.15284 1.16698 1.17504 1.18549 1.19030 1.20952 1.21668 1.24270 1.25587 1.26770 1.27635 1.31161 1.31495 1.33582 1.34440 1.37021 1.37318 1.40336 1.41350 1.43032 1.44051 1.45066 1.47094 1.48295 1.48558 1.50683 1.52667 1.54228 1.54347 1.55091 1.55414 1.56085 1.57097 1.57319 1.58288 1.59667 1.60378 1.63018 1.63162 1.63800 1.64806 1.66835 1.67207 1.67857 1.69117 1.69659 1.70647 1.71134 1.73454 1.74528 1.76306 1.77436 1.78275 1.79589 1.79909 1.81245 1.82641 1.86021 1.86795 1.88044 1.88744 1.90247 1.91034 1.91405 1.94981 1.95695 1.97485 1.98222 2.00490 2.00955 2.02163 2.02850 2.04466 2.07616 2.10246 2.12444 2.13623 2.16852 2.17496 2.17774 2.19156 2.20409 2.23609 2.25376 2.30737 2.33299 2.37398 2.39331 2.42977 2.44206 2.45462 2.46238 2.47534 2.48264 2.49112 2.49784 2.50820 2.54552 2.55403 2.56314 2.56660 2.59760 2.61749 2.62354 2.64216 2.64325 2.65794 2.67911 2.71210 2.73426 2.74193 2.75679 2.76638 2.76870 2.77247 2.78677 2.81107 2.83157 2.83512 2.84644 2.86611 2.87084 2.87844 2.89177 2.89775 2.90941 2.94079 2.95467 2.98536 3.00715 3.02726 3.03140 3.05259 3.06333 3.08252 3.09181 3.10475 3.13058 3.14865 3.20524 3.22803 3.26723 3.28937 3.30496 3.34556 3.38336 3.39878 3.42063 3.44446 3.52119 3.57416 3.60273 3.62961 3.66172 3.73883 3.77889 3.78297 3.79287 3.80283 3.80912 3.82069 3.86663 3.89564 3.98656 4.00389 4.06883 4.13543 4.15934 4.33086 4.50317 4.70977 4.82244 5.00320 5.01695 5.02258 5.03423 5.04251 5.08490 5.08595 5.09644 5.16206 5.17333 5.42765 5.48165 5.62636 5.71889 6.22861 7.23267 7.96631 13.95311 13.97308 14.00295 17.36802 17.38314 17.48546 23.55913 23.89456 23.90151 23.90660 23.91440 23.96952 24.02246 24.08672 24.16899 35.38543 49.87403 49.87444 49.87798 49.91336 49.97314 163.34673 189.16392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.196104 0.165488 -0.153697 -0.144194 -0.215484 -0.090282 -0.074829 -0.118604 1.272557 -0.764479 -1.231071 0.297679 0.380573 -0.308798 -0.349829 -0.355334 -0.383335 0.172669 0.189736 0.188572 0.166024 0.175224 0.199336 0.200813 0.194878 0.189619 0.191116 0.202327 0.199427 -0.00000 -2.74867207e+00 -5.31641198e-01 -9.03933647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9864 -1.3513 -2.2976 7.4776 -133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911 -16.3272 21.8308 -5.5036 -9.8048 -0.7062 6.6911 -289.5442 8.6307 -10.3275 -43.4326 -42.6683 -28.6174 3.7816 2.1506 -6.5706 -12.3096 -6941.6186 -1135.0787 -619.2336 -213.8598 -43.9897 -51.8296 25.8195 54.5196 6.9066 -1070.8438 -1165.5683 -308.4091 110.0205 28.2072 4.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1520.8853581 4.733E-9 5.637E-6 -12.1375125,14.7310658,-2.5935533,-7.204916,-1.6455159,7.1960932 C01 [X(C9H12N1O5P1S1)] -2.72581 -0.3984121 -1.0325522 -0.000002991 -0.000002412 -0.000010089 -0.000002206 0.000001734 0.000001604 0.000000047 -0.000004332 -0.000001301 0.000005161 -0.000001818 -0.000006660 -0.000002935 0.000003183 0.000010927 0.000007751 -0.000004316 0.000007104 0.000009642 0.000002617 0.000009366 -0.000028076 -0.000004308 -0.000003406 0.000006027 -0.000000931 0.000000710 0.000001763 0.000009399 0.000001065 0.000004061 0.000000204 0.000005449 0.000003832 -0.000001181 -0.000002580 0.000007135 0.000003240 0.000006651 -0.000005835 0.000005748 0.000004102 -0.000001928 -0.000006661 0.000000950 -0.000000663 0.000008811 -0.000003629 0.000006034 -0.000008901 -0.000007339 -0.000002970 0.000002344 -0.000003885 -0.000004340 -0.000002591 0.000005033 0.000002106 -0.000004158 0.000008420 -0.000000436 0.000003803 -0.000004580 -0.000000610 0.000002412 -0.000002411 -0.000000436 -0.000001898 -0.000006096 0.000000935 -0.000000071 -0.000009013 0.000000364 0.000002886 -0.000007064 0.000001807 0.000004162 -0.000007395 -0.000001411 -0.000001717 0.000005996 -0.000001601 -0.000003981 0.000004036 -0.000000228 -0.000001269 0.000004035 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3187,2.2066,1.8185;-4.5766,1.9711,.5605; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization fenitrothion CONF11 octanol EM64L-G16RevC.01 81 C1[X(C9H12NO5PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3186,2.2066,1.8185;-4.5766,1.9711,.5605; Optimization fenitrothion CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 2 3 4 5 10 16 17 8 8 11 11 12 15 12 13 14 18 14 19 20 21 22 23 24 25 26 27 28 29 1.9424 1.6302 1.5987 1.5983 1.3905 1.4547 1.4553 1.2285 1.2309 1.4649 1.4075 1.3976 1.5049 1.3875 1.3916 1.3964 1.0829 1.3842 1.0819 1.0815 1.0909 1.0921 1.0926 1.0912 1.0917 1.0881 1.0881 1.0912 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 3 3 4 2 2 2 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 9 9 9 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 10 16 17 7 11 11 12 15 15 12 13 13 9 14 14 10 18 18 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.6671 117.8107 117.774 100.3318 100.4813 101.8194 123.6928 121.9091 121.9668 123.1462 118.7125 118.1375 115.9396 124.9613 119.0829 117.7975 120.0702 122.0735 120.9025 116.1664 122.9305 121.1846 120.0045 118.8107 118.0292 120.5304 121.4404 119.8301 119.6773 120.4879 109.8236 111.778 110.8404 108.7031 108.5126 107.0782 110.1394 110.154 105.507 110.6063 110.2029 110.1152 105.4456 110.1283 110.2112 110.1574 110.1641 110.6156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 16 16 16 17 17 17 12 13 24 25 26 27 28 29 9 14 9 14 8 14 8 14 10 18 10 18 21 22 23 21 22 23 9 18 9 18 14 19 14 19 13 20 13 20 11 20 11 20 -43.3745 -171.2369 84.5539 -46.9293 79.5076 -177.3679 -48.5555 -175.0881 81.9057 106.0565 -76.6728 62.9565 -59.3136 -178.1303 -179.2613 61.9203 -60.3921 -30.2271 150.0334 150.4628 -29.2766 -179.9585 -0.2371 -1.4419 178.2795 -0.7075 179.1322 -179.3164 0.5233 -165.2544 -44.5183 74.8535 13.2192 133.9553 -106.6729 178.0409 -1.8007 0.8284 -179.0132 -177.1112 2.8182 0.0395 179.9689 -179.1737 0.0454 1.0927 -179.6882 -0.9651 179.8222 179.1062 -0.1065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00137 0.00187 0.00235 0.00295 0.00391 0.00501 0.00553 0.01482 0.01695 0.01745 0.01948 0.02007 0.02316 0.02406 0.02790 0.02830 0.05544 0.05687 0.08333 0.08339 0.08347 0.08369 0.10832 0.10968 0.11157 0.11227 0.11582 0.11770 0.12122 0.12240 0.12346 0.12858 0.13217 0.13316 0.14528 0.15305 0.16056 0.17267 0.17716 0.17900 0.18496 0.18566 0.18707 0.18846 0.19132 0.19337 0.20266 0.22310 0.23426 0.23645 0.27398 0.28193 0.29257 0.31029 0.31356 0.32596 0.33487 0.33706 0.33805 0.33813 0.34309 0.34346 0.34505 0.35290 0.35429 0.35726 0.36280 0.36326 0.36764 0.37170 0.39565 0.39796 0.40247 0.43749 0.46507 0.47218 0.51396 0.52784 0.56901 0.74852 Angle between quadratic step and forces= 77.60 degrees. 1 2 3 0.00194551 0.00000131 0.00000000 0.00000075 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.67069 3.08064 3.02105 3.02033 2.62767 2.74894 2.75004 2.32151 2.32613 2.76818 2.65981 2.64114 2.84387 2.62204 2.62981 2.63883 2.04635 2.61582 2.04454 2.04375 2.06157 2.06374 2.06470 2.06205 2.06295 2.05626 2.05626 2.06200 2.06258 2.01877 2.05618 2.05554 1.75112 1.75373 1.77708 2.15885 2.12771 2.12872 2.14931 2.07192 2.06189 2.02353 2.18099 2.07839 2.05596 2.09562 2.13058 2.11015 2.02749 2.14554 2.11507 2.09447 2.07364 2.06000 2.10365 2.11954 2.09143 2.08876 2.10291 1.91678 1.95089 1.93453 1.89723 1.89390 1.86887 1.92230 1.92255 1.84144 1.93044 1.92340 1.92187 1.84037 1.92210 1.92355 1.92261 1.92273 1.93061 -0.75703 -2.98865 1.47574 -0.81907 1.38767 -3.09565 -0.84745 -3.05586 1.42952 1.85104 -1.33819 1.09880 -1.03522 -3.10896 -3.12870 1.08071 -1.05404 -0.52756 2.61858 2.62607 -0.51097 -3.14087 -0.00414 -0.02517 3.11156 -0.01235 3.12645 -3.12966 0.00913 -2.88423 -0.77699 1.30644 0.23072 2.33796 -1.86179 3.10740 -0.03143 0.01446 -3.12437 -3.09117 0.04919 0.00069 3.14105 -3.12717 0.00079 0.01907 -3.13615 -0.01684 3.13849 3.12599 -0.00186 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00006 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00007 0.00007 -0.00006 -0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00014 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00004 -0.00000 0.00003 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00058 -0.00056 -0.00057 0.00115 0.00110 0.00109 -0.00023 -0.00018 -0.00018 0.00207 0.00215 0.00005 0.00006 0.00005 0.00104 0.00106 0.00106 0.00018 0.00018 0.00018 0.00017 -0.00008 -0.00008 -0.00010 -0.00009 0.00008 0.00008 0.00009 0.00010 -0.00017 -0.00021 -0.00021 -0.00019 -0.00023 -0.00023 0.00007 0.00007 -0.00002 -0.00002 -0.00013 -0.00010 -0.00005 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00006 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00000 -0.00001 0.00002 -0.00007 0.00007 -0.00006 -0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00014 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00004 -0.00000 0.00003 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00058 -0.00056 -0.00057 0.00115 0.00110 0.00109 -0.00023 -0.00018 -0.00018 0.00207 0.00215 0.00005 0.00006 0.00005 0.00104 0.00106 0.00106 0.00018 0.00018 0.00018 0.00017 -0.00008 -0.00008 -0.00010 -0.00009 0.00008 0.00008 0.00009 0.00010 -0.00017 -0.00021 -0.00021 -0.00019 -0.00023 -0.00023 0.00007 0.00007 -0.00002 -0.00002 -0.00013 -0.00010 -0.00005 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00005 0.00003 0.00001 -0.00001 3.67065 3.08066 3.02103 3.02033 2.62767 2.74893 2.75000 2.32153 2.32615 2.76812 2.65981 2.64113 2.84387 2.62204 2.62982 2.63885 2.04635 2.61581 2.04453 2.04374 2.06156 2.06375 2.06468 2.06204 2.06295 2.05626 2.05626 2.06201 2.06258 2.01873 2.05619 2.05557 1.75112 1.75371 1.77710 2.15877 2.12779 2.12866 2.14926 2.07194 2.06192 2.02351 2.18102 2.07837 2.05582 2.09576 2.13059 2.11014 2.02749 2.14554 2.11509 2.09450 2.07359 2.05998 2.10363 2.11957 2.09144 2.08873 2.10293 1.91676 1.95085 1.93456 1.89722 1.89393 1.86887 1.92229 1.92258 1.84143 1.93043 1.92341 1.92187 1.84039 1.92208 1.92361 1.92260 1.92270 1.93059 -0.75760 -2.98921 1.47517 -0.81792 1.38877 -3.09456 -0.84768 -3.05605 1.42934 1.85310 -1.33605 1.09885 -1.03516 -3.10891 -3.12766 1.08177 -1.05298 -0.52738 2.61876 2.62625 -0.51080 -3.14095 -0.00421 -0.02527 3.11147 -0.01227 3.12653 -3.12957 0.00923 -2.88440 -0.77720 1.30623 0.23053 2.33773 -1.86202 3.10747 -0.03136 0.01444 -3.12439 -3.09130 0.04909 0.00064 3.14104 -3.12715 0.00083 0.01909 -3.13612 -0.01680 3.13852 3.12601 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.006121 0.001945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498710e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 479 A 462 A 462 736 479 72 72 1523.0191411560 29 29 29 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 -0.0296379513 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.942444 0.000000 3.028831 1.630205 0.000000 3.037504 1.598671 2.479543 0.000000 3.036609 1.598288 2.481947 2.481329 0.000000 7.043337 7.297924 6.300994 8.630139 7.767048 0.000000 7.537689 7.330231 6.228554 8.657674 7.392269 2.162884 0.000000 6.685221 6.661084 5.586022 7.993187 6.956517 1.228492 1.230936 0.000000 4.902416 4.842839 3.673988 5.984470 5.601460 2.843869 3.546957 2.498936 0.000000 3.460584 2.665716 1.390503 3.825648 3.272911 4.934236 4.869001 4.196194 2.426287 0.000000 5.408756 5.236419 4.122430 6.535164 5.610063 2.320360 2.315533 1.464857 1.407510 2.732941 0.000000 3.891471 3.594723 2.378702 4.619782 4.526288 4.208432 4.660663 3.741437 1.397632 1.387523 2.378117 0.000000 4.191813 3.389684 2.410255 4.685384 3.361624 4.676282 4.098506 3.712921 2.850281 1.391636 2.406054 2.431572 0.000000 5.130080 4.663950 3.657771 6.010415 4.670681 3.493516 2.730820 2.428962 2.463328 2.379753 1.396411 2.779284 1.384235 0.000000 5.810133 5.998511 4.877938 7.009265 6.947826 2.780116 4.161444 3.022431 1.504910 3.790715 2.583285 2.502572 4.354171 3.867721 0.000000 3.506699 2.670259 3.232799 1.454678 3.885166 9.047250 9.342615 8.552659 6.294299 4.494881 7.108114 4.910027 5.610440 6.838306 7.055475 0.000000 3.519589 2.671164 3.891162 3.270801 1.455258 8.818091 8.436332 8.040807 6.846853 4.627579 6.774399 5.834558 4.579601 5.779696 8.177845 4.628866 0.000000 3.853625 3.661952 2.573477 4.404995 4.880412 4.934745 5.625637 4.641466 2.153993 2.132144 3.373743 1.082882 3.397367 3.861442 2.697200 4.373989 6.171365 0.000000 4.381680 3.323712 2.652413 4.553105 2.795179 5.609212 4.776583 4.584266 3.932014 2.153352 3.397377 3.407948 1.081922 2.156161 5.435537 5.690203 3.905250 4.279857 0.000000 5.915843 5.436946 4.548865 6.804664 5.172315 3.747744 2.437840 2.604998 3.431125 3.370355 2.148274 3.860516 2.145889 1.081504 4.730165 7.744924 6.135098 4.942831 2.497303 0.000000 5.757615 5.912789 4.795966 6.715542 7.042037 3.865343 5.171297 4.068393 2.137387 3.956357 3.444343 2.574605 4.806803 4.589735 1.090935 6.552821 8.305424 2.318756 5.860705 5.543114 0.000000 6.837396 6.889649 5.642931 7.877175 7.735305 2.543274 3.839667 2.856480 2.162617 4.497368 2.840928 3.308335 4.876660 4.184302 1.092085 7.950425 9.003045 3.581446 5.943391 4.903953 1.773940 0.000000 5.842008 6.363061 5.460755 7.471881 7.331121 2.612729 4.414721 3.204577 2.151383 4.371779 3.008080 3.141713 4.867973 4.302863 1.092592 7.505707 8.445189 3.313234 5.931653 5.087936 1.772234 1.757054 0.000000 3.158816 2.963905 3.812882 2.097580 4.272625 9.216500 9.701475 8.832174 6.562338 4.941563 7.424417 5.235345 6.068574 7.233232 7.227546 1.091191 4.808940 4.647520 6.198942 8.149612 6.719011 8.198754 7.529948 0.000000 3.764180 2.938099 2.946557 2.098120 4.292406 8.436501 8.807378 7.982538 5.625705 4.072577 6.561639 4.259620 5.321315 6.451998 6.267736 1.091665 5.277484 3.592058 5.573626 7.424171 5.678812 7.117348 6.793945 1.794690 0.000000 4.512275 3.535064 4.061884 2.036291 4.493278 10.034427 10.238987 9.496998 7.248518 5.387128 8.043589 5.855324 6.446982 7.717024 8.004194 1.088125 5.111932 5.310387 6.430841 8.592833 7.456580 8.854951 8.508804 1.787403 1.786836 0.000000 4.514037 3.535114 4.487451 4.103369 2.035988 9.140293 8.509458 8.267935 7.330677 5.108032 7.074399 6.409411 4.794839 5.930347 8.737848 5.520738 1.088127 6.865111 3.932265 6.113440 8.946720 9.483720 9.045594 5.806975 6.127718 5.919673 0.000000 3.159638 2.957423 4.267617 3.836598 2.097928 8.568581 8.339637 7.889307 6.794354 4.801492 6.699652 5.891071 4.723229 5.780838 8.072938 5.060511 1.091166 6.251052 4.167751 6.113724 8.261314 8.942025 8.200220 5.031722 5.690114 5.672887 1.786889 0.000000 3.805723 2.947839 4.322226 3.013998 2.099185 9.690859 9.394524 8.945510 7.552771 5.281898 7.624491 6.425567 5.435056 6.699530 8.817796 4.262560 1.091468 6.604344 4.812769 7.128079 8.828217 9.680748 9.103548 4.401647 5.081836 4.568107 1.787209 1.794608 0.000000 C9H12NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1101,-.5232,1.8361;-2.3674,.0569,.0003;-1.1317,-.2513,-1.0174;-3.5812,-.5821,-.8207;-2.5795,1.6188,-.2645;4.8669,-.2512,.9109;4.8111,1.4952,-.3639;4.2762,.5148,.1536;2.3462,-1.0454,-.1393;.2047,-.0478,-.692;2.8631,.2638,-.1396;.9852,-1.1655,-.4333;.7336,1.2395,-.6894;2.083,1.3878,-.4187;3.1515,-2.2904,.1184;-3.8347,-2.0145,-.8282;-3.5307,2.4083,.5034;.5222,-2.1439,-.4649;.102,2.0935,-.8949;2.536,2.3698,-.4093;2.5842,-3.1689,-.1923;4.1009,-2.2778,-.4212;3.3875,-2.3877,1.1808;-4.0755,-2.3587,.179;-2.9664,-2.5481,-1.2193;-4.6888,-2.1553,-1.4876;-3.466,3.4156,.0972;-3.2522,2.4097,1.5585;-4.5401,2.0141,.3729; 0.8236294 0.1903196 0.1747601 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= 462 RedAO= T EigKep= 1.71D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.45D-07 NBFU= 461 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= 477 477 477 477 477 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1520.88535810858 -1520.88535811 1 1.516813666598e+03 -6.632660711253e+03 2.071966331996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324152854 LenY= 11323922934 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8958 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5774837524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 106953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.11D-14 1.11D-09 XBig12= 2.40D+02 6.78D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.11D-14 1.11D-09 XBig12= 7.05D+01 2.71D+00. 87 vectors produced by pass 2 Test12= 3.11D-14 1.11D-09 XBig12= 4.34D-01 7.03D-02. 87 vectors produced by pass 3 Test12= 3.11D-14 1.11D-09 XBig12= 2.02D-03 5.21D-03. 87 vectors produced by pass 4 Test12= 3.11D-14 1.11D-09 XBig12= 8.76D-06 3.08D-04. 80 vectors produced by pass 5 Test12= 3.11D-14 1.11D-09 XBig12= 1.78D-08 8.68D-06. 33 vectors produced by pass 6 Test12= 3.11D-14 1.11D-09 XBig12= 2.81D-11 6.92D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.11D-09 XBig12= 4.13D-14 4.00D-08. 1 vectors produced by pass 8 Test12= 3.11D-14 1.11D-09 XBig12= 6.42D-17 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 552 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.915 3.658 245.264 19.988 -18.686 185.506 304.258 3.740 284.568 29.741 -35.594 230.414 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10256.800S 2024-09-24T21:24:56.000 -88.81973 -77.21772 -19.18469 -19.17386 -19.17263 -19.17184 -19.17169 -14.56656 -10.26703 -10.24450 -10.22965 -10.22952 -10.22246 -10.20687 -10.19613 -10.19463 -10.17140 -7.90771 -6.69785 -5.87215 -5.86432 -5.86424 -4.86038 -4.85973 -4.85805 -1.24918 -1.11969 -1.07343 -1.06949 -1.05329 -0.90152 -0.82094 -0.79944 -0.77102 -0.72741 -0.71732 -0.70853 -0.69306 -0.63584 -0.62944 -0.58462 -0.56583 -0.55503 -0.55035 -0.53965 -0.53183 -0.50253 -0.49350 -0.47685 -0.47277 -0.46355 -0.46175 -0.45507 -0.44190 -0.43124 -0.42586 -0.41254 -0.39952 -0.38602 -0.37414 -0.36802 -0.35413 -0.35181 -0.33833 -0.33413 -0.33279 -0.33099 -0.31692 -0.27746 -0.27467 -0.26082 -0.25955 -0.10658 -0.03573 -0.02289 -0.00362 0.01348 0.01477 0.01794 0.02394 0.02652 0.02868 0.03715 0.04040 0.04807 0.04990 0.05369 0.05704 0.06277 0.06807 0.07089 0.07605 0.07959 0.08500 0.08658 0.08755 0.09587 0.10135 0.10531 0.10970 0.11433 0.11664 0.12056 0.12209 0.12565 0.12832 0.13159 0.13897 0.14198 0.14716 0.15426 0.15726 0.16069 0.16348 0.16729 0.17171 0.17668 0.17844 0.18854 0.19024 0.19229 0.19379 0.20039 0.20496 0.20602 0.20826 0.21405 0.22025 0.22238 0.22674 0.22804 0.23317 0.23418 0.24044 0.24385 0.24443 0.25409 0.25825 0.25944 0.26267 0.26804 0.27264 0.27407 0.28647 0.28920 0.29031 0.29520 0.30050 0.30429 0.30759 0.31090 0.31692 0.31833 0.32527 0.32887 0.33420 0.34007 0.34079 0.35054 0.35339 0.36267 0.36583 0.37089 0.37801 0.38011 0.38890 0.39493 0.39764 0.40779 0.41221 0.42365 0.42442 0.43428 0.44650 0.45066 0.46054 0.46629 0.47954 0.48134 0.51052 0.51328 0.52254 0.52811 0.53693 0.54501 0.55134 0.56022 0.56605 0.57176 0.59079 0.60679 0.60977 0.61634 0.61977 0.62470 0.63681 0.64553 0.65390 0.65574 0.66290 0.67056 0.67485 0.67829 0.68619 0.68849 0.70506 0.71276 0.71710 0.71948 0.72482 0.73708 0.74442 0.77303 0.78375 0.80834 0.82604 0.82947 0.83802 0.84002 0.85284 0.86089 0.86478 0.87664 0.89511 0.90341 0.91023 0.92227 0.92786 0.93146 0.93701 0.94923 0.95834 0.97421 0.98772 0.99479 1.00005 1.01058 1.02077 1.02891 1.03227 1.05085 1.05852 1.06843 1.08113 1.08592 1.09979 1.11024 1.11977 1.14645 1.15284 1.16698 1.17504 1.18549 1.19030 1.20952 1.21668 1.24270 1.25587 1.26770 1.27635 1.31161 1.31495 1.33582 1.34440 1.37021 1.37318 1.40336 1.41350 1.43032 1.44051 1.45066 1.47094 1.48295 1.48558 1.50683 1.52667 1.54228 1.54347 1.55091 1.55414 1.56085 1.57097 1.57319 1.58288 1.59667 1.60378 1.63018 1.63162 1.63800 1.64806 1.66835 1.67207 1.67857 1.69117 1.69659 1.70647 1.71134 1.73454 1.74528 1.76306 1.77436 1.78275 1.79589 1.79909 1.81245 1.82641 1.86021 1.86795 1.88044 1.88744 1.90247 1.91034 1.91405 1.94981 1.95695 1.97485 1.98222 2.00490 2.00955 2.02163 2.02850 2.04466 2.07616 2.10246 2.12444 2.13623 2.16852 2.17496 2.17774 2.19156 2.20409 2.23609 2.25376 2.30737 2.33299 2.37398 2.39331 2.42977 2.44206 2.45462 2.46238 2.47534 2.48264 2.49112 2.49784 2.50820 2.54552 2.55403 2.56314 2.56660 2.59760 2.61749 2.62354 2.64216 2.64325 2.65794 2.67911 2.71210 2.73426 2.74193 2.75679 2.76638 2.76870 2.77247 2.78677 2.81107 2.83157 2.83512 2.84644 2.86611 2.87084 2.87844 2.89177 2.89775 2.90941 2.94079 2.95467 2.98536 3.00715 3.02726 3.03140 3.05259 3.06333 3.08252 3.09181 3.10475 3.13058 3.14865 3.20524 3.22803 3.26723 3.28937 3.30496 3.34556 3.38336 3.39878 3.42063 3.44446 3.52119 3.57416 3.60273 3.62961 3.66172 3.73883 3.77889 3.78297 3.79287 3.80283 3.80912 3.82069 3.86663 3.89564 3.98656 4.00389 4.06883 4.13543 4.15934 4.33086 4.50317 4.70977 4.82244 5.00320 5.01695 5.02258 5.03423 5.04251 5.08490 5.08595 5.09644 5.16206 5.17333 5.42765 5.48165 5.62636 5.71889 6.22861 7.23267 7.96631 13.95311 13.97308 14.00295 17.36802 17.38314 17.48546 23.55913 23.89456 23.90151 23.90660 23.91440 23.96952 24.02246 24.08672 24.16899 35.38543 49.87403 49.87444 49.87798 49.91336 49.97314 163.34673 189.16392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.196104 0.165488 -0.153697 -0.144194 -0.215484 -0.090282 -0.074829 -0.118603 1.272556 -0.764479 -1.231070 0.297679 0.380573 -0.308798 -0.349829 -0.355334 -0.383335 0.172669 0.189736 0.188572 0.166024 0.175224 0.199336 0.200813 0.194878 0.189619 0.191116 0.202327 0.199427 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S P O O O O O N C C C C C C C C C -0.196104 0.165488 -0.153697 -0.144194 -0.215484 -0.090282 -0.074829 -0.118603 1.272556 -0.764479 -1.231070 0.470348 0.570308 -0.120226 0.190755 0.229977 0.209535 0.00000 -2.74867170e+00 -5.31641450e-01 -9.03933374e-01 2.92915404e+02 3.65750961e+00 2.45263763e+02 1.99881716e+01 -1.86856290e+01 1.85506374e+02 -14.1928 0.0007 0.0014 0.0016 4.7253 8.1804 12.9417 26.8151 39.3611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1330 26.5966 39.3006 51.7377 60.0477 74.3608 100.3265 107.4421 124.8369 156.8507 181.9010 195.6168 214.9646 225.0143 258.3948 265.1182 289.6951 333.4770 348.9421 394.4154 414.5646 431.3755 459.8052 471.1588 522.5623 559.5391 572.3481 611.6868 641.9539 701.3963 728.3872 772.4349 794.6877 797.1501 819.5858 848.2356 869.2051 896.9913 976.6980 985.8800 1011.9089 1038.5933 1049.1144 1058.3856 1100.0481 1166.2973 1166.9726 1169.6994 1185.6246 1190.6361 1191.9162 1244.5304 1295.7763 1343.6695 1355.8448 1411.3040 1429.7957 1469.1578 1470.2377 1473.4892 1479.6412 1480.8612 1481.4870 1482.4998 1491.4526 1503.5489 1521.1310 1610.3687 1645.2930 3042.6332 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9864 -1.3513 -2.2976 7.4776 -133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911 -16.3272 21.8308 -5.5036 -9.8048 -0.7062 6.6911 -289.5442 8.6307 -10.3275 -43.4326 -42.6683 -28.6174 3.7816 2.1506 -6.5706 -12.3096 -6941.6185 -1135.0787 -619.2336 -213.8598 -43.9897 -51.8296 25.8195 54.5196 6.9066 -1070.8438 -1165.5683 -308.4091 110.0205 28.2072 4.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1520.8853581 7.634E-9 5.636E-6 0.2128349 0.2312945 -1520.6540636 -1520.6531194 -1520.7230549 -12.1375088,14.7310647,-2.5935559,-7.2049178,-1.6455151,7.1960931 C01 [X(C9H12N1O5P1S1)] -2.7258097 -0.3984124 -1.032552 -0.6452426 -0.003367 -0.0914245 0.0358247 -0.6775111 0.2829751 0.0911094 0.2902204 -1.1644476 3.4493457 0.2803265 0.2998373 -0.4366268 2.8397396 -0.3075984 -0.3534223 -0.3469995 3.4103481 -3.2533056 -0.1455579 0.2509186 -0.0389376 -0.6333778 0.02794 0.2963891 0.0355059 -1.1202223 -1.3676462 -0.5298613 -0.5811391 -0.4528468 -1.4518509 -0.3480516 -0.5740578 -0.3680228 -1.2999029 -1.1303353 0.4839865 0.1571548 0.7291972 -1.9763739 -0.0764708 0.2874571 -0.0488559 -0.9726144 -1.2072598 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0.0186796 0.0444774 0.0464235 0.0861567 0.0244472 0.0646611 -0.0615382 0.0377654 0.0881685 0.0452444 0.0138595 -0.0556895 -0.0840971 -0.1142653 0.0276087 0.0069971 -0.0700279 0.0406169 -0.0424585 -0.0130826 -0.0872684 0.0679047 291.8427297|1.1334227|248.9880257|22.9919914|-10.6666598|182.8547854 -0.000002986 -0.000002416 -0.000010090 -0.000002235 0.000001756 0.000001615 0.000000048 -0.000004330 -0.000001324 0.000005166 -0.000001824 -0.000006660 -0.000002937 0.000003176 0.000010934 0.000007739 -0.000004304 0.000007098 0.000009638 0.000002618 0.000009364 -0.000028065 -0.000004320 -0.000003397 0.000006022 -0.000000948 0.000000706 0.000001772 0.000009389 0.000001081 0.000004077 0.000000213 0.000005449 0.000003840 -0.000001218 -0.000002576 0.000007111 0.000003268 0.000006642 -0.000005812 0.000005746 0.000004108 -0.000001934 -0.000006657 0.000000950 -0.000000660 0.000008818 -0.000003628 0.000006045 -0.000008908 -0.000007346 -0.000002970 0.000002347 -0.000003885 -0.000004345 -0.000002584 0.000005031 0.000002107 -0.000004152 0.000008420 -0.000000436 0.000003804 -0.000004579 -0.000000609 0.000002413 -0.000002412 -0.000000437 -0.000001897 -0.000006097 0.000000935 -0.000000072 -0.000009013 0.000000363 0.000002886 -0.000007063 0.000001807 0.000004161 -0.000007395 -0.000001412 -0.000001718 0.000005997 -0.000001602 -0.000003980 0.000004035 -0.000000228 -0.000001267 0.000004037 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3187,2.2066,1.8185;-4.5766,1.9711,.5605; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H12NO5PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3186,2.2066,1.8185;-4.5766,1.9711,.5605; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenitrothion CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 479 A 462 A 462 736 479 72 72 1523.0191411560 29 29 29 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 -0.0296379513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.942444 0.000000 3.028831 1.630205 0.000000 3.037504 1.598671 2.479543 0.000000 3.036609 1.598288 2.481947 2.481329 0.000000 7.043337 7.297924 6.300994 8.630139 7.767048 0.000000 7.537689 7.330231 6.228554 8.657674 7.392269 2.162884 0.000000 6.685221 6.661084 5.586022 7.993187 6.956517 1.228492 1.230936 0.000000 4.902416 4.842839 3.673988 5.984470 5.601460 2.843869 3.546957 2.498936 0.000000 3.460584 2.665716 1.390503 3.825648 3.272911 4.934236 4.869001 4.196194 2.426287 0.000000 5.408756 5.236419 4.122430 6.535164 5.610063 2.320360 2.315533 1.464857 1.407510 2.732941 0.000000 3.891471 3.594723 2.378702 4.619782 4.526288 4.208432 4.660663 3.741437 1.397632 1.387523 2.378117 0.000000 4.191813 3.389684 2.410255 4.685384 3.361624 4.676282 4.098506 3.712921 2.850281 1.391636 2.406054 2.431572 0.000000 5.130080 4.663950 3.657771 6.010415 4.670681 3.493516 2.730820 2.428962 2.463328 2.379753 1.396411 2.779284 1.384235 0.000000 5.810133 5.998511 4.877938 7.009265 6.947826 2.780116 4.161444 3.022431 1.504910 3.790715 2.583285 2.502572 4.354171 3.867721 0.000000 3.506699 2.670259 3.232799 1.454678 3.885166 9.047250 9.342615 8.552659 6.294299 4.494881 7.108114 4.910027 5.610440 6.838306 7.055475 0.000000 3.519589 2.671164 3.891162 3.270801 1.455258 8.818091 8.436332 8.040807 6.846853 4.627579 6.774399 5.834558 4.579601 5.779696 8.177845 4.628866 0.000000 3.853625 3.661952 2.573477 4.404995 4.880412 4.934745 5.625637 4.641466 2.153993 2.132144 3.373743 1.082882 3.397367 3.861442 2.697200 4.373989 6.171365 0.000000 4.381680 3.323712 2.652413 4.553105 2.795179 5.609212 4.776583 4.584266 3.932014 2.153352 3.397377 3.407948 1.081922 2.156161 5.435537 5.690203 3.905250 4.279857 0.000000 5.915843 5.436946 4.548865 6.804664 5.172315 3.747744 2.437840 2.604998 3.431125 3.370355 2.148274 3.860516 2.145889 1.081504 4.730165 7.744924 6.135098 4.942831 2.497303 0.000000 5.757615 5.912789 4.795966 6.715542 7.042037 3.865343 5.171297 4.068393 2.137387 3.956357 3.444343 2.574605 4.806803 4.589735 1.090935 6.552821 8.305424 2.318756 5.860705 5.543114 0.000000 6.837396 6.889649 5.642931 7.877175 7.735305 2.543274 3.839667 2.856480 2.162617 4.497368 2.840928 3.308335 4.876660 4.184302 1.092085 7.950425 9.003045 3.581446 5.943391 4.903953 1.773940 0.000000 5.842008 6.363061 5.460755 7.471881 7.331121 2.612729 4.414721 3.204577 2.151383 4.371779 3.008080 3.141713 4.867973 4.302863 1.092592 7.505707 8.445189 3.313234 5.931653 5.087936 1.772234 1.757054 0.000000 3.158816 2.963905 3.812882 2.097580 4.272625 9.216500 9.701475 8.832174 6.562338 4.941563 7.424417 5.235345 6.068574 7.233232 7.227546 1.091191 4.808940 4.647520 6.198942 8.149612 6.719011 8.198754 7.529948 0.000000 3.764180 2.938099 2.946557 2.098120 4.292406 8.436501 8.807378 7.982538 5.625705 4.072577 6.561639 4.259620 5.321315 6.451998 6.267736 1.091665 5.277484 3.592058 5.573626 7.424171 5.678812 7.117348 6.793945 1.794690 0.000000 4.512275 3.535064 4.061884 2.036291 4.493278 10.034427 10.238987 9.496998 7.248518 5.387128 8.043589 5.855324 6.446982 7.717024 8.004194 1.088125 5.111932 5.310387 6.430841 8.592833 7.456580 8.854951 8.508804 1.787403 1.786836 0.000000 4.514037 3.535114 4.487451 4.103369 2.035988 9.140293 8.509458 8.267935 7.330677 5.108032 7.074399 6.409411 4.794839 5.930347 8.737848 5.520738 1.088127 6.865111 3.932265 6.113440 8.946720 9.483720 9.045594 5.806975 6.127718 5.919673 0.000000 3.159638 2.957423 4.267617 3.836598 2.097928 8.568581 8.339637 7.889307 6.794354 4.801492 6.699652 5.891071 4.723229 5.780838 8.072938 5.060511 1.091166 6.251052 4.167751 6.113724 8.261314 8.942025 8.200220 5.031722 5.690114 5.672887 1.786889 0.000000 3.805723 2.947839 4.322226 3.013998 2.099185 9.690859 9.394524 8.945510 7.552771 5.281898 7.624491 6.425567 5.435056 6.699530 8.817796 4.262560 1.091468 6.604344 4.812769 7.128079 8.828217 9.680748 9.103548 4.401647 5.081836 4.568107 1.787209 1.794608 0.000000 C9H12NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1101,-.5232,1.8361;-2.3674,.0569,.0003;-1.1317,-.2513,-1.0174;-3.5812,-.5821,-.8207;-2.5795,1.6188,-.2645;4.8669,-.2512,.9109;4.8111,1.4952,-.3639;4.2762,.5148,.1536;2.3462,-1.0454,-.1393;.2047,-.0478,-.692;2.8631,.2638,-.1396;.9852,-1.1655,-.4333;.7336,1.2395,-.6894;2.083,1.3878,-.4187;3.1515,-2.2904,.1184;-3.8347,-2.0145,-.8282;-3.5307,2.4083,.5034;.5222,-2.1439,-.4649;.102,2.0935,-.8949;2.536,2.3698,-.4093;2.5842,-3.1689,-.1923;4.1009,-2.2778,-.4212;3.3875,-2.3877,1.1808;-4.0755,-2.3587,.179;-2.9664,-2.5481,-1.2193;-4.6888,-2.1553,-1.4876;-3.466,3.4156,.0972;-3.2522,2.4097,1.5585;-4.5401,2.0141,.3729; 0.8236294 0.1903196 0.1747601 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= 462 RedAO= T EigKep= 1.71D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.45D-07 NBFU= 461 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= 477 477 477 477 477 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1520.88535810868 -1520.88535810858 0.000000000099 -1520.88535811 2 1.516813666737e+03 -6.632660711472e+03 2.071966332076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324152854 LenY= 11323922934 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. PT212.100S 2024-09-24T21:25:24.000 -88.81973 -77.21772 -19.18469 -19.17386 -19.17263 -19.17184 -19.17169 -14.56656 -10.26703 -10.24450 -10.22965 -10.22952 -10.22246 -10.20687 -10.19613 -10.19463 -10.17140 -7.90771 -6.69785 -5.87215 -5.86432 -5.86424 -4.86038 -4.85973 -4.85805 -1.24918 -1.11969 -1.07343 -1.06949 -1.05329 -0.90152 -0.82094 -0.79944 -0.77102 -0.72741 -0.71732 -0.70853 -0.69306 -0.63584 -0.62944 -0.58462 -0.56583 -0.55503 -0.55035 -0.53965 -0.53183 -0.50253 -0.49350 -0.47685 -0.47277 -0.46355 -0.46175 -0.45507 -0.44190 -0.43124 -0.42586 -0.41254 -0.39952 -0.38602 -0.37414 -0.36802 -0.35413 -0.35181 -0.33833 -0.33413 -0.33279 -0.33099 -0.31692 -0.27746 -0.27467 -0.26082 -0.25955 -0.10658 -0.03573 -0.02289 -0.00362 0.01348 0.01477 0.01794 0.02394 0.02652 0.02868 0.03715 0.04040 0.04807 0.04990 0.05369 0.05704 0.06277 0.06807 0.07089 0.07605 0.07959 0.08500 0.08658 0.08755 0.09587 0.10135 0.10531 0.10970 0.11433 0.11664 0.12056 0.12209 0.12565 0.12832 0.13159 0.13897 0.14198 0.14716 0.15426 0.15726 0.16069 0.16348 0.16729 0.17171 0.17668 0.17844 0.18854 0.19024 0.19229 0.19379 0.20039 0.20496 0.20602 0.20826 0.21405 0.22025 0.22238 0.22674 0.22804 0.23317 0.23418 0.24044 0.24385 0.24443 0.25409 0.25825 0.25944 0.26267 0.26804 0.27264 0.27407 0.28647 0.28920 0.29031 0.29520 0.30050 0.30429 0.30759 0.31090 0.31692 0.31833 0.32527 0.32887 0.33420 0.34007 0.34079 0.35054 0.35339 0.36267 0.36583 0.37089 0.37801 0.38011 0.38890 0.39493 0.39764 0.40779 0.41221 0.42365 0.42442 0.43428 0.44650 0.45066 0.46054 0.46629 0.47954 0.48134 0.51052 0.51328 0.52254 0.52811 0.53693 0.54501 0.55134 0.56022 0.56605 0.57176 0.59079 0.60679 0.60977 0.61634 0.61977 0.62470 0.63681 0.64553 0.65390 0.65574 0.66290 0.67056 0.67485 0.67829 0.68619 0.68849 0.70506 0.71276 0.71710 0.71948 0.72482 0.73708 0.74442 0.77303 0.78375 0.80834 0.82604 0.82947 0.83802 0.84002 0.85284 0.86089 0.86478 0.87664 0.89511 0.90341 0.91023 0.92227 0.92786 0.93146 0.93701 0.94923 0.95834 0.97421 0.98772 0.99479 1.00005 1.01058 1.02077 1.02891 1.03227 1.05085 1.05852 1.06843 1.08113 1.08592 1.09979 1.11024 1.11977 1.14645 1.15284 1.16698 1.17504 1.18549 1.19030 1.20952 1.21668 1.24270 1.25587 1.26770 1.27635 1.31161 1.31495 1.33582 1.34440 1.37021 1.37318 1.40336 1.41350 1.43032 1.44051 1.45066 1.47094 1.48295 1.48558 1.50683 1.52667 1.54228 1.54347 1.55091 1.55414 1.56085 1.57097 1.57319 1.58288 1.59667 1.60378 1.63018 1.63162 1.63800 1.64806 1.66835 1.67207 1.67857 1.69117 1.69659 1.70647 1.71134 1.73454 1.74528 1.76306 1.77436 1.78275 1.79589 1.79909 1.81245 1.82641 1.86021 1.86795 1.88044 1.88744 1.90247 1.91034 1.91405 1.94981 1.95695 1.97485 1.98222 2.00490 2.00955 2.02163 2.02850 2.04466 2.07616 2.10246 2.12444 2.13623 2.16852 2.17496 2.17774 2.19156 2.20409 2.23609 2.25376 2.30737 2.33299 2.37398 2.39331 2.42977 2.44206 2.45462 2.46238 2.47534 2.48264 2.49112 2.49784 2.50820 2.54552 2.55403 2.56314 2.56660 2.59760 2.61749 2.62354 2.64216 2.64325 2.65794 2.67911 2.71210 2.73426 2.74193 2.75679 2.76638 2.76870 2.77247 2.78677 2.81107 2.83157 2.83512 2.84644 2.86611 2.87084 2.87844 2.89177 2.89775 2.90941 2.94079 2.95467 2.98536 3.00715 3.02726 3.03140 3.05259 3.06333 3.08252 3.09181 3.10475 3.13058 3.14865 3.20524 3.22803 3.26723 3.28937 3.30496 3.34556 3.38336 3.39878 3.42063 3.44446 3.52119 3.57416 3.60273 3.62961 3.66172 3.73883 3.77889 3.78297 3.79287 3.80283 3.80912 3.82069 3.86663 3.89564 3.98656 4.00389 4.06883 4.13543 4.15934 4.33086 4.50317 4.70977 4.82244 5.00320 5.01695 5.02258 5.03423 5.04251 5.08490 5.08595 5.09644 5.16206 5.17333 5.42765 5.48165 5.62636 5.71889 6.22861 7.23267 7.96631 13.95311 13.97308 14.00295 17.36802 17.38314 17.48546 23.55913 23.89456 23.90151 23.90660 23.91440 23.96952 24.02246 24.08672 24.16899 35.38543 49.87403 49.87444 49.87798 49.91336 49.97314 163.34673 189.16392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.196104 0.165488 -0.153697 -0.144194 -0.215484 -0.090282 -0.074829 -0.118603 1.272557 -0.764479 -1.231071 0.297679 0.380573 -0.308798 -0.349829 -0.355334 -0.383335 0.172669 0.189736 0.188572 0.166024 0.175224 0.199336 0.200813 0.194878 0.189619 0.191116 0.202327 0.199427 0.00000 -6.9864 -1.3513 -2.2976 7.4776 -133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911 -16.3272 21.8308 -5.5036 -9.8048 -0.7062 6.6911 -289.5442 8.6307 -10.3275 -43.4326 -42.6683 -28.6174 3.7816 2.1506 -6.5706 -12.3096 -6941.6186 -1135.0787 -619.2336 -213.8599 -43.9897 -51.8296 25.8195 54.5196 6.9066 -1070.8438 -1165.5683 -308.4091 110.0205 28.2072 4.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction fenitrothion CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1520.8853581 RMSD=4.120e-09 Dipole=-2.7258099,-0.3984123,-1.0325521 Quadrupole=-12.1375114,14.7310654,-2.593554,-7.2049173,-1.6455154,7.1960932 PG=C01 [X(C9H12N1O5P1S1)] 0 -2.1900243422 -0.7437868625 1.7509656614 0 -2.3992208716 0.0653763399 -0.0024827683 0 -1.1386432285 -0.1180896858 -1.0197591506 0 -3.5930330194 -0.4581928602 -0.9279209575 0 -2.6012070552 1.6493029686 -0.0725050833 0 4.8088636373 -0.393791643 1.0426852159 0 4.78921797 1.5001686968 -0.0016300422 0 4.2392002866 0.4649820855 0.3739665338 0 2.3141452386 -1.0353899776 -0.1624371608 0 0.1895126133 0.035521398 -0.6377837893 0 2.8335266434 0.2605513003 0.0160639636 0 0.9607800062 -1.1100299885 -0.5033287093 0 0.7207773473 1.3092606243 -0.4589048575 0 2.0631338579 1.4149930583 -0.1379593583 0 3.1099823234 -2.3071868337 -0.0444061452 0 -3.8492471033 -1.8767642907 -1.1231050166 0 -3.570091109 2.340219511 0.7651540079 0 0.4967486593 -2.0741220922 -0.6701672373 0 0.0964405169 2.1858047943 -0.5703895194 0 2.5178297332 2.3854837202 0.0071273483 0 2.5489504113 -3.1362735014 -0.4779939706 0 4.0728558408 -2.2314064177 -0.5540944704 0 3.3185777568 -2.539438088 1.002639686 0 -4.11630523 -2.344378936 -0.1740454838 0 -2.9723165369 -2.3611823972 -1.5567677318 0 -4.6864482586 -1.9285056779 -1.8162374164 0 -3.4929401394 3.3905487559 0.4915172915 0 -3.318650204 2.2066288253 1.818516882 0 -4.5766422477 1.9710607673 0.560509191 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H12NO5PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3186,2.2066,1.8185;-4.5766,1.9711,.5605; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenitrothion CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 479 A 462 A 462 736 479 72 72 1523.0191411560 29 29 29 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 -0.0296379513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.942444 0.000000 3.028831 1.630205 0.000000 3.037504 1.598671 2.479543 0.000000 3.036609 1.598288 2.481947 2.481329 0.000000 7.043337 7.297924 6.300994 8.630139 7.767048 0.000000 7.537689 7.330231 6.228554 8.657674 7.392269 2.162884 0.000000 6.685221 6.661084 5.586022 7.993187 6.956517 1.228492 1.230936 0.000000 4.902416 4.842839 3.673988 5.984470 5.601460 2.843869 3.546957 2.498936 0.000000 3.460584 2.665716 1.390503 3.825648 3.272911 4.934236 4.869001 4.196194 2.426287 0.000000 5.408756 5.236419 4.122430 6.535164 5.610063 2.320360 2.315533 1.464857 1.407510 2.732941 0.000000 3.891471 3.594723 2.378702 4.619782 4.526288 4.208432 4.660663 3.741437 1.397632 1.387523 2.378117 0.000000 4.191813 3.389684 2.410255 4.685384 3.361624 4.676282 4.098506 3.712921 2.850281 1.391636 2.406054 2.431572 0.000000 5.130080 4.663950 3.657771 6.010415 4.670681 3.493516 2.730820 2.428962 2.463328 2.379753 1.396411 2.779284 1.384235 0.000000 5.810133 5.998511 4.877938 7.009265 6.947826 2.780116 4.161444 3.022431 1.504910 3.790715 2.583285 2.502572 4.354171 3.867721 0.000000 3.506699 2.670259 3.232799 1.454678 3.885166 9.047250 9.342615 8.552659 6.294299 4.494881 7.108114 4.910027 5.610440 6.838306 7.055475 0.000000 3.519589 2.671164 3.891162 3.270801 1.455258 8.818091 8.436332 8.040807 6.846853 4.627579 6.774399 5.834558 4.579601 5.779696 8.177845 4.628866 0.000000 3.853625 3.661952 2.573477 4.404995 4.880412 4.934745 5.625637 4.641466 2.153993 2.132144 3.373743 1.082882 3.397367 3.861442 2.697200 4.373989 6.171365 0.000000 4.381680 3.323712 2.652413 4.553105 2.795179 5.609212 4.776583 4.584266 3.932014 2.153352 3.397377 3.407948 1.081922 2.156161 5.435537 5.690203 3.905250 4.279857 0.000000 5.915843 5.436946 4.548865 6.804664 5.172315 3.747744 2.437840 2.604998 3.431125 3.370355 2.148274 3.860516 2.145889 1.081504 4.730165 7.744924 6.135098 4.942831 2.497303 0.000000 5.757615 5.912789 4.795966 6.715542 7.042037 3.865343 5.171297 4.068393 2.137387 3.956357 3.444343 2.574605 4.806803 4.589735 1.090935 6.552821 8.305424 2.318756 5.860705 5.543114 0.000000 6.837396 6.889649 5.642931 7.877175 7.735305 2.543274 3.839667 2.856480 2.162617 4.497368 2.840928 3.308335 4.876660 4.184302 1.092085 7.950425 9.003045 3.581446 5.943391 4.903953 1.773940 0.000000 5.842008 6.363061 5.460755 7.471881 7.331121 2.612729 4.414721 3.204577 2.151383 4.371779 3.008080 3.141713 4.867973 4.302863 1.092592 7.505707 8.445189 3.313234 5.931653 5.087936 1.772234 1.757054 0.000000 3.158816 2.963905 3.812882 2.097580 4.272625 9.216500 9.701475 8.832174 6.562338 4.941563 7.424417 5.235345 6.068574 7.233232 7.227546 1.091191 4.808940 4.647520 6.198942 8.149612 6.719011 8.198754 7.529948 0.000000 3.764180 2.938099 2.946557 2.098120 4.292406 8.436501 8.807378 7.982538 5.625705 4.072577 6.561639 4.259620 5.321315 6.451998 6.267736 1.091665 5.277484 3.592058 5.573626 7.424171 5.678812 7.117348 6.793945 1.794690 0.000000 4.512275 3.535064 4.061884 2.036291 4.493278 10.034427 10.238987 9.496998 7.248518 5.387128 8.043589 5.855324 6.446982 7.717024 8.004194 1.088125 5.111932 5.310387 6.430841 8.592833 7.456580 8.854951 8.508804 1.787403 1.786836 0.000000 4.514037 3.535114 4.487451 4.103369 2.035988 9.140293 8.509458 8.267935 7.330677 5.108032 7.074399 6.409411 4.794839 5.930347 8.737848 5.520738 1.088127 6.865111 3.932265 6.113440 8.946720 9.483720 9.045594 5.806975 6.127718 5.919673 0.000000 3.159638 2.957423 4.267617 3.836598 2.097928 8.568581 8.339637 7.889307 6.794354 4.801492 6.699652 5.891071 4.723229 5.780838 8.072938 5.060511 1.091166 6.251052 4.167751 6.113724 8.261314 8.942025 8.200220 5.031722 5.690114 5.672887 1.786889 0.000000 3.805723 2.947839 4.322226 3.013998 2.099185 9.690859 9.394524 8.945510 7.552771 5.281898 7.624491 6.425567 5.435056 6.699530 8.817796 4.262560 1.091468 6.604344 4.812769 7.128079 8.828217 9.680748 9.103548 4.401647 5.081836 4.568107 1.787209 1.794608 0.000000 C9H12NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1101,-.5232,1.8361;-2.3674,.0569,.0003;-1.1317,-.2513,-1.0174;-3.5812,-.5821,-.8207;-2.5795,1.6188,-.2645;4.8669,-.2512,.9109;4.8111,1.4952,-.3639;4.2762,.5148,.1536;2.3462,-1.0454,-.1393;.2047,-.0478,-.692;2.8631,.2638,-.1396;.9852,-1.1655,-.4333;.7336,1.2395,-.6894;2.083,1.3878,-.4187;3.1515,-2.2904,.1184;-3.8347,-2.0145,-.8282;-3.5307,2.4083,.5034;.5222,-2.1439,-.4649;.102,2.0935,-.8949;2.536,2.3698,-.4093;2.5842,-3.1689,-.1923;4.1009,-2.2778,-.4212;3.3875,-2.3877,1.1808;-4.0755,-2.3587,.179;-2.9664,-2.5481,-1.2193;-4.6888,-2.1553,-1.4876;-3.466,3.4156,.0972;-3.2522,2.4097,1.5585;-4.5401,2.0141,.3729; 0.8236294 0.1903196 0.1747601 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= 462 RedAO= T EigKep= 1.71D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.45D-07 NBFU= 461 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= 477 477 477 477 477 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1520.88535810868 -1520.88535811 1 1.516813667131e+03 -6.632660712613e+03 2.071966332823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324152854 LenY= 11323922934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6273 341.81 0.0942 0.000 68 73 -0.24389 69 73 0.11856 70 73 0.25247 71 73 -0.14721 72 73 0.57801 -1520.75205674 2 Singlet-A 3.6975 335.32 0.0034 0.000 68 73 -0.11156 69 73 0.16498 71 73 0.67092 3 Singlet-A 3.7334 332.09 0.0214 0.000 68 73 -0.36179 69 73 0.41794 70 73 0.19488 71 73 -0.12234 72 73 -0.36340 4 Singlet-A 3.8762 319.86 0.0217 0.000 69 73 -0.39574 70 73 0.54503 71 73 0.10684 72 73 -0.15467 5 Singlet-A 4.3005 288.30 0.1826 0.000 67 73 0.11962 68 73 0.51941 69 73 0.32247 70 73 0.29645 6 Singlet-A 4.4816 276.65 0.0204 0.000 65 73 -0.27995 66 73 0.42357 67 73 0.43472 69 73 -0.11316 7 Singlet-A 5.4121 229.09 0.0217 0.000 69 74 0.14376 69 75 0.16790 70 75 -0.10719 71 74 -0.15076 72 74 0.63024 8 Singlet-A 5.4506 227.47 0.0035 0.000 71 74 0.68683 72 74 0.15692 9 Singlet-A 5.5874 221.90 0.0038 0.000 69 74 0.29732 69 75 0.22418 70 74 0.41145 70 75 -0.19429 71 75 0.12784 72 74 -0.24578 72 75 -0.23423 10 Singlet-A 5.6439 219.68 0.0020 0.000 62 73 0.16266 63 73 0.11712 66 73 -0.43873 67 73 0.49089 PT5076S 2024-09-24T21:36:01.000 -88.81973 -77.21772 -19.18469 -19.17386 -19.17263 -19.17184 -19.17169 -14.56656 -10.26703 -10.24450 -10.22965 -10.22952 -10.22246 -10.20687 -10.19613 -10.19463 -10.17140 -7.90771 -6.69785 -5.87215 -5.86432 -5.86424 -4.86038 -4.85973 -4.85805 -1.24918 -1.11969 -1.07343 -1.06949 -1.05329 -0.90152 -0.82094 -0.79944 -0.77102 -0.72741 -0.71732 -0.70853 -0.69306 -0.63584 -0.62944 -0.58462 -0.56583 -0.55503 -0.55035 -0.53965 -0.53183 -0.50253 -0.49350 -0.47685 -0.47277 -0.46355 -0.46175 -0.45507 -0.44190 -0.43124 -0.42586 -0.41254 -0.39952 -0.38602 -0.37414 -0.36802 -0.35413 -0.35181 -0.33833 -0.33413 -0.33279 -0.33099 -0.31692 -0.27746 -0.27467 -0.26082 -0.25955 -0.10658 -0.03573 -0.02289 -0.00362 0.01348 0.01477 0.01794 0.02394 0.02652 0.02868 0.03715 0.04040 0.04807 0.04990 0.05369 0.05704 0.06277 0.06807 0.07089 0.07605 0.07959 0.08500 0.08658 0.08755 0.09587 0.10135 0.10531 0.10970 0.11433 0.11664 0.12056 0.12209 0.12565 0.12832 0.13159 0.13897 0.14198 0.14716 0.15426 0.15726 0.16069 0.16348 0.16729 0.17171 0.17668 0.17844 0.18854 0.19024 0.19229 0.19379 0.20039 0.20496 0.20602 0.20826 0.21405 0.22025 0.22238 0.22674 0.22804 0.23317 0.23418 0.24044 0.24385 0.24443 0.25409 0.25825 0.25944 0.26267 0.26804 0.27264 0.27407 0.28647 0.28920 0.29031 0.29520 0.30050 0.30429 0.30759 0.31090 0.31692 0.31833 0.32527 0.32887 0.33420 0.34007 0.34079 0.35054 0.35339 0.36267 0.36583 0.37089 0.37801 0.38011 0.38890 0.39493 0.39764 0.40779 0.41221 0.42365 0.42442 0.43428 0.44650 0.45066 0.46054 0.46629 0.47954 0.48134 0.51052 0.51328 0.52254 0.52811 0.53693 0.54501 0.55134 0.56022 0.56605 0.57176 0.59079 0.60679 0.60977 0.61634 0.61977 0.62470 0.63681 0.64553 0.65390 0.65574 0.66290 0.67056 0.67485 0.67829 0.68619 0.68849 0.70506 0.71276 0.71710 0.71948 0.72482 0.73708 0.74442 0.77303 0.78375 0.80834 0.82604 0.82947 0.83802 0.84002 0.85284 0.86089 0.86478 0.87664 0.89511 0.90341 0.91023 0.92227 0.92786 0.93146 0.93701 0.94923 0.95834 0.97421 0.98772 0.99479 1.00005 1.01058 1.02077 1.02891 1.03227 1.05085 1.05852 1.06843 1.08113 1.08592 1.09979 1.11024 1.11977 1.14645 1.15284 1.16698 1.17504 1.18549 1.19030 1.20952 1.21668 1.24270 1.25587 1.26770 1.27635 1.31161 1.31495 1.33582 1.34440 1.37021 1.37318 1.40336 1.41350 1.43032 1.44051 1.45066 1.47094 1.48295 1.48558 1.50683 1.52667 1.54228 1.54347 1.55091 1.55414 1.56085 1.57097 1.57319 1.58288 1.59667 1.60378 1.63018 1.63162 1.63800 1.64806 1.66835 1.67207 1.67857 1.69117 1.69659 1.70647 1.71134 1.73454 1.74528 1.76306 1.77436 1.78275 1.79589 1.79909 1.81245 1.82641 1.86021 1.86795 1.88044 1.88744 1.90247 1.91034 1.91405 1.94981 1.95695 1.97485 1.98222 2.00490 2.00955 2.02163 2.02850 2.04466 2.07616 2.10246 2.12444 2.13623 2.16852 2.17496 2.17774 2.19156 2.20409 2.23609 2.25376 2.30737 2.33299 2.37398 2.39331 2.42977 2.44206 2.45462 2.46238 2.47534 2.48264 2.49112 2.49784 2.50820 2.54552 2.55403 2.56314 2.56660 2.59760 2.61749 2.62354 2.64216 2.64325 2.65794 2.67911 2.71210 2.73426 2.74193 2.75679 2.76638 2.76870 2.77247 2.78677 2.81107 2.83157 2.83512 2.84644 2.86611 2.87084 2.87844 2.89177 2.89775 2.90941 2.94079 2.95467 2.98536 3.00715 3.02726 3.03140 3.05259 3.06333 3.08252 3.09181 3.10475 3.13058 3.14865 3.20524 3.22803 3.26723 3.28937 3.30496 3.34556 3.38336 3.39878 3.42063 3.44446 3.52119 3.57416 3.60273 3.62961 3.66172 3.73883 3.77889 3.78297 3.79287 3.80283 3.80912 3.82069 3.86663 3.89564 3.98656 4.00389 4.06883 4.13543 4.15934 4.33086 4.50317 4.70977 4.82244 5.00320 5.01695 5.02258 5.03423 5.04251 5.08490 5.08595 5.09644 5.16206 5.17333 5.42765 5.48165 5.62636 5.71889 6.22861 7.23267 7.96631 13.95311 13.97308 14.00295 17.36802 17.38314 17.48546 23.55913 23.89456 23.90151 23.90660 23.91440 23.96952 24.02246 24.08672 24.16899 35.38543 49.87403 49.87444 49.87798 49.91336 49.97314 163.34673 189.16392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.196104 0.165488 -0.153696 -0.144194 -0.215484 -0.090282 -0.074829 -0.118604 1.272557 -0.764478 -1.231071 0.297679 0.380573 -0.308798 -0.349829 -0.355334 -0.383335 0.172669 0.189736 0.188572 0.166024 0.175224 0.199336 0.200813 0.194878 0.189619 0.191116 0.202327 0.199427 0.00000 -6.9864 -1.3513 -2.2976 7.4776 -133.7834 -95.6253 -122.9598 -9.8048 -0.7062 6.6911 -16.3272 21.8308 -5.5036 -9.8048 -0.7062 6.6911 -289.5442 8.6307 -10.3275 -43.4326 -42.6683 -28.6174 3.7816 2.1506 -6.5706 -12.3096 -6941.6186 -1135.0787 -619.2336 -213.8598 -43.9898 -51.8296 25.8195 54.5196 6.9066 -1070.8438 -1165.5683 -308.4091 110.0205 28.2072 4.5367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum fenitrothion CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1520.8853581 RMSD=8.953e-09 PG=C01 [X(C9H12N1O5P1S1)] 0 -2.1900243422 -0.7437868625 1.7509656614 0 -2.3992208716 0.0653763399 -0.0024827683 0 -1.1386432285 -0.1180896858 -1.0197591506 0 -3.5930330194 -0.4581928602 -0.9279209575 0 -2.6012070552 1.6493029686 -0.0725050833 0 4.8088636373 -0.393791643 1.0426852159 0 4.78921797 1.5001686968 -0.0016300422 0 4.2392002866 0.4649820855 0.3739665338 0 2.3141452386 -1.0353899776 -0.1624371608 0 0.1895126133 0.035521398 -0.6377837893 0 2.8335266434 0.2605513003 0.0160639636 0 0.9607800062 -1.1100299885 -0.5033287093 0 0.7207773473 1.3092606243 -0.4589048575 0 2.0631338579 1.4149930583 -0.1379593583 0 3.1099823234 -2.3071868337 -0.0444061452 0 -3.8492471033 -1.8767642907 -1.1231050166 0 -3.570091109 2.340219511 0.7651540079 0 0.4967486593 -2.0741220922 -0.6701672373 0 0.0964405169 2.1858047943 -0.5703895194 0 2.5178297332 2.3854837202 0.0071273483 0 2.5489504113 -3.1362735014 -0.4779939706 0 4.0728558408 -2.2314064177 -0.5540944704 0 3.3185777568 -2.539438088 1.002639686 0 -4.11630523 -2.344378936 -0.1740454838 0 -2.9723165369 -2.3611823972 -1.5567677318 0 -4.6864482586 -1.9285056779 -1.8162374164 0 -3.4929401394 3.3905487559 0.4915172915 0 -3.318650204 2.2066288253 1.818516882 0 -4.5766422477 1.9710607673 0.560509191 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H12NO5PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.19,-.7438,1.751;-2.3992,.0654,-.0025;-1.1386,-.1181,-1.0198;-3.593,-.4582,-.9279;-2.6012,1.6493,-.0725;4.8089,-.3938,1.0427;4.7892,1.5002,-.0016;4.2392,.465,.374;2.3141,-1.0354,-.1624;.1895,.0355,-.6378;2.8335,.2606,.0161;.9608,-1.11,-.5033;.7208,1.3093,-.4589;2.0631,1.415,-.138;3.11,-2.3072,-.0444;-3.8492,-1.8768,-1.1231;-3.5701,2.3402,.7652;.4967,-2.0741,-.6702;.0964,2.1858,-.5704;2.5178,2.3855,.0071;2.549,-3.1363,-.478;4.0729,-2.2314,-.5541;3.3186,-2.5394,1.0026;-4.1163,-2.3444,-.174;-2.9723,-2.3612,-1.5568;-4.6864,-1.9285,-1.8162;-3.4929,3.3905,.4915;-3.3186,2.2066,1.8185;-4.5766,1.9711,.5605; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenitrothion CONF11 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 889 A 787 A 787 1146 889 72 72 1523.0191411560 29 29 29 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 -0.0296379513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.942444 0.000000 3.028831 1.630205 0.000000 3.037504 1.598671 2.479543 0.000000 3.036609 1.598288 2.481947 2.481329 0.000000 7.043337 7.297924 6.300994 8.630139 7.767048 0.000000 7.537689 7.330231 6.228554 8.657674 7.392269 2.162884 0.000000 6.685221 6.661084 5.586022 7.993187 6.956517 1.228492 1.230936 0.000000 4.902416 4.842839 3.673988 5.984470 5.601460 2.843869 3.546957 2.498936 0.000000 3.460584 2.665716 1.390503 3.825648 3.272911 4.934236 4.869001 4.196194 2.426287 0.000000 5.408756 5.236419 4.122430 6.535164 5.610063 2.320360 2.315533 1.464857 1.407510 2.732941 0.000000 3.891471 3.594723 2.378702 4.619782 4.526288 4.208432 4.660663 3.741437 1.397632 1.387523 2.378117 0.000000 4.191813 3.389684 2.410255 4.685384 3.361624 4.676282 4.098506 3.712921 2.850281 1.391636 2.406054 2.431572 0.000000 5.130080 4.663950 3.657771 6.010415 4.670681 3.493516 2.730820 2.428962 2.463328 2.379753 1.396411 2.779284 1.384235 0.000000 5.810133 5.998511 4.877938 7.009265 6.947826 2.780116 4.161444 3.022431 1.504910 3.790715 2.583285 2.502572 4.354171 3.867721 0.000000 3.506699 2.670259 3.232799 1.454678 3.885166 9.047250 9.342615 8.552659 6.294299 4.494881 7.108114 4.910027 5.610440 6.838306 7.055475 0.000000 3.519589 2.671164 3.891162 3.270801 1.455258 8.818091 8.436332 8.040807 6.846853 4.627579 6.774399 5.834558 4.579601 5.779696 8.177845 4.628866 0.000000 3.853625 3.661952 2.573477 4.404995 4.880412 4.934745 5.625637 4.641466 2.153993 2.132144 3.373743 1.082882 3.397367 3.861442 2.697200 4.373989 6.171365 0.000000 4.381680 3.323712 2.652413 4.553105 2.795179 5.609212 4.776583 4.584266 3.932014 2.153352 3.397377 3.407948 1.081922 2.156161 5.435537 5.690203 3.905250 4.279857 0.000000 5.915843 5.436946 4.548865 6.804664 5.172315 3.747744 2.437840 2.604998 3.431125 3.370355 2.148274 3.860516 2.145889 1.081504 4.730165 7.744924 6.135098 4.942831 2.497303 0.000000 5.757615 5.912789 4.795966 6.715542 7.042037 3.865343 5.171297 4.068393 2.137387 3.956357 3.444343 2.574605 4.806803 4.589735 1.090935 6.552821 8.305424 2.318756 5.860705 5.543114 0.000000 6.837396 6.889649 5.642931 7.877175 7.735305 2.543274 3.839667 2.856480 2.162617 4.497368 2.840928 3.308335 4.876660 4.184302 1.092085 7.950425 9.003045 3.581446 5.943391 4.903953 1.773940 0.000000 5.842008 6.363061 5.460755 7.471881 7.331121 2.612729 4.414721 3.204577 2.151383 4.371779 3.008080 3.141713 4.867973 4.302863 1.092592 7.505707 8.445189 3.313234 5.931653 5.087936 1.772234 1.757054 0.000000 3.158816 2.963905 3.812882 2.097580 4.272625 9.216500 9.701475 8.832174 6.562338 4.941563 7.424417 5.235345 6.068574 7.233232 7.227546 1.091191 4.808940 4.647520 6.198942 8.149612 6.719011 8.198754 7.529948 0.000000 3.764180 2.938099 2.946557 2.098120 4.292406 8.436501 8.807378 7.982538 5.625705 4.072577 6.561639 4.259620 5.321315 6.451998 6.267736 1.091665 5.277484 3.592058 5.573626 7.424171 5.678812 7.117348 6.793945 1.794690 0.000000 4.512275 3.535064 4.061884 2.036291 4.493278 10.034427 10.238987 9.496998 7.248518 5.387128 8.043589 5.855324 6.446982 7.717024 8.004194 1.088125 5.111932 5.310387 6.430841 8.592833 7.456580 8.854951 8.508804 1.787403 1.786836 0.000000 4.514037 3.535114 4.487451 4.103369 2.035988 9.140293 8.509458 8.267935 7.330677 5.108032 7.074399 6.409411 4.794839 5.930347 8.737848 5.520738 1.088127 6.865111 3.932265 6.113440 8.946720 9.483720 9.045594 5.806975 6.127718 5.919673 0.000000 3.159638 2.957423 4.267617 3.836598 2.097928 8.568581 8.339637 7.889307 6.794354 4.801492 6.699652 5.891071 4.723229 5.780838 8.072938 5.060511 1.091166 6.251052 4.167751 6.113724 8.261314 8.942025 8.200220 5.031722 5.690114 5.672887 1.786889 0.000000 3.805723 2.947839 4.322226 3.013998 2.099185 9.690859 9.394524 8.945510 7.552771 5.281898 7.624491 6.425567 5.435056 6.699530 8.817796 4.262560 1.091468 6.604344 4.812769 7.128079 8.828217 9.680748 9.103548 4.401647 5.081836 4.568107 1.787209 1.794608 0.000000 C9H12NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.1387609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;8;3;4;5;6;7;2;1;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1101,-.5232,1.8361;-2.3674,.0569,.0003;-1.1317,-.2513,-1.0174;-3.5812,-.5821,-.8207;-2.5795,1.6188,-.2645;4.8669,-.2512,.9109;4.8111,1.4952,-.3639;4.2762,.5148,.1536;2.3462,-1.0454,-.1393;.2047,-.0478,-.692;2.8631,.2638,-.1396;.9852,-1.1655,-.4333;.7336,1.2395,-.6894;2.083,1.3878,-.4187;3.1515,-2.2904,.1184;-3.8347,-2.0145,-.8282;-3.5307,2.4083,.5034;.5222,-2.1439,-.4649;.102,2.0935,-.8949;2.536,2.3698,-.4093;2.5842,-3.1689,-.1923;4.1009,-2.2778,-.4212;3.3875,-2.3877,1.1808;-4.0755,-2.3587,.179;-2.9664,-2.5481,-1.2193;-4.6888,-2.1553,-1.4876;-3.466,3.4156,.0972;-3.2522,2.4097,1.5585;-4.5401,2.0141,.3729; 0.8236294 0.1903196 0.1747601 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= 787 RedAO= T EigKep= 1.16D-06 NBF= 787 NBsUse= 785 1.00D-06 EigRej= 8.66D-07 NBFU= 785 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= 878 878 878 878 878 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1520.88884245564 -1520.97705135617 -0.088208900530 -1520.97464366919 0.002407686978 -1520.97939585037 -0.004752181186 -1520.97944511125 -0.000049260880 -1520.97945356202 -0.000008450769 -1520.97945450700 -0.000000944982 -1520.97945454693 -0.000000039923 -1520.97945456046 -0.000000013528 -1520.97945456091 -0.000000000459 -1520.97945456096 -0.000000000044 -1520.97945456095 0.000000000005 -1520.97945456 12 1.516419924468e+03 -6.633055507109e+03 2.072660773529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323024966 LenY= 11322233756 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. PT5368.700S 2024-09-24T21:47:15.000 -88.81592 -77.20154 -19.18255 -19.17216 -19.17096 -19.16953 -19.16933 -14.56373 -10.26415 -10.24162 -10.22675 -10.22662 -10.22041 -10.20454 -10.19355 -10.19210 -10.16964 -7.90339 -6.67774 -5.86683 -5.86063 -5.86056 -4.84078 -4.84001 -4.83818 -1.24291 -1.11148 -1.06792 -1.06314 -1.04693 -0.89811 -0.81679 -0.79697 -0.76342 -0.72396 -0.71119 -0.70497 -0.69009 -0.63304 -0.62569 -0.58149 -0.56326 -0.55209 -0.54594 -0.53729 -0.52754 -0.49979 -0.49066 -0.47452 -0.47107 -0.46169 -0.45976 -0.45324 -0.43971 -0.42994 -0.42361 -0.40962 -0.39785 -0.38438 -0.37279 -0.36579 -0.35221 -0.34973 -0.33670 -0.33288 -0.33090 -0.32910 -0.31566 -0.27621 -0.27312 -0.25933 -0.25807 -0.10407 -0.03528 -0.02089 -0.00314 0.01283 0.01378 0.01896 0.02327 0.02590 0.02804 0.03562 0.03887 0.04697 0.04896 0.05259 0.05525 0.06107 0.06629 0.06919 0.07671 0.07827 0.08342 0.08463 0.08568 0.09355 0.09989 0.10315 0.10815 0.11194 0.11387 0.11711 0.11997 0.12311 0.12756 0.12841 0.13513 0.13815 0.14457 0.15060 0.15425 0.15650 0.16083 0.16327 0.16787 0.17164 0.17430 0.18167 0.18392 0.18582 0.18843 0.19373 0.19678 0.19923 0.20197 0.20701 0.21284 0.21475 0.21854 0.22037 0.22463 0.22755 0.23094 0.23552 0.23791 0.24262 0.24691 0.24844 0.25343 0.25561 0.25939 0.26289 0.27108 0.27263 0.27914 0.28304 0.28494 0.28881 0.28995 0.29445 0.29677 0.29923 0.30726 0.31166 0.31627 0.31739 0.32127 0.32467 0.32521 0.33240 0.33769 0.34079 0.34145 0.34501 0.35045 0.35185 0.35587 0.36585 0.36988 0.37131 0.37406 0.38400 0.38534 0.39029 0.39889 0.40134 0.40881 0.41252 0.42125 0.42246 0.42912 0.43394 0.43667 0.44522 0.45019 0.45619 0.46316 0.46470 0.46919 0.47136 0.47928 0.48054 0.48647 0.49636 0.50246 0.50647 0.51324 0.51781 0.52184 0.52822 0.53607 0.54223 0.54539 0.55156 0.55941 0.56031 0.56842 0.57774 0.58167 0.58738 0.58961 0.59024 0.60112 0.61080 0.61283 0.61797 0.62468 0.62762 0.63095 0.64229 0.65023 0.65573 0.65969 0.66495 0.67054 0.67997 0.68089 0.68806 0.68901 0.69709 0.70940 0.71448 0.71656 0.72069 0.72426 0.72595 0.74523 0.74828 0.75160 0.76568 0.76799 0.77290 0.77988 0.78049 0.79213 0.79952 0.80396 0.81790 0.82453 0.83139 0.83956 0.84365 0.84602 0.85687 0.86125 0.86852 0.87167 0.87904 0.89037 0.90018 0.91042 0.91443 0.92220 0.93948 0.94723 0.95148 0.95555 0.96156 0.96950 0.97309 0.97946 0.98328 0.99314 1.00242 1.00480 1.01043 1.01269 1.01738 1.02866 1.03142 1.04374 1.05158 1.06000 1.06278 1.06761 1.06923 1.07637 1.08178 1.08842 1.10037 1.10164 1.11237 1.11536 1.11843 1.12277 1.12666 1.13423 1.13675 1.14232 1.15579 1.16018 1.16211 1.17022 1.17240 1.17932 1.18443 1.18761 1.19607 1.19694 1.20337 1.20523 1.21119 1.22263 1.22627 1.23449 1.23865 1.24254 1.24529 1.24869 1.26604 1.26725 1.27475 1.28519 1.29011 1.29697 1.30360 1.30682 1.31004 1.32494 1.33879 1.34064 1.34417 1.34735 1.34954 1.35967 1.36307 1.36800 1.38171 1.38216 1.38617 1.39386 1.40336 1.41284 1.42318 1.43084 1.43336 1.43934 1.45201 1.46271 1.46866 1.47401 1.48026 1.48443 1.48664 1.51282 1.51554 1.52001 1.53245 1.53713 1.53845 1.54699 1.55502 1.57160 1.58155 1.58772 1.59631 1.59752 1.61386 1.62785 1.65125 1.67454 1.68062 1.69152 1.69821 1.71328 1.72867 1.73366 1.74969 1.75064 1.76738 1.77586 1.78827 1.80658 1.81822 1.83012 1.83311 1.84395 1.85509 1.86653 1.88889 1.89220 1.90374 1.91310 1.92187 1.93148 1.95362 1.95582 1.96809 1.97104 1.97721 1.98522 1.99543 2.00547 2.01531 2.03819 2.05214 2.05662 2.05887 2.07844 2.08349 2.08514 2.09873 2.10140 2.10927 2.12455 2.13315 2.15840 2.17589 2.18831 2.19549 2.21733 2.24346 2.25237 2.26026 2.26915 2.27682 2.29921 2.30568 2.32509 2.34492 2.35371 2.36432 2.37196 2.39720 2.41013 2.41684 2.43247 2.45159 2.46358 2.47157 2.49271 2.51009 2.52398 2.54010 2.57083 2.58361 2.62741 2.62848 2.65195 2.68840 2.69395 2.70835 2.72883 2.74756 2.77372 2.77908 2.80006 2.80129 2.81179 2.81815 2.82784 2.83337 2.86591 2.87828 2.89473 2.90121 2.91720 2.92005 2.93147 2.93615 2.94038 2.94627 2.95094 2.96595 2.98330 2.99311 3.01452 3.01879 3.02854 3.03874 3.05487 3.06003 3.07073 3.08199 3.09870 3.11095 3.12546 3.14725 3.17202 3.20622 3.21275 3.22581 3.23863 3.24708 3.28391 3.28621 3.29068 3.29215 3.30771 3.31167 3.31676 3.33049 3.33583 3.35277 3.35833 3.37162 3.37394 3.38131 3.39741 3.40050 3.40984 3.43445 3.45297 3.47425 3.49262 3.50241 3.51197 3.51918 3.53693 3.53899 3.54682 3.55241 3.56437 3.57830 3.58830 3.59383 3.59869 3.60569 3.61218 3.62282 3.62771 3.64001 3.67274 3.68458 3.69494 3.70223 3.71477 3.74198 3.75490 3.77243 3.78756 3.78816 3.79848 3.80891 3.83018 3.84904 3.85343 3.87031 3.91443 3.91843 3.92447 3.93861 3.94872 4.00103 4.02560 4.05619 4.07634 4.10533 4.11120 4.15218 4.16169 4.16854 4.18652 4.20649 4.22794 4.23165 4.23869 4.24678 4.25643 4.26479 4.26702 4.29034 4.29283 4.29416 4.29575 4.32734 4.33355 4.34783 4.36081 4.38565 4.39031 4.39594 4.40418 4.42161 4.43480 4.44203 4.45184 4.45902 4.46835 4.47413 4.48829 4.49198 4.49524 4.50613 4.52342 4.53239 4.54269 4.57714 4.61467 4.64730 4.69511 4.71871 4.72448 4.73158 4.74133 4.75105 4.76597 4.79571 4.80912 4.83326 4.85444 4.86114 4.86490 4.94287 4.95770 5.01641 5.02211 5.03654 5.04431 5.06014 5.07505 5.07874 5.10858 5.11338 5.14055 5.14802 5.18302 5.19217 5.19924 5.22332 5.22741 5.24227 5.25910 5.28787 5.30634 5.35695 5.39147 5.40838 5.41535 5.41828 5.45518 5.46575 5.47779 5.49877 5.51931 5.54190 5.55478 5.57885 5.59970 5.60352 5.61325 5.62242 5.66314 5.66530 5.68549 5.71570 5.76465 5.78198 5.79546 5.80466 5.81562 5.81895 5.82241 5.82821 5.86989 5.89322 5.91337 5.92849 5.94160 6.00901 6.11854 6.23179 6.28662 6.31834 6.34477 6.35695 6.36451 6.41576 6.43315 6.62924 6.71099 6.96343 7.10419 7.12731 7.13804 7.15059 7.19149 7.22973 7.26365 7.26817 7.27935 7.32277 7.32532 7.32956 7.33759 7.34468 7.36234 7.38262 7.41560 7.47029 7.50598 7.54587 7.57139 7.63993 7.65448 7.67667 7.78168 7.80619 7.84658 7.91373 7.92035 7.92453 7.92930 7.93841 7.98437 8.00996 8.02529 8.08418 8.09854 8.11166 8.11205 8.16050 8.20550 8.26646 8.30298 8.32384 8.37081 8.47663 8.57548 8.68293 9.35799 10.33935 10.39164 10.71768 11.19705 11.21084 14.23604 14.24329 14.29653 14.30645 14.33492 14.34437 14.37042 14.38642 14.38910 14.39384 14.41309 14.42005 14.43151 14.47277 14.47870 14.58187 14.58781 14.59057 14.66265 14.67328 14.77444 14.79401 14.85474 14.87866 14.89594 14.96841 15.01911 15.40986 17.51767 17.52193 17.76794 24.07237 24.25406 24.26198 24.44767 24.94760 24.97744 25.33580 25.42743 25.77828 36.12037 50.13201 50.13944 50.21561 50.31142 50.49009 164.37152 189.33450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.636886 1.004904 -0.757300 -0.568714 -0.522384 -0.445567 -0.460967 -0.011378 0.596719 0.602358 0.236765 -0.511745 0.123924 -0.153532 -0.388797 -0.092800 -0.115774 0.162384 0.176971 0.177602 0.150247 0.177088 0.190302 0.184849 0.181034 0.168277 0.166938 0.185544 0.179938 -0.00000 -6.9304 -1.2404 -2.5267 7.4802 -132.6888 -95.5322 -121.8505 -9.8362 0.0342 6.3734 -15.9983 21.1583 -5.1600 -9.8362 0.0342 6.3734 -285.4849 9.8941 -11.2845 -41.8436 -41.1287 -29.8699 3.0977 2.1402 -6.9546 -12.0043 -6883.2236 -1139.3932 -616.7866 -208.1739 -32.4311 -50.3405 24.0789 56.3851 6.9680 -1070.9577 -1156.6448 -308.0955 103.4654 28.1009 4.2867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-24T00:00:00.000 0 Single Point fenitrothionCONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1520.9794546 RMSD=7.476e-09 Dipole=-2.7013946,-0.3438479,-1.1158806 Quadrupole=-11.921142,14.3035003,-2.3823583,-7.293085,-1.1033221,6.8673943 PG=C01 [X(C9H12N1O5P1S1)] 0 -2.1900243422 -0.7437868625 1.7509656614 0 -2.3992208716 0.0653763399 -0.0024827683 0 -1.1386432285 -0.1180896858 -1.0197591506 0 -3.5930330194 -0.4581928602 -0.9279209575 0 -2.6012070552 1.6493029686 -0.0725050833 0 4.8088636373 -0.393791643 1.0426852159 0 4.78921797 1.5001686968 -0.0016300422 0 4.2392002866 0.4649820855 0.3739665338 0 2.3141452386 -1.0353899776 -0.1624371608 0 0.1895126133 0.035521398 -0.6377837893 0 2.8335266434 0.2605513003 0.0160639636 0 0.9607800062 -1.1100299885 -0.5033287093 0 0.7207773473 1.3092606243 -0.4589048575 0 2.0631338579 1.4149930583 -0.1379593583 0 3.1099823234 -2.3071868337 -0.0444061452 0 -3.8492471033 -1.8767642907 -1.1231050166 0 -3.570091109 2.340219511 0.7651540079 0 0.4967486593 -2.0741220922 -0.6701672373 0 0.0964405169 2.1858047943 -0.5703895194 0 2.5178297332 2.3854837202 0.0071273483 0 2.5489504113 -3.1362735014 -0.4779939706 0 4.0728558408 -2.2314064177 -0.5540944704 0 3.3185777568 -2.539438088 1.002639686 0 -4.11630523 -2.344378936 -0.1740454838 0 -2.9723165369 -2.3611823972 -1.5567677318 0 -4.6864482586 -1.9285056779 -1.8162374164 0 -3.4929401394 3.3905487559 0.4915172915 0 -3.318650204 2.2066288253 1.818516882 0 -4.5766422477 1.9710607673 0.560509191