Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Monocrotophos CONF32 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8071,-.1799,.2623;-.6968,-1.2225,-.2587;-1.5539,1.1598,-.5612;-3.0422,-.8528,-.4655;-1.8685,.007,1.725;3.423,-.4244,.8254;3.4102,.8641,-1.0147;.6124,-1.102,.1927;1.4088,-.2611,-.4713;.9046,-1.9824,1.3513;2.8215,.0254,-.1461;-1.1034,2.3583,.0849;-4.3541,-.3077,-.2622;4.7848,1.2753,-.8775;.9904,.2674,-1.3207;.5114,-1.5409,2.2705;1.9674,-2.1477,1.4839;.4087,-2.9446,1.2181;2.894,1.1865,-1.8166;-1.0138,3.1122,-.6935;-.1308,2.2202,.5568;-1.8215,2.7016,.8293;-4.4117,.7266,-.6036;-4.6449,-.3609,.7871;-5.0379,-.9124,-.8517;4.9955,2.0348,-1.6259;5.4793,.4462,-1.0281;4.9774,1.7066,.1056; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245992/Gau-2302426.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245992/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Monocrotophos CONF32 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6097 1.5927 1.5837 1.4759 1.3901 1.4342 1.4351 1.228 1.3433 1.4414 1.0067 1.335 1.4842 1.4777 1.0844 1.0929 1.0837 1.0906 1.0873 1.0899 1.0897 1.0907 1.0901 1.0866 1.0869 1.092 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.5321 96.5438 115.561 104.1096 114.3632 118.4784 119.2339 121.326 119.1048 122.3116 119.3576 118.2641 117.0604 112.7976 130.1257 125.6614 117.8049 116.5324 110.2462 112.2751 109.7871 108.1488 107.1904 109.0454 121.7099 124.8439 113.4368 106.4259 111.6809 111.3478 108.9214 108.9604 109.4055 111.3549 111.2031 106.6801 109.4808 108.9414 109.0977 108.5809 112.1357 111.5278 108.1987 108.0695 108.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 77.2532 -176.0949 -50.1583 -113.7326 145.2083 14.3985 177.1469 -74.9895 53.3456 -85.7443 95.5722 -179.9029 61.3457 -61.2882 60.9605 -61.4345 179.7107 0.9175 179.8565 177.8944 -3.1666 -173.6302 66.8678 -54.6587 9.3613 -110.1407 128.3328 179.1405 -0.4236 -2.4468 177.9891 -79.0165 160.329 38.854 102.5168 -18.1376 -139.6127 -4.0757 177.024 175.4933 -3.4069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1123.0577962908 28 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= 400 RedAO= T EigKep= 4.08D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00137 0.00189 0.00367 0.01209 0.01466 0.01811 0.01960 0.02066 0.02289 0.02416 0.02811 0.02934 0.03264 0.06267 0.07323 0.07500 0.07735 0.07771 0.10139 0.10186 0.10709 0.10715 0.11975 0.13569 0.14131 0.15448 0.15826 0.15900 0.15975 0.15989 0.15998 0.16001 0.16006 0.16028 0.16050 0.16051 0.16103 0.16365 0.16463 0.17706 0.21199 0.22264 0.22530 0.23021 0.24619 0.24681 0.25627 0.25856 0.27010 0.32009 0.34419 0.34439 0.34587 0.34717 0.34737 0.34775 0.34812 0.34843 0.35000 0.35142 0.35190 0.35234 0.35434 0.35567 0.36532 0.39059 0.40364 0.41527 0.45574 0.46606 0.51771 0.53604 0.55758 0.57986 0.61644 0.84462 0.92130 -1.03632165e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.04676 3.02451 3.00116 2.80748 2.66797 2.75181 2.75296 2.34397 2.55780 2.74893 1.90753 2.52867 2.80498 2.80098 2.04967 2.06940 2.05255 2.06955 2.05701 2.06138 2.06077 2.06339 2.06206 2.05564 2.05886 2.06626 2.06582 1.85616 1.69379 2.01758 1.81753 1.98572 2.05854 2.13139 2.12678 2.09119 2.12918 2.08382 2.07004 2.03807 1.95339 2.29061 2.19502 2.04645 2.04171 1.90837 1.94339 1.90320 1.91779 1.87179 1.91782 2.11481 2.18051 1.98786 1.84037 1.92937 1.92141 1.92133 1.92347 1.92627 1.92214 1.92230 1.84222 1.93150 1.92102 1.92279 1.89401 1.93726 1.93578 1.90302 1.90311 1.89020 1.22584 3.09373 -0.99646 -1.91081 2.59436 0.33033 3.09314 -1.28967 0.92988 -1.45700 1.72970 3.10445 1.02841 -1.10431 1.04883 -1.08625 3.12180 0.00711 -3.13731 3.13011 -0.01431 -3.13257 1.05971 -1.04245 0.02747 -2.06343 2.11760 -3.11086 0.03577 -0.02493 3.12171 -1.07943 3.08124 0.96214 2.11573 -0.00680 -2.12589 0.01080 -3.12783 -3.13582 0.00873 -0.00002 0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00006 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00022 -0.00023 -0.00022 0.00004 0.00003 0.00003 0.00007 0.00008 -0.00010 -0.00009 -0.00010 -0.00009 -0.00010 -0.00009 0.00003 0.00002 -0.00005 -0.00006 0.00017 0.00017 0.00016 0.00026 0.00025 0.00025 -0.00000 0.00001 -0.00001 0.00001 0.00007 0.00005 0.00008 0.00007 0.00006 0.00009 0.00017 0.00018 0.00015 0.00016 -0.00003 0.00002 0.00007 -0.00001 -0.00003 -0.00006 -0.00004 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00005 0.00006 0.00008 0.00013 0.00012 0.00011 0.00023 0.00027 -0.00019 -0.00020 -0.00019 0.00012 0.00012 0.00012 0.00002 0.00007 -0.00017 -0.00011 -0.00009 -0.00010 -0.00009 0.00010 0.00009 0.00010 -0.00003 -0.00003 -0.00008 -0.00008 0.00016 0.00014 0.00016 0.00021 0.00019 0.00021 -0.00024 -0.00031 -0.00025 -0.00031 -0.00005 0.00004 0.00009 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00006 0.00000 -0.00009 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00017 -0.00017 -0.00014 0.00017 0.00016 0.00014 0.00030 0.00035 -0.00029 -0.00029 -0.00029 0.00003 0.00002 0.00002 0.00005 0.00010 -0.00023 -0.00018 0.00008 0.00007 0.00007 0.00035 0.00034 0.00035 -0.00003 -0.00001 -0.00009 -0.00007 0.00023 0.00020 0.00024 0.00028 0.00025 0.00029 -0.00008 -0.00013 -0.00010 -0.00015 3.04672 3.02454 3.00124 2.80746 2.66795 2.75176 2.75293 2.34395 2.55783 2.74893 1.90753 2.52867 2.80499 2.80099 2.04967 2.06940 2.05255 2.06956 2.05701 2.06139 2.06078 2.06340 2.06207 2.05565 2.05887 2.06627 2.06582 1.85615 1.69380 2.01761 1.81752 1.98572 2.05852 2.13145 2.12679 2.09110 2.12917 2.08382 2.07005 2.03810 1.95337 2.29059 2.19501 2.04646 2.04171 1.90838 1.94339 1.90319 1.91781 1.87181 1.91780 2.11481 2.18052 1.98785 1.84039 1.92940 1.92143 1.92131 1.92345 1.92625 1.92216 1.92232 1.84224 1.93149 1.92100 1.92277 1.89402 1.93728 1.93578 1.90302 1.90310 1.89019 1.22586 3.09373 -0.99646 -1.91098 2.59419 0.33019 3.09331 -1.28952 0.93002 -1.45669 1.73005 3.10416 1.02812 -1.10460 1.04886 -1.08623 3.12182 0.00716 -3.13722 3.12989 -0.01449 -3.13249 1.05978 -1.04237 0.02783 -2.06309 2.11794 -3.11090 0.03576 -0.02501 3.12164 -1.07920 3.08143 0.96238 2.11601 -0.00655 -2.12560 0.01073 -3.12796 -3.13592 0.00858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001297 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.720860e-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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6123 1.6005 1.5881 1.4857 1.4118 1.4562 1.4568 1.2404 1.3535 1.4547 1.0094 1.3381 1.4843 1.4822 1.0846 1.0951 1.0862 1.0952 1.0885 1.0908 1.0905 1.0919 1.0912 1.0878 1.0895 1.0934 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.3499 97.0473 115.5991 104.1371 113.7731 117.9457 122.1197 121.8557 119.8165 121.993 119.3942 118.6044 116.7728 111.9208 131.2422 125.7653 117.2528 116.9813 109.3415 111.3483 109.0455 109.8811 107.2459 109.8832 121.1698 124.9338 113.8961 105.4456 110.5449 110.0886 110.0841 110.2067 110.3671 110.1307 110.1396 105.5513 110.6669 110.0665 110.1677 108.5187 110.997 110.9123 109.0349 109.04 108.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 70.2354 177.2575 -57.093 -109.4813 148.6457 18.9265 177.2239 -73.8929 53.2781 -83.4797 99.1044 177.8717 58.9236 -63.2721 60.0934 -62.2374 178.8657 0.4075 -179.7549 179.3422 -0.8202 -179.483 60.7168 -59.7278 1.5742 -118.226 121.3293 -178.2394 2.0496 -1.4281 178.8609 -61.8465 176.542 55.1268 121.2221 -0.3893 -121.8045 0.6188 -179.2117 -179.6695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0253364551 PCM SMD-Coulomb. 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6.179952 2.260190 0.000000 2.648249 1.411827 3.234513 3.771104 3.242411 2.975391 3.648009 0.000000 3.341956 2.342175 3.281255 4.484671 4.093249 2.416825 2.377888 1.338113 0.000000 3.510880 2.400249 4.446351 4.586835 3.587202 3.044893 4.511732 1.484333 2.571493 0.000000 4.727989 3.759462 4.549837 5.954336 5.261329 1.240373 1.353528 2.511161 1.482214 3.184262 0.000000 2.672500 3.628837 1.456197 3.841309 3.000933 5.438198 4.848147 3.848239 3.659175 4.929212 4.579436 0.000000 2.635386 3.807851 3.197865 1.456806 3.223158 7.992890 7.884848 5.132223 5.789942 5.894987 7.238135 4.302039 0.000000 6.921126 6.100351 6.349686 8.123513 7.470207 2.771605 1.454673 4.947459 3.758461 5.581875 2.456515 6.062714 9.320955 0.000000 3.227956 2.488760 2.754587 4.193192 4.249630 3.337825 2.537125 2.072728 1.084638 3.498890 2.198224 3.248160 5.413930 3.991231 0.000000 3.306282 2.672512 4.395835 4.464450 2.941081 3.761268 5.219128 2.116400 3.256714 1.095080 3.922434 4.755163 5.610384 6.281845 4.092958 0.000000 4.445347 3.343160 5.175972 5.613251 4.456398 2.292437 4.171302 2.134668 2.761891 1.086160 2.823211 5.454989 6.921500 5.017139 3.823591 1.785476 0.000000 3.902451 2.616816 5.024538 4.643771 4.098578 3.790239 5.235710 2.112706 3.255955 1.095157 3.939366 5.729523 5.983611 6.304656 4.082076 1.763429 1.785562 0.000000 5.317652 4.633238 4.543280 6.354763 6.145758 3.157750 1.009424 3.833190 2.495196 4.948134 2.047477 4.477943 7.489596 2.130966 2.202368 5.625673 4.804081 5.631510 0.000000 3.537214 4.365175 2.037078 4.493267 4.055807 5.863159 4.848472 4.551564 4.087774 5.762892 4.879988 1.088521 4.867071 5.987927 3.456832 5.711979 6.218246 6.554278 4.302169 0.000000 2.942841 3.540355 2.103654 4.367189 3.073876 4.519756 4.124749 3.359209 3.081571 4.316109 3.773841 1.090837 5.048366 5.265223 2.933089 4.168156 4.676024 5.239708 3.944046 1.786143 0.000000 2.966946 4.230927 2.097761 4.034384 2.860741 6.241410 5.846064 4.566866 4.585555 5.457647 5.498861 1.090514 4.182115 7.010924 4.276676 5.074502 6.031102 6.247882 5.532503 1.787212 1.790857 0.000000 2.901254 4.226409 2.889263 2.099866 3.530229 8.145162 7.779044 5.449187 5.889372 6.379303 7.291203 3.823330 1.091899 9.190843 5.369095 6.115032 7.341200 6.612845 7.288102 4.211249 4.730559 3.652168 0.000000 2.917002 4.199211 3.718975 2.099444 2.974000 8.277502 8.397502 5.442460 6.242140 5.979491 7.644529 4.608414 1.091197 9.806529 6.015089 5.506326 7.008876 6.081975 8.097360 5.314715 5.274714 4.274255 1.795544 0.000000 3.510891 4.409602 4.074360 2.038460 4.207349 8.717208 8.572463 5.801261 6.467926 6.552000 7.943788 5.275264 1.087800 10.023772 6.048843 6.352707 7.604045 6.487064 8.138038 5.750369 6.031970 5.221347 1.786231 1.786758 0.000000 7.474351 6.750893 6.704037 8.607711 8.116164 3.826570 2.076018 5.723471 4.446600 6.512012 3.331112 6.366532 9.739107 1.089504 4.438365 7.202453 6.027958 7.225518 2.288855 6.104209 5.677824 7.336415 9.507908 10.295673 10.417926 0.000000 7.457152 6.441009 7.052891 8.594596 8.030639 2.811091 2.109858 5.231072 4.150305 5.697441 2.790244 6.914235 9.874083 1.093420 4.506365 6.505914 5.030771 6.285867 2.847956 6.910624 6.109969 7.873885 9.838307 10.364902 10.519130 1.777540 0.000000 7.142087 6.446827 6.601891 8.475938 7.483196 2.792856 2.108638 5.221293 4.147820 5.685755 2.782535 6.115657 9.626938 1.093186 4.512206 6.246682 5.025476 6.515780 2.861738 6.105569 5.207905 6.960908 9.486285 10.010770 10.410962 1.777405 1.772366 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8898,-.0801,.0928;-.7974,-.9554,-.7072;-1.4223,1.4457,-.0304;-3.0625,-.2134,-.9699;-2.1619,-.5124,1.4878;3.4076,-1.0769,.4806;3.4984,.9497,-.5158;.5183,-1.1345,-.2276;1.3976,-.1641,-.503;.6844,-2.4389,.4609;2.8322,-.1637,-.1304;-.8989,2.1836,1.1107;-4.3638,.3789,-.6907;4.916,1.1322,-.2451;1.029,.7016,-1.0427;.0217,-2.4763,1.3319;1.7133,-2.5933,.7727;.376,-3.2423,-.2165;3.0059,1.672,-1.0206;-.6323,3.1654,.7235;-.0153,1.6876,1.5146;-1.6662,2.2777,1.8798;-4.264,1.4574,-.5527;-4.805,-.0833,.1938;-4.9735,.1696,-1.5669;5.2218,2.1006,-.6395;5.5102,.3487,-.7232;5.1145,1.106,.8296; 1.2380477 0.3029404 0.2720069 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 3.95D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 -3.14899246e-01 2.67987059e+00 -1.16265577e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000006662 -0.005533696 -0.007803914 -0.008694611 -0.002354884 -0.002594536 -0.002293044 -0.001875662 -0.003726716 0.002954150 -0.003400100 -0.001263960 -0.001076669 0.001818214 0.009132297 0.009202126 -0.006459754 0.013954941 0.001048201 0.004478903 -0.005811413 0.011149895 -0.001741991 0.004225747 0.000385316 0.001379977 -0.002936207 0.001581252 -0.002953239 0.002594436 -0.011264686 0.000022467 -0.006332921 0.004197060 0.012513467 0.004014324 -0.012580145 0.003671720 0.000823946 0.007552147 0.003776324 -0.000620186 -0.001558456 -0.000121527 0.000387072 -0.001487238 0.001288993 0.001010098 0.002408622 0.001395483 -0.000649219 -0.002082799 -0.001015160 -0.001476736 -0.001274389 0.000627602 -0.001643514 -0.000314974 0.000011502 -0.002145264 0.001025507 -0.002177197 0.000201238 -0.001784698 -0.001207828 0.000620359 0.001894962 0.001501268 -0.001120310 0.001076448 -0.000893790 0.001824060 0.000306413 -0.001634807 -0.001260080 0.000221693 0.001453264 -0.001852866 0.000215213 -0.002240363 0.000398649 -0.000813957 -0.000329188 0.002050677 0.013954941 0.004280587 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75542243522 -1047.75542344099 -0.000001005770 -1047.75542344356 -0.000000002576 -1047.75542345391 -0.000000010346 -1047.75542345420 -0.000000000293 -1047.75542345433 -0.000000000126 -1047.75542345434 -0.000000000009 -1047.75542345435 -0.000000000015 -1047.75542345431 0.000000000046 -1047.75542345 9 1.044463315909e+03 -4.695245167876e+03 1.488977515013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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) PT59629.800S 2024-05-16T20:04:38.000 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.640150 -0.144875 -0.300057 -0.263449 -0.473064 -0.506555 -0.258567 0.059422 0.260955 -0.635053 -0.195535 -0.331532 -0.304053 -0.246806 0.170983 0.198173 0.188402 0.186110 0.317788 0.179613 0.195671 0.188385 0.187364 0.193010 0.187713 0.161244 0.173039 0.171528 -0.00000 -77.21362 -19.17649 -19.16911 -19.16601 -19.10529 -19.09467 -14.34444 -10.28358 -10.26626 -10.22961 -10.22768 -10.19702 -10.18385 -10.16685 -6.69350 -4.85601 -4.85558 -4.85413 -1.12207 -1.06498 -1.05129 -1.04373 -0.98838 -0.92727 -0.81397 -0.74648 -0.73212 -0.70895 -0.69825 -0.63694 -0.59468 -0.56821 -0.53675 -0.53319 -0.51069 -0.49489 -0.47707 -0.47000 -0.46459 -0.45764 -0.45563 -0.45189 -0.44106 -0.43356 -0.41826 -0.40229 -0.39464 -0.39040 -0.38690 -0.37836 -0.37023 -0.35506 -0.34470 -0.33482 -0.31552 -0.31107 -0.27542 -0.27263 -0.26131 -0.04572 -0.00368 0.00940 0.01752 0.02342 0.02761 0.03489 0.04228 0.04469 0.04737 0.05172 0.06041 0.06283 0.06635 0.06747 0.07799 0.07975 0.08503 0.08595 0.09180 0.09795 0.10274 0.10750 0.11162 0.11575 0.12022 0.12461 0.12900 0.13312 0.13605 0.14417 0.14890 0.15699 0.16206 0.16405 0.16924 0.17223 0.17585 0.17821 0.18430 0.18728 0.18833 0.19404 0.19568 0.20388 0.21061 0.21670 0.22193 0.22736 0.23210 0.23239 0.23812 0.24278 0.24852 0.25249 0.25580 0.26174 0.26717 0.27292 0.27749 0.27972 0.28525 0.29297 0.29556 0.30353 0.31031 0.31523 0.32148 0.32252 0.32832 0.32944 0.33784 0.34752 0.35424 0.36108 0.37404 0.37968 0.38239 0.38715 0.41077 0.41999 0.42425 0.42759 0.43578 0.43859 0.44696 0.45215 0.46537 0.46841 0.48024 0.48506 0.49497 0.50703 0.52594 0.53311 0.54145 0.55179 0.55794 0.56607 0.58233 0.60170 0.61177 0.61641 0.62483 0.63448 0.63986 0.64265 0.66302 0.66315 0.66611 0.67326 0.68254 0.68747 0.70492 0.70992 0.71612 0.72676 0.73804 0.74681 0.75334 0.76458 0.77536 0.78196 0.83455 0.84734 0.85121 0.86488 0.87785 0.91525 0.92697 0.93725 0.94566 0.96664 0.98881 0.99863 1.00103 1.01106 1.02663 1.02908 1.03701 1.04510 1.06566 1.07504 1.08017 1.10883 1.12949 1.14518 1.15076 1.15698 1.18107 1.19755 1.20112 1.20372 1.22486 1.23153 1.24061 1.25491 1.27598 1.28590 1.29867 1.33542 1.36129 1.37132 1.38923 1.40632 1.42081 1.44233 1.45130 1.45647 1.46432 1.48191 1.50460 1.50767 1.51059 1.54094 1.55432 1.55619 1.56008 1.56420 1.56994 1.58157 1.58558 1.59258 1.60810 1.62806 1.64176 1.66148 1.66273 1.67321 1.68126 1.69583 1.70473 1.71280 1.72806 1.73407 1.74732 1.75583 1.77362 1.79552 1.80484 1.81946 1.83707 1.84231 1.86017 1.88098 1.90637 1.91723 1.98875 1.99417 2.00018 2.00391 2.02250 2.04023 2.06898 2.07465 2.08546 2.12122 2.12983 2.13781 2.15173 2.17109 2.18797 2.23748 2.28992 2.32847 2.35593 2.39631 2.42813 2.43939 2.44691 2.47025 2.47895 2.48561 2.49448 2.51022 2.51264 2.52097 2.52575 2.52932 2.53607 2.55376 2.56411 2.57058 2.59109 2.60462 2.61651 2.61885 2.63041 2.66147 2.70573 2.72244 2.74445 2.76458 2.77324 2.79191 2.81920 2.83946 2.84734 2.85423 2.86214 2.86854 2.88444 2.90523 2.91365 2.94919 2.95582 2.96265 2.97664 2.99871 3.00484 3.01311 3.01817 3.04004 3.06336 3.08216 3.10584 3.11314 3.13321 3.14212 3.21495 3.27059 3.29235 3.34332 3.35850 3.38531 3.42670 3.44503 3.59809 3.61724 3.64712 3.66416 3.74104 3.77862 3.79157 3.80274 3.80843 3.81597 3.81979 3.87670 3.91092 3.92527 3.98568 4.00570 4.06564 4.13983 4.39213 4.85283 4.98255 4.98701 5.01100 5.03038 5.04047 5.06412 5.07273 5.13497 5.14048 5.16203 5.26204 5.27702 5.42094 5.48191 5.58404 5.78180 7.29494 13.95820 14.01724 14.08621 23.68343 23.85843 23.90304 23.91020 23.93482 23.98072 24.21453 35.59910 49.87651 49.89250 49.90760 49.94286 50.03628 163.38339 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.628321 -0.166602 -0.325180 -0.282839 -0.473144 -0.511387 -0.265522 0.048787 0.339882 -0.592066 -0.263857 -0.324637 -0.287994 -0.243848 0.175763 0.184353 0.191525 0.190716 0.320674 0.182457 0.198833 0.191376 0.189591 0.194675 0.190224 0.163048 0.173707 0.173144 -0.00000 -2.54045521e-01 2.83879616e+00 -1.03246645e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6457 7.2155 -2.6243 7.7050 -79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300 7.0506 4.1261 -11.1767 9.3169 -2.5054 2.6300 -83.9527 19.8076 -9.1015 -0.7236 88.4549 -50.7864 8.0270 14.3420 1.6049 -7.2006 -3408.0841 -817.3941 -394.0588 197.8179 -0.8906 26.4771 7.6677 29.1138 7.8768 -809.5281 -760.2444 -202.2010 0.8056 -28.9021 -4.6769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7554235 2.004E-9 1.226E-5 3.7162961,3.3174165,-7.0337126,5.3347168,-5.2347067,-3.9035923 C01 [X(C7H14N1O5P1)] -0.565911 2.0973621 -2.1142626 0.000035328 -0.000007281 0.000021011 -0.000001614 0.000018868 0.000008714 0.000011026 0.000030087 0.000000298 -0.000039105 -0.000008301 -0.000031526 -0.000009049 0.000003202 -0.000011296 0.000005538 -0.000010965 0.000008056 0.000010070 0.000012155 -0.000007082 -0.000016895 -0.000006806 -0.000007863 0.000011262 -0.000000123 -0.000001203 -0.000004642 -0.000005485 0.000009549 -0.000023419 -0.000004173 0.000030453 -0.000005028 -0.000021004 -0.000022184 0.000019283 -0.000001214 -0.000012402 0.000010637 -0.000003137 0.000013037 0.000002841 -0.000000519 0.000001818 -0.000009619 0.000000892 -0.000000027 -0.000006025 0.000001563 0.000004138 -0.000008267 -0.000000735 -0.000001526 0.000004912 -0.000007148 0.000005097 0.000006056 0.000003163 -0.000004761 0.000001646 0.000001640 0.000001761 -0.000001726 0.000005701 -0.000004196 0.000001118 0.000008020 -0.000015461 -0.000004843 0.000006666 -0.000012820 -0.000000421 0.000004584 -0.000016439 0.000005875 -0.000005444 0.000012287 0.000004133 -0.000007969 0.000016368 0.000000928 -0.000006235 0.000016198 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8554,-.1845,.3144;-.7099,-1.2338,-.1172;-1.5443,1.1723,-.4754;-3.0444,-.8462,-.5045;-2.0368,.0022,1.7771;3.5243,-.5224,.7036;3.3822,.8843,-1.0598;.6324,-1.0921,.2968;1.4025,-.2701,-.4257;.9487,-1.9607,1.4581;2.8418,-.0037,-.1929;-1.0578,2.3639,.2057;-4.3874,-.2901,-.4087;4.7834,1.2699,-.9946;.9328,.2516,-1.2525;.3226,-1.6714,2.3087;1.9977,-1.8899,1.7307;.698,-2.997,1.208;2.8046,1.2826,-1.7854;-.902,3.1027,-.5783;-.1167,2.1555,.7164;-1.8044,2.7204,.9162;-4.3893,.7481,-.7471;-4.7512,-.3612,.6176;-5.0028,-.8986,-1.0678;4.9792,1.9967,-1.7823;5.4352,.4039,-1.1383;5.0195,1.7205,-.027; Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Monocrotophos CONF32 octanol EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8554,-.1845,.3144;-.7099,-1.2338,-.1172;-1.5443,1.1723,-.4754;-3.0444,-.8462,-.5045;-2.0368,.0022,1.7771;3.5243,-.5224,.7036;3.3822,.8843,-1.0598;.6324,-1.0921,.2968;1.4025,-.2701,-.4257;.9487,-1.9607,1.4581;2.8418,-.0037,-.1929;-1.0578,2.3639,.2057;-4.3874,-.2901,-.4087;4.7834,1.2699,-.9946;.9328,.2516,-1.2525;.3226,-1.6714,2.3087;1.9977,-1.8899,1.7307;.698,-2.997,1.208;2.8046,1.2826,-1.7854;-.902,3.1027,-.5783;-.1167,2.1555,.7164;-1.8044,2.7204,.9162;-4.3893,.7481,-.7471;-4.7512,-.3612,.6176;-5.0028,-.8986,-1.0678;4.9792,1.9967,-1.7823;5.4352,.4039,-1.1383;5.0195,1.7205,-.027; Optimization Monocrotophos CONF32 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CONF32/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6123 1.6005 1.5881 1.4857 1.4118 1.4562 1.4568 1.2404 1.3535 1.4547 1.0094 1.3381 1.4843 1.4822 1.0846 1.0951 1.0862 1.0952 1.0885 1.0908 1.0905 1.0919 1.0912 1.0878 1.0895 1.0934 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 106.3499 97.0473 115.5991 104.1371 113.7731 117.9457 122.1197 121.8557 119.8165 121.993 119.3942 118.6044 116.7728 111.9208 131.2422 125.7653 117.2528 116.9813 109.3415 111.3483 109.0455 109.8811 107.2459 109.8832 121.1698 124.9338 113.8961 105.4456 110.5449 110.0886 110.0841 110.2067 110.3671 110.1307 110.1396 105.5513 110.6669 110.0665 110.1677 108.5187 110.997 110.9123 109.0349 109.04 108.3005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 70.2354 177.2575 -57.093 -109.4813 148.6457 18.9265 177.2239 -73.8929 53.2781 -83.4797 99.1044 177.8717 58.9236 -63.2721 60.0934 -62.2374 178.8657 0.4075 -179.7549 179.3422 -0.8202 -179.483 60.7168 -59.7278 1.5742 -118.226 121.3293 -178.2394 2.0496 -1.4281 178.8609 -61.8465 176.542 55.1268 121.2221 -0.3893 -121.8045 0.6188 -179.2117 -179.6695 0.5 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00082 0.00124 0.00150 0.00177 0.00192 0.00299 0.00364 0.00522 0.00676 0.01514 0.01863 0.02172 0.03082 0.05361 0.05476 0.05533 0.05958 0.06019 0.08369 0.08375 0.08391 0.08396 0.10502 0.11230 0.11814 0.11866 0.12117 0.12406 0.12939 0.13050 0.13238 0.13633 0.13754 0.14494 0.14684 0.15189 0.16170 0.17014 0.17526 0.17604 0.18825 0.18901 0.18912 0.19103 0.19247 0.21048 0.22035 0.23260 0.25839 0.29772 0.31537 0.32308 0.33025 0.33044 0.33236 0.33348 0.33558 0.33765 0.33937 0.34334 0.34375 0.34576 0.35211 0.35375 0.35465 0.35521 0.35835 0.36930 0.38348 0.38524 0.41290 0.44928 0.46765 0.48024 0.59873 0.63358 0.72877 Angle between quadratic step and forces= 82.92 degrees. 1 2 3 0.00327558 0.00000399 0.00000000 0.00000267 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.04676 3.02451 3.00116 2.80748 2.66797 2.75181 2.75296 2.34397 2.55780 2.74893 1.90753 2.52867 2.80498 2.80098 2.04967 2.06940 2.05255 2.06955 2.05701 2.06138 2.06077 2.06339 2.06206 2.05564 2.05886 2.06626 2.06582 1.85616 1.69379 2.01758 1.81753 1.98572 2.05854 2.13139 2.12678 2.09119 2.12918 2.08382 2.07004 2.03807 1.95339 2.29061 2.19502 2.04645 2.04171 1.90837 1.94339 1.90320 1.91779 1.87179 1.91782 2.11481 2.18051 1.98786 1.84037 1.92937 1.92141 1.92133 1.92347 1.92627 1.92214 1.92230 1.84222 1.93150 1.92102 1.92279 1.89401 1.93726 1.93578 1.90302 1.90311 1.89020 1.22584 3.09373 -0.99646 -1.91081 2.59436 0.33033 3.09314 -1.28967 0.92988 -1.45700 1.72970 3.10445 1.02841 -1.10431 1.04883 -1.08625 3.12180 0.00711 -3.13731 3.13011 -0.01431 -3.13257 1.05971 -1.04245 0.02747 -2.06343 2.11760 -3.11086 0.03577 -0.02493 3.12171 -1.07943 3.08124 0.96214 2.11573 -0.00680 -2.12589 0.01080 -3.12783 -3.13582 0.00873 -0.00002 0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00008 0.00004 0.00012 -0.00001 -0.00006 -0.00010 -0.00007 -0.00000 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00009 0.00007 -0.00005 -0.00002 -0.00002 0.00005 0.00017 -0.00014 -0.00003 -0.00001 0.00005 -0.00004 -0.00008 -0.00001 0.00001 0.00011 0.00002 -0.00004 -0.00002 0.00005 -0.00004 0.00002 0.00011 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 0.00007 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00095 0.00095 0.00093 -0.00078 -0.00075 -0.00076 0.00071 0.00070 0.00072 0.00201 0.00188 -0.00214 -0.00217 -0.00218 0.00087 0.00085 0.00085 -0.00019 -0.00003 -0.00018 -0.00001 -0.00052 -0.00052 -0.00050 -0.00054 -0.00054 -0.00051 -0.00014 0.00005 0.00003 0.00022 0.00114 0.00106 0.00112 0.00097 0.00089 0.00095 0.00185 0.00168 0.00166 0.00149 -0.00008 0.00004 0.00012 -0.00001 -0.00006 -0.00010 -0.00007 -0.00000 0.00005 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 0.00009 0.00007 -0.00005 -0.00002 -0.00002 0.00005 0.00017 -0.00014 -0.00003 -0.00001 0.00005 -0.00004 -0.00008 -0.00001 0.00001 0.00011 0.00002 -0.00004 -0.00002 0.00005 -0.00004 0.00002 0.00011 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 0.00007 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00095 0.00095 0.00093 -0.00078 -0.00075 -0.00076 0.00071 0.00070 0.00072 0.00201 0.00188 -0.00214 -0.00217 -0.00218 0.00087 0.00085 0.00085 -0.00019 -0.00003 -0.00018 -0.00001 -0.00052 -0.00052 -0.00050 -0.00054 -0.00054 -0.00051 -0.00014 0.00005 0.00003 0.00022 0.00114 0.00106 0.00112 0.00097 0.00089 0.00095 0.00185 0.00168 0.00166 0.00149 3.04668 3.02455 3.00128 2.80747 2.66791 2.75171 2.75289 2.34396 2.55785 2.74894 1.90753 2.52869 2.80498 2.80095 2.04967 2.06940 2.05255 2.06956 2.05702 2.06139 2.06079 2.06340 2.06208 2.05566 2.05887 2.06627 2.06583 1.85615 1.69376 2.01759 1.81755 1.98573 2.05854 2.13148 2.12685 2.09114 2.12916 2.08380 2.07008 2.03824 1.95325 2.29058 2.19501 2.04649 2.04167 1.90829 1.94338 1.90321 1.91790 1.87181 1.91778 2.11479 2.18056 1.98783 1.84039 1.92948 1.92139 1.92130 1.92343 1.92623 1.92214 1.92237 1.84224 1.93149 1.92100 1.92275 1.89400 1.93724 1.93579 1.90303 1.90313 1.89019 1.22679 3.09468 -0.99553 -1.91159 2.59361 0.32956 3.09385 -1.28898 0.93060 -1.45498 1.73157 3.10231 1.02624 -1.10649 1.04970 -1.08540 3.12264 0.00692 -3.13734 3.12994 -0.01433 -3.13309 1.05918 -1.04295 0.02694 -2.06397 2.11708 -3.11101 0.03583 -0.02490 3.12193 -1.07829 3.08230 0.96326 2.11669 -0.00590 -2.12494 0.01265 -3.12615 -3.13417 0.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.011743 0.003276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.718508e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1114.0663549245 28 28 28 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 -0.0251664028 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.612278 0.000000 1.600501 2.571741 0.000000 1.588144 2.397903 2.515044 0.000000 1.485655 2.622305 2.585696 2.634539 0.000000 5.404306 4.371272 5.472926 6.686664 5.687957 0.000000 5.519381 4.703218 4.969447 6.678640 6.179952 2.260190 0.000000 2.648249 1.411827 3.234513 3.771104 3.242411 2.975391 3.648009 0.000000 3.341956 2.342175 3.281255 4.484671 4.093249 2.416825 2.377888 1.338113 0.000000 3.510880 2.400249 4.446351 4.586835 3.587202 3.044893 4.511732 1.484333 2.571493 0.000000 4.727989 3.759462 4.549837 5.954336 5.261329 1.240373 1.353528 2.511161 1.482214 3.184262 0.000000 2.672500 3.628837 1.456197 3.841309 3.000933 5.438198 4.848147 3.848239 3.659175 4.929212 4.579436 0.000000 2.635386 3.807851 3.197865 1.456806 3.223158 7.992890 7.884848 5.132223 5.789942 5.894987 7.238135 4.302039 0.000000 6.921126 6.100351 6.349686 8.123513 7.470207 2.771605 1.454673 4.947459 3.758461 5.581875 2.456515 6.062714 9.320955 0.000000 3.227956 2.488760 2.754587 4.193192 4.249630 3.337825 2.537125 2.072728 1.084638 3.498890 2.198224 3.248160 5.413930 3.991231 0.000000 3.306282 2.672512 4.395835 4.464450 2.941081 3.761268 5.219128 2.116400 3.256714 1.095080 3.922434 4.755163 5.610384 6.281845 4.092958 0.000000 4.445347 3.343160 5.175972 5.613251 4.456398 2.292437 4.171302 2.134668 2.761891 1.086160 2.823211 5.454989 6.921500 5.017139 3.823591 1.785476 0.000000 3.902451 2.616816 5.024538 4.643771 4.098578 3.790239 5.235710 2.112706 3.255955 1.095157 3.939366 5.729523 5.983611 6.304656 4.082076 1.763429 1.785562 0.000000 5.317652 4.633238 4.543280 6.354763 6.145758 3.157750 1.009424 3.833190 2.495196 4.948134 2.047477 4.477943 7.489596 2.130966 2.202368 5.625673 4.804081 5.631510 0.000000 3.537214 4.365175 2.037078 4.493267 4.055807 5.863159 4.848472 4.551564 4.087774 5.762892 4.879988 1.088521 4.867071 5.987927 3.456832 5.711979 6.218246 6.554278 4.302169 0.000000 2.942841 3.540355 2.103654 4.367189 3.073876 4.519756 4.124749 3.359209 3.081571 4.316109 3.773841 1.090837 5.048366 5.265223 2.933089 4.168156 4.676024 5.239708 3.944046 1.786143 0.000000 2.966946 4.230927 2.097761 4.034384 2.860741 6.241410 5.846064 4.566866 4.585555 5.457647 5.498861 1.090514 4.182115 7.010924 4.276676 5.074502 6.031102 6.247882 5.532503 1.787212 1.790857 0.000000 2.901254 4.226409 2.889263 2.099866 3.530229 8.145162 7.779044 5.449187 5.889372 6.379303 7.291203 3.823330 1.091899 9.190843 5.369095 6.115032 7.341200 6.612845 7.288102 4.211249 4.730559 3.652168 0.000000 2.917002 4.199211 3.718975 2.099444 2.974000 8.277502 8.397502 5.442460 6.242140 5.979491 7.644529 4.608414 1.091197 9.806529 6.015089 5.506326 7.008876 6.081975 8.097360 5.314715 5.274714 4.274255 1.795544 0.000000 3.510891 4.409602 4.074360 2.038460 4.207349 8.717208 8.572463 5.801261 6.467926 6.552000 7.943788 5.275264 1.087800 10.023772 6.048843 6.352707 7.604045 6.487064 8.138038 5.750369 6.031970 5.221347 1.786231 1.786758 0.000000 7.474351 6.750893 6.704037 8.607711 8.116164 3.826570 2.076018 5.723471 4.446600 6.512012 3.331112 6.366532 9.739107 1.089504 4.438365 7.202453 6.027958 7.225518 2.288855 6.104209 5.677824 7.336415 9.507908 10.295673 10.417926 0.000000 7.457152 6.441009 7.052891 8.594596 8.030639 2.811091 2.109858 5.231072 4.150305 5.697441 2.790244 6.914235 9.874083 1.093420 4.506365 6.505914 5.030771 6.285867 2.847956 6.910624 6.109969 7.873885 9.838307 10.364902 10.519130 1.777540 0.000000 7.142087 6.446827 6.601891 8.475938 7.483196 2.792856 2.108638 5.221293 4.147820 5.685755 2.782535 6.115657 9.626938 1.093186 4.512206 6.246682 5.025476 6.515780 2.861738 6.105569 5.207905 6.960908 9.486285 10.010770 10.410962 1.777405 1.772366 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8898,-.0801,.0928;-.7974,-.9554,-.7072;-1.4223,1.4457,-.0304;-3.0625,-.2134,-.9699;-2.1619,-.5124,1.4878;3.4076,-1.0769,.4806;3.4984,.9497,-.5158;.5183,-1.1345,-.2276;1.3976,-.1641,-.503;.6844,-2.4389,.4609;2.8322,-.1637,-.1304;-.8989,2.1836,1.1107;-4.3638,.3789,-.6907;4.916,1.1322,-.2451;1.029,.7016,-1.0427;.0217,-2.4763,1.3319;1.7133,-2.5933,.7727;.376,-3.2423,-.2165;3.0059,1.672,-1.0206;-.6323,3.1654,.7235;-.0153,1.6876,1.5146;-1.6662,2.2777,1.8798;-4.264,1.4574,-.5527;-4.805,-.0833,.1938;-4.9735,.1696,-1.5669;5.2218,2.1006,-.6395;5.5102,.3487,-.7232;5.1145,1.106,.8296; 1.2380477 0.3029404 0.2720069 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= 400 RedAO= T EigKep= 3.95D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75542345434 -1047.75542345 1 1.044463315653e+03 -4.695245166865e+03 1.488977514258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811965. 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= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.18D+02 6.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.71D+01 9.49D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.25D-01 5.53D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 5.32D-04 3.16D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.57D-06 1.17D-04. 68 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 2.52D-09 3.28D-06. 17 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 2.69D-12 2.11D-07. 4 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 3.59D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 509 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.687 21.934 173.342 0.452 -13.284 138.373 195.699 23.155 187.186 0.387 -17.210 155.220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14597.700S 2024-05-16T20:15:06.000 -77.21362 -19.17649 -19.16911 -19.16601 -19.10528 -19.09467 -14.34444 -10.28358 -10.26626 -10.22961 -10.22768 -10.19702 -10.18385 -10.16685 -6.69350 -4.85601 -4.85558 -4.85413 -1.12207 -1.06498 -1.05129 -1.04373 -0.98838 -0.92727 -0.81397 -0.74648 -0.73212 -0.70895 -0.69825 -0.63694 -0.59468 -0.56821 -0.53675 -0.53319 -0.51069 -0.49489 -0.47707 -0.47000 -0.46459 -0.45764 -0.45563 -0.45189 -0.44106 -0.43356 -0.41826 -0.40229 -0.39464 -0.39040 -0.38690 -0.37836 -0.37023 -0.35506 -0.34470 -0.33482 -0.31552 -0.31107 -0.27542 -0.27263 -0.26131 -0.04572 -0.00368 0.00940 0.01752 0.02342 0.02761 0.03489 0.04228 0.04469 0.04737 0.05172 0.06041 0.06283 0.06635 0.06747 0.07799 0.07975 0.08503 0.08595 0.09180 0.09795 0.10274 0.10750 0.11162 0.11575 0.12022 0.12461 0.12900 0.13312 0.13605 0.14417 0.14890 0.15699 0.16206 0.16405 0.16924 0.17223 0.17585 0.17821 0.18430 0.18728 0.18833 0.19404 0.19568 0.20388 0.21061 0.21670 0.22193 0.22736 0.23210 0.23239 0.23812 0.24278 0.24852 0.25249 0.25580 0.26174 0.26717 0.27292 0.27749 0.27972 0.28525 0.29297 0.29556 0.30353 0.31031 0.31523 0.32148 0.32252 0.32832 0.32944 0.33784 0.34752 0.35424 0.36108 0.37404 0.37968 0.38239 0.38715 0.41077 0.41999 0.42425 0.42759 0.43578 0.43859 0.44696 0.45215 0.46537 0.46841 0.48024 0.48506 0.49497 0.50703 0.52594 0.53311 0.54145 0.55179 0.55794 0.56607 0.58233 0.60170 0.61177 0.61641 0.62483 0.63448 0.63986 0.64265 0.66302 0.66315 0.66611 0.67326 0.68254 0.68747 0.70492 0.70992 0.71612 0.72676 0.73804 0.74681 0.75334 0.76458 0.77536 0.78196 0.83455 0.84734 0.85121 0.86488 0.87785 0.91525 0.92697 0.93725 0.94566 0.96664 0.98881 0.99863 1.00103 1.01106 1.02663 1.02908 1.03701 1.04510 1.06566 1.07504 1.08017 1.10883 1.12949 1.14518 1.15076 1.15698 1.18107 1.19755 1.20112 1.20372 1.22486 1.23153 1.24061 1.25491 1.27598 1.28590 1.29867 1.33542 1.36129 1.37132 1.38923 1.40632 1.42081 1.44233 1.45130 1.45647 1.46432 1.48191 1.50460 1.50767 1.51059 1.54094 1.55432 1.55619 1.56008 1.56420 1.56994 1.58157 1.58558 1.59258 1.60810 1.62806 1.64176 1.66148 1.66273 1.67321 1.68126 1.69583 1.70473 1.71280 1.72806 1.73407 1.74732 1.75583 1.77362 1.79552 1.80484 1.81946 1.83707 1.84231 1.86017 1.88098 1.90637 1.91723 1.98875 1.99417 2.00018 2.00391 2.02250 2.04023 2.06898 2.07465 2.08546 2.12122 2.12983 2.13781 2.15173 2.17109 2.18797 2.23748 2.28992 2.32847 2.35593 2.39631 2.42813 2.43939 2.44691 2.47025 2.47895 2.48561 2.49448 2.51022 2.51264 2.52097 2.52575 2.52932 2.53607 2.55376 2.56411 2.57058 2.59109 2.60462 2.61651 2.61885 2.63041 2.66147 2.70573 2.72244 2.74445 2.76458 2.77324 2.79191 2.81920 2.83946 2.84734 2.85423 2.86214 2.86854 2.88444 2.90523 2.91365 2.94919 2.95582 2.96265 2.97664 2.99871 3.00484 3.01311 3.01817 3.04004 3.06336 3.08216 3.10584 3.11314 3.13321 3.14212 3.21495 3.27059 3.29235 3.34332 3.35850 3.38531 3.42670 3.44503 3.59809 3.61724 3.64712 3.66416 3.74104 3.77862 3.79157 3.80274 3.80843 3.81597 3.81979 3.87670 3.91092 3.92527 3.98568 4.00570 4.06564 4.13983 4.39213 4.85283 4.98255 4.98701 5.01100 5.03038 5.04047 5.06412 5.07273 5.13497 5.14048 5.16203 5.26204 5.27702 5.42094 5.48191 5.58404 5.78180 7.29494 13.95820 14.01724 14.08621 23.68343 23.85843 23.90304 23.91020 23.93482 23.98072 24.21453 35.59910 49.87651 49.89250 49.90760 49.94286 50.03628 163.38339 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.628321 -0.166602 -0.325180 -0.282839 -0.473144 -0.511387 -0.265522 0.048787 0.339882 -0.592066 -0.263857 -0.324636 -0.287994 -0.243848 0.175763 0.184353 0.191525 0.190716 0.320674 0.182457 0.198833 0.191376 0.189591 0.194675 0.190224 0.163048 0.173707 0.173144 -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 P O O O O O N C C C C C C C 0.628321 -0.166602 -0.325180 -0.282839 -0.473144 -0.511387 0.055152 0.048787 0.515645 -0.025471 -0.263857 0.248028 0.286496 0.266050 0.00000 -2.54045548e-01 2.83879597e+00 -1.03246622e+00 2.02687285e+02 2.19339023e+01 1.73341779e+02 4.52070278e-01 -1.32836055e+01 1.38373084e+02 -18.4693 -9.4578 -0.0012 0.0003 0.0018 15.0161 23.9961 28.7229 46.0663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8868 28.3635 45.8017 49.0547 64.4453 80.0423 105.3435 108.1947 114.9113 127.6653 151.5643 162.7037 169.8546 216.0442 240.6007 255.2439 285.5681 308.0060 359.9441 403.1253 414.8405 434.0912 465.0312 481.3467 525.3459 551.4492 716.3534 752.8416 758.8109 800.3075 819.7671 883.7426 898.5517 976.4225 1015.0662 1022.4518 1060.6131 1064.2994 1096.6216 1148.1538 1158.0150 1167.9891 1170.0335 1189.5617 1193.3170 1196.2637 1224.7064 1265.4801 1388.6925 1425.6203 1449.5558 1452.4861 1466.9635 1470.2301 1474.2231 1476.2639 1481.4849 1482.5701 1483.1329 1485.8918 1494.0792 1547.9945 1632.2974 1713.3536 3029.3559 3033.7738 3046.3819 3052.0512 3078.8388 3087.6145 3128.3400 3136.8549 3138.3099 3155.7961 3161.4272 3172.3476 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1.319457 6 0.312105e+01 0.494300 1.138169 7 0.250931e+01 0.399555 0.920009 8 0.245861e+01 0.390689 0.899595 9 0.234932e+01 0.370942 0.854125 10 0.217420e+01 0.337300 0.776663 11 0.192765e+01 0.285029 0.656303 12 0.183840e+01 0.264440 0.608895 13 0.178756e+01 0.252262 0.580854 14 0.154452e+01 0.188794 0.434715 15 0.145593e+01 0.163140 0.375644 16 0.141201e+01 0.149837 0.345013 17 0.133702e+01 0.126137 0.290442 18 0.129232e+01 0.111371 0.256441 19 0.121367e+01 0.084100 0.193648 20 0.116677e+01 0.066987 0.154243 21 0.115618e+01 0.063024 0.145118 22 0.114038e+01 0.057048 0.131358 23 0.111860e+01 0.048674 0.112076 24 0.110864e+01 0.044792 0.103137 25 0.108607e+01 0.035858 0.082566 26 0.107512e+01 0.031456 0.072431 0.100000e+01 0.000000 0.000000 0.130945e+09 8.117089 18.690289 0.271726e+07 6.434131 14.815134 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6457 7.2155 -2.6243 7.7050 -79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300 7.0506 4.1261 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7554235 9.103E-10 1.226E-5 0.220247 0.2383153 -1047.5171081 -1047.5161639 -1047.5849447 3.7162962,3.3174164,-7.0337126,5.3347162,-5.2347066,-3.9035922 C01 [X(C7H14N1O5P1)] -0.565911 2.0973621 -2.1142624 3.9563966 0.057381 -0.0321948 -0.3076105 3.1162351 0.2013008 -0.0194805 -0.1909867 2.9136803 -2.9091829 0.2256339 0.1428433 0.4777238 -1.0307184 -0.0054568 -0.2357908 -0.0890323 -0.7067098 -0.9011747 -0.3707147 -0.0183314 -0.2708593 -1.9272504 0.009836 0.0153198 0.1583576 -0.9096421 -2.2314197 -0.1055531 -0.3245695 -0.0879662 -0.8357143 -0.1368634 -0.4818604 -0.1340278 -0.8993445 -1.1354803 -0.0213319 0.094969 0.0741423 -0.9517471 -0.0770824 0.1839577 0.066851 -1.487408 -1.2365749 0.1951576 -0.4316596 0.0455703 -0.9071603 0.4442255 -0.3225365 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AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8554,-.1845,.3144;-.7099,-1.2338,-.1172;-1.5443,1.1723,-.4754;-3.0444,-.8462,-.5045;-2.0368,.0022,1.7771;3.5243,-.5224,.7036;3.3822,.8843,-1.0598;.6324,-1.0921,.2968;1.4025,-.2701,-.4257;.9487,-1.9607,1.4581;2.8418,-.0037,-.1929;-1.0578,2.3639,.2057;-4.3874,-.2901,-.4087;4.7834,1.2699,-.9946;.9328,.2516,-1.2525;.3226,-1.6714,2.3087;1.9977,-1.8899,1.7307;.698,-2.997,1.208;2.8046,1.2826,-1.7854;-.902,3.1027,-.5783;-.1167,2.1555,.7164;-1.8044,2.7204,.9162;-4.3893,.7481,-.7471;-4.7512,-.3612,.6176;-5.0028,-.8986,-1.0678;4.9792,1.9967,-1.7823;5.4352,.4039,-1.1383;5.0195,1.7205,-.027; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8554,-.1845,.3144;-.7099,-1.2338,-.1172;-1.5443,1.1723,-.4754;-3.0444,-.8462,-.5045;-2.0368,.0022,1.7771;3.5243,-.5224,.7036;3.3822,.8843,-1.0598;.6324,-1.0921,.2968;1.4025,-.2701,-.4257;.9487,-1.9607,1.4581;2.8418,-.0037,-.1929;-1.0578,2.3639,.2057;-4.3874,-.2901,-.4087;4.7834,1.2699,-.9946;.9328,.2516,-1.2525;.3226,-1.6714,2.3087;1.9977,-1.8899,1.7307;.698,-2.997,1.208;2.8046,1.2826,-1.7854;-.902,3.1027,-.5783;-.1167,2.1555,.7164;-1.8044,2.7204,.9162;-4.3893,.7481,-.7471;-4.7512,-.3612,.6176;-5.0028,-.8986,-1.0678;4.9792,1.9967,-1.7823;5.4352,.4039,-1.1383;5.0195,1.7205,-.027; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Monocrotophos CONF32 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1114.0663549245 28 28 28 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 -0.0251664028 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.612278 0.000000 1.600501 2.571741 0.000000 1.588144 2.397903 2.515044 0.000000 1.485655 2.622305 2.585696 2.634539 0.000000 5.404306 4.371272 5.472926 6.686664 5.687957 0.000000 5.519381 4.703218 4.969447 6.678640 6.179952 2.260190 0.000000 2.648249 1.411827 3.234513 3.771104 3.242411 2.975391 3.648009 0.000000 3.341956 2.342175 3.281255 4.484671 4.093249 2.416825 2.377888 1.338113 0.000000 3.510880 2.400249 4.446351 4.586835 3.587202 3.044893 4.511732 1.484333 2.571493 0.000000 4.727989 3.759462 4.549837 5.954336 5.261329 1.240373 1.353528 2.511161 1.482214 3.184262 0.000000 2.672500 3.628837 1.456197 3.841309 3.000933 5.438198 4.848147 3.848239 3.659175 4.929212 4.579436 0.000000 2.635386 3.807851 3.197865 1.456806 3.223158 7.992890 7.884848 5.132223 5.789942 5.894987 7.238135 4.302039 0.000000 6.921126 6.100351 6.349686 8.123513 7.470207 2.771605 1.454673 4.947459 3.758461 5.581875 2.456515 6.062714 9.320955 0.000000 3.227956 2.488760 2.754587 4.193192 4.249630 3.337825 2.537125 2.072728 1.084638 3.498890 2.198224 3.248160 5.413930 3.991231 0.000000 3.306282 2.672512 4.395835 4.464450 2.941081 3.761268 5.219128 2.116400 3.256714 1.095080 3.922434 4.755163 5.610384 6.281845 4.092958 0.000000 4.445347 3.343160 5.175972 5.613251 4.456398 2.292437 4.171302 2.134668 2.761891 1.086160 2.823211 5.454989 6.921500 5.017139 3.823591 1.785476 0.000000 3.902451 2.616816 5.024538 4.643771 4.098578 3.790239 5.235710 2.112706 3.255955 1.095157 3.939366 5.729523 5.983611 6.304656 4.082076 1.763429 1.785562 0.000000 5.317652 4.633238 4.543280 6.354763 6.145758 3.157750 1.009424 3.833190 2.495196 4.948134 2.047477 4.477943 7.489596 2.130966 2.202368 5.625673 4.804081 5.631510 0.000000 3.537214 4.365175 2.037078 4.493267 4.055807 5.863159 4.848472 4.551564 4.087774 5.762892 4.879988 1.088521 4.867071 5.987927 3.456832 5.711979 6.218246 6.554278 4.302169 0.000000 2.942841 3.540355 2.103654 4.367189 3.073876 4.519756 4.124749 3.359209 3.081571 4.316109 3.773841 1.090837 5.048366 5.265223 2.933089 4.168156 4.676024 5.239708 3.944046 1.786143 0.000000 2.966946 4.230927 2.097761 4.034384 2.860741 6.241410 5.846064 4.566866 4.585555 5.457647 5.498861 1.090514 4.182115 7.010924 4.276676 5.074502 6.031102 6.247882 5.532503 1.787212 1.790857 0.000000 2.901254 4.226409 2.889263 2.099866 3.530229 8.145162 7.779044 5.449187 5.889372 6.379303 7.291203 3.823330 1.091899 9.190843 5.369095 6.115032 7.341200 6.612845 7.288102 4.211249 4.730559 3.652168 0.000000 2.917002 4.199211 3.718975 2.099444 2.974000 8.277502 8.397502 5.442460 6.242140 5.979491 7.644529 4.608414 1.091197 9.806529 6.015089 5.506326 7.008876 6.081975 8.097360 5.314715 5.274714 4.274255 1.795544 0.000000 3.510891 4.409602 4.074360 2.038460 4.207349 8.717208 8.572463 5.801261 6.467926 6.552000 7.943788 5.275264 1.087800 10.023772 6.048843 6.352707 7.604045 6.487064 8.138038 5.750369 6.031970 5.221347 1.786231 1.786758 0.000000 7.474351 6.750893 6.704037 8.607711 8.116164 3.826570 2.076018 5.723471 4.446600 6.512012 3.331112 6.366532 9.739107 1.089504 4.438365 7.202453 6.027958 7.225518 2.288855 6.104209 5.677824 7.336415 9.507908 10.295673 10.417926 0.000000 7.457152 6.441009 7.052891 8.594596 8.030639 2.811091 2.109858 5.231072 4.150305 5.697441 2.790244 6.914235 9.874083 1.093420 4.506365 6.505914 5.030771 6.285867 2.847956 6.910624 6.109969 7.873885 9.838307 10.364902 10.519130 1.777540 0.000000 7.142087 6.446827 6.601891 8.475938 7.483196 2.792856 2.108638 5.221293 4.147820 5.685755 2.782535 6.115657 9.626938 1.093186 4.512206 6.246682 5.025476 6.515780 2.861738 6.105569 5.207905 6.960908 9.486285 10.010770 10.410962 1.777405 1.772366 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8898,-.0801,.0928;-.7974,-.9554,-.7072;-1.4223,1.4457,-.0304;-3.0625,-.2134,-.9699;-2.1619,-.5124,1.4878;3.4076,-1.0769,.4806;3.4984,.9497,-.5158;.5183,-1.1345,-.2276;1.3976,-.1641,-.503;.6844,-2.4389,.4609;2.8322,-.1637,-.1304;-.8989,2.1836,1.1107;-4.3638,.3789,-.6907;4.916,1.1322,-.2451;1.029,.7016,-1.0427;.0217,-2.4763,1.3319;1.7133,-2.5933,.7727;.376,-3.2423,-.2165;3.0059,1.672,-1.0206;-.6323,3.1654,.7235;-.0153,1.6876,1.5146;-1.6662,2.2777,1.8798;-4.264,1.4574,-.5527;-4.805,-.0833,.1938;-4.9735,.1696,-1.5669;5.2218,2.1006,-.6395;5.5102,.3487,-.7232;5.1145,1.106,.8296; 1.2380477 0.3029404 0.2720069 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= 400 RedAO= T EigKep= 3.95D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75542345430 -1047.75542345 1 1.044463315947e+03 -4.695245166749e+03 1.488977513848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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. PT243.700S 2024-05-16T20:15:17.000 -77.21362 -19.17649 -19.16911 -19.16601 -19.10529 -19.09467 -14.34444 -10.28358 -10.26626 -10.22961 -10.22768 -10.19702 -10.18385 -10.16685 -6.69350 -4.85601 -4.85558 -4.85413 -1.12207 -1.06498 -1.05129 -1.04373 -0.98838 -0.92727 -0.81397 -0.74648 -0.73212 -0.70895 -0.69825 -0.63694 -0.59468 -0.56821 -0.53675 -0.53319 -0.51069 -0.49489 -0.47707 -0.47000 -0.46459 -0.45764 -0.45563 -0.45189 -0.44106 -0.43356 -0.41826 -0.40229 -0.39464 -0.39040 -0.38690 -0.37836 -0.37023 -0.35506 -0.34470 -0.33482 -0.31552 -0.31107 -0.27542 -0.27263 -0.26131 -0.04572 -0.00368 0.00940 0.01752 0.02342 0.02761 0.03489 0.04228 0.04469 0.04737 0.05172 0.06041 0.06283 0.06635 0.06747 0.07799 0.07975 0.08503 0.08595 0.09180 0.09795 0.10274 0.10750 0.11162 0.11575 0.12022 0.12461 0.12900 0.13312 0.13605 0.14417 0.14890 0.15699 0.16206 0.16405 0.16924 0.17223 0.17585 0.17821 0.18430 0.18728 0.18833 0.19404 0.19568 0.20388 0.21061 0.21670 0.22193 0.22736 0.23210 0.23239 0.23812 0.24278 0.24852 0.25249 0.25580 0.26174 0.26717 0.27292 0.27749 0.27972 0.28525 0.29297 0.29556 0.30353 0.31031 0.31523 0.32148 0.32252 0.32832 0.32944 0.33784 0.34752 0.35424 0.36108 0.37404 0.37968 0.38239 0.38715 0.41077 0.41999 0.42425 0.42759 0.43578 0.43859 0.44696 0.45215 0.46537 0.46841 0.48024 0.48506 0.49497 0.50703 0.52594 0.53311 0.54145 0.55179 0.55794 0.56607 0.58233 0.60170 0.61177 0.61641 0.62483 0.63448 0.63986 0.64265 0.66302 0.66315 0.66611 0.67326 0.68254 0.68747 0.70492 0.70992 0.71612 0.72676 0.73804 0.74681 0.75334 0.76458 0.77536 0.78196 0.83455 0.84734 0.85121 0.86488 0.87785 0.91525 0.92697 0.93725 0.94566 0.96664 0.98881 0.99863 1.00103 1.01106 1.02663 1.02908 1.03701 1.04510 1.06566 1.07504 1.08017 1.10883 1.12949 1.14518 1.15076 1.15698 1.18107 1.19755 1.20112 1.20372 1.22486 1.23153 1.24061 1.25491 1.27598 1.28590 1.29867 1.33542 1.36129 1.37132 1.38923 1.40632 1.42081 1.44233 1.45130 1.45647 1.46432 1.48191 1.50460 1.50767 1.51059 1.54094 1.55432 1.55619 1.56008 1.56420 1.56994 1.58157 1.58558 1.59258 1.60810 1.62806 1.64176 1.66148 1.66273 1.67321 1.68126 1.69583 1.70473 1.71280 1.72806 1.73407 1.74732 1.75583 1.77362 1.79552 1.80484 1.81946 1.83707 1.84231 1.86017 1.88098 1.90637 1.91723 1.98875 1.99417 2.00018 2.00391 2.02250 2.04023 2.06898 2.07465 2.08546 2.12122 2.12983 2.13781 2.15173 2.17109 2.18797 2.23748 2.28992 2.32847 2.35593 2.39631 2.42813 2.43939 2.44691 2.47025 2.47895 2.48561 2.49448 2.51022 2.51264 2.52097 2.52575 2.52932 2.53607 2.55376 2.56411 2.57058 2.59109 2.60462 2.61651 2.61885 2.63041 2.66147 2.70573 2.72244 2.74445 2.76458 2.77324 2.79191 2.81920 2.83946 2.84734 2.85423 2.86214 2.86854 2.88444 2.90523 2.91365 2.94919 2.95582 2.96265 2.97664 2.99871 3.00484 3.01311 3.01817 3.04004 3.06336 3.08216 3.10584 3.11314 3.13321 3.14212 3.21495 3.27059 3.29235 3.34332 3.35850 3.38531 3.42670 3.44503 3.59809 3.61724 3.64712 3.66416 3.74104 3.77862 3.79157 3.80274 3.80843 3.81597 3.81979 3.87670 3.91092 3.92527 3.98568 4.00570 4.06564 4.13983 4.39213 4.85283 4.98255 4.98701 5.01100 5.03038 5.04047 5.06412 5.07273 5.13497 5.14048 5.16203 5.26204 5.27702 5.42094 5.48191 5.58404 5.78180 7.29494 13.95820 14.01724 14.08621 23.68343 23.85843 23.90304 23.91020 23.93482 23.98072 24.21453 35.59910 49.87651 49.89250 49.90760 49.94286 50.03628 163.38339 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.628321 -0.166602 -0.325180 -0.282839 -0.473144 -0.511387 -0.265522 0.048787 0.339882 -0.592066 -0.263857 -0.324637 -0.287994 -0.243848 0.175763 0.184353 0.191525 0.190716 0.320674 0.182457 0.198833 0.191376 0.189591 0.194675 0.190224 0.163048 0.173707 0.173144 0.00000 -0.6457 7.2155 -2.6243 7.7050 -79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300 7.0506 4.1261 -11.1767 9.3169 -2.5054 2.6300 -83.9527 19.8076 -9.1015 -0.7236 88.4549 -50.7864 8.0270 14.3420 1.6049 -7.2006 -3408.0841 -817.3941 -394.0588 197.8179 -0.8906 26.4771 7.6677 29.1138 7.8768 -809.5281 -760.2444 -202.2010 0.8056 -28.9021 -4.6769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON14 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Monocrotophos CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7554235 RMSD=1.975e-09 Dipole=-0.565911,2.0973622,-2.1142629 Quadrupole=3.7162958,3.3174168,-7.0337127,5.3347175,-5.2347067,-3.9035923 PG=C01 [X(C7H14N1O5P1)] 0 -1.8553992912 -0.1844693257 0.3144285628 0 -0.7099070244 -1.2337510317 -0.1171924793 0 -1.5443154352 1.1723384319 -0.4754465441 0 -3.0443678142 -0.8461871012 -0.5045250272 0 -2.0367823336 0.0021710062 1.7771094088 0 3.5242706081 -0.5224019557 0.7036250434 0 3.382247566 0.8842940234 -1.059751329 0 0.6324008885 -1.0920831384 0.2968053418 0 1.4024525106 -0.2701292147 -0.4256623157 0 0.9487387843 -1.9607167676 1.4581198127 0 2.8418166293 -0.0036758 -0.1928711162 0 -1.0577867509 2.3639124038 0.2056938465 0 -4.3874299514 -0.2900514191 -0.4087108736 0 4.7833584501 1.2699362222 -0.9946137616 0 0.932836737 0.2516495709 -1.2524914769 0 0.322580361 -1.6713938537 2.308659738 0 1.9977448255 -1.8898974415 1.7307279344 0 0.6980317428 -2.9970435348 1.2080370881 0 2.8046099883 1.282596767 -1.7854413963 0 -0.9019562346 3.1027459578 -0.5783464625 0 -0.1167007825 2.1555368666 0.7164411028 0 -1.8043753794 2.7203685387 0.9161619717 0 -4.3893183579 0.7480825127 -0.7471152956 0 -4.751215012 -0.3612299768 0.6175956839 0 -5.0027652218 -0.8985745684 -1.0677784653 0 4.9792276748 1.9966594923 -1.7823488511 0 5.4351814614 0.403881194 -1.1382901923 0 5.0194773764 1.7204991945 -0.0269900969 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8554,-.1845,.3144;-.7099,-1.2338,-.1172;-1.5443,1.1723,-.4754;-3.0444,-.8462,-.5045;-2.0368,.0022,1.7771;3.5243,-.5224,.7036;3.3822,.8843,-1.0598;.6324,-1.0921,.2968;1.4025,-.2701,-.4257;.9487,-1.9607,1.4581;2.8418,-.0037,-.1929;-1.0578,2.3639,.2057;-4.3874,-.2901,-.4087;4.7834,1.2699,-.9946;.9328,.2516,-1.2525;.3226,-1.6714,2.3087;1.9977,-1.8899,1.7307;.698,-2.997,1.208;2.8046,1.2826,-1.7854;-.902,3.1027,-.5783;-.1167,2.1555,.7164;-1.8044,2.7204,.9162;-4.3893,.7481,-.7471;-4.7512,-.3612,.6176;-5.0028,-.8986,-1.0678;4.9792,1.9967,-1.7823;5.4352,.4039,-1.1383;5.0195,1.7205,-.027; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Monocrotophos CONF32 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1114.0663549245 28 28 28 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 -0.0251664028 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.612278 0.000000 1.600501 2.571741 0.000000 1.588144 2.397903 2.515044 0.000000 1.485655 2.622305 2.585696 2.634539 0.000000 5.404306 4.371272 5.472926 6.686664 5.687957 0.000000 5.519381 4.703218 4.969447 6.678640 6.179952 2.260190 0.000000 2.648249 1.411827 3.234513 3.771104 3.242411 2.975391 3.648009 0.000000 3.341956 2.342175 3.281255 4.484671 4.093249 2.416825 2.377888 1.338113 0.000000 3.510880 2.400249 4.446351 4.586835 3.587202 3.044893 4.511732 1.484333 2.571493 0.000000 4.727989 3.759462 4.549837 5.954336 5.261329 1.240373 1.353528 2.511161 1.482214 3.184262 0.000000 2.672500 3.628837 1.456197 3.841309 3.000933 5.438198 4.848147 3.848239 3.659175 4.929212 4.579436 0.000000 2.635386 3.807851 3.197865 1.456806 3.223158 7.992890 7.884848 5.132223 5.789942 5.894987 7.238135 4.302039 0.000000 6.921126 6.100351 6.349686 8.123513 7.470207 2.771605 1.454673 4.947459 3.758461 5.581875 2.456515 6.062714 9.320955 0.000000 3.227956 2.488760 2.754587 4.193192 4.249630 3.337825 2.537125 2.072728 1.084638 3.498890 2.198224 3.248160 5.413930 3.991231 0.000000 3.306282 2.672512 4.395835 4.464450 2.941081 3.761268 5.219128 2.116400 3.256714 1.095080 3.922434 4.755163 5.610384 6.281845 4.092958 0.000000 4.445347 3.343160 5.175972 5.613251 4.456398 2.292437 4.171302 2.134668 2.761891 1.086160 2.823211 5.454989 6.921500 5.017139 3.823591 1.785476 0.000000 3.902451 2.616816 5.024538 4.643771 4.098578 3.790239 5.235710 2.112706 3.255955 1.095157 3.939366 5.729523 5.983611 6.304656 4.082076 1.763429 1.785562 0.000000 5.317652 4.633238 4.543280 6.354763 6.145758 3.157750 1.009424 3.833190 2.495196 4.948134 2.047477 4.477943 7.489596 2.130966 2.202368 5.625673 4.804081 5.631510 0.000000 3.537214 4.365175 2.037078 4.493267 4.055807 5.863159 4.848472 4.551564 4.087774 5.762892 4.879988 1.088521 4.867071 5.987927 3.456832 5.711979 6.218246 6.554278 4.302169 0.000000 2.942841 3.540355 2.103654 4.367189 3.073876 4.519756 4.124749 3.359209 3.081571 4.316109 3.773841 1.090837 5.048366 5.265223 2.933089 4.168156 4.676024 5.239708 3.944046 1.786143 0.000000 2.966946 4.230927 2.097761 4.034384 2.860741 6.241410 5.846064 4.566866 4.585555 5.457647 5.498861 1.090514 4.182115 7.010924 4.276676 5.074502 6.031102 6.247882 5.532503 1.787212 1.790857 0.000000 2.901254 4.226409 2.889263 2.099866 3.530229 8.145162 7.779044 5.449187 5.889372 6.379303 7.291203 3.823330 1.091899 9.190843 5.369095 6.115032 7.341200 6.612845 7.288102 4.211249 4.730559 3.652168 0.000000 2.917002 4.199211 3.718975 2.099444 2.974000 8.277502 8.397502 5.442460 6.242140 5.979491 7.644529 4.608414 1.091197 9.806529 6.015089 5.506326 7.008876 6.081975 8.097360 5.314715 5.274714 4.274255 1.795544 0.000000 3.510891 4.409602 4.074360 2.038460 4.207349 8.717208 8.572463 5.801261 6.467926 6.552000 7.943788 5.275264 1.087800 10.023772 6.048843 6.352707 7.604045 6.487064 8.138038 5.750369 6.031970 5.221347 1.786231 1.786758 0.000000 7.474351 6.750893 6.704037 8.607711 8.116164 3.826570 2.076018 5.723471 4.446600 6.512012 3.331112 6.366532 9.739107 1.089504 4.438365 7.202453 6.027958 7.225518 2.288855 6.104209 5.677824 7.336415 9.507908 10.295673 10.417926 0.000000 7.457152 6.441009 7.052891 8.594596 8.030639 2.811091 2.109858 5.231072 4.150305 5.697441 2.790244 6.914235 9.874083 1.093420 4.506365 6.505914 5.030771 6.285867 2.847956 6.910624 6.109969 7.873885 9.838307 10.364902 10.519130 1.777540 0.000000 7.142087 6.446827 6.601891 8.475938 7.483196 2.792856 2.108638 5.221293 4.147820 5.685755 2.782535 6.115657 9.626938 1.093186 4.512206 6.246682 5.025476 6.515780 2.861738 6.105569 5.207905 6.960908 9.486285 10.010770 10.410962 1.777405 1.772366 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8898,-.0801,.0928;-.7974,-.9554,-.7072;-1.4223,1.4457,-.0304;-3.0625,-.2134,-.9699;-2.1619,-.5124,1.4878;3.4076,-1.0769,.4806;3.4984,.9497,-.5158;.5183,-1.1345,-.2276;1.3976,-.1641,-.503;.6844,-2.4389,.4609;2.8322,-.1637,-.1304;-.8989,2.1836,1.1107;-4.3638,.3789,-.6907;4.916,1.1322,-.2451;1.029,.7016,-1.0427;.0217,-2.4763,1.3319;1.7133,-2.5933,.7727;.376,-3.2423,-.2165;3.0059,1.672,-1.0206;-.6323,3.1654,.7235;-.0153,1.6876,1.5146;-1.6662,2.2777,1.8798;-4.264,1.4574,-.5527;-4.805,-.0833,.1938;-4.9735,.1696,-1.5669;5.2218,2.1006,-.6395;5.5102,.3487,-.7232;5.1145,1.106,.8296; 1.2380477 0.3029404 0.2720069 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= 400 RedAO= T EigKep= 3.95D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75542345430 -1047.75542345 1 1.044463315947e+03 -4.695245166749e+03 1.488977513848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8126 257.63 0.0001 0.000 58 60 0.69976 -1047.57856519 2 Singlet-A 5.4514 227.43 0.4825 0.000 57 60 -0.15007 59 60 0.68402 3 Singlet-A 5.7477 215.71 0.2214 0.000 57 60 0.67764 59 60 0.14376 4 Singlet-A 6.2187 199.37 0.0006 0.000 59 61 0.64411 59 62 -0.24980 5 Singlet-A 6.3187 196.22 0.0184 0.000 52 60 -0.11126 56 60 0.68024 6 Singlet-A 6.5381 189.63 0.0012 0.000 57 61 0.50516 57 62 -0.11200 59 61 0.17264 59 62 0.41240 7 Singlet-A 6.6054 187.70 0.0265 0.000 58 61 0.65136 58 62 -0.23573 8 Singlet-A 6.6440 186.61 0.0037 0.000 55 60 0.69633 56 60 -0.10322 9 Singlet-A 6.7739 183.03 0.0025 0.000 57 61 -0.43306 57 62 0.16894 59 61 0.16601 59 62 0.47776 10 Singlet-A 6.9651 178.01 0.0067 0.000 57 62 0.16953 59 62 -0.10933 59 63 0.53621 59 64 0.13346 59 65 0.32370 PT6810.700S 2024-05-16T20:20:04.000 -77.21362 -19.17649 -19.16911 -19.16601 -19.10529 -19.09467 -14.34444 -10.28358 -10.26626 -10.22961 -10.22768 -10.19702 -10.18385 -10.16685 -6.69350 -4.85601 -4.85558 -4.85413 -1.12207 -1.06498 -1.05129 -1.04373 -0.98838 -0.92727 -0.81397 -0.74648 -0.73212 -0.70895 -0.69825 -0.63694 -0.59468 -0.56821 -0.53675 -0.53319 -0.51069 -0.49489 -0.47707 -0.47000 -0.46459 -0.45764 -0.45563 -0.45189 -0.44106 -0.43356 -0.41826 -0.40229 -0.39464 -0.39040 -0.38690 -0.37836 -0.37023 -0.35506 -0.34470 -0.33482 -0.31552 -0.31107 -0.27542 -0.27263 -0.26131 -0.04572 -0.00368 0.00940 0.01752 0.02342 0.02761 0.03489 0.04228 0.04469 0.04737 0.05172 0.06041 0.06283 0.06635 0.06747 0.07799 0.07975 0.08503 0.08595 0.09180 0.09795 0.10274 0.10750 0.11162 0.11575 0.12022 0.12461 0.12900 0.13312 0.13605 0.14417 0.14890 0.15699 0.16206 0.16405 0.16924 0.17223 0.17585 0.17821 0.18430 0.18728 0.18833 0.19404 0.19568 0.20388 0.21061 0.21670 0.22193 0.22736 0.23210 0.23239 0.23812 0.24278 0.24852 0.25249 0.25580 0.26174 0.26717 0.27292 0.27749 0.27972 0.28525 0.29297 0.29556 0.30353 0.31031 0.31523 0.32148 0.32252 0.32832 0.32944 0.33784 0.34752 0.35424 0.36108 0.37404 0.37968 0.38239 0.38715 0.41077 0.41999 0.42425 0.42759 0.43578 0.43859 0.44696 0.45215 0.46537 0.46841 0.48024 0.48506 0.49497 0.50703 0.52594 0.53311 0.54145 0.55179 0.55794 0.56607 0.58233 0.60170 0.61177 0.61641 0.62483 0.63448 0.63986 0.64265 0.66302 0.66315 0.66611 0.67326 0.68254 0.68747 0.70492 0.70992 0.71612 0.72676 0.73804 0.74681 0.75334 0.76458 0.77536 0.78196 0.83455 0.84734 0.85121 0.86488 0.87785 0.91525 0.92697 0.93725 0.94566 0.96664 0.98881 0.99863 1.00103 1.01106 1.02663 1.02908 1.03701 1.04510 1.06566 1.07504 1.08017 1.10883 1.12949 1.14518 1.15076 1.15698 1.18107 1.19755 1.20112 1.20372 1.22486 1.23153 1.24061 1.25491 1.27598 1.28590 1.29867 1.33542 1.36129 1.37132 1.38923 1.40632 1.42081 1.44233 1.45130 1.45647 1.46432 1.48191 1.50460 1.50767 1.51059 1.54094 1.55432 1.55619 1.56008 1.56420 1.56994 1.58157 1.58558 1.59258 1.60810 1.62806 1.64176 1.66148 1.66273 1.67321 1.68126 1.69583 1.70473 1.71280 1.72806 1.73407 1.74732 1.75583 1.77362 1.79552 1.80484 1.81946 1.83707 1.84231 1.86017 1.88098 1.90637 1.91723 1.98875 1.99417 2.00018 2.00391 2.02250 2.04023 2.06898 2.07465 2.08546 2.12122 2.12983 2.13781 2.15173 2.17109 2.18797 2.23748 2.28992 2.32847 2.35593 2.39631 2.42813 2.43939 2.44691 2.47025 2.47895 2.48561 2.49448 2.51022 2.51264 2.52097 2.52575 2.52932 2.53607 2.55376 2.56411 2.57058 2.59109 2.60462 2.61651 2.61885 2.63041 2.66147 2.70573 2.72244 2.74445 2.76458 2.77324 2.79191 2.81920 2.83946 2.84734 2.85423 2.86214 2.86854 2.88444 2.90523 2.91365 2.94919 2.95582 2.96265 2.97664 2.99871 3.00484 3.01311 3.01817 3.04004 3.06336 3.08216 3.10584 3.11314 3.13321 3.14212 3.21495 3.27059 3.29235 3.34332 3.35850 3.38531 3.42670 3.44503 3.59809 3.61724 3.64712 3.66416 3.74104 3.77862 3.79157 3.80274 3.80843 3.81597 3.81979 3.87670 3.91092 3.92527 3.98568 4.00570 4.06564 4.13983 4.39213 4.85283 4.98255 4.98701 5.01100 5.03038 5.04047 5.06412 5.07273 5.13497 5.14048 5.16203 5.26204 5.27702 5.42094 5.48191 5.58404 5.78180 7.29494 13.95820 14.01724 14.08621 23.68343 23.85843 23.90304 23.91020 23.93482 23.98072 24.21453 35.59910 49.87651 49.89250 49.90760 49.94286 50.03628 163.38339 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.628321 -0.166602 -0.325180 -0.282839 -0.473144 -0.511387 -0.265522 0.048787 0.339882 -0.592066 -0.263857 -0.324637 -0.287994 -0.243848 0.175763 0.184353 0.191525 0.190716 0.320674 0.182457 0.198833 0.191376 0.189591 0.194675 0.190224 0.163048 0.173707 0.173144 -0.00000 -0.6457 7.2155 -2.6243 7.7050 -79.1044 -82.0289 -97.3317 9.3169 -2.5054 2.6300 7.0506 4.1261 -11.1767 9.3169 -2.5054 2.6300 -83.9527 19.8076 -9.1015 -0.7236 88.4549 -50.7864 8.0270 14.3420 1.6049 -7.2006 -3408.0841 -817.3941 -394.0588 197.8179 -0.8906 26.4771 7.6677 29.1138 7.8768 -809.5281 -760.2444 -202.2010 0.8056 -28.9021 -4.6769 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON14 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Monocrotophos CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7554235 RMSD=2.541e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.8553992912 -0.1844693257 0.3144285628 0 -0.7099070244 -1.2337510317 -0.1171924793 0 -1.5443154352 1.1723384319 -0.4754465441 0 -3.0443678142 -0.8461871012 -0.5045250272 0 -2.0367823336 0.0021710062 1.7771094088 0 3.5242706081 -0.5224019557 0.7036250434 0 3.382247566 0.8842940234 -1.059751329 0 0.6324008885 -1.0920831384 0.2968053418 0 1.4024525106 -0.2701292147 -0.4256623157 0 0.9487387843 -1.9607167676 1.4581198127 0 2.8418166293 -0.0036758 -0.1928711162 0 -1.0577867509 2.3639124038 0.2056938465 0 -4.3874299514 -0.2900514191 -0.4087108736 0 4.7833584501 1.2699362222 -0.9946137616 0 0.932836737 0.2516495709 -1.2524914769 0 0.322580361 -1.6713938537 2.308659738 0 1.9977448255 -1.8898974415 1.7307279344 0 0.6980317428 -2.9970435348 1.2080370881 0 2.8046099883 1.282596767 -1.7854413963 0 -0.9019562346 3.1027459578 -0.5783464625 0 -0.1167007825 2.1555368666 0.7164411028 0 -1.8043753794 2.7203685387 0.9161619717 0 -4.3893183579 0.7480825127 -0.7471152956 0 -4.751215012 -0.3612299768 0.6175956839 0 -5.0027652218 -0.8985745684 -1.0677784653 0 4.9792276748 1.9966594923 -1.7823488511 0 5.4351814614 0.403881194 -1.1382901923 0 5.0194773764 1.7204991945 -0.0269900969 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8554,-.1845,.3144;-.7099,-1.2338,-.1172;-1.5443,1.1723,-.4754;-3.0444,-.8462,-.5045;-2.0368,.0022,1.7771;3.5243,-.5224,.7036;3.3822,.8843,-1.0598;.6324,-1.0921,.2968;1.4025,-.2701,-.4257;.9487,-1.9607,1.4581;2.8418,-.0037,-.1929;-1.0578,2.3639,.2057;-4.3874,-.2901,-.4087;4.7834,1.2699,-.9946;.9328,.2516,-1.2525;.3226,-1.6714,2.3087;1.9977,-1.8899,1.7307;.698,-2.997,1.208;2.8046,1.2826,-1.7854;-.902,3.1027,-.5783;-.1167,2.1555,.7164;-1.8044,2.7204,.9162;-4.3893,.7481,-.7471;-4.7512,-.3612,.6176;-5.0028,-.8986,-1.0678;4.9792,1.9967,-1.7823;5.4352,.4039,-1.1383;5.0195,1.7205,-.027; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Monocrotophos CONF32 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 980 764 59 59 1114.0663549245 28 28 28 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 -0.0251664028 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.612278 0.000000 1.600501 2.571741 0.000000 1.588144 2.397903 2.515044 0.000000 1.485655 2.622305 2.585696 2.634539 0.000000 5.404306 4.371272 5.472926 6.686664 5.687957 0.000000 5.519381 4.703218 4.969447 6.678640 6.179952 2.260190 0.000000 2.648249 1.411827 3.234513 3.771104 3.242411 2.975391 3.648009 0.000000 3.341956 2.342175 3.281255 4.484671 4.093249 2.416825 2.377888 1.338113 0.000000 3.510880 2.400249 4.446351 4.586835 3.587202 3.044893 4.511732 1.484333 2.571493 0.000000 4.727989 3.759462 4.549837 5.954336 5.261329 1.240373 1.353528 2.511161 1.482214 3.184262 0.000000 2.672500 3.628837 1.456197 3.841309 3.000933 5.438198 4.848147 3.848239 3.659175 4.929212 4.579436 0.000000 2.635386 3.807851 3.197865 1.456806 3.223158 7.992890 7.884848 5.132223 5.789942 5.894987 7.238135 4.302039 0.000000 6.921126 6.100351 6.349686 8.123513 7.470207 2.771605 1.454673 4.947459 3.758461 5.581875 2.456515 6.062714 9.320955 0.000000 3.227956 2.488760 2.754587 4.193192 4.249630 3.337825 2.537125 2.072728 1.084638 3.498890 2.198224 3.248160 5.413930 3.991231 0.000000 3.306282 2.672512 4.395835 4.464450 2.941081 3.761268 5.219128 2.116400 3.256714 1.095080 3.922434 4.755163 5.610384 6.281845 4.092958 0.000000 4.445347 3.343160 5.175972 5.613251 4.456398 2.292437 4.171302 2.134668 2.761891 1.086160 2.823211 5.454989 6.921500 5.017139 3.823591 1.785476 0.000000 3.902451 2.616816 5.024538 4.643771 4.098578 3.790239 5.235710 2.112706 3.255955 1.095157 3.939366 5.729523 5.983611 6.304656 4.082076 1.763429 1.785562 0.000000 5.317652 4.633238 4.543280 6.354763 6.145758 3.157750 1.009424 3.833190 2.495196 4.948134 2.047477 4.477943 7.489596 2.130966 2.202368 5.625673 4.804081 5.631510 0.000000 3.537214 4.365175 2.037078 4.493267 4.055807 5.863159 4.848472 4.551564 4.087774 5.762892 4.879988 1.088521 4.867071 5.987927 3.456832 5.711979 6.218246 6.554278 4.302169 0.000000 2.942841 3.540355 2.103654 4.367189 3.073876 4.519756 4.124749 3.359209 3.081571 4.316109 3.773841 1.090837 5.048366 5.265223 2.933089 4.168156 4.676024 5.239708 3.944046 1.786143 0.000000 2.966946 4.230927 2.097761 4.034384 2.860741 6.241410 5.846064 4.566866 4.585555 5.457647 5.498861 1.090514 4.182115 7.010924 4.276676 5.074502 6.031102 6.247882 5.532503 1.787212 1.790857 0.000000 2.901254 4.226409 2.889263 2.099866 3.530229 8.145162 7.779044 5.449187 5.889372 6.379303 7.291203 3.823330 1.091899 9.190843 5.369095 6.115032 7.341200 6.612845 7.288102 4.211249 4.730559 3.652168 0.000000 2.917002 4.199211 3.718975 2.099444 2.974000 8.277502 8.397502 5.442460 6.242140 5.979491 7.644529 4.608414 1.091197 9.806529 6.015089 5.506326 7.008876 6.081975 8.097360 5.314715 5.274714 4.274255 1.795544 0.000000 3.510891 4.409602 4.074360 2.038460 4.207349 8.717208 8.572463 5.801261 6.467926 6.552000 7.943788 5.275264 1.087800 10.023772 6.048843 6.352707 7.604045 6.487064 8.138038 5.750369 6.031970 5.221347 1.786231 1.786758 0.000000 7.474351 6.750893 6.704037 8.607711 8.116164 3.826570 2.076018 5.723471 4.446600 6.512012 3.331112 6.366532 9.739107 1.089504 4.438365 7.202453 6.027958 7.225518 2.288855 6.104209 5.677824 7.336415 9.507908 10.295673 10.417926 0.000000 7.457152 6.441009 7.052891 8.594596 8.030639 2.811091 2.109858 5.231072 4.150305 5.697441 2.790244 6.914235 9.874083 1.093420 4.506365 6.505914 5.030771 6.285867 2.847956 6.910624 6.109969 7.873885 9.838307 10.364902 10.519130 1.777540 0.000000 7.142087 6.446827 6.601891 8.475938 7.483196 2.792856 2.108638 5.221293 4.147820 5.685755 2.782535 6.115657 9.626938 1.093186 4.512206 6.246682 5.025476 6.515780 2.861738 6.105569 5.207905 6.960908 9.486285 10.010770 10.410962 1.777405 1.772366 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8898,-.0801,.0928;-.7974,-.9554,-.7072;-1.4223,1.4457,-.0304;-3.0625,-.2134,-.9699;-2.1619,-.5124,1.4878;3.4076,-1.0769,.4806;3.4984,.9497,-.5158;.5183,-1.1345,-.2276;1.3976,-.1641,-.503;.6844,-2.4389,.4609;2.8322,-.1637,-.1304;-.8989,2.1836,1.1107;-4.3638,.3789,-.6907;4.916,1.1322,-.2451;1.029,.7016,-1.0427;.0217,-2.4763,1.3319;1.7133,-2.5933,.7727;.376,-3.2423,-.2165;3.0059,1.672,-1.0206;-.6323,3.1654,.7235;-.0153,1.6876,1.5146;-1.6662,2.2777,1.8798;-4.264,1.4574,-.5527;-4.805,-.0833,.1938;-4.9735,.1696,-1.5669;5.2218,2.1006,-.6395;5.5102,.3487,-.7232;5.1145,1.106,.8296; 1.2380477 0.3029404 0.2720069 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= 680 RedAO= T EigKep= 2.32D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 761 761 761 761 761 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75959029652 -1047.84324599816 -0.083655701647 -1047.84283137369 0.000414624472 -1047.84495936152 -0.002127987832 -1047.84502209713 -0.000062735612 -1047.84502939005 -0.000007292912 -1047.84503061220 -0.000001222157 -1047.84503065249 -0.000000040287 -1047.84503065831 -0.000000005818 -1047.84503065852 -0.000000000206 -1047.84503065866 -0.000000000149 -1047.84503066 11 1.044159436631e+03 -4.695650971089e+03 1.489597590300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245539927 LenY= 4244955467 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. 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4.25446 4.26469 4.26949 4.27153 4.28117 4.28272 4.29633 4.30146 4.31741 4.32680 4.34873 4.35200 4.36432 4.38263 4.39153 4.40033 4.41265 4.42231 4.43277 4.44856 4.46227 4.46635 4.48469 4.49532 4.49946 4.50155 4.52835 4.55106 4.57100 4.58316 4.59781 4.62856 4.64089 4.69218 4.71872 4.73017 4.74653 4.77913 4.78571 4.83528 4.87200 4.94834 4.95126 5.01935 5.03404 5.04542 5.05794 5.08068 5.08603 5.09001 5.09843 5.12323 5.13773 5.14881 5.16647 5.19087 5.23380 5.24159 5.25344 5.27623 5.28817 5.31680 5.31821 5.33339 5.35174 5.37033 5.38897 5.40284 5.42206 5.45483 5.45936 5.49835 5.54493 5.55060 5.58949 5.59963 5.60160 5.61019 5.63268 5.63556 5.68776 5.70132 5.71040 5.73764 5.75619 5.75833 5.77172 5.77924 5.78090 5.78724 5.82196 5.82880 5.85324 5.86201 5.87896 5.91447 5.92416 5.97980 6.02946 6.09848 6.19706 6.24516 6.27193 6.32518 6.34357 6.37440 6.43193 6.52381 6.61759 6.82945 6.95083 7.13563 7.18635 7.26256 7.26929 7.27463 7.29149 7.33044 7.33376 7.35169 7.35451 7.38336 7.38716 7.47256 7.51822 7.57475 7.68566 7.70340 7.79725 7.87130 7.90730 7.92950 7.93738 7.94856 7.95528 7.98023 8.00407 8.07067 8.07443 8.11071 8.12618 8.13703 8.24488 8.42185 8.47215 8.48119 8.64361 10.36353 10.59202 10.79107 11.18517 11.31315 14.12895 14.22294 14.26877 14.36460 14.37282 14.38775 14.39491 14.39819 14.40981 14.41486 14.42241 14.45196 14.47988 14.51228 14.51492 14.51967 14.54310 14.58735 14.63370 14.66600 14.79420 14.82576 14.84580 14.87302 14.89415 15.01264 15.08993 15.14190 24.25596 24.26447 24.28396 24.37330 24.55948 25.14689 25.74219 36.12811 50.12144 50.14076 50.14863 50.19781 50.43233 164.60750 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.977206 -0.616663 -0.543619 -0.455563 -0.644959 -0.887388 -0.754961 0.765586 -0.389548 -0.191473 0.557165 -0.140106 -0.127593 -0.030161 0.154118 0.173897 0.195299 0.175961 0.260959 0.163482 0.200946 0.172714 0.180719 0.182252 0.167083 0.147856 0.153044 0.153743 -0.00000 -0.6692 7.0643 -2.9160 7.6717 -79.3482 -81.5414 -96.3510 9.4109 -1.9645 2.6245 6.3987 4.2055 -10.6041 9.4109 -1.9645 2.6245 -83.0168 19.5361 -9.6366 -1.4086 86.5276 -51.6575 6.6307 13.5164 0.7932 -7.2390 -3428.3821 -817.5879 -390.8909 198.4961 0.7397 25.9536 6.9222 29.2960 7.4898 -806.8191 -754.9901 -201.8839 1.3268 -27.4940 -3.6674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON14 APULGAR 2024-05-16T00:00:00.000 0 Single Point Monocrotophos CONF32 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8450307 RMSD=4.775e-09 Dipole=-0.5731246,1.9939949,-2.1921389 Quadrupole=3.2511393,3.4722185,-6.7233578,5.5338582,-4.8526291,-3.7537899 PG=C01 [X(C7H14N1O5P1)] 0 -1.8553992912 -0.1844693257 0.3144285628 0 -0.7099070244 -1.2337510317 -0.1171924793 0 -1.5443154352 1.1723384319 -0.4754465441 0 -3.0443678142 -0.8461871012 -0.5045250272 0 -2.0367823336 0.0021710062 1.7771094088 0 3.5242706081 -0.5224019557 0.7036250434 0 3.382247566 0.8842940234 -1.059751329 0 0.6324008885 -1.0920831384 0.2968053418 0 1.4024525106 -0.2701292147 -0.4256623157 0 0.9487387843 -1.9607167676 1.4581198127 0 2.8418166293 -0.0036758 -0.1928711162 0 -1.0577867509 2.3639124038 0.2056938465 0 -4.3874299514 -0.2900514191 -0.4087108736 0 4.7833584501 1.2699362222 -0.9946137616 0 0.932836737 0.2516495709 -1.2524914769 0 0.322580361 -1.6713938537 2.308659738 0 1.9977448255 -1.8898974415 1.7307279344 0 0.6980317428 -2.9970435348 1.2080370881 0 2.8046099883 1.282596767 -1.7854413963 0 -0.9019562346 3.1027459578 -0.5783464625 0 -0.1167007825 2.1555368666 0.7164411028 0 -1.8043753794 2.7203685387 0.9161619717 0 -4.3893183579 0.7480825127 -0.7471152956 0 -4.751215012 -0.3612299768 0.6175956839 0 -5.0027652218 -0.8985745684 -1.0677784653 0 4.9792276748 1.9966594923 -1.7823488511 0 5.4351814614 0.403881194 -1.1382901923 0 5.0194773764 1.7204991945 -0.0269900969