Gaussian 16 GINC-BELVIS14 APULGAR Optimization iprobenfos CONF43 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3767,1.7415,-.9668;.9582,.1119,.1813;2.4115,-.1926,-.3995;.1188,-1.1015,-.4119;.854,.3281,1.645;3.5703,.5875,.0023;-.2409,-2.2643,.3858;-1.0686,2.3153,.0123;4.2487,-.0934,1.1709;4.4618,.6999,-1.2131;-1.2759,-3.0168,-.4188;.982,-3.1018,.6961;-2.1896,1.3241,.0743;-2.9296,1.012,-1.0649;-2.5115,.7034,1.277;-3.9689,.0978,-1.001;-3.552,-.2152,1.3421;-4.2819,-.5218,.2038;3.2437,1.5893,.3008;-.6937,-1.9123,1.3165;-1.3775,3.2294,-.4978;-.7259,2.5979,1.0062;4.5618,-1.1059,.9097;5.1377,.4688,1.459;3.5949,-.1448,2.0412;4.801,-.2818,-1.5481;5.3429,1.2938,-.9694;3.9496,1.1909,-2.0413;-.8585,-3.3949,-1.3536;-1.636,-3.8695,.1576;-2.1358,-2.3876,-.6509;.6787,-3.9971,1.24;1.6973,-2.5707,1.3257;1.4886,-3.4186,-.2168;-2.6901,1.4864,-2.0095;-1.9495,.9406,2.1718;-4.5381,-.1324,-1.8926;-3.7906,-.6891,2.2858;-5.0934,-1.2367,.2527; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595579/Gau-26703.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595579/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF43/o #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 iprobenfos CONF43 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0764 1.8376 1.5945 1.5903 1.4832 1.4535 1.4553 1.5131 1.5115 1.0952 1.5116 1.5143 1.0932 1.4977 1.0913 1.0887 1.0915 1.0906 1.0898 1.0913 1.0902 1.0905 1.0914 1.0904 1.0905 1.0906 1.0909 1.0911 1.3938 1.3912 1.3856 1.0838 1.3895 1.0829 1.3905 1.0826 1.3866 1.0826 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 99.8314 101.7564 104.1701 114.3035 101.5092 116.8282 116.2444 121.5653 122.3938 109.231 106.7264 109.1775 112.9582 109.5619 109.0964 105.9767 110.7681 108.165 112.7504 109.2605 109.7614 113.8334 103.5978 108.6552 111.2123 111.6899 107.3674 111.1777 109.7204 111.6574 107.9189 108.6285 107.5992 111.3003 109.716 111.5358 107.9062 108.54 107.7063 111.4999 109.5164 111.465 107.9513 108.6088 107.6608 109.368 112.2454 111.3531 107.1109 107.9363 108.6484 120.781 120.2823 118.9362 120.548 119.7989 119.653 120.578 119.7703 119.6512 120.186 119.782 120.0319 120.1271 119.6877 120.1852 119.6241 120.1439 120.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -165.9629 88.8043 -39.1075 -63.5339 175.5478 61.6066 79.5185 -173.1707 -45.6759 -153.0467 101.5347 -26.3374 92.9123 -144.6626 -26.8746 167.4484 -69.9508 50.38 58.9341 178.2343 -62.5612 -59.6735 59.6267 178.8312 178.4837 -62.2161 56.9884 -61.6005 179.0408 59.7825 58.4537 -60.905 179.8367 -179.4419 61.1994 -58.0589 64.2815 -176.3077 -57.2801 -57.0514 62.3594 -178.613 -179.388 -59.9772 59.0503 -176.5014 64.7654 -57.2971 -57.9312 -176.6645 61.273 64.1236 -54.6097 -176.6722 -67.9851 112.2808 48.5762 -131.1579 168.5076 -11.2264 -179.7677 0.3358 -0.0302 -179.9266 179.8722 0.1296 0.1333 -179.6093 -0.1779 179.7506 179.7186 -0.3529 -0.0285 -179.9547 179.7144 -0.2118 0.2826 -179.9434 -179.6458 0.1283 -0.1798 -179.9537 179.746 -0.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1765.3452598011 39 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= 538 RedAO= T EigKep= 1.82D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00311 0.00520 0.00588 0.00601 0.00617 0.00665 0.00991 0.01095 0.01695 0.02106 0.02217 0.02233 0.02241 0.02245 0.02252 0.02264 0.02314 0.03350 0.03550 0.03939 0.04233 0.05141 0.05387 0.05640 0.05731 0.05749 0.05762 0.05867 0.05870 0.05877 0.05899 0.06201 0.06832 0.07737 0.08065 0.11838 0.13374 0.13701 0.14318 0.14848 0.15480 0.15764 0.15949 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16012 0.16022 0.16033 0.16085 0.16134 0.17041 0.17392 0.18801 0.19342 0.20677 0.20962 0.21898 0.22013 0.22017 0.23412 0.23814 0.24579 0.24959 0.25525 0.26401 0.30939 0.31160 0.31304 0.31538 0.32070 0.33943 0.34282 0.34497 0.34647 0.34660 0.34677 0.34696 0.34720 0.34739 0.34752 0.34762 0.34775 0.34784 0.34836 0.34962 0.35028 0.35466 0.35550 0.35686 0.35688 0.35796 0.36255 0.37712 0.42921 0.42998 0.45867 0.47109 0.47587 0.47674 0.51119 0.53158 0.54219 0.81419 -1.17067630e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.97866 3.53475 3.02958 3.01730 2.82291 2.80022 2.80183 2.86709 2.86341 2.06694 2.86234 2.87002 2.06417 2.84052 2.06308 2.05777 2.06682 2.06698 2.06335 2.06687 2.06639 2.06449 2.06699 2.06651 2.06209 2.06702 2.06443 2.06631 2.64610 2.64283 2.63100 2.05100 2.63612 2.04881 2.63947 2.04974 2.63367 2.04969 2.04955 1.74523 1.79649 1.83063 1.99423 1.78050 2.01994 2.01360 2.11896 2.14226 1.88416 1.85508 1.88369 1.99073 1.92308 1.92260 1.83463 1.91732 1.86367 1.98487 1.92608 1.93111 2.00091 1.78581 1.87585 1.94596 1.95166 1.89389 1.92592 1.91363 1.93510 1.89451 1.90128 1.89262 1.92707 1.91502 1.93484 1.89394 1.89858 1.89356 1.92936 1.91139 1.93147 1.89393 1.90227 1.89468 1.90772 1.94797 1.92785 1.88521 1.89547 1.89843 2.10935 2.09713 2.07670 2.10376 2.08750 2.09193 2.10370 2.08575 2.09372 2.09677 2.09113 2.09529 2.09659 2.08945 2.09713 2.08885 2.09655 2.09778 -2.91105 1.51541 -0.70655 -1.13870 3.03521 1.04253 1.40035 -2.98802 -0.78754 -2.65011 1.76458 -0.44004 1.74364 -2.39691 -0.33472 2.83496 -1.30623 0.78863 1.03682 3.12267 -1.07127 -1.02051 1.06534 -3.12860 3.08997 -1.10737 0.98188 -1.05600 3.14044 1.04929 1.01793 -1.06882 3.12322 -3.09229 1.10415 -0.98700 1.11390 -3.08342 -0.99532 -0.98396 1.10190 -3.09319 3.11726 -1.08007 1.00803 -3.09441 1.10450 -1.00989 -1.04386 -3.12814 1.04066 1.13541 -0.94887 -3.06325 -1.26277 1.88105 0.75580 -2.38357 2.87961 -0.25975 -3.13685 0.00777 0.00254 -3.13602 3.13618 -0.01066 -0.00322 3.13312 -0.00075 3.14037 3.13780 -0.00427 0.00212 3.13876 -3.13419 0.00244 -0.00039 -3.13820 -3.14151 0.00386 -0.00029 3.13752 -3.13691 0.00090 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.97864 3.53474 3.02961 3.01729 2.82290 2.80022 2.80181 2.86709 2.86341 2.06695 2.86233 2.87003 2.06417 2.84052 2.06308 2.05777 2.06682 2.06698 2.06335 2.06687 2.06639 2.06449 2.06699 2.06651 2.06209 2.06702 2.06443 2.06631 2.64610 2.64284 2.63100 2.05100 2.63611 2.04881 2.63947 2.04974 2.63367 2.04969 2.04955 1.74526 1.79646 1.83064 1.99424 1.78050 2.01995 2.01360 2.11895 2.14228 1.88420 1.85505 1.88368 1.99073 1.92310 1.92259 1.83465 1.91730 1.86368 1.98488 1.92608 1.93110 2.00091 1.78580 1.87586 1.94596 1.95166 1.89388 1.92591 1.91362 1.93511 1.89451 1.90128 1.89262 1.92707 1.91502 1.93483 1.89394 1.89858 1.89357 1.92936 1.91139 1.93147 1.89393 1.90227 1.89468 1.90774 1.94795 1.92785 1.88521 1.89547 1.89843 2.10935 2.09713 2.07669 2.10376 2.08750 2.09192 2.10370 2.08575 2.09372 2.09677 2.09113 2.09529 2.09659 2.08945 2.09713 2.08885 2.09656 2.09778 -2.91096 1.51551 -0.70647 -1.13871 3.03521 1.04253 1.40039 -2.98798 -0.78750 -2.65007 1.76465 -0.43998 1.74319 -2.39736 -0.33520 2.83475 -1.30643 0.78842 1.03686 3.12270 -1.07124 -1.02046 1.06538 -3.12855 3.09003 -1.10732 0.98193 -1.05599 3.14045 1.04930 1.01797 -1.06877 3.12326 -3.09224 1.10420 -0.98696 1.11388 -3.08345 -0.99535 -0.98397 1.10189 -3.09320 3.11726 -1.08007 1.00803 -3.09445 1.10445 -1.00992 -1.04390 -3.12818 1.04063 1.13537 -0.94891 -3.06328 -1.26288 1.88095 0.75568 -2.38368 2.87949 -0.25987 -3.13685 0.00777 0.00253 -3.13603 3.13618 -0.01066 -0.00322 3.13313 -0.00075 3.14037 3.13781 -0.00426 0.00212 3.13876 -3.13420 0.00244 -0.00039 -3.13820 -3.14150 0.00387 -0.00029 3.13752 -3.13691 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.001337 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.036056e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1054 1.8705 1.6032 1.5967 1.4938 1.4818 1.4827 1.5172 1.5153 1.0938 1.5147 1.5188 1.0923 1.5031 1.0917 1.0889 1.0937 1.0938 1.0919 1.0937 1.0935 1.0925 1.0938 1.0936 1.0912 1.0938 1.0924 1.0934 1.4003 1.3985 1.3923 1.0853 1.395 1.0842 1.3967 1.0847 1.3937 1.0846 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 99.9945 102.9312 104.8876 114.2608 102.015 115.7343 115.3706 121.4072 122.7425 107.9544 106.2883 107.9274 114.0606 110.1845 110.157 105.1168 109.8546 106.7802 113.7245 110.3563 110.6444 114.6435 102.3196 107.4781 111.4951 111.822 108.5118 110.3469 109.6429 110.8731 108.5473 108.9352 108.439 110.4132 109.7223 110.8579 108.515 108.7805 108.4932 110.5444 109.5145 110.6652 108.5142 108.9918 108.5572 109.3044 111.6103 110.4577 108.0144 108.6023 108.7722 120.8571 120.1568 118.986 120.5366 119.6047 119.8585 120.5332 119.5049 119.9613 120.1361 119.8129 120.051 120.1257 119.7167 120.157 119.6822 120.1237 120.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -166.791 86.8269 -40.4825 -65.2427 173.9047 59.7325 80.2344 -171.2007 -45.1226 -151.84 101.1032 -25.2124 99.9031 -137.3329 -19.1781 162.4312 -74.8414 45.1854 59.4055 178.9158 -61.3792 -58.4709 61.0395 -179.2556 177.0422 -63.4474 56.2575 -60.5044 179.9338 60.12 58.3231 -61.2386 178.9475 -177.1753 63.263 -56.5509 63.8218 -176.6671 -57.0279 -56.377 63.1341 -177.2267 178.6057 -61.8833 57.756 -177.2966 63.2831 -57.8624 -59.8089 -179.2292 59.6253 65.0542 -54.366 -175.5115 -72.3513 107.7763 43.304 -136.5684 164.9898 -14.8826 -179.7283 0.4454 0.1455 -179.6808 179.69 -0.6108 -0.1847 179.5145 -0.0431 179.9297 179.7827 -0.2444 0.1217 179.8378 -179.5761 0.14 -0.0223 -179.8058 -179.9951 0.2214 -0.0167 179.7667 -179.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446408838 PCM SMD-Coulomb. 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4.295031 2.484238 2.484035 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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0.5872597 0.2423456 0.1983031 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.87D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 2.18029656e-02 2.21952567e-01 -2.58737225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004350214 0.007086953 -0.008771315 -0.001007733 0.001147240 -0.006527297 -0.001044114 -0.006858174 -0.002363185 -0.001001337 0.001936655 -0.003304727 -0.000104084 -0.000451041 0.010080838 0.009527382 0.006013381 0.002298078 -0.004074142 -0.008986718 0.005350942 -0.004209334 0.005187380 0.003998591 0.001681985 -0.001524049 0.004343160 0.002156039 0.001342651 -0.003457851 -0.004012986 -0.001233029 -0.001714781 0.003661160 -0.002527949 0.001950000 -0.000332100 0.002302633 0.000498017 0.000226230 0.001560423 -0.004405915 0.001920520 0.000792800 0.004665075 -0.002401307 -0.000989143 -0.004046118 -0.000828029 -0.001993149 0.004095199 -0.003768758 -0.003145524 0.000154912 -0.001910250 -0.000552027 -0.000031051 0.000360047 0.002277856 -0.000319199 0.000167582 0.000297439 -0.001488869 0.000836574 -0.000701272 0.000649466 -0.000370653 -0.001495995 -0.001587669 0.001779499 0.001591572 0.000030919 -0.001966670 -0.000181287 0.000458962 -0.000545605 -0.002239783 0.000150223 0.001732365 0.001191873 0.001065414 -0.002064623 0.000317188 -0.000729248 0.001893686 0.000305043 -0.001359979 -0.000234584 -0.001716878 0.001530625 0.000051189 0.002111753 0.000053226 -0.001239361 -0.001652128 0.001083990 0.000739639 0.001785422 0.000127073 0.000220851 0.000586526 -0.002125180 0.000658518 0.000598923 -0.000774337 0.001212513 0.000076336 0.000406873 -0.000758354 -0.000387587 -0.001320457 -0.000278613 -0.000760652 0.001322623 -0.001023357 -0.001113663 0.000012972 0.010080838 0.002884395 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.66602797744 -1473.66602923007 -0.000001252638 -1473.66602922952 0.000000000558 -1473.66602924275 -0.000000013231 -1473.66602924289 -0.000000000141 -1473.66602924293 -0.000000000043 -1473.66602924314 -0.000000000209 -1473.66602924300 0.000000000141 -1473.66602924 8 1.469329668758e+03 -6.968126732222e+03 2.276667741577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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) PT100104.100S 2022-12-14T20:47:38.000 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 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.016986 0.203571 -0.004211 0.025142 -0.304944 0.021428 -0.077743 -0.935040 -0.533524 -0.510450 -0.676098 -0.465028 1.378727 -0.965611 -0.223978 -0.235292 -0.215763 -0.152629 0.207978 0.198797 0.231133 0.246863 0.166009 0.162965 0.166365 0.165565 0.165256 0.162353 0.165262 0.169047 0.178763 0.163741 0.179747 0.173765 0.155351 0.159808 0.156239 0.157942 0.155480 -0.00000 -88.85868 -77.18932 -19.15547 -19.15255 -19.09790 -10.23887 -10.23636 -10.21206 -10.18908 -10.17613 -10.17563 -10.17539 -10.17492 -10.17463 -10.15888 -10.15784 -10.15776 -10.15556 -7.94548 -6.67083 -5.90901 -5.90569 -5.89944 -4.83305 -4.83248 -4.83157 -1.08443 -1.03692 -0.97970 -0.86606 -0.80895 -0.79527 -0.78364 -0.74989 -0.74374 -0.69358 -0.69236 -0.67249 -0.63116 -0.61018 -0.59571 -0.58621 -0.55692 -0.53284 -0.51637 -0.48497 -0.46839 -0.46678 -0.46301 -0.45741 -0.45073 -0.44194 -0.42672 -0.42422 -0.41875 -0.41352 -0.40001 -0.39761 -0.39001 -0.38924 -0.38579 -0.38432 -0.37222 -0.36636 -0.36054 -0.35541 -0.35224 -0.34317 -0.33985 -0.33553 -0.32429 -0.31549 -0.30420 -0.30188 -0.26526 -0.25876 -0.24876 -0.03072 -0.01763 -0.00877 0.00926 0.01161 0.02016 0.02120 0.02645 0.03311 0.03482 0.03753 0.04588 0.04769 0.04978 0.05300 0.05738 0.05966 0.06462 0.06558 0.06942 0.07411 0.07498 0.07981 0.08462 0.08653 0.09059 0.09696 0.09892 0.10025 0.10581 0.10665 0.11118 0.11370 0.12027 0.12328 0.12451 0.12770 0.13364 0.13481 0.13830 0.13923 0.14185 0.14498 0.14849 0.15374 0.15986 0.16145 0.16465 0.16766 0.16909 0.17440 0.17506 0.18058 0.18264 0.18563 0.18760 0.19209 0.19366 0.19569 0.20161 0.20398 0.20657 0.21141 0.21299 0.21753 0.22060 0.22323 0.22642 0.22745 0.23100 0.23348 0.23608 0.24020 0.24260 0.24487 0.24788 0.24863 0.25313 0.25345 0.25885 0.26098 0.26363 0.26757 0.27500 0.27689 0.28346 0.28514 0.29196 0.29216 0.29639 0.30469 0.30873 0.31296 0.31873 0.32169 0.32566 0.32934 0.33087 0.33744 0.34070 0.34693 0.35442 0.35688 0.35974 0.36527 0.36816 0.37192 0.38452 0.38718 0.39304 0.39973 0.40594 0.40903 0.41920 0.42063 0.43390 0.44363 0.44848 0.46196 0.46691 0.48479 0.48694 0.50595 0.50770 0.51875 0.52145 0.53016 0.54122 0.54473 0.54781 0.55321 0.55829 0.56393 0.56827 0.57602 0.57918 0.58488 0.58792 0.59325 0.60380 0.61826 0.62188 0.62466 0.63076 0.63858 0.64031 0.64936 0.65362 0.66074 0.66782 0.67058 0.67829 0.68380 0.69116 0.69847 0.69977 0.70507 0.70812 0.71065 0.71472 0.71779 0.72780 0.73161 0.73711 0.74038 0.74604 0.74688 0.75267 0.75526 0.76540 0.77009 0.77741 0.77913 0.78678 0.79263 0.80141 0.82024 0.82610 0.84031 0.84420 0.85398 0.86072 0.87750 0.88219 0.88542 0.88910 0.90268 0.91715 0.92227 0.92734 0.93939 0.95409 0.96543 0.97905 0.99044 1.00521 1.00971 1.01513 1.02507 1.03162 1.03750 1.05413 1.07005 1.07382 1.07938 1.09295 1.09629 1.11670 1.12528 1.13304 1.14454 1.15154 1.15991 1.16247 1.18278 1.19487 1.21804 1.22862 1.23564 1.25466 1.27085 1.28275 1.30077 1.33314 1.34441 1.37354 1.38568 1.42158 1.42969 1.44429 1.45459 1.46437 1.46708 1.47309 1.47712 1.48260 1.49500 1.51071 1.51840 1.52758 1.53296 1.53512 1.54808 1.55565 1.56143 1.56407 1.56800 1.58005 1.58466 1.59247 1.59592 1.60380 1.61550 1.62213 1.63292 1.64167 1.64407 1.65078 1.65607 1.65944 1.67251 1.67553 1.67945 1.69163 1.70485 1.71287 1.71855 1.72849 1.73830 1.75549 1.76103 1.76629 1.77734 1.78287 1.79201 1.79467 1.80319 1.81742 1.82744 1.83115 1.84439 1.85328 1.86449 1.87229 1.89419 1.90015 1.90628 1.91369 1.93268 1.94552 1.94752 1.94872 1.95739 1.96254 1.97169 1.98581 1.99684 2.00450 2.01117 2.02385 2.04812 2.06577 2.07572 2.07942 2.09204 2.10387 2.10417 2.12244 2.13834 2.16689 2.18758 2.19378 2.21308 2.23759 2.26272 2.28446 2.29830 2.31925 2.33261 2.35483 2.36508 2.37566 2.38350 2.39253 2.39809 2.42085 2.43311 2.46442 2.47946 2.48772 2.50591 2.51922 2.52079 2.52582 2.53406 2.54040 2.55074 2.55412 2.57326 2.58191 2.59292 2.60196 2.60611 2.61764 2.62932 2.63961 2.65209 2.67219 2.67701 2.69182 2.69694 2.70397 2.71515 2.71706 2.72349 2.72791 2.74222 2.76200 2.78105 2.78519 2.80586 2.80928 2.81997 2.83059 2.85336 2.85630 2.86475 2.86860 2.88744 2.89238 2.89506 2.90235 2.90747 2.91854 2.92568 2.94176 2.94693 2.95299 2.96694 2.97251 2.97550 2.98342 3.00789 3.03231 3.06485 3.09794 3.10555 3.11582 3.13513 3.15363 3.17458 3.18271 3.19325 3.26681 3.27716 3.36854 3.40692 3.41221 3.41929 3.46892 3.51950 3.55479 3.59257 3.63453 3.70038 3.78173 3.78528 3.79458 3.80071 3.80792 3.84434 3.85531 3.85810 3.86335 3.94328 3.95116 3.99467 4.03886 4.13834 4.15031 4.15646 4.16257 4.29160 4.30276 4.30731 4.84575 5.10091 5.11625 5.13156 5.16209 5.18052 5.21909 5.27232 5.45656 5.51744 7.33202 7.97934 14.04432 14.06090 14.08598 17.36629 17.48082 17.49815 23.63796 23.80119 23.82071 23.86583 23.96635 23.96788 23.97500 23.98143 23.98359 23.99496 24.07593 24.09906 24.19426 49.93065 49.93799 49.94942 163.45529 189.17467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.047218 0.251337 -0.047133 0.016239 -0.334196 -0.015935 -0.073438 -0.863541 -0.497326 -0.545951 -0.668405 -0.474024 1.309025 -0.943560 -0.268929 -0.192181 -0.085971 -0.251193 0.216700 0.203505 0.229832 0.248615 0.166938 0.164371 0.167082 0.167842 0.166439 0.164336 0.165296 0.170160 0.187746 0.164971 0.178247 0.174650 0.157343 0.164465 0.158281 0.157454 0.158128 -0.00000 5.13069246e-02 2.54452804e-01 -2.62298631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1304 0.6468 -0.6667 0.9380 -106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197 9.7866 4.8809 -14.6675 4.7033 -1.6665 1.1197 -78.5543 16.4846 -10.2222 3.3564 9.5282 -11.6727 7.3129 0.8890 2.6161 10.5616 -4967.0187 -1870.0117 -718.9982 192.4059 -127.7180 -9.5617 3.5655 5.7494 0.7533 -1207.3455 -984.7108 -441.0405 34.2252 -2.1868 1.2829 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.391,1.7335,-1.0107;.9998,.1135,.1884;2.4695,-.2096,-.3644;.1605,-1.1335,-.35;.9003,.3657,1.6574;3.6451,.5894,.0545;-.2073,-2.284,.5098;-1.1065,2.3059,-.047;4.3773,-.1863,1.1334;4.464,.8292,-1.1976;-1.3291,-2.9855,-.2275;1.01,-3.1606,.7471;-2.24,1.3195,-.0059;-3.0232,1.0777,-1.1412;-2.5283,.6295,1.1758;-4.075,.1668,-1.0941;-3.5824,-.2829,1.2246;-4.3581,-.5169,.0906;3.2808,1.54,.4544;-.5728,-1.8694,1.452;-1.3891,3.2182,-.576;-.7687,2.5762,.9523;4.6971,-1.1599,.7512;5.2634,.3713,1.45;3.7369,-.3405,2.0042;4.7885,-.122,-1.6292;5.351,1.4192,-.951;3.8821,1.374,-1.9446;-.9723,-3.3806,-1.183;-1.6983,-3.8189,.3767;-2.1562,-2.2985,-.4139;.7184,-4.0312,1.3416;1.7911,-2.6256,1.2922;1.4209,-3.5097,-.2042;-2.805,1.6038,-2.0651;-1.9223,.8043,2.0577;-4.6749,-.0106,-1.9802;-3.7927,-.8128,2.1474;-5.1755,-1.2288,.1262; Gaussian 16 GINC-BELVIS14 APULGAR Optimization iprobenfos CONF43 octanol EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.391,1.7335,-1.0107;.9998,.1135,.1884;2.4695,-.2096,-.3644;.1605,-1.1335,-.35;.9003,.3657,1.6574;3.6451,.5894,.0545;-.2073,-2.284,.5098;-1.1065,2.3059,-.047;4.3773,-.1863,1.1334;4.464,.8292,-1.1976;-1.3291,-2.9855,-.2275;1.01,-3.1606,.7471;-2.24,1.3195,-.0059;-3.0232,1.0777,-1.1412;-2.5283,.6295,1.1758;-4.075,.1668,-1.0941;-3.5824,-.2829,1.2246;-4.3581,-.5169,.0906;3.2808,1.54,.4544;-.5728,-1.8694,1.452;-1.3892,3.2182,-.576;-.7687,2.5762,.9523;4.6971,-1.1599,.7512;5.2634,.3713,1.45;3.7369,-.3405,2.0042;4.7885,-.122,-1.6292;5.351,1.4192,-.951;3.8821,1.374,-1.9446;-.9723,-3.3806,-1.183;-1.6983,-3.8189,.3767;-2.1562,-2.2985,-.4139;.7184,-4.0312,1.3416;1.7911,-2.6256,1.2922;1.4209,-3.5097,-.2042;-2.805,1.6038,-2.0651;-1.9223,.8043,2.0577;-4.6749,-.0106,-1.9802;-3.7927,-.8128,2.1474;-5.1755,-1.2288,.1262; Optimization iprobenfos CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1054 1.8705 1.6032 1.5967 1.4938 1.4818 1.4827 1.5172 1.5153 1.0938 1.5147 1.5188 1.0923 1.5031 1.0917 1.0889 1.0937 1.0938 1.0919 1.0937 1.0935 1.0925 1.0938 1.0936 1.0912 1.0938 1.0924 1.0934 1.4003 1.3985 1.3923 1.0853 1.395 1.0842 1.3967 1.0847 1.3937 1.0846 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 99.9945 102.9312 104.8876 114.2608 102.015 115.7343 115.3706 121.4072 122.7425 107.9544 106.2883 107.9274 114.0606 110.1845 110.157 105.1168 109.8546 106.7802 113.7245 110.3563 110.6444 114.6435 102.3196 107.4781 111.4951 111.822 108.5118 110.3469 109.6429 110.8731 108.5473 108.9352 108.439 110.4132 109.7223 110.8579 108.515 108.7805 108.4932 110.5444 109.5145 110.6652 108.5142 108.9918 108.5572 109.3044 111.6103 110.4577 108.0144 108.6023 108.7722 120.8571 120.1568 118.986 120.5366 119.6047 119.8585 120.5332 119.5049 119.9613 120.1361 119.8129 120.051 120.1257 119.7167 120.157 119.6822 120.1237 120.1938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -166.791 86.8269 -40.4825 -65.2427 173.9047 59.7325 80.2344 -171.2007 -45.1226 -151.84 101.1032 -25.2124 99.9031 -137.3329 -19.1781 162.4312 -74.8414 45.1854 59.4055 178.9158 -61.3792 -58.4709 61.0395 -179.2556 177.0422 -63.4474 56.2575 -60.5044 179.9338 60.12 58.3231 -61.2386 178.9475 -177.1753 63.263 -56.5509 63.8218 -176.6671 -57.0279 -56.377 63.1341 -177.2267 178.6057 -61.8833 57.756 -177.2966 63.2831 -57.8624 -59.8089 -179.2292 59.6253 65.0542 -54.366 -175.5115 -72.3513 107.7763 43.304 -136.5684 164.9898 -14.8826 -179.7283 0.4454 0.1455 -179.6808 179.69 -0.6108 -0.1847 179.5145 -0.0431 179.9297 179.7827 -0.2444 0.1217 179.8378 -179.5761 0.14 -0.0223 -179.8058 -179.9951 0.2214 -0.0167 179.7667 -179.7316 0.0518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00196 0.00249 0.00256 0.00299 0.00334 0.00348 0.00394 0.00587 0.00673 0.00921 0.01592 0.01699 0.01751 0.02041 0.02330 0.02391 0.02539 0.02857 0.02891 0.03376 0.03684 0.03709 0.04320 0.04331 0.04370 0.04384 0.04430 0.04451 0.04558 0.04573 0.05065 0.05813 0.05888 0.06401 0.06898 0.06996 0.08906 0.10738 0.10790 0.11404 0.11855 0.11897 0.12131 0.12158 0.12275 0.12278 0.12399 0.12483 0.12522 0.12607 0.12630 0.12716 0.13025 0.13487 0.13723 0.14294 0.14594 0.14726 0.14806 0.14840 0.15235 0.16246 0.17188 0.18401 0.18527 0.18754 0.18956 0.19267 0.19353 0.19449 0.19743 0.20012 0.22845 0.25529 0.26409 0.28506 0.29245 0.29381 0.30934 0.31657 0.31775 0.33312 0.33314 0.33439 0.33459 0.33481 0.33512 0.33640 0.33694 0.33749 0.33805 0.33984 0.34231 0.34237 0.34501 0.34528 0.34566 0.35259 0.35496 0.35521 0.35656 0.35691 0.35816 0.38689 0.40789 0.41267 0.46007 0.46164 0.50195 0.55321 0.57071 Angle between quadratic step and forces= 71.99 degrees. 1 2 0.00029941 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.97866 3.53475 3.02958 3.01730 2.82291 2.80022 2.80183 2.86709 2.86341 2.06694 2.86234 2.87002 2.06417 2.84052 2.06308 2.05777 2.06682 2.06698 2.06335 2.06687 2.06639 2.06449 2.06699 2.06651 2.06209 2.06702 2.06443 2.06631 2.64610 2.64283 2.63100 2.05100 2.63612 2.04881 2.63947 2.04974 2.63367 2.04969 2.04955 1.74523 1.79649 1.83063 1.99423 1.78050 2.01994 2.01360 2.11896 2.14226 1.88416 1.85508 1.88369 1.99073 1.92308 1.92260 1.83463 1.91732 1.86367 1.98487 1.92608 1.93111 2.00091 1.78581 1.87585 1.94596 1.95166 1.89389 1.92592 1.91363 1.93510 1.89451 1.90128 1.89262 1.92707 1.91502 1.93484 1.89394 1.89858 1.89356 1.92936 1.91139 1.93147 1.89393 1.90227 1.89468 1.90772 1.94797 1.92785 1.88521 1.89547 1.89843 2.10935 2.09713 2.07670 2.10376 2.08750 2.09193 2.10370 2.08575 2.09372 2.09677 2.09113 2.09529 2.09659 2.08945 2.09713 2.08885 2.09655 2.09778 -2.91105 1.51541 -0.70655 -1.13870 3.03521 1.04253 1.40035 -2.98802 -0.78754 -2.65011 1.76458 -0.44004 1.74364 -2.39691 -0.33472 2.83496 -1.30623 0.78863 1.03682 3.12267 -1.07127 -1.02051 1.06534 -3.12860 3.08997 -1.10737 0.98188 -1.05600 3.14044 1.04929 1.01793 -1.06882 3.12322 -3.09229 1.10415 -0.98700 1.11390 -3.08342 -0.99532 -0.98396 1.10190 -3.09319 3.11726 -1.08007 1.00803 -3.09441 1.10450 -1.00989 -1.04386 -3.12814 1.04066 1.13541 -0.94887 -3.06325 -1.26277 1.88105 0.75580 -2.38357 2.87961 -0.25975 -3.13685 0.00777 0.00254 -3.13602 3.13618 -0.01066 -0.00322 3.13312 -0.00075 3.14037 3.13780 -0.00427 0.00212 3.13876 -3.13419 0.00244 -0.00039 -3.13820 -3.14151 0.00386 -0.00029 3.13752 -3.13691 0.00090 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00001 0.00002 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 0.00010 0.00012 0.00008 -0.00003 -0.00003 -0.00003 0.00023 0.00023 0.00023 0.00011 0.00016 0.00016 -0.00043 -0.00044 -0.00047 -0.00033 -0.00034 -0.00036 0.00005 0.00004 0.00004 0.00006 0.00005 0.00006 0.00008 0.00007 0.00007 0.00003 0.00002 0.00002 0.00006 0.00005 0.00004 0.00005 0.00005 0.00004 -0.00009 -0.00009 -0.00008 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00006 -0.00007 -0.00004 -0.00011 -0.00009 -0.00011 -0.00009 -0.00013 -0.00011 0.00002 0.00002 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 3.97863 3.53473 3.02964 3.01730 2.82291 2.80020 2.80179 2.86710 2.86342 2.06695 2.86234 2.87004 2.06417 2.84053 2.06308 2.05777 2.06682 2.06698 2.06335 2.06687 2.06639 2.06449 2.06699 2.06651 2.06209 2.06702 2.06443 2.06631 2.64610 2.64284 2.63100 2.05100 2.63611 2.04881 2.63947 2.04974 2.63367 2.04969 2.04955 1.74526 1.79643 1.83066 1.99425 1.78049 2.01995 2.01360 2.11892 2.14227 1.88421 1.85505 1.88369 1.99072 1.92309 1.92259 1.83466 1.91729 1.86369 1.98487 1.92608 1.93109 2.00092 1.78581 1.87586 1.94595 1.95165 1.89388 1.92591 1.91362 1.93511 1.89451 1.90128 1.89262 1.92707 1.91502 1.93482 1.89395 1.89858 1.89357 1.92936 1.91139 1.93147 1.89393 1.90226 1.89469 1.90774 1.94794 1.92784 1.88522 1.89548 1.89843 2.10935 2.09713 2.07670 2.10376 2.08750 2.09192 2.10370 2.08575 2.09372 2.09677 2.09113 2.09529 2.09659 2.08945 2.09713 2.08885 2.09655 2.09778 -2.91095 1.51553 -0.70647 -1.13873 3.03518 1.04250 1.40058 -2.98778 -0.78731 -2.65000 1.76475 -0.43988 1.74320 -2.39735 -0.33519 2.83462 -1.30656 0.78827 1.03687 3.12271 -1.07123 -1.02045 1.06540 -3.12854 3.09005 -1.10729 0.98195 -1.05597 3.14046 1.04931 1.01799 -1.06876 3.12327 -3.09224 1.10420 -0.98696 1.11381 -3.08352 -0.99541 -0.98402 1.10183 -3.09324 3.11722 -1.08011 1.00800 -3.09447 1.10443 -1.00992 -1.04391 -3.12820 1.04063 1.13535 -0.94894 -3.06329 -1.26288 1.88097 0.75569 -2.38366 2.87949 -0.25986 -3.13683 0.00779 0.00254 -3.13602 3.13616 -0.01068 -0.00323 3.13312 -0.00075 3.14037 3.13781 -0.00426 0.00213 3.13876 -3.13420 0.00244 -0.00039 -3.13821 -3.14151 0.00386 -0.00029 3.13752 -3.13690 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.001020 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.394427e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1054 1.8705 1.6032 1.5967 1.4938 1.4818 1.4827 1.5172 1.5153 1.0938 1.5147 1.5188 1.0923 1.5031 1.0917 1.0889 1.0937 1.0938 1.0919 1.0937 1.0935 1.0925 1.0938 1.0936 1.0912 1.0938 1.0924 1.0934 1.4003 1.3985 1.3923 1.0853 1.395 1.0842 1.3967 1.0847 1.3937 1.0846 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 99.9945 102.9312 104.8876 114.2608 102.015 115.7343 115.3706 121.4072 122.7425 107.9544 106.2883 107.9274 114.0606 110.1845 110.157 105.1168 109.8546 106.7802 113.7245 110.3563 110.6444 114.6435 102.3196 107.4781 111.4951 111.822 108.5118 110.3469 109.6429 110.8731 108.5473 108.9352 108.439 110.4132 109.7223 110.8579 108.515 108.7805 108.4932 110.5444 109.5145 110.6652 108.5142 108.9918 108.5572 109.3044 111.6103 110.4577 108.0144 108.6023 108.7722 120.8571 120.1568 118.986 120.5366 119.6047 119.8585 120.5332 119.5049 119.9613 120.1361 119.8129 120.051 120.1257 119.7167 120.157 119.6822 120.1237 120.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -166.791 86.8269 -40.4825 -65.2427 173.9047 59.7325 80.2344 -171.2007 -45.1226 -151.84 101.1032 -25.2124 99.9031 -137.3329 -19.1781 162.4312 -74.8414 45.1854 59.4055 178.9158 -61.3792 -58.4709 61.0395 -179.2556 177.0422 -63.4474 56.2575 -60.5044 179.9338 60.12 58.3231 -61.2386 178.9475 -177.1753 63.263 -56.5509 63.8218 -176.6671 -57.0279 -56.377 63.1341 -177.2267 178.6057 -61.8833 57.756 -177.2966 63.2831 -57.8624 -59.8089 -179.2292 59.6253 65.0542 -54.366 -175.5115 -72.3513 107.7763 43.304 -136.5684 164.9898 -14.8826 -179.7283 0.4454 0.1455 -179.6808 179.69 -0.6108 -0.1847 179.5145 -0.0431 179.9297 179.7827 -0.2444 0.1217 179.8378 -179.5761 0.14 -0.0223 -179.8058 -179.9951 0.2214 -0.0167 179.7667 -179.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1748.5095678938 39 39 39 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 -0.0443940314 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.105417 0.000000 2.917821 1.603187 0.000000 2.951200 1.596686 2.487036 0.000000 3.041195 1.493818 2.623242 2.612440 0.000000 3.610077 2.691084 1.481812 3.908209 3.186409 0.000000 4.337110 2.703427 3.497554 1.482662 3.092689 4.827458 0.000000 1.870509 3.049355 4.383701 3.677910 3.270597 5.053178 4.710220 0.000000 4.916649 3.520033 2.425637 4.569369 3.559351 1.517196 5.080136 6.138167 0.000000 4.176398 3.799232 2.398175 4.805274 4.589792 1.515251 5.867578 5.876707 2.544098 0.000000 5.083465 3.898819 4.706806 2.379892 4.444547 6.132026 1.514684 5.299204 6.500063 7.003798 0.000000 5.236951 3.321491 3.474788 2.456514 3.643606 4.635257 1.518750 5.915534 4.509374 5.624096 2.540073 0.000000 2.846572 3.462388 4.964485 3.449362 3.679346 5.930475 4.169294 1.503138 6.881418 6.826720 4.405910 5.585782 0.000000 3.479063 4.345328 5.694794 3.956223 4.871639 6.792204 4.685784 2.525711 7.844686 7.491556 4.496106 6.147862 1.400256 0.000000 3.810808 3.699832 5.296702 3.558984 3.472290 6.274539 3.784055 2.515439 6.953773 7.386887 4.059042 5.202741 1.398527 2.411339 0.000000 4.733598 5.234595 6.595826 4.492661 5.688911 7.816481 4.851594 3.805799 8.748021 8.565303 4.269412 6.349711 2.424907 1.392264 2.785475 0.000000 4.985030 4.714585 6.257502 4.148795 4.550010 7.373364 3.988300 3.801209 7.960819 8.476373 3.806586 5.440542 2.425715 2.785883 1.394973 2.412700 0.000000 5.369425 5.395691 6.849639 4.581713 5.557349 8.079313 4.530728 4.308075 8.803607 9.016681 3.920490 6.019706 2.804963 2.417010 2.416571 1.396747 1.393678 0.000000 3.245769 2.703475 2.095211 4.187031 2.914279 1.093780 5.176206 4.481848 2.154861 2.152804 6.495912 5.228587 5.544344 6.519233 5.924158 7.641455 7.142838 7.919325 0.000000 4.469295 2.828715 3.912810 2.080036 2.684759 5.078284 1.092311 4.468234 5.238120 6.298593 2.153712 2.160908 3.882512 4.627585 3.185052 4.784731 3.409721 4.243924 5.241138 0.000000 2.358415 3.991267 5.165654 4.624934 4.285565 5.714160 5.731493 1.091737 6.911192 6.352439 6.213797 6.942324 2.157298 2.751574 3.326876 4.097989 4.506702 4.817618 5.068201 5.537374 0.000000 2.430650 3.126633 4.469971 4.039995 2.858152 4.922905 4.912496 1.088925 5.843438 5.920775 5.713041 6.009762 2.159180 3.422081 2.633634 4.574324 4.020666 4.815911 4.209541 4.477883 1.769900 0.000000 5.478926 3.950777 2.666426 4.668423 4.191019 2.156859 5.037386 6.806710 1.093714 2.794376 6.372300 4.194967 7.405662 8.257811 7.455811 9.061743 8.339287 9.101998 3.063222 5.363459 7.613906 6.623750 0.000000 5.625905 4.453843 3.381644 5.616435 4.368061 2.148022 6.153335 6.823481 1.093801 2.803311 7.585772 5.573181 7.701920 8.710985 7.800830 9.680921 8.872849 9.757554 2.507504 6.251596 7.514364 6.441714 1.775857 0.000000 4.958468 3.315924 2.689616 4.354552 2.943731 2.162076 4.644056 5.888150 1.091880 3.485500 6.135259 4.119404 6.520708 7.589754 6.393773 8.419203 7.360956 8.319974 2.479157 4.606109 6.752658 5.469424 1.778608 1.773162 0.000000 4.812870 4.208763 2.642917 4.906914 5.114493 2.156003 5.848756 6.568837 2.793794 1.093742 6.898529 5.399728 7.356128 7.918360 7.872049 8.884354 8.845476 9.315238 3.062184 6.425801 7.101390 6.695296 2.598436 3.154431 3.788863 0.000000 4.970337 4.683636 3.361563 5.815403 5.265254 2.147088 6.836868 6.580549 2.805468 1.093487 8.034241 6.534725 7.650265 8.383344 8.199481 9.509950 9.350769 9.954892 2.505141 7.188956 6.986210 6.512484 3.158597 2.621184 3.799405 1.775265 0.000000 3.631684 3.800819 2.645772 4.762395 4.783546 2.160625 6.010694 5.418069 3.486274 1.092480 7.007877 6.004741 6.421917 6.958168 7.168325 8.092961 8.276951 8.695832 2.478818 6.473218 5.749785 5.609541 3.788445 3.799587 4.307444 1.777402 1.773998 0.000000 5.295525 4.240129 4.750918 2.650740 5.060581 6.213847 2.157199 5.800434 6.647356 6.875720 1.093805 2.775462 5.008349 4.907638 4.905743 4.713672 4.712227 4.613767 6.706893 3.063761 6.639764 6.331228 6.388648 7.739103 6.448043 6.633563 7.942026 6.837468 0.000000 6.092566 4.772741 5.563009 3.345826 5.089600 6.934572 2.144001 6.167905 7.119095 7.877638 1.093551 2.811688 5.181002 5.294926 4.595164 4.867974 4.095339 4.249656 7.315437 2.494721 7.108005 6.487895 6.936299 8.196089 6.655067 7.731074 8.882199 7.968397 1.775360 0.000000 4.806425 4.017558 5.075732 2.593903 4.553078 6.497205 2.156760 4.736805 7.038603 7.363659 1.091213 3.480780 3.641924 3.560888 3.352474 3.197226 2.963372 2.877033 6.711870 2.484503 5.572154 5.249244 7.044255 8.102629 6.664064 7.378534 8.394511 7.231247 1.778767 1.773735 0.000000 6.234791 4.311369 4.536717 3.401390 4.412003 5.618891 2.145091 6.739271 5.311725 6.640850 2.783479 1.093821 6.260802 6.801841 5.682458 6.821433 5.706125 6.299676 6.196098 2.520469 7.789261 6.783870 4.942026 6.328641 4.813725 6.377605 7.511628 7.072821 3.107317 2.610857 3.787743 0.000000 5.124925 3.057288 3.006898 2.753483 3.142399 3.912142 2.173051 5.874438 3.558620 5.027803 3.489189 1.092449 5.787727 6.543151 5.409794 6.921126 5.862311 6.610771 4.502561 2.487020 6.910367 5.807443 3.299395 4.589506 3.084614 4.877179 5.836537 5.553881 3.785853 3.799734 4.312573 1.768891 0.000000 5.403916 3.668665 3.466389 2.693671 4.330755 4.670783 2.159415 6.343003 4.644851 5.391962 2.799565 1.093442 6.063170 6.455394 5.885003 6.671783 6.122595 6.514601 5.421496 3.067298 7.300600 6.570369 4.143462 5.706493 4.503893 4.984784 6.348042 5.739079 2.588786 3.187839 3.782324 1.776266 1.777041 0.000000 3.367945 4.666427 5.831073 4.385071 5.396202 6.864779 5.337943 2.729510 8.063527 7.361468 5.159190 6.720326 2.154121 1.085340 3.395529 2.149645 3.871216 3.399463 6.587053 5.423626 2.613094 3.767797 8.476519 8.886740 7.945850 7.799356 8.233833 6.692107 5.383453 6.049207 4.286706 7.468164 7.091032 6.889765 0.000000 3.953435 3.536949 5.116928 3.726996 2.884373 5.920702 3.856780 2.711129 6.443657 7.168184 4.465077 5.102634 2.150543 3.394050 1.084182 3.869642 2.152216 3.398209 5.494017 3.055591 3.612104 2.385882 7.027216 7.224359 5.774108 7.712741 7.895060 7.073465 5.377570 4.924422 3.973805 5.555899 5.112647 5.907919 4.291346 0.000000 5.444750 6.076180 7.327541 5.224883 6.667550 8.586128 5.597124 4.672966 9.574313 9.210712 4.807927 7.048304 3.405247 2.148610 3.870145 1.084676 3.396809 2.155174 8.463162 5.662310 4.815935 5.527125 9.829330 10.520546 9.313585 9.470562 10.179513 8.668338 5.069669 5.377505 3.745885 7.502439 7.704197 7.249524 2.471881 4.954310 0.000000 5.827525 5.259589 6.774090 4.686984 4.863413 7.852787 4.207269 4.664442 8.256464 9.058590 4.053443 5.526233 3.405015 3.870511 2.149997 3.397973 1.084647 2.153512 7.644340 3.459423 5.426067 4.696573 8.610838 9.159764 7.545751 9.400888 9.909045 8.968184 5.063624 4.069238 3.383200 5.599750 5.932614 6.323332 4.955842 2.474104 4.296342 0.000000 6.407321 6.319785 7.728249 5.358072 6.465456 9.006288 5.093488 5.392651 9.662153 9.945248 4.243351 6.509840 3.889538 3.399825 3.400354 2.155864 2.153844 1.084577 8.904114 4.832464 5.882621 5.880488 9.892618 10.643482 9.151346 10.177818 10.907793 9.648965 4.900155 4.343053 3.248454 6.638397 7.200235 6.987388 4.294747 4.295031 2.484238 2.484035 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3805,-1.9709,-.5681;-.9732,-.0915,.1732;-2.43,.1035,-.467;-.1045,.9663,-.649;-.8958,.0342,1.6597;-3.6251,-.5459,.1209;.2745,2.2911,-.1015;1.0946,-2.3036,.5329;-4.3555,.4881,.9571;-4.4335,-1.082,-1.0432;1.4178,2.7666,-.9738;-.929,3.2174,-.113;2.2456,-1.356,.342;3.0466,-1.4207,-.8047;2.5327,-.3941,1.3159;4.1146,-.5433,-.972;3.603,.485,1.1498;4.3963,.4131,.0061;-3.2834,-1.37,.7538;.621,2.1225,.9206;1.3664,-3.3241,.2561;.7399,-2.3075,1.5625;-4.6526,1.3382,.3364;-5.2555,.0419,1.3898;-3.7227,.8477,1.7711;-4.735,-.266,-1.7061;-5.3342,-1.5771,-.67;-3.8529,-1.8066,-1.6189;1.0798,2.9127,-2.0038;1.7953,3.7199,-.5937;2.2341,2.0424,-.9674;-.6283,4.2054,.2472;-1.7263,2.8492,.5368;-1.322,3.3209,-1.1281;2.8296,-2.1598,-1.5692;1.9132,-.3314,2.2033;4.7281,-.6046,-1.8644;3.8121,1.2276,1.9122;5.2263,1.0986,-.1259; 0.5872597 0.2423456 0.1983031 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= 538 RedAO= T EigKep= 1.87D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66602924317 -1473.66602924 1 1.469329669271e+03 -6.968126729884e+03 2.276667738726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.90D+02 5.79D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 2.69D+01 8.26D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 1.99D-01 4.29D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 7.10D-04 3.00D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.74D-06 1.20D-04. 93 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 3.02D-09 4.03D-06. 24 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 3.79D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 4.77D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 705 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.195 22.099 272.257 -11.933 19.084 251.980 308.183 26.518 298.368 -12.549 26.544 297.293 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67976.800S 2022-12-14T21:35:20.000 -88.85868 -77.18932 -19.15547 -19.15255 -19.09790 -10.23887 -10.23636 -10.21206 -10.18908 -10.17613 -10.17563 -10.17539 -10.17492 -10.17463 -10.15888 -10.15784 -10.15776 -10.15556 -7.94548 -6.67083 -5.90901 -5.90569 -5.89944 -4.83305 -4.83248 -4.83157 -1.08443 -1.03692 -0.97970 -0.86606 -0.80895 -0.79527 -0.78364 -0.74989 -0.74374 -0.69358 -0.69236 -0.67249 -0.63116 -0.61018 -0.59571 -0.58621 -0.55692 -0.53284 -0.51637 -0.48497 -0.46839 -0.46678 -0.46301 -0.45741 -0.45073 -0.44194 -0.42672 -0.42422 -0.41875 -0.41352 -0.40001 -0.39761 -0.39001 -0.38924 -0.38579 -0.38432 -0.37222 -0.36636 -0.36054 -0.35541 -0.35224 -0.34317 -0.33985 -0.33553 -0.32429 -0.31549 -0.30420 -0.30188 -0.26526 -0.25876 -0.24876 -0.03072 -0.01763 -0.00877 0.00926 0.01161 0.02016 0.02120 0.02645 0.03311 0.03482 0.03753 0.04588 0.04769 0.04978 0.05300 0.05738 0.05966 0.06462 0.06558 0.06942 0.07411 0.07498 0.07981 0.08462 0.08653 0.09059 0.09696 0.09892 0.10025 0.10581 0.10665 0.11118 0.11370 0.12027 0.12328 0.12451 0.12770 0.13364 0.13481 0.13830 0.13923 0.14185 0.14498 0.14849 0.15374 0.15986 0.16145 0.16465 0.16766 0.16909 0.17440 0.17506 0.18058 0.18264 0.18563 0.18760 0.19209 0.19366 0.19569 0.20161 0.20398 0.20657 0.21141 0.21299 0.21753 0.22060 0.22323 0.22642 0.22745 0.23100 0.23348 0.23608 0.24020 0.24260 0.24487 0.24788 0.24863 0.25313 0.25345 0.25885 0.26098 0.26363 0.26757 0.27500 0.27689 0.28346 0.28514 0.29196 0.29216 0.29639 0.30469 0.30873 0.31296 0.31873 0.32169 0.32566 0.32934 0.33087 0.33744 0.34070 0.34693 0.35442 0.35688 0.35974 0.36527 0.36816 0.37192 0.38452 0.38718 0.39304 0.39973 0.40594 0.40903 0.41920 0.42063 0.43390 0.44363 0.44848 0.46196 0.46691 0.48479 0.48694 0.50595 0.50770 0.51875 0.52145 0.53016 0.54122 0.54473 0.54781 0.55321 0.55829 0.56393 0.56827 0.57602 0.57918 0.58488 0.58792 0.59325 0.60380 0.61826 0.62188 0.62466 0.63076 0.63858 0.64031 0.64936 0.65362 0.66074 0.66782 0.67058 0.67829 0.68380 0.69116 0.69847 0.69977 0.70507 0.70812 0.71065 0.71472 0.71779 0.72780 0.73161 0.73711 0.74038 0.74604 0.74688 0.75267 0.75526 0.76540 0.77009 0.77741 0.77913 0.78678 0.79263 0.80141 0.82024 0.82610 0.84031 0.84420 0.85398 0.86072 0.87750 0.88219 0.88542 0.88910 0.90268 0.91715 0.92227 0.92734 0.93939 0.95409 0.96543 0.97905 0.99044 1.00521 1.00971 1.01513 1.02507 1.03162 1.03750 1.05413 1.07005 1.07382 1.07938 1.09295 1.09629 1.11670 1.12528 1.13304 1.14454 1.15154 1.15991 1.16247 1.18278 1.19487 1.21804 1.22862 1.23564 1.25466 1.27085 1.28275 1.30077 1.33314 1.34441 1.37354 1.38568 1.42158 1.42969 1.44429 1.45459 1.46437 1.46708 1.47309 1.47712 1.48260 1.49500 1.51071 1.51840 1.52758 1.53296 1.53512 1.54808 1.55565 1.56143 1.56407 1.56800 1.58005 1.58466 1.59247 1.59592 1.60380 1.61550 1.62213 1.63292 1.64167 1.64407 1.65078 1.65607 1.65944 1.67251 1.67553 1.67945 1.69163 1.70485 1.71287 1.71855 1.72849 1.73830 1.75549 1.76103 1.76629 1.77734 1.78287 1.79201 1.79467 1.80319 1.81742 1.82744 1.83115 1.84439 1.85328 1.86449 1.87229 1.89419 1.90015 1.90628 1.91369 1.93268 1.94552 1.94752 1.94872 1.95739 1.96254 1.97169 1.98581 1.99684 2.00450 2.01117 2.02385 2.04812 2.06577 2.07572 2.07942 2.09204 2.10387 2.10417 2.12244 2.13834 2.16689 2.18758 2.19378 2.21308 2.23759 2.26272 2.28446 2.29830 2.31925 2.33261 2.35483 2.36508 2.37566 2.38350 2.39253 2.39809 2.42085 2.43311 2.46442 2.47946 2.48772 2.50591 2.51922 2.52079 2.52582 2.53406 2.54040 2.55074 2.55412 2.57326 2.58191 2.59292 2.60196 2.60611 2.61764 2.62932 2.63961 2.65209 2.67219 2.67701 2.69182 2.69694 2.70397 2.71515 2.71706 2.72349 2.72791 2.74222 2.76200 2.78105 2.78519 2.80586 2.80928 2.81997 2.83059 2.85336 2.85630 2.86475 2.86860 2.88744 2.89238 2.89506 2.90235 2.90747 2.91854 2.92568 2.94176 2.94693 2.95299 2.96694 2.97251 2.97550 2.98342 3.00789 3.03231 3.06485 3.09794 3.10555 3.11582 3.13513 3.15363 3.17458 3.18271 3.19325 3.26681 3.27716 3.36854 3.40692 3.41221 3.41929 3.46892 3.51950 3.55479 3.59257 3.63453 3.70038 3.78173 3.78528 3.79458 3.80071 3.80792 3.84434 3.85531 3.85810 3.86335 3.94328 3.95116 3.99467 4.03886 4.13834 4.15031 4.15646 4.16257 4.29160 4.30276 4.30731 4.84575 5.10091 5.11625 5.13156 5.16209 5.18052 5.21909 5.27232 5.45656 5.51744 7.33202 7.97934 14.04432 14.06090 14.08598 17.36629 17.48082 17.49815 23.63796 23.80119 23.82071 23.86583 23.96635 23.96788 23.97500 23.98143 23.98359 23.99496 24.07593 24.09906 24.19426 49.93065 49.93799 49.94942 163.45529 189.17467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.047218 0.251337 -0.047134 0.016239 -0.334196 -0.015935 -0.073438 -0.863541 -0.497326 -0.545951 -0.668405 -0.474024 1.309025 -0.943560 -0.268929 -0.192181 -0.085971 -0.251193 0.216700 0.203505 0.229832 0.248615 0.166938 0.164371 0.167082 0.167842 0.166439 0.164336 0.165296 0.170160 0.187746 0.164971 0.178247 0.174650 0.157343 0.164465 0.158281 0.157454 0.158128 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O C C C C C C C C C C C C C -0.047218 0.251337 -0.047134 0.016239 -0.334196 0.200765 0.130068 -0.385095 0.001065 -0.047334 -0.145203 0.043843 1.309025 -0.786217 -0.104464 -0.033900 0.071483 -0.093064 -0.00000 5.13072342e-02 2.54452753e-01 -2.62298602e-01 3.04194829e+02 2.20993254e+01 2.72257076e+02 -1.19328830e+01 1.90842531e+01 2.51980221e+02 -7.0032 -5.4241 -0.0027 -0.0022 -0.0011 6.9292 24.6203 28.0365 31.8962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3506 27.5810 31.8080 35.5075 44.5990 59.3187 78.1265 87.0602 129.5225 136.7364 145.7329 197.1501 231.4754 233.3426 235.1437 259.8471 270.9949 275.5757 295.2322 341.4879 348.8812 356.8343 392.0783 408.7858 413.2674 424.5897 461.0930 467.7319 476.7141 514.8936 565.6379 582.8562 631.5780 650.8052 708.4621 734.7805 747.1062 776.0543 819.8069 856.6225 887.1425 891.7039 901.8596 926.1476 938.1203 949.0059 950.9392 954.2446 956.7935 968.0019 991.9449 1009.7871 1015.0204 1048.2646 1101.8301 1114.6485 1116.7476 1159.8866 1160.6417 1179.5879 1183.4390 1193.1105 1196.8630 1199.2994 1202.6398 1224.3720 1283.6545 1338.9301 1359.2752 1362.1492 1365.5143 1368.8178 1384.3910 1408.7920 1411.2578 1417.4831 1418.3748 1465.9489 1470.8372 1472.7972 1473.5129 1475.7302 1480.7644 1480.8429 1483.6880 1494.1534 1495.5863 1522.1952 1620.4499 1639.0616 3028.1655 3029.0269 3032.5595 3033.7618 3050.8882 3067.9396 3073.2134 3095.9081 3096.0046 3102.9028 3104.1900 3105.9308 3108.1702 3111.6396 3120.8221 3135.5112 3158.6802 3164.5061 3173.7138 3181.6016 3189.2572 3.8781 2.9499 3.0833 4.4905 3.6168 4.2282 3.7523 4.1141 5.7785 5.3603 5.3145 4.4362 2.1621 1.1565 1.1721 3.1168 1.2737 1.2662 4.6431 3.0956 2.2167 4.5046 3.2406 3.0238 2.8457 4.4238 3.0363 3.0498 3.8226 4.6818 6.8115 7.9064 6.1924 4.6157 1.7068 4.0000 3.7289 2.0427 4.4052 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF4 #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 iprobenfos CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 556 A 538 A 538 844 556 77 77 1748.5095678938 39 39 39 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 -0.0443940314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.105417 0.000000 2.917821 1.603187 0.000000 2.951200 1.596686 2.487036 0.000000 3.041195 1.493818 2.623242 2.612440 0.000000 3.610077 2.691084 1.481812 3.908209 3.186409 0.000000 4.337110 2.703427 3.497554 1.482662 3.092689 4.827458 0.000000 1.870509 3.049355 4.383701 3.677910 3.270597 5.053178 4.710220 0.000000 4.916649 3.520033 2.425637 4.569369 3.559351 1.517196 5.080136 6.138167 0.000000 4.176398 3.799232 2.398175 4.805274 4.589792 1.515251 5.867578 5.876707 2.544098 0.000000 5.083465 3.898819 4.706806 2.379892 4.444547 6.132026 1.514684 5.299204 6.500063 7.003798 0.000000 5.236951 3.321491 3.474788 2.456514 3.643606 4.635257 1.518750 5.915534 4.509374 5.624096 2.540073 0.000000 2.846572 3.462388 4.964485 3.449362 3.679346 5.930475 4.169294 1.503138 6.881418 6.826720 4.405910 5.585782 0.000000 3.479063 4.345328 5.694794 3.956223 4.871639 6.792204 4.685784 2.525711 7.844686 7.491556 4.496106 6.147862 1.400256 0.000000 3.810808 3.699832 5.296702 3.558984 3.472290 6.274539 3.784055 2.515439 6.953773 7.386887 4.059042 5.202741 1.398527 2.411339 0.000000 4.733598 5.234595 6.595826 4.492661 5.688911 7.816481 4.851594 3.805799 8.748021 8.565303 4.269412 6.349711 2.424907 1.392264 2.785475 0.000000 4.985030 4.714585 6.257502 4.148795 4.550010 7.373364 3.988300 3.801209 7.960819 8.476373 3.806586 5.440542 2.425715 2.785883 1.394973 2.412700 0.000000 5.369425 5.395691 6.849639 4.581713 5.557349 8.079313 4.530728 4.308075 8.803607 9.016681 3.920490 6.019706 2.804963 2.417010 2.416571 1.396747 1.393678 0.000000 3.245769 2.703475 2.095211 4.187031 2.914279 1.093780 5.176206 4.481848 2.154861 2.152804 6.495912 5.228587 5.544344 6.519233 5.924158 7.641455 7.142838 7.919325 0.000000 4.469295 2.828715 3.912810 2.080036 2.684759 5.078284 1.092311 4.468234 5.238120 6.298593 2.153712 2.160908 3.882512 4.627585 3.185052 4.784731 3.409721 4.243924 5.241138 0.000000 2.358415 3.991267 5.165654 4.624934 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4.812870 4.208763 2.642917 4.906914 5.114493 2.156003 5.848756 6.568837 2.793794 1.093742 6.898529 5.399728 7.356128 7.918360 7.872049 8.884354 8.845476 9.315238 3.062184 6.425801 7.101390 6.695296 2.598436 3.154431 3.788863 0.000000 4.970337 4.683636 3.361563 5.815403 5.265254 2.147088 6.836868 6.580549 2.805468 1.093487 8.034241 6.534725 7.650265 8.383344 8.199481 9.509950 9.350769 9.954892 2.505141 7.188956 6.986210 6.512484 3.158597 2.621184 3.799405 1.775265 0.000000 3.631684 3.800819 2.645772 4.762395 4.783546 2.160625 6.010694 5.418069 3.486274 1.092480 7.007877 6.004741 6.421917 6.958168 7.168325 8.092961 8.276951 8.695832 2.478818 6.473218 5.749785 5.609541 3.788445 3.799587 4.307444 1.777402 1.773998 0.000000 5.295525 4.240129 4.750918 2.650740 5.060581 6.213847 2.157199 5.800434 6.647356 6.875720 1.093805 2.775462 5.008349 4.907638 4.905743 4.713672 4.712227 4.613767 6.706893 3.063761 6.639764 6.331228 6.388648 7.739103 6.448043 6.633563 7.942026 6.837468 0.000000 6.092566 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2.487020 6.910367 5.807443 3.299395 4.589506 3.084614 4.877179 5.836537 5.553881 3.785853 3.799734 4.312573 1.768891 0.000000 5.403916 3.668665 3.466389 2.693671 4.330755 4.670783 2.159415 6.343003 4.644851 5.391962 2.799565 1.093442 6.063170 6.455394 5.885003 6.671783 6.122595 6.514601 5.421496 3.067298 7.300600 6.570369 4.143462 5.706493 4.503893 4.984784 6.348042 5.739079 2.588786 3.187839 3.782324 1.776266 1.777041 0.000000 3.367945 4.666427 5.831073 4.385071 5.396202 6.864779 5.337943 2.729510 8.063527 7.361468 5.159190 6.720326 2.154121 1.085340 3.395529 2.149645 3.871216 3.399463 6.587053 5.423626 2.613094 3.767797 8.476519 8.886740 7.945850 7.799356 8.233833 6.692107 5.383453 6.049207 4.286706 7.468164 7.091032 6.889765 0.000000 3.953435 3.536949 5.116928 3.726996 2.884373 5.920702 3.856780 2.711129 6.443657 7.168184 4.465077 5.102634 2.150543 3.394050 1.084182 3.869642 2.152216 3.398209 5.494017 3.055591 3.612104 2.385882 7.027216 7.224359 5.774108 7.712741 7.895060 7.073465 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9.648965 4.900155 4.343053 3.248454 6.638397 7.200235 6.987388 4.294747 4.295031 2.484238 2.484035 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3805,-1.9709,-.5681;-.9732,-.0915,.1732;-2.43,.1035,-.467;-.1045,.9663,-.649;-.8958,.0342,1.6597;-3.6251,-.5459,.1209;.2745,2.2911,-.1015;1.0946,-2.3036,.5329;-4.3555,.4881,.9571;-4.4335,-1.082,-1.0432;1.4178,2.7666,-.9738;-.929,3.2174,-.113;2.2456,-1.356,.342;3.0466,-1.4207,-.8047;2.5327,-.3941,1.3159;4.1146,-.5433,-.972;3.603,.485,1.1498;4.3963,.4131,.0061;-3.2834,-1.37,.7538;.621,2.1225,.9206;1.3664,-3.3241,.2561;.7399,-2.3075,1.5625;-4.6526,1.3382,.3364;-5.2555,.0419,1.3898;-3.7227,.8477,1.7711;-4.735,-.266,-1.7061;-5.3342,-1.5771,-.67;-3.8529,-1.8066,-1.6189;1.0798,2.9127,-2.0038;1.7953,3.7199,-.5937;2.2341,2.0424,-.9674;-.6283,4.2054,.2472;-1.7263,2.8492,.5368;-1.322,3.3209,-1.1281;2.8296,-2.1598,-1.5692;1.9132,-.3314,2.2033;4.7281,-.6046,-1.8644;3.8121,1.2276,1.9122;5.2263,1.0986,-.1259; 0.5872597 0.2423456 0.1983031 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= 538 RedAO= T EigKep= 1.87D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66602924308 -1473.66602924 1 1.469329669065e+03 -6.968126731353e+03 2.276667740400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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. PT1011.100S 2022-12-14T21:36:09.000 -88.85868 -77.18932 -19.15547 -19.15255 -19.09790 -10.23887 -10.23636 -10.21206 -10.18908 -10.17613 -10.17563 -10.17539 -10.17492 -10.17463 -10.15888 -10.15784 -10.15776 -10.15556 -7.94548 -6.67083 -5.90901 -5.90569 -5.89944 -4.83305 -4.83248 -4.83157 -1.08443 -1.03692 -0.97970 -0.86606 -0.80895 -0.79527 -0.78364 -0.74989 -0.74374 -0.69358 -0.69236 -0.67249 -0.63116 -0.61018 -0.59571 -0.58621 -0.55692 -0.53284 -0.51637 -0.48497 -0.46839 -0.46678 -0.46301 -0.45741 -0.45073 -0.44194 -0.42672 -0.42422 -0.41875 -0.41352 -0.40001 -0.39761 -0.39001 -0.38924 -0.38579 -0.38432 -0.37222 -0.36636 -0.36054 -0.35541 -0.35224 -0.34317 -0.33985 -0.33553 -0.32429 -0.31549 -0.30420 -0.30188 -0.26526 -0.25876 -0.24876 -0.03072 -0.01763 -0.00877 0.00926 0.01161 0.02016 0.02120 0.02645 0.03311 0.03482 0.03753 0.04588 0.04769 0.04978 0.05300 0.05738 0.05966 0.06462 0.06558 0.06942 0.07411 0.07498 0.07981 0.08462 0.08653 0.09059 0.09696 0.09892 0.10025 0.10581 0.10665 0.11118 0.11370 0.12027 0.12328 0.12451 0.12770 0.13364 0.13481 0.13830 0.13923 0.14185 0.14498 0.14849 0.15374 0.15986 0.16145 0.16465 0.16766 0.16909 0.17440 0.17506 0.18058 0.18264 0.18563 0.18760 0.19209 0.19366 0.19569 0.20161 0.20398 0.20657 0.21141 0.21299 0.21753 0.22060 0.22323 0.22642 0.22745 0.23100 0.23348 0.23608 0.24020 0.24260 0.24487 0.24788 0.24863 0.25313 0.25345 0.25885 0.26098 0.26363 0.26757 0.27500 0.27689 0.28346 0.28514 0.29196 0.29216 0.29639 0.30469 0.30873 0.31296 0.31873 0.32169 0.32566 0.32934 0.33087 0.33744 0.34070 0.34693 0.35442 0.35688 0.35974 0.36527 0.36816 0.37192 0.38452 0.38718 0.39304 0.39973 0.40594 0.40903 0.41920 0.42063 0.43390 0.44363 0.44848 0.46196 0.46691 0.48479 0.48694 0.50595 0.50770 0.51875 0.52145 0.53016 0.54122 0.54473 0.54781 0.55321 0.55829 0.56393 0.56827 0.57602 0.57918 0.58488 0.58792 0.59325 0.60380 0.61826 0.62188 0.62466 0.63076 0.63858 0.64031 0.64936 0.65362 0.66074 0.66782 0.67058 0.67829 0.68380 0.69116 0.69847 0.69977 0.70507 0.70812 0.71065 0.71472 0.71779 0.72780 0.73161 0.73711 0.74038 0.74604 0.74688 0.75267 0.75526 0.76540 0.77009 0.77741 0.77913 0.78678 0.79263 0.80141 0.82024 0.82610 0.84031 0.84420 0.85398 0.86072 0.87750 0.88219 0.88542 0.88910 0.90268 0.91715 0.92227 0.92734 0.93939 0.95409 0.96543 0.97905 0.99044 1.00521 1.00971 1.01513 1.02507 1.03162 1.03750 1.05413 1.07005 1.07382 1.07938 1.09295 1.09629 1.11670 1.12528 1.13304 1.14454 1.15154 1.15991 1.16247 1.18278 1.19487 1.21804 1.22862 1.23564 1.25466 1.27085 1.28275 1.30077 1.33314 1.34441 1.37354 1.38568 1.42158 1.42969 1.44429 1.45459 1.46437 1.46708 1.47309 1.47712 1.48260 1.49500 1.51071 1.51840 1.52758 1.53296 1.53512 1.54808 1.55565 1.56143 1.56407 1.56800 1.58005 1.58466 1.59247 1.59592 1.60380 1.61550 1.62213 1.63292 1.64167 1.64407 1.65078 1.65607 1.65944 1.67251 1.67553 1.67945 1.69163 1.70485 1.71287 1.71855 1.72849 1.73830 1.75549 1.76103 1.76629 1.77734 1.78287 1.79201 1.79467 1.80319 1.81742 1.82744 1.83115 1.84439 1.85328 1.86449 1.87229 1.89419 1.90015 1.90628 1.91369 1.93268 1.94552 1.94752 1.94872 1.95739 1.96254 1.97169 1.98581 1.99684 2.00450 2.01117 2.02385 2.04812 2.06577 2.07572 2.07942 2.09204 2.10387 2.10417 2.12244 2.13834 2.16689 2.18758 2.19378 2.21308 2.23759 2.26272 2.28446 2.29830 2.31925 2.33261 2.35483 2.36508 2.37566 2.38350 2.39253 2.39809 2.42085 2.43311 2.46442 2.47946 2.48772 2.50591 2.51922 2.52079 2.52582 2.53406 2.54040 2.55074 2.55412 2.57326 2.58191 2.59292 2.60196 2.60611 2.61764 2.62932 2.63961 2.65209 2.67219 2.67701 2.69182 2.69694 2.70397 2.71515 2.71706 2.72349 2.72791 2.74222 2.76200 2.78105 2.78519 2.80586 2.80928 2.81997 2.83059 2.85336 2.85630 2.86475 2.86860 2.88744 2.89238 2.89506 2.90235 2.90747 2.91854 2.92568 2.94176 2.94693 2.95299 2.96694 2.97251 2.97550 2.98342 3.00789 3.03231 3.06485 3.09794 3.10555 3.11582 3.13513 3.15363 3.17458 3.18271 3.19325 3.26681 3.27716 3.36854 3.40692 3.41221 3.41929 3.46892 3.51950 3.55479 3.59257 3.63453 3.70038 3.78173 3.78528 3.79458 3.80071 3.80792 3.84434 3.85531 3.85810 3.86335 3.94328 3.95116 3.99467 4.03886 4.13834 4.15031 4.15646 4.16257 4.29160 4.30276 4.30731 4.84575 5.10091 5.11625 5.13156 5.16209 5.18052 5.21909 5.27232 5.45656 5.51744 7.33202 7.97934 14.04432 14.06090 14.08598 17.36629 17.48082 17.49815 23.63796 23.80119 23.82071 23.86583 23.96635 23.96788 23.97500 23.98143 23.98359 23.99496 24.07593 24.09906 24.19426 49.93065 49.93799 49.94942 163.45529 189.17467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.047218 0.251337 -0.047133 0.016239 -0.334196 -0.015935 -0.073438 -0.863541 -0.497326 -0.545951 -0.668405 -0.474024 1.309025 -0.943560 -0.268928 -0.192181 -0.085971 -0.251193 0.216700 0.203505 0.229832 0.248615 0.166938 0.164371 0.167082 0.167842 0.166439 0.164336 0.165296 0.170160 0.187746 0.164971 0.178247 0.174650 0.157343 0.164465 0.158281 0.157454 0.158128 -0.00000 0.1304 0.6468 -0.6667 0.9380 -106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197 9.7866 4.8809 -14.6675 4.7033 -1.6665 1.1197 -78.5543 16.4846 -10.2222 3.3564 9.5282 -11.6727 7.3129 0.8890 2.6161 10.5616 -4967.0188 -1870.0117 -718.9982 192.4059 -127.7180 -9.5617 3.5655 5.7494 0.7533 -1207.3454 -984.7108 -441.0405 34.2252 -2.1868 1.2829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfosCONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6660292 RMSD=2.116e-09 Dipole=-0.043225,-0.3133354,-0.1900835 Quadrupole=7.1249404,2.4350088,-9.5599492,3.8369476,0.5937213,-4.225058 PG=C01 [X(C13H21O3P1S1)] 0 0.390999804 1.7335325039 -1.010660179 0 0.9997722867 0.1135207894 0.1883971443 0 2.4695224572 -0.2096141274 -0.3644390475 0 0.1605136725 -1.1335288154 -0.3500432877 0 0.9002763974 0.3657165046 1.6574067542 0 3.6450667267 0.5893567105 0.0544995053 0 -0.2073057745 -2.2840113776 0.5098323999 0 -1.1065350646 2.3059179986 -0.0470371333 0 4.3772970895 -0.1863130422 1.1334157202 0 4.4640151836 0.8291606955 -1.1976201483 0 -1.3291036485 -2.985532334 -0.2275311471 0 1.0100087212 -3.160631291 0.7470787529 0 -2.2399805555 1.3194922872 -0.0059292487 0 -3.0232024522 1.0777437181 -1.1411989206 0 -2.5283288613 0.6294659446 1.1758473891 0 -4.0750088974 0.1667655054 -1.0940778221 0 -3.5824137533 -0.2829364479 1.2245942307 0 -4.3580762473 -0.5168555858 0.0905891855 0 3.280815328 1.539998466 0.4544434713 0 -0.5728206474 -1.8693931209 1.4519759919 0 -1.3891495573 3.2181970217 -0.5759656125 0 -0.768714981 2.5762043452 0.9522526516 0 4.6971138338 -1.1598837432 0.7512015811 0 5.2634076224 0.3713416158 1.4500066833 0 3.7369111731 -0.3405170737 2.0042362466 0 4.7885119358 -0.1220018471 -1.6292015324 0 5.351027048 1.419174279 -0.9510295878 0 3.8820744384 1.3740079558 -1.9446128418 0 -0.9722717658 -3.3806011461 -1.1830425166 0 -1.6983238138 -3.8188947018 0.3766529384 0 -2.1561680545 -2.2985346347 -0.4139299415 0 0.7183556358 -4.0312091332 1.3416178584 0 1.7910596699 -2.6255654087 1.2921551807 0 1.420857159 -3.5096880188 -0.204224442 0 -2.8049998474 1.6038416365 -2.0650880945 0 -1.9223172363 0.8042964976 2.0576839476 0 -4.674887914 -0.0106261011 -1.9801926705 0 -3.7926873229 -0.812757119 2.1473803981 0 -5.175500809 -1.2287944603 0.1262004999 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.391,1.7335,-1.0107;.9998,.1135,.1884;2.4695,-.2096,-.3644;.1605,-1.1335,-.35;.9003,.3657,1.6574;3.6451,.5894,.0545;-.2073,-2.284,.5098;-1.1065,2.3059,-.047;4.3773,-.1863,1.1334;4.464,.8292,-1.1976;-1.3291,-2.9855,-.2275;1.01,-3.1606,.7471;-2.24,1.3195,-.0059;-3.0232,1.0777,-1.1412;-2.5283,.6295,1.1758;-4.075,.1668,-1.0941;-3.5824,-.2829,1.2246;-4.3581,-.5169,.0906;3.2808,1.54,.4544;-.5728,-1.8694,1.452;-1.3892,3.2182,-.576;-.7687,2.5762,.9523;4.6971,-1.1599,.7512;5.2634,.3713,1.45;3.7369,-.3405,2.0042;4.7885,-.122,-1.6292;5.351,1.4192,-.951;3.8821,1.374,-1.9446;-.9723,-3.3806,-1.183;-1.6983,-3.8189,.3767;-2.1562,-2.2985,-.4139;.7184,-4.0312,1.3416;1.7911,-2.6256,1.2922;1.4209,-3.5097,-.2042;-2.805,1.6038,-2.0651;-1.9223,.8043,2.0577;-4.6749,-.0106,-1.9802;-3.7927,-.8128,2.1474;-5.1755,-1.2288,.1262; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF4 #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 iprobenfos CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 556 A 538 A 538 844 556 77 77 1748.5095678938 39 39 39 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 -0.0443940314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.105417 0.000000 2.917821 1.603187 0.000000 2.951200 1.596686 2.487036 0.000000 3.041195 1.493818 2.623242 2.612440 0.000000 3.610077 2.691084 1.481812 3.908209 3.186409 0.000000 4.337110 2.703427 3.497554 1.482662 3.092689 4.827458 0.000000 1.870509 3.049355 4.383701 3.677910 3.270597 5.053178 4.710220 0.000000 4.916649 3.520033 2.425637 4.569369 3.559351 1.517196 5.080136 6.138167 0.000000 4.176398 3.799232 2.398175 4.805274 4.589792 1.515251 5.867578 5.876707 2.544098 0.000000 5.083465 3.898819 4.706806 2.379892 4.444547 6.132026 1.514684 5.299204 6.500063 7.003798 0.000000 5.236951 3.321491 3.474788 2.456514 3.643606 4.635257 1.518750 5.915534 4.509374 5.624096 2.540073 0.000000 2.846572 3.462388 4.964485 3.449362 3.679346 5.930475 4.169294 1.503138 6.881418 6.826720 4.405910 5.585782 0.000000 3.479063 4.345328 5.694794 3.956223 4.871639 6.792204 4.685784 2.525711 7.844686 7.491556 4.496106 6.147862 1.400256 0.000000 3.810808 3.699832 5.296702 3.558984 3.472290 6.274539 3.784055 2.515439 6.953773 7.386887 4.059042 5.202741 1.398527 2.411339 0.000000 4.733598 5.234595 6.595826 4.492661 5.688911 7.816481 4.851594 3.805799 8.748021 8.565303 4.269412 6.349711 2.424907 1.392264 2.785475 0.000000 4.985030 4.714585 6.257502 4.148795 4.550010 7.373364 3.988300 3.801209 7.960819 8.476373 3.806586 5.440542 2.425715 2.785883 1.394973 2.412700 0.000000 5.369425 5.395691 6.849639 4.581713 5.557349 8.079313 4.530728 4.308075 8.803607 9.016681 3.920490 6.019706 2.804963 2.417010 2.416571 1.396747 1.393678 0.000000 3.245769 2.703475 2.095211 4.187031 2.914279 1.093780 5.176206 4.481848 2.154861 2.152804 6.495912 5.228587 5.544344 6.519233 5.924158 7.641455 7.142838 7.919325 0.000000 4.469295 2.828715 3.912810 2.080036 2.684759 5.078284 1.092311 4.468234 5.238120 6.298593 2.153712 2.160908 3.882512 4.627585 3.185052 4.784731 3.409721 4.243924 5.241138 0.000000 2.358415 3.991267 5.165654 4.624934 4.285565 5.714160 5.731493 1.091737 6.911192 6.352439 6.213797 6.942324 2.157298 2.751574 3.326876 4.097989 4.506702 4.817618 5.068201 5.537374 0.000000 2.430650 3.126633 4.469971 4.039995 2.858152 4.922905 4.912496 1.088925 5.843438 5.920775 5.713041 6.009762 2.159180 3.422081 2.633634 4.574324 4.020666 4.815911 4.209541 4.477883 1.769900 0.000000 5.478926 3.950777 2.666426 4.668423 4.191019 2.156859 5.037386 6.806710 1.093714 2.794376 6.372300 4.194967 7.405662 8.257811 7.455811 9.061743 8.339287 9.101998 3.063222 5.363459 7.613906 6.623750 0.000000 5.625905 4.453843 3.381644 5.616435 4.368061 2.148022 6.153335 6.823481 1.093801 2.803311 7.585772 5.573181 7.701920 8.710985 7.800830 9.680921 8.872849 9.757554 2.507504 6.251596 7.514364 6.441714 1.775857 0.000000 4.958468 3.315924 2.689616 4.354552 2.943731 2.162076 4.644056 5.888150 1.091880 3.485500 6.135259 4.119404 6.520708 7.589754 6.393773 8.419203 7.360956 8.319974 2.479157 4.606109 6.752658 5.469424 1.778608 1.773162 0.000000 4.812870 4.208763 2.642917 4.906914 5.114493 2.156003 5.848756 6.568837 2.793794 1.093742 6.898529 5.399728 7.356128 7.918360 7.872049 8.884354 8.845476 9.315238 3.062184 6.425801 7.101390 6.695296 2.598436 3.154431 3.788863 0.000000 4.970337 4.683636 3.361563 5.815403 5.265254 2.147088 6.836868 6.580549 2.805468 1.093487 8.034241 6.534725 7.650265 8.383344 8.199481 9.509950 9.350769 9.954892 2.505141 7.188956 6.986210 6.512484 3.158597 2.621184 3.799405 1.775265 0.000000 3.631684 3.800819 2.645772 4.762395 4.783546 2.160625 6.010694 5.418069 3.486274 1.092480 7.007877 6.004741 6.421917 6.958168 7.168325 8.092961 8.276951 8.695832 2.478818 6.473218 5.749785 5.609541 3.788445 3.799587 4.307444 1.777402 1.773998 0.000000 5.295525 4.240129 4.750918 2.650740 5.060581 6.213847 2.157199 5.800434 6.647356 6.875720 1.093805 2.775462 5.008349 4.907638 4.905743 4.713672 4.712227 4.613767 6.706893 3.063761 6.639764 6.331228 6.388648 7.739103 6.448043 6.633563 7.942026 6.837468 0.000000 6.092566 4.772741 5.563009 3.345826 5.089600 6.934572 2.144001 6.167905 7.119095 7.877638 1.093551 2.811688 5.181002 5.294926 4.595164 4.867974 4.095339 4.249656 7.315437 2.494721 7.108005 6.487895 6.936299 8.196089 6.655067 7.731074 8.882199 7.968397 1.775360 0.000000 4.806425 4.017558 5.075732 2.593903 4.553078 6.497205 2.156760 4.736805 7.038603 7.363659 1.091213 3.480780 3.641924 3.560888 3.352474 3.197226 2.963372 2.877033 6.711870 2.484503 5.572154 5.249244 7.044255 8.102629 6.664064 7.378534 8.394511 7.231247 1.778767 1.773735 0.000000 6.234791 4.311369 4.536717 3.401390 4.412003 5.618891 2.145091 6.739271 5.311725 6.640850 2.783479 1.093821 6.260802 6.801841 5.682458 6.821433 5.706125 6.299676 6.196098 2.520469 7.789261 6.783870 4.942026 6.328641 4.813725 6.377605 7.511628 7.072821 3.107317 2.610857 3.787743 0.000000 5.124925 3.057288 3.006898 2.753483 3.142399 3.912142 2.173051 5.874438 3.558620 5.027803 3.489189 1.092449 5.787727 6.543151 5.409794 6.921126 5.862311 6.610771 4.502561 2.487020 6.910367 5.807443 3.299395 4.589506 3.084614 4.877179 5.836537 5.553881 3.785853 3.799734 4.312573 1.768891 0.000000 5.403916 3.668665 3.466389 2.693671 4.330755 4.670783 2.159415 6.343003 4.644851 5.391962 2.799565 1.093442 6.063170 6.455394 5.885003 6.671783 6.122595 6.514601 5.421496 3.067298 7.300600 6.570369 4.143462 5.706493 4.503893 4.984784 6.348042 5.739079 2.588786 3.187839 3.782324 1.776266 1.777041 0.000000 3.367945 4.666427 5.831073 4.385071 5.396202 6.864779 5.337943 2.729510 8.063527 7.361468 5.159190 6.720326 2.154121 1.085340 3.395529 2.149645 3.871216 3.399463 6.587053 5.423626 2.613094 3.767797 8.476519 8.886740 7.945850 7.799356 8.233833 6.692107 5.383453 6.049207 4.286706 7.468164 7.091032 6.889765 0.000000 3.953435 3.536949 5.116928 3.726996 2.884373 5.920702 3.856780 2.711129 6.443657 7.168184 4.465077 5.102634 2.150543 3.394050 1.084182 3.869642 2.152216 3.398209 5.494017 3.055591 3.612104 2.385882 7.027216 7.224359 5.774108 7.712741 7.895060 7.073465 5.377570 4.924422 3.973805 5.555899 5.112647 5.907919 4.291346 0.000000 5.444750 6.076180 7.327541 5.224883 6.667550 8.586128 5.597124 4.672966 9.574313 9.210712 4.807927 7.048304 3.405247 2.148610 3.870145 1.084676 3.396809 2.155174 8.463162 5.662310 4.815935 5.527125 9.829330 10.520546 9.313585 9.470562 10.179513 8.668338 5.069669 5.377505 3.745885 7.502439 7.704197 7.249524 2.471881 4.954310 0.000000 5.827525 5.259589 6.774090 4.686984 4.863413 7.852787 4.207269 4.664442 8.256464 9.058590 4.053443 5.526233 3.405015 3.870511 2.149997 3.397973 1.084647 2.153512 7.644340 3.459423 5.426067 4.696573 8.610838 9.159764 7.545751 9.400888 9.909045 8.968184 5.063624 4.069238 3.383200 5.599750 5.932614 6.323332 4.955842 2.474104 4.296342 0.000000 6.407321 6.319785 7.728249 5.358072 6.465456 9.006288 5.093488 5.392651 9.662153 9.945248 4.243351 6.509840 3.889538 3.399825 3.400354 2.155864 2.153844 1.084577 8.904114 4.832464 5.882621 5.880488 9.892618 10.643482 9.151346 10.177818 10.907793 9.648965 4.900155 4.343053 3.248454 6.638397 7.200235 6.987388 4.294747 4.295031 2.484238 2.484035 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3805,-1.9709,-.5681;-.9732,-.0915,.1732;-2.43,.1035,-.467;-.1045,.9663,-.649;-.8958,.0342,1.6597;-3.6251,-.5459,.1209;.2745,2.2911,-.1015;1.0946,-2.3036,.5329;-4.3555,.4881,.9571;-4.4335,-1.082,-1.0432;1.4178,2.7666,-.9738;-.929,3.2174,-.113;2.2456,-1.356,.342;3.0466,-1.4207,-.8047;2.5327,-.3941,1.3159;4.1146,-.5433,-.972;3.603,.485,1.1498;4.3963,.4131,.0061;-3.2834,-1.37,.7538;.621,2.1225,.9206;1.3664,-3.3241,.2561;.7399,-2.3075,1.5625;-4.6526,1.3382,.3364;-5.2555,.0419,1.3898;-3.7227,.8477,1.7711;-4.735,-.266,-1.7061;-5.3342,-1.5771,-.67;-3.8529,-1.8066,-1.6189;1.0798,2.9127,-2.0038;1.7953,3.7199,-.5937;2.2341,2.0424,-.9674;-.6283,4.2054,.2472;-1.7263,2.8492,.5368;-1.322,3.3209,-1.1281;2.8296,-2.1598,-1.5692;1.9132,-.3314,2.2033;4.7281,-.6046,-1.8644;3.8121,1.2276,1.9122;5.2263,1.0986,-.1259; 0.5872597 0.2423456 0.1983031 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= 538 RedAO= T EigKep= 1.87D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66602924308 -1473.66602924 1 1.469329669065e+03 -6.968126731353e+03 2.276667740400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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 5.1265 241.85 0.0083 0.000 76 78 0.48333 77 78 0.28656 77 79 0.39418 -1473.47763495 2 Singlet-A 5.1989 238.48 0.0474 0.000 75 78 0.35715 75 79 0.11264 76 78 -0.14445 77 78 0.48374 77 79 -0.22737 77 80 -0.16311 3 Singlet-A 5.5910 221.76 0.1321 0.000 75 78 -0.26879 75 80 0.22397 76 79 -0.24880 76 80 0.12286 77 78 0.35247 77 80 0.36140 4 Singlet-A 5.6599 219.06 0.0320 0.000 75 78 0.43953 75 80 0.12044 76 78 0.23104 76 79 0.11093 77 78 -0.11526 77 79 -0.12278 77 80 0.42351 5 Singlet-A 5.8693 211.24 0.1194 0.000 75 79 0.44273 76 78 -0.22492 76 79 0.20843 77 79 0.39496 77 80 0.17245 6 Singlet-A 6.0136 206.17 0.0026 0.000 75 78 0.15475 75 79 -0.16441 75 80 0.32968 76 80 0.46055 77 80 -0.29712 77 82 -0.11088 7 Singlet-A 6.1544 201.46 0.0544 0.000 75 78 -0.10730 75 80 0.44162 76 78 0.12417 76 79 0.27814 76 80 -0.36928 77 80 -0.11922 77 82 -0.14153 8 Singlet-A 6.2892 197.14 0.2430 0.000 75 79 0.34423 76 78 0.12708 76 79 -0.27875 77 80 -0.12709 77 81 0.45666 77 83 -0.12876 77 85 -0.10283 9 Singlet-A 6.3362 195.68 0.2565 0.000 75 78 -0.22879 75 79 0.22410 76 78 0.26325 76 79 0.26772 76 80 0.31666 76 81 -0.12479 76 82 0.11480 77 79 -0.26059 10 Singlet-A 6.3503 195.24 0.0433 0.000 75 80 0.22108 77 81 -0.11872 77 82 0.60536 77 84 -0.14564 PT26254.500S 2022-12-14T21:54:34.000 -88.85868 -77.18932 -19.15547 -19.15255 -19.09790 -10.23887 -10.23636 -10.21206 -10.18908 -10.17613 -10.17563 -10.17539 -10.17492 -10.17463 -10.15888 -10.15784 -10.15776 -10.15556 -7.94548 -6.67083 -5.90901 -5.90569 -5.89944 -4.83305 -4.83248 -4.83157 -1.08443 -1.03692 -0.97970 -0.86606 -0.80895 -0.79527 -0.78364 -0.74989 -0.74374 -0.69358 -0.69236 -0.67249 -0.63116 -0.61018 -0.59571 -0.58621 -0.55692 -0.53284 -0.51637 -0.48497 -0.46839 -0.46678 -0.46301 -0.45741 -0.45073 -0.44194 -0.42672 -0.42422 -0.41875 -0.41352 -0.40001 -0.39761 -0.39001 -0.38924 -0.38579 -0.38432 -0.37222 -0.36636 -0.36054 -0.35541 -0.35224 -0.34317 -0.33985 -0.33553 -0.32429 -0.31549 -0.30420 -0.30188 -0.26526 -0.25876 -0.24876 -0.03072 -0.01763 -0.00877 0.00926 0.01161 0.02016 0.02120 0.02645 0.03311 0.03482 0.03753 0.04588 0.04769 0.04978 0.05300 0.05738 0.05966 0.06462 0.06558 0.06942 0.07411 0.07498 0.07981 0.08462 0.08653 0.09059 0.09696 0.09892 0.10025 0.10581 0.10665 0.11118 0.11370 0.12027 0.12328 0.12451 0.12770 0.13364 0.13481 0.13830 0.13923 0.14185 0.14498 0.14849 0.15374 0.15986 0.16145 0.16465 0.16766 0.16909 0.17440 0.17506 0.18058 0.18264 0.18563 0.18760 0.19209 0.19366 0.19569 0.20161 0.20398 0.20657 0.21141 0.21299 0.21753 0.22060 0.22323 0.22642 0.22745 0.23100 0.23348 0.23608 0.24020 0.24260 0.24487 0.24788 0.24863 0.25313 0.25345 0.25885 0.26098 0.26363 0.26757 0.27500 0.27689 0.28346 0.28514 0.29196 0.29216 0.29639 0.30469 0.30873 0.31296 0.31873 0.32169 0.32566 0.32934 0.33087 0.33744 0.34070 0.34693 0.35442 0.35688 0.35974 0.36527 0.36816 0.37192 0.38452 0.38718 0.39304 0.39973 0.40594 0.40903 0.41920 0.42063 0.43390 0.44363 0.44848 0.46196 0.46691 0.48479 0.48694 0.50595 0.50770 0.51875 0.52145 0.53016 0.54122 0.54473 0.54781 0.55321 0.55829 0.56393 0.56827 0.57602 0.57918 0.58488 0.58792 0.59325 0.60380 0.61826 0.62188 0.62466 0.63076 0.63858 0.64031 0.64936 0.65362 0.66074 0.66782 0.67058 0.67829 0.68380 0.69116 0.69847 0.69977 0.70507 0.70812 0.71065 0.71472 0.71779 0.72780 0.73161 0.73711 0.74038 0.74604 0.74688 0.75267 0.75526 0.76540 0.77009 0.77741 0.77913 0.78678 0.79263 0.80141 0.82024 0.82610 0.84031 0.84420 0.85398 0.86072 0.87750 0.88219 0.88542 0.88910 0.90268 0.91715 0.92227 0.92734 0.93939 0.95409 0.96543 0.97905 0.99044 1.00521 1.00971 1.01513 1.02507 1.03162 1.03750 1.05413 1.07005 1.07382 1.07938 1.09295 1.09629 1.11670 1.12528 1.13304 1.14454 1.15154 1.15991 1.16247 1.18278 1.19487 1.21804 1.22862 1.23564 1.25466 1.27085 1.28275 1.30077 1.33314 1.34441 1.37354 1.38568 1.42158 1.42969 1.44429 1.45459 1.46437 1.46708 1.47309 1.47712 1.48260 1.49500 1.51071 1.51840 1.52758 1.53296 1.53512 1.54808 1.55565 1.56143 1.56407 1.56800 1.58005 1.58466 1.59247 1.59592 1.60380 1.61550 1.62213 1.63292 1.64167 1.64407 1.65078 1.65607 1.65944 1.67251 1.67553 1.67945 1.69163 1.70485 1.71287 1.71855 1.72849 1.73830 1.75549 1.76103 1.76629 1.77734 1.78287 1.79201 1.79467 1.80319 1.81742 1.82744 1.83115 1.84439 1.85328 1.86449 1.87229 1.89419 1.90015 1.90628 1.91369 1.93268 1.94552 1.94752 1.94872 1.95739 1.96254 1.97169 1.98581 1.99684 2.00450 2.01117 2.02385 2.04812 2.06577 2.07572 2.07942 2.09204 2.10387 2.10417 2.12244 2.13834 2.16689 2.18758 2.19378 2.21308 2.23759 2.26272 2.28446 2.29830 2.31925 2.33261 2.35483 2.36508 2.37566 2.38350 2.39253 2.39809 2.42085 2.43311 2.46442 2.47946 2.48772 2.50591 2.51922 2.52079 2.52582 2.53406 2.54040 2.55074 2.55412 2.57326 2.58191 2.59292 2.60196 2.60611 2.61764 2.62932 2.63961 2.65209 2.67219 2.67701 2.69182 2.69694 2.70397 2.71515 2.71706 2.72349 2.72791 2.74222 2.76200 2.78105 2.78519 2.80586 2.80928 2.81997 2.83059 2.85336 2.85630 2.86475 2.86860 2.88744 2.89238 2.89506 2.90235 2.90747 2.91854 2.92568 2.94176 2.94693 2.95299 2.96694 2.97251 2.97550 2.98342 3.00789 3.03231 3.06485 3.09794 3.10555 3.11582 3.13513 3.15363 3.17458 3.18271 3.19325 3.26681 3.27716 3.36854 3.40692 3.41221 3.41929 3.46892 3.51950 3.55479 3.59257 3.63453 3.70038 3.78173 3.78528 3.79458 3.80071 3.80792 3.84434 3.85531 3.85810 3.86335 3.94328 3.95116 3.99467 4.03886 4.13834 4.15031 4.15646 4.16257 4.29160 4.30276 4.30731 4.84575 5.10091 5.11625 5.13156 5.16209 5.18052 5.21909 5.27232 5.45656 5.51744 7.33202 7.97934 14.04432 14.06090 14.08598 17.36629 17.48082 17.49815 23.63796 23.80119 23.82071 23.86583 23.96635 23.96788 23.97500 23.98143 23.98359 23.99496 24.07593 24.09906 24.19426 49.93065 49.93799 49.94942 163.45529 189.17467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.047218 0.251337 -0.047133 0.016239 -0.334196 -0.015935 -0.073438 -0.863541 -0.497326 -0.545951 -0.668405 -0.474024 1.309025 -0.943560 -0.268928 -0.192181 -0.085971 -0.251193 0.216700 0.203505 0.229832 0.248615 0.166938 0.164371 0.167082 0.167842 0.166439 0.164336 0.165296 0.170160 0.187746 0.164971 0.178247 0.174650 0.157343 0.164465 0.158281 0.157454 0.158128 -0.00000 0.1304 0.6468 -0.6667 0.9380 -106.1375 -111.0433 -130.5916 4.7033 -1.6665 1.1197 9.7866 4.8809 -14.6675 4.7033 -1.6665 1.1197 -78.5543 16.4846 -10.2222 3.3564 9.5282 -11.6727 7.3129 0.8890 2.6161 10.5616 -4967.0188 -1870.0117 -718.9982 192.4059 -127.7180 -9.5617 3.5655 5.7494 0.7533 -1207.3454 -984.7108 -441.0405 34.2252 -2.1868 1.2829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6660292 RMSD=2.020e-09 PG=C01 [X(C13H21O3P1S1)] 0 0.390999804 1.7335325039 -1.010660179 0 0.9997722867 0.1135207894 0.1883971443 0 2.4695224572 -0.2096141274 -0.3644390475 0 0.1605136725 -1.1335288154 -0.3500432877 0 0.9002763974 0.3657165046 1.6574067542 0 3.6450667267 0.5893567105 0.0544995053 0 -0.2073057745 -2.2840113776 0.5098323999 0 -1.1065350646 2.3059179986 -0.0470371333 0 4.3772970895 -0.1863130422 1.1334157202 0 4.4640151836 0.8291606955 -1.1976201483 0 -1.3291036485 -2.985532334 -0.2275311471 0 1.0100087212 -3.160631291 0.7470787529 0 -2.2399805555 1.3194922872 -0.0059292487 0 -3.0232024522 1.0777437181 -1.1411989206 0 -2.5283288613 0.6294659446 1.1758473891 0 -4.0750088974 0.1667655054 -1.0940778221 0 -3.5824137533 -0.2829364479 1.2245942307 0 -4.3580762473 -0.5168555858 0.0905891855 0 3.280815328 1.539998466 0.4544434713 0 -0.5728206474 -1.8693931209 1.4519759919 0 -1.3891495573 3.2181970217 -0.5759656125 0 -0.768714981 2.5762043452 0.9522526516 0 4.6971138338 -1.1598837432 0.7512015811 0 5.2634076224 0.3713416158 1.4500066833 0 3.7369111731 -0.3405170737 2.0042362466 0 4.7885119358 -0.1220018471 -1.6292015324 0 5.351027048 1.419174279 -0.9510295878 0 3.8820744384 1.3740079558 -1.9446128418 0 -0.9722717658 -3.3806011461 -1.1830425166 0 -1.6983238138 -3.8188947018 0.3766529384 0 -2.1561680545 -2.2985346347 -0.4139299415 0 0.7183556358 -4.0312091332 1.3416178584 0 1.7910596699 -2.6255654087 1.2921551807 0 1.420857159 -3.5096880188 -0.204224442 0 -2.8049998474 1.6038416365 -2.0650880945 0 -1.9223172363 0.8042964976 2.0576839476 0 -4.674887914 -0.0106261011 -1.9801926705 0 -3.7926873229 -0.812757119 2.1473803981 0 -5.175500809 -1.2287944603 0.1262004999 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.391,1.7335,-1.0107;.9998,.1135,.1884;2.4695,-.2096,-.3644;.1605,-1.1335,-.35;.9003,.3657,1.6574;3.6451,.5894,.0545;-.2073,-2.284,.5098;-1.1065,2.3059,-.047;4.3773,-.1863,1.1334;4.464,.8292,-1.1976;-1.3291,-2.9855,-.2275;1.01,-3.1606,.7471;-2.24,1.3195,-.0059;-3.0232,1.0777,-1.1412;-2.5283,.6295,1.1758;-4.075,.1668,-1.0941;-3.5824,-.2829,1.2246;-4.3581,-.5169,.0906;3.2808,1.54,.4544;-.5728,-1.8694,1.452;-1.3892,3.2182,-.576;-.7687,2.5762,.9523;4.6971,-1.1599,.7512;5.2634,.3713,1.45;3.7369,-.3405,2.0042;4.7885,-.122,-1.6292;5.351,1.4192,-.951;3.8821,1.374,-1.9446;-.9723,-3.3806,-1.183;-1.6983,-3.8189,.3767;-2.1562,-2.2985,-.4139;.7184,-4.0312,1.3416;1.7911,-2.6256,1.2922;1.4209,-3.5097,-.2042;-2.805,1.6038,-2.0651;-1.9223,.8043,2.0577;-4.6749,-.0106,-1.9802;-3.7927,-.8128,2.1474;-5.1755,-1.2288,.1262; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF4 #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 iprobenfos CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1015 A 907 A 907 1303 1015 77 77 1748.5095678938 39 39 39 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 -0.0443940314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.105417 0.000000 2.917821 1.603187 0.000000 2.951200 1.596686 2.487036 0.000000 3.041195 1.493818 2.623242 2.612440 0.000000 3.610077 2.691084 1.481812 3.908209 3.186409 0.000000 4.337110 2.703427 3.497554 1.482662 3.092689 4.827458 0.000000 1.870509 3.049355 4.383701 3.677910 3.270597 5.053178 4.710220 0.000000 4.916649 3.520033 2.425637 4.569369 3.559351 1.517196 5.080136 6.138167 0.000000 4.176398 3.799232 2.398175 4.805274 4.589792 1.515251 5.867578 5.876707 2.544098 0.000000 5.083465 3.898819 4.706806 2.379892 4.444547 6.132026 1.514684 5.299204 6.500063 7.003798 0.000000 5.236951 3.321491 3.474788 2.456514 3.643606 4.635257 1.518750 5.915534 4.509374 5.624096 2.540073 0.000000 2.846572 3.462388 4.964485 3.449362 3.679346 5.930475 4.169294 1.503138 6.881418 6.826720 4.405910 5.585782 0.000000 3.479063 4.345328 5.694794 3.956223 4.871639 6.792204 4.685784 2.525711 7.844686 7.491556 4.496106 6.147862 1.400256 0.000000 3.810808 3.699832 5.296702 3.558984 3.472290 6.274539 3.784055 2.515439 6.953773 7.386887 4.059042 5.202741 1.398527 2.411339 0.000000 4.733598 5.234595 6.595826 4.492661 5.688911 7.816481 4.851594 3.805799 8.748021 8.565303 4.269412 6.349711 2.424907 1.392264 2.785475 0.000000 4.985030 4.714585 6.257502 4.148795 4.550010 7.373364 3.988300 3.801209 7.960819 8.476373 3.806586 5.440542 2.425715 2.785883 1.394973 2.412700 0.000000 5.369425 5.395691 6.849639 4.581713 5.557349 8.079313 4.530728 4.308075 8.803607 9.016681 3.920490 6.019706 2.804963 2.417010 2.416571 1.396747 1.393678 0.000000 3.245769 2.703475 2.095211 4.187031 2.914279 1.093780 5.176206 4.481848 2.154861 2.152804 6.495912 5.228587 5.544344 6.519233 5.924158 7.641455 7.142838 7.919325 0.000000 4.469295 2.828715 3.912810 2.080036 2.684759 5.078284 1.092311 4.468234 5.238120 6.298593 2.153712 2.160908 3.882512 4.627585 3.185052 4.784731 3.409721 4.243924 5.241138 0.000000 2.358415 3.991267 5.165654 4.624934 4.285565 5.714160 5.731493 1.091737 6.911192 6.352439 6.213797 6.942324 2.157298 2.751574 3.326876 4.097989 4.506702 4.817618 5.068201 5.537374 0.000000 2.430650 3.126633 4.469971 4.039995 2.858152 4.922905 4.912496 1.088925 5.843438 5.920775 5.713041 6.009762 2.159180 3.422081 2.633634 4.574324 4.020666 4.815911 4.209541 4.477883 1.769900 0.000000 5.478926 3.950777 2.666426 4.668423 4.191019 2.156859 5.037386 6.806710 1.093714 2.794376 6.372300 4.194967 7.405662 8.257811 7.455811 9.061743 8.339287 9.101998 3.063222 5.363459 7.613906 6.623750 0.000000 5.625905 4.453843 3.381644 5.616435 4.368061 2.148022 6.153335 6.823481 1.093801 2.803311 7.585772 5.573181 7.701920 8.710985 7.800830 9.680921 8.872849 9.757554 2.507504 6.251596 7.514364 6.441714 1.775857 0.000000 4.958468 3.315924 2.689616 4.354552 2.943731 2.162076 4.644056 5.888150 1.091880 3.485500 6.135259 4.119404 6.520708 7.589754 6.393773 8.419203 7.360956 8.319974 2.479157 4.606109 6.752658 5.469424 1.778608 1.773162 0.000000 4.812870 4.208763 2.642917 4.906914 5.114493 2.156003 5.848756 6.568837 2.793794 1.093742 6.898529 5.399728 7.356128 7.918360 7.872049 8.884354 8.845476 9.315238 3.062184 6.425801 7.101390 6.695296 2.598436 3.154431 3.788863 0.000000 4.970337 4.683636 3.361563 5.815403 5.265254 2.147088 6.836868 6.580549 2.805468 1.093487 8.034241 6.534725 7.650265 8.383344 8.199481 9.509950 9.350769 9.954892 2.505141 7.188956 6.986210 6.512484 3.158597 2.621184 3.799405 1.775265 0.000000 3.631684 3.800819 2.645772 4.762395 4.783546 2.160625 6.010694 5.418069 3.486274 1.092480 7.007877 6.004741 6.421917 6.958168 7.168325 8.092961 8.276951 8.695832 2.478818 6.473218 5.749785 5.609541 3.788445 3.799587 4.307444 1.777402 1.773998 0.000000 5.295525 4.240129 4.750918 2.650740 5.060581 6.213847 2.157199 5.800434 6.647356 6.875720 1.093805 2.775462 5.008349 4.907638 4.905743 4.713672 4.712227 4.613767 6.706893 3.063761 6.639764 6.331228 6.388648 7.739103 6.448043 6.633563 7.942026 6.837468 0.000000 6.092566 4.772741 5.563009 3.345826 5.089600 6.934572 2.144001 6.167905 7.119095 7.877638 1.093551 2.811688 5.181002 5.294926 4.595164 4.867974 4.095339 4.249656 7.315437 2.494721 7.108005 6.487895 6.936299 8.196089 6.655067 7.731074 8.882199 7.968397 1.775360 0.000000 4.806425 4.017558 5.075732 2.593903 4.553078 6.497205 2.156760 4.736805 7.038603 7.363659 1.091213 3.480780 3.641924 3.560888 3.352474 3.197226 2.963372 2.877033 6.711870 2.484503 5.572154 5.249244 7.044255 8.102629 6.664064 7.378534 8.394511 7.231247 1.778767 1.773735 0.000000 6.234791 4.311369 4.536717 3.401390 4.412003 5.618891 2.145091 6.739271 5.311725 6.640850 2.783479 1.093821 6.260802 6.801841 5.682458 6.821433 5.706125 6.299676 6.196098 2.520469 7.789261 6.783870 4.942026 6.328641 4.813725 6.377605 7.511628 7.072821 3.107317 2.610857 3.787743 0.000000 5.124925 3.057288 3.006898 2.753483 3.142399 3.912142 2.173051 5.874438 3.558620 5.027803 3.489189 1.092449 5.787727 6.543151 5.409794 6.921126 5.862311 6.610771 4.502561 2.487020 6.910367 5.807443 3.299395 4.589506 3.084614 4.877179 5.836537 5.553881 3.785853 3.799734 4.312573 1.768891 0.000000 5.403916 3.668665 3.466389 2.693671 4.330755 4.670783 2.159415 6.343003 4.644851 5.391962 2.799565 1.093442 6.063170 6.455394 5.885003 6.671783 6.122595 6.514601 5.421496 3.067298 7.300600 6.570369 4.143462 5.706493 4.503893 4.984784 6.348042 5.739079 2.588786 3.187839 3.782324 1.776266 1.777041 0.000000 3.367945 4.666427 5.831073 4.385071 5.396202 6.864779 5.337943 2.729510 8.063527 7.361468 5.159190 6.720326 2.154121 1.085340 3.395529 2.149645 3.871216 3.399463 6.587053 5.423626 2.613094 3.767797 8.476519 8.886740 7.945850 7.799356 8.233833 6.692107 5.383453 6.049207 4.286706 7.468164 7.091032 6.889765 0.000000 3.953435 3.536949 5.116928 3.726996 2.884373 5.920702 3.856780 2.711129 6.443657 7.168184 4.465077 5.102634 2.150543 3.394050 1.084182 3.869642 2.152216 3.398209 5.494017 3.055591 3.612104 2.385882 7.027216 7.224359 5.774108 7.712741 7.895060 7.073465 5.377570 4.924422 3.973805 5.555899 5.112647 5.907919 4.291346 0.000000 5.444750 6.076180 7.327541 5.224883 6.667550 8.586128 5.597124 4.672966 9.574313 9.210712 4.807927 7.048304 3.405247 2.148610 3.870145 1.084676 3.396809 2.155174 8.463162 5.662310 4.815935 5.527125 9.829330 10.520546 9.313585 9.470562 10.179513 8.668338 5.069669 5.377505 3.745885 7.502439 7.704197 7.249524 2.471881 4.954310 0.000000 5.827525 5.259589 6.774090 4.686984 4.863413 7.852787 4.207269 4.664442 8.256464 9.058590 4.053443 5.526233 3.405015 3.870511 2.149997 3.397973 1.084647 2.153512 7.644340 3.459423 5.426067 4.696573 8.610838 9.159764 7.545751 9.400888 9.909045 8.968184 5.063624 4.069238 3.383200 5.599750 5.932614 6.323332 4.955842 2.474104 4.296342 0.000000 6.407321 6.319785 7.728249 5.358072 6.465456 9.006288 5.093488 5.392651 9.662153 9.945248 4.243351 6.509840 3.889538 3.399825 3.400354 2.155864 2.153844 1.084577 8.904114 4.832464 5.882621 5.880488 9.892618 10.643482 9.151346 10.177818 10.907793 9.648965 4.900155 4.343053 3.248454 6.638397 7.200235 6.987388 4.294747 4.295031 2.484238 2.484035 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3805,-1.9709,-.5681;-.9732,-.0915,.1732;-2.43,.1035,-.467;-.1045,.9663,-.649;-.8958,.0342,1.6597;-3.6251,-.5459,.1209;.2745,2.2911,-.1015;1.0946,-2.3036,.5329;-4.3555,.4881,.9571;-4.4335,-1.082,-1.0432;1.4178,2.7666,-.9738;-.929,3.2174,-.113;2.2456,-1.356,.342;3.0466,-1.4207,-.8047;2.5327,-.3941,1.3159;4.1146,-.5433,-.972;3.603,.485,1.1498;4.3963,.4131,.0061;-3.2834,-1.37,.7538;.621,2.1225,.9206;1.3664,-3.3241,.2561;.7399,-2.3075,1.5625;-4.6526,1.3382,.3364;-5.2555,.0419,1.3898;-3.7227,.8477,1.7711;-4.735,-.266,-1.7061;-5.3342,-1.5771,-.67;-3.8529,-1.8066,-1.6189;1.0798,2.9127,-2.0038;1.7953,3.7199,-.5937;2.2341,2.0424,-.9674;-.6283,4.2054,.2472;-1.7263,2.8492,.5368;-1.322,3.3209,-1.1281;2.8296,-2.1598,-1.5692;1.9132,-.3314,2.2033;4.7281,-.6046,-1.8644;3.8121,1.2276,1.9122;5.2263,1.0986,-.1259; 0.5872597 0.2423456 0.1983031 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= 907 RedAO= T EigKep= 1.13D-06 NBF= 907 NBsUse= 907 1.00D-06 EigRej= -1.00D+00 NBFU= 907 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= 996 996 996 996 996 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.67164062640 -1473.75315941565 -0.081518789248 -1473.75207140047 0.001088015179 -1473.75487150585 -0.002800105384 -1473.75490747164 -0.000035965787 -1473.75491791366 -0.000010442026 -1473.75491874161 -0.000000827942 -1473.75491882106 -0.000000079456 -1473.75491883015 -0.000000009087 -1473.75491883049 -0.000000000345 -1473.75491883051 -0.000000000018 -1473.75491883034 0.000000000167 -1473.75491883 12 1.469034020404e+03 -6.968482953623e+03 2.277230721744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244638440 LenY= 4243607200 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. PT26217.700S 2022-12-14T22:12:57.000 -88.85651 -77.17232 -19.15391 -19.15086 -19.09387 -10.23657 -10.23414 -10.20956 -10.18766 -10.17464 -10.17415 -10.17390 -10.17339 -10.17310 -10.15740 -10.15622 -10.15614 -10.15406 -7.94235 -6.64985 -5.90544 -5.90253 -5.89724 -4.81252 -4.81208 -4.81065 -1.07644 -1.03125 -0.97079 -0.86409 -0.80537 -0.79273 -0.78168 -0.74837 -0.74052 -0.69273 -0.69146 -0.66875 -0.62730 -0.60878 -0.59327 -0.58441 -0.55440 -0.52929 -0.51474 -0.48167 -0.46544 -0.46486 -0.46128 -0.45576 -0.44910 -0.44067 -0.42518 -0.42283 -0.41614 -0.41195 -0.39844 -0.39643 -0.38958 -0.38864 -0.38475 -0.38307 -0.37076 -0.36578 -0.35962 -0.35450 -0.35071 -0.34179 -0.33824 -0.33425 -0.32297 -0.31457 -0.30318 -0.30020 -0.26480 -0.25837 -0.24818 -0.03092 -0.01797 -0.00866 0.00760 0.01095 0.01891 0.02070 0.02572 0.03171 0.03275 0.03593 0.04406 0.04632 0.04817 0.05167 0.05514 0.05776 0.06235 0.06337 0.06762 0.07161 0.07351 0.07794 0.08249 0.08432 0.08949 0.09477 0.09754 0.09814 0.10360 0.10468 0.10803 0.11134 0.11779 0.11982 0.12121 0.12521 0.13093 0.13183 0.13560 0.13614 0.13912 0.14113 0.14506 0.15193 0.15659 0.15757 0.15952 0.16415 0.16539 0.16973 0.17020 0.17578 0.17788 0.18081 0.18183 0.18699 0.18781 0.19069 0.19481 0.19810 0.19934 0.20328 0.20641 0.21085 0.21361 0.21408 0.21650 0.22120 0.22215 0.22518 0.22796 0.23172 0.23413 0.23585 0.23931 0.24197 0.24328 0.24537 0.25219 0.25397 0.25632 0.25906 0.26140 0.26580 0.26965 0.27312 0.27595 0.27870 0.28409 0.28758 0.28997 0.29556 0.29812 0.30245 0.30539 0.30665 0.31040 0.31421 0.31553 0.31811 0.32696 0.32924 0.33381 0.33564 0.34182 0.34496 0.34678 0.34932 0.35506 0.36031 0.36836 0.36974 0.37106 0.37828 0.37975 0.38366 0.38483 0.39293 0.39977 0.40044 0.40299 0.40744 0.41094 0.41728 0.42052 0.42292 0.43233 0.43502 0.43743 0.44648 0.45502 0.45690 0.45760 0.46061 0.47051 0.47613 0.48137 0.48438 0.48663 0.48809 0.49367 0.49628 0.50090 0.50854 0.51231 0.52214 0.52576 0.52840 0.53347 0.53408 0.53959 0.54303 0.54980 0.55056 0.55445 0.55583 0.56004 0.56221 0.57287 0.57392 0.58060 0.58225 0.58422 0.58959 0.59467 0.59669 0.60098 0.60429 0.60618 0.60933 0.61306 0.61730 0.62203 0.62506 0.62920 0.63189 0.63890 0.64270 0.64471 0.65644 0.65759 0.66078 0.66497 0.67335 0.67714 0.67984 0.69113 0.69457 0.69764 0.70009 0.70226 0.71037 0.71246 0.71522 0.71992 0.72870 0.73042 0.73439 0.74190 0.74697 0.74902 0.75457 0.76018 0.76556 0.77455 0.78022 0.78917 0.79271 0.79824 0.80281 0.80839 0.81103 0.81704 0.82417 0.83278 0.84175 0.84466 0.85418 0.85489 0.86382 0.86410 0.86824 0.87429 0.88365 0.89440 0.89785 0.90052 0.90907 0.92156 0.92172 0.93250 0.93627 0.94527 0.95793 0.96137 0.96772 0.96987 0.97617 0.98254 0.99219 0.99645 0.99890 1.01349 1.01987 1.02257 1.03152 1.03488 1.04143 1.04934 1.05308 1.05992 1.06263 1.07111 1.07807 1.08790 1.09135 1.09301 1.09646 1.10564 1.11110 1.11660 1.11793 1.12179 1.12353 1.13556 1.13920 1.14571 1.14894 1.15233 1.15852 1.16127 1.16884 1.17100 1.17805 1.18162 1.18721 1.18997 1.19508 1.19862 1.20375 1.20647 1.21270 1.21287 1.21606 1.22307 1.22851 1.23476 1.23957 1.24319 1.24583 1.25674 1.25950 1.26425 1.26663 1.26900 1.27813 1.28089 1.28896 1.29390 1.29999 1.30325 1.30781 1.31053 1.31761 1.31913 1.32692 1.33278 1.34350 1.34585 1.34904 1.35761 1.35915 1.36651 1.37039 1.37390 1.37865 1.38179 1.38553 1.38690 1.39505 1.39802 1.40844 1.40897 1.41458 1.41871 1.42707 1.43114 1.43467 1.43841 1.44823 1.45363 1.46363 1.46604 1.47254 1.47591 1.48429 1.49376 1.49610 1.49972 1.51076 1.51226 1.51644 1.52433 1.52585 1.53536 1.53586 1.54328 1.54587 1.55796 1.56179 1.56675 1.57401 1.58111 1.58828 1.59636 1.59928 1.61541 1.61842 1.62659 1.63974 1.64444 1.66182 1.66510 1.67230 1.68034 1.68441 1.71704 1.72527 1.72752 1.73478 1.74295 1.75134 1.75938 1.76327 1.77419 1.78587 1.79040 1.80014 1.81927 1.82140 1.85426 1.86803 1.87325 1.88621 1.89583 1.91308 1.91717 1.92508 1.92963 1.93633 1.95497 1.95881 1.96602 1.97177 1.98374 1.98645 1.98807 1.99789 2.01484 2.01924 2.02605 2.03158 2.04650 2.05209 2.05564 2.06313 2.07150 2.08321 2.09063 2.09938 2.10618 2.11445 2.12530 2.13252 2.14141 2.14768 2.15492 2.15986 2.17682 2.19426 2.20310 2.21515 2.22516 2.24126 2.25273 2.25978 2.28347 2.28790 2.29941 2.31135 2.32539 2.32960 2.33423 2.36050 2.36765 2.38168 2.40275 2.41745 2.42441 2.43724 2.45028 2.46980 2.47913 2.49101 2.50631 2.51975 2.53045 2.54909 2.56186 2.58431 2.59741 2.64172 2.67747 2.70024 2.70910 2.73090 2.76870 2.77056 2.78175 2.79090 2.79523 2.80588 2.80765 2.81568 2.82852 2.83387 2.83918 2.84697 2.85138 2.86432 2.87458 2.88015 2.89645 2.90735 2.91303 2.92233 2.93149 2.93771 2.94072 2.95167 2.96464 2.96883 2.97758 2.97879 2.99618 3.00104 3.02052 3.03731 3.04298 3.05053 3.05332 3.06543 3.07323 3.08550 3.09041 3.10336 3.11212 3.12118 3.13066 3.13373 3.14430 3.14950 3.15398 3.16322 3.16642 3.17874 3.20117 3.20616 3.22745 3.23038 3.23970 3.24649 3.25063 3.25800 3.27002 3.27547 3.28344 3.28398 3.29520 3.29843 3.30618 3.31107 3.32996 3.34095 3.35040 3.35387 3.36466 3.37989 3.38582 3.39264 3.40281 3.40552 3.41488 3.42544 3.42947 3.44369 3.44704 3.45369 3.47126 3.48175 3.51320 3.53741 3.54708 3.55509 3.55998 3.57165 3.58041 3.59286 3.60222 3.62538 3.62847 3.63777 3.63942 3.65488 3.66659 3.67936 3.68260 3.69497 3.70096 3.70712 3.71870 3.72745 3.72904 3.74392 3.75509 3.77464 3.77608 3.79200 3.80518 3.81441 3.81715 3.82316 3.84331 3.85309 3.87832 3.88200 3.90006 3.90587 3.90809 3.92562 3.93522 3.94630 3.97369 3.98793 4.00217 4.02935 4.06233 4.09675 4.12687 4.13942 4.16575 4.18062 4.18634 4.20071 4.20821 4.21818 4.22432 4.26253 4.27078 4.28834 4.29833 4.30550 4.31004 4.31780 4.32548 4.33325 4.33533 4.33671 4.33880 4.34404 4.34820 4.35203 4.36392 4.36917 4.38252 4.38924 4.39571 4.40709 4.40892 4.42230 4.43117 4.44271 4.45657 4.45986 4.48030 4.48399 4.50458 4.52372 4.53201 4.53538 4.53962 4.54429 4.54992 4.55956 4.56456 4.57043 4.57852 4.58157 4.58369 4.59242 4.60877 4.61438 4.62152 4.62517 4.64270 4.67676 4.68686 4.71062 4.72439 4.73322 4.74852 4.76366 4.77048 4.77982 4.78574 4.80348 4.81367 4.83819 4.85761 4.86250 4.88900 4.89957 4.91897 4.96124 5.01395 5.01921 5.08032 5.08661 5.10703 5.11682 5.13636 5.17526 5.20914 5.22347 5.25157 5.25810 5.27947 5.29867 5.31992 5.32971 5.36669 5.39522 5.40067 5.41876 5.44368 5.46837 5.49014 5.50989 5.51104 5.52340 5.58739 5.59165 5.63194 5.64866 5.70034 5.70810 5.75706 5.76409 5.77436 5.78146 5.78578 5.79130 5.79462 5.80247 5.81060 5.81149 5.82830 5.84408 5.85112 5.86625 5.90577 5.92133 5.95529 5.96442 6.00316 6.01767 6.05121 6.22257 6.23605 6.33502 6.35936 6.54625 6.64049 7.11286 7.12127 7.15232 7.16816 7.16968 7.18631 7.19834 7.21632 7.25195 7.25387 7.28798 7.29205 7.30297 7.30855 7.31736 7.32363 7.33759 7.34721 7.36213 7.38252 7.45332 7.45629 7.47899 7.49098 7.50732 7.51920 7.52364 7.53526 7.56393 7.63856 7.64776 7.69161 7.70139 7.73571 7.77728 7.79404 7.79987 7.87116 7.90406 7.90788 7.91930 7.93685 7.95638 7.97177 7.97690 7.99379 8.00342 8.09776 8.12246 8.13825 8.16711 8.17487 8.24261 8.29685 8.31250 8.32269 8.34370 8.35836 8.39352 8.45658 8.48333 8.49302 8.50632 8.51437 8.55377 8.64365 9.38943 14.17222 14.30606 14.33753 14.40444 14.41552 14.44762 14.45199 14.46492 14.49540 14.53222 14.55361 14.56373 14.60094 14.73674 14.86502 14.91023 14.92567 15.10806 17.55264 17.84210 17.94672 23.95537 24.21654 24.23392 24.36948 24.42826 24.44009 24.55390 24.55759 24.95278 24.98821 25.37066 25.40817 25.79565 50.13216 50.21533 50.23336 164.45066 189.42033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.599811 1.223418 -0.407348 -0.516603 -0.664821 0.298534 0.316769 -0.583343 -0.537521 -0.509233 -0.672722 -0.517440 1.605206 -0.783250 -0.413961 -0.246554 -0.171760 -0.414789 0.184461 0.181709 0.184738 0.177706 0.174925 0.168405 0.161563 0.165789 0.167157 0.156326 0.168825 0.172809 0.250954 0.168621 0.177505 0.175526 0.151144 0.156704 0.150684 0.148279 0.151400 -0.00000 0.1038 0.6230 -0.8447 1.0548 -106.1353 -110.9539 -129.7446 4.4950 -1.3176 0.9635 9.4760 4.6574 -14.1334 4.4950 -1.3176 0.9635 -78.6384 14.9935 -9.8791 2.8848 9.3211 -11.8319 6.4028 0.8601 2.5423 10.3411 -4973.5104 -1872.8562 -716.6160 186.3978 -121.5806 -9.4405 2.7985 5.9769 0.2109 -1207.1266 -984.5896 -440.6043 32.5994 -1.6367 1.2258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7549188 RMSD=2.572e-09 Dipole=-0.0317565,-0.3217845,-0.2600918 Quadrupole=6.9072638,2.3534685,-9.2607322,3.6160013,0.3712859,-3.9926776 PG=C01 [X(C13H21O3P1S1)] 0 0.390999804 1.7335325039 -1.010660179 0 0.9997722867 0.1135207894 0.1883971443 0 2.4695224572 -0.2096141274 -0.3644390475 0 0.1605136725 -1.1335288154 -0.3500432877 0 0.9002763974 0.3657165046 1.6574067542 0 3.6450667267 0.5893567105 0.0544995053 0 -0.2073057745 -2.2840113776 0.5098323999 0 -1.1065350646 2.3059179986 -0.0470371333 0 4.3772970895 -0.1863130422 1.1334157202 0 4.4640151836 0.8291606955 -1.1976201483 0 -1.3291036485 -2.985532334 -0.2275311471 0 1.0100087212 -3.160631291 0.7470787529 0 -2.2399805555 1.3194922872 -0.0059292487 0 -3.0232024522 1.0777437181 -1.1411989206 0 -2.5283288613 0.6294659446 1.1758473891 0 -4.0750088974 0.1667655054 -1.0940778221 0 -3.5824137533 -0.2829364479 1.2245942307 0 -4.3580762473 -0.5168555858 0.0905891855 0 3.280815328 1.539998466 0.4544434713 0 -0.5728206474 -1.8693931209 1.4519759919 0 -1.3891495573 3.2181970217 -0.5759656125 0 -0.768714981 2.5762043452 0.9522526516 0 4.6971138338 -1.1598837432 0.7512015811 0 5.2634076224 0.3713416158 1.4500066833 0 3.7369111731 -0.3405170737 2.0042362466 0 4.7885119358 -0.1220018471 -1.6292015324 0 5.351027048 1.419174279 -0.9510295878 0 3.8820744384 1.3740079558 -1.9446128418 0 -0.9722717658 -3.3806011461 -1.1830425166 0 -1.6983238138 -3.8188947018 0.3766529384 0 -2.1561680545 -2.2985346347 -0.4139299415 0 0.7183556358 -4.0312091332 1.3416178584 0 1.7910596699 -2.6255654087 1.2921551807 0 1.420857159 -3.5096880188 -0.204224442 0 -2.8049998474 1.6038416365 -2.0650880945 0 -1.9223172363 0.8042964976 2.0576839476 0 -4.674887914 -0.0106261011 -1.9801926705 0 -3.7926873229 -0.812757119 2.1473803981 0 -5.175500809 -1.2287944603 0.1262004999