Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cadusafos CONF803 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 73 73 492 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C10H23O2PS2)] C1[X(C10H23O2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 247.20956099999984 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7377,-.3488,-.0922;-1.3855,-1.0639,-.8324;-.2024,.2999,.1882;-.2569,1.5875,-.763;-.5859,.5286,1.6075;2.6421,.8608,.9909;-1.83,-2.2538,.514;3.7939,1.47,.2037;-3.0624,-3.0248,.0507;3.0856,.1543,2.257;-.6656,-3.1676,.8389;3.3593,2.3255,-.974;-4.322,-2.1856,-.0869;-1.378,2.499,-.7245;-.856,3.9106,-.6509;1.9375,1.6543,1.249;-2.0924,-1.6528,1.3861;4.4763,.6813,-.1271;4.363,2.0853,.9075;-2.8451,-3.5475,-.8856;-3.2327,-3.8059,.7974;3.6032,.8592,2.9112;3.7704,-.6674,2.042;2.2338,-.2468,2.8057;-.3492,-3.7379,-.0351;-.9626,-3.8757,1.6155;.196,-2.6155,1.2132;4.2225,2.7944,-1.4475;2.6843,3.1226,-.6561;2.8456,1.7389,-1.736;-4.2368,-1.4332,-.8718;-4.5519,-1.666,.8452;-5.1779,-2.8154,-.3318;-2.0239,2.2834,.1288;-1.9603,2.3409,-1.633;-.2202,4.148,-1.5044;-1.6945,4.6076,-.6577;-.288,4.078,.2647; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489057/Gau-1830470.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489057/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cadusafos CONF803 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 32 32 31 16 16 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 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 13 14 14 14 15 15 15 3 6 3 7 4 5 14 8 10 16 9 11 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 34 35 36 37 38 2.0648 1.8585 2.074 1.851 1.6018 1.4879 1.4454 1.5223 1.5162 1.0921 1.5257 1.5154 1.0912 1.5191 1.0941 1.0945 1.5198 1.0942 1.0939 1.0922 1.0911 1.0897 1.0906 1.0921 1.0897 1.0905 1.0918 1.0903 1.0906 1.0916 1.0905 1.5068 1.0917 1.0907 1.0904 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 1 1 1 8 8 10 2 2 2 9 9 11 6 6 6 12 12 18 7 7 7 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 4 4 4 15 15 34 14 14 14 36 36 37 1 2 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 2 4 5 4 5 5 14 8 10 16 10 16 16 9 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 99.9976 101.6389 105.2237 101.7619 114.8354 102.528 115.055 115.7324 121.1614 109.1046 109.0074 107.2568 113.3904 108.6378 109.2632 107.3373 111.0426 106.5632 112.4007 109.0719 110.2098 114.1926 109.8604 106.6094 110.4874 109.3121 105.9849 114.7015 109.9244 106.2214 110.545 109.0915 105.8972 109.7626 111.7139 111.3084 107.8546 107.8431 108.2155 111.4975 109.5395 112.0706 108.0425 108.1082 107.4171 110.6324 111.2382 111.9385 107.5678 107.5083 107.7622 112.4183 111.1044 110.6015 107.6187 107.3417 107.5403 108.8655 110.8076 107.4861 110.6029 111.1903 107.8483 111.5786 109.3959 111.425 107.716 108.6716 107.9158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 10 10 10 16 16 16 1 1 1 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 9 9 9 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 34 34 34 35 35 35 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 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 4 5 8 10 16 1 4 5 9 11 17 14 14 14 15 34 35 12 18 19 12 18 19 12 18 19 22 23 24 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 -175.0903 78.2736 -47.5322 -130.0344 105.6551 -12.5343 94.2173 -159.7085 -33.2077 160.6951 -76.0856 43.9532 -170.0141 81.2606 -44.8021 132.3001 10.4524 -107.1598 65.4166 -59.3507 -173.7627 -172.8914 62.3413 -52.0706 -51.208 -175.9753 69.6128 -178.9823 61.4302 -59.6666 59.2714 -60.3162 178.587 -62.0616 178.3508 57.254 -66.4614 58.8217 172.9567 171.1589 -63.558 50.577 48.6207 173.9038 -71.9612 -58.9419 -178.4798 62.4011 61.318 -58.2199 -177.339 -176.7883 63.6737 -55.4453 175.5621 56.0668 -64.556 -60.0045 -179.4998 59.8774 56.2551 -63.2402 176.137 65.1791 -55.4975 -174.8511 -59.7787 179.5446 60.1911 -175.8354 63.4879 -55.8656 58.8846 177.9735 -62.7849 -179.1434 -60.0545 59.1871 -59.3465 59.7424 178.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 507 A 492 A 766 507 1561.9491060723 38 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= 492 RedAO= T EigKep= 1.32D-05 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 Berny optimization. local minimum Step number 142 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00115 0.00264 0.00376 0.00392 0.00444 0.00469 0.00532 0.00571 0.00594 0.00730 0.00849 0.01298 0.03483 0.03830 0.04140 0.04412 0.04564 0.04817 0.04949 0.05054 0.05263 0.05509 0.05535 0.05554 0.05594 0.05607 0.05642 0.05674 0.05720 0.05832 0.05864 0.06005 0.07759 0.07782 0.08860 0.08981 0.10382 0.11441 0.12426 0.12696 0.12841 0.13255 0.13868 0.14663 0.15490 0.15780 0.15809 0.15926 0.15977 0.15998 0.16002 0.16009 0.16030 0.16073 0.16150 0.16259 0.16295 0.16425 0.17265 0.17884 0.19063 0.19739 0.20400 0.20734 0.21030 0.21346 0.21981 0.23833 0.24296 0.25506 0.25732 0.26505 0.28170 0.30132 0.30671 0.30757 0.31202 0.31995 0.33326 0.33811 0.34217 0.34282 0.34333 0.34381 0.34432 0.34490 0.34580 0.34590 0.34630 0.34687 0.34703 0.34721 0.34754 0.34761 0.34768 0.34789 0.34809 0.34829 0.34915 0.35054 0.35672 0.36272 0.37805 0.43525 0.45525 0.55897 0.57707 -4.49560634e-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 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 3.96480 3.57545 3.98741 3.56354 3.05006 2.83255 2.77411 2.89429 2.88188 2.06374 2.89875 2.87981 2.06223 2.88753 2.07163 2.07285 2.88980 2.07192 2.07151 2.06962 2.06794 2.06338 2.06670 2.06997 2.06302 2.06714 2.06829 2.06490 2.06556 2.06890 2.06703 2.85374 2.06350 2.06628 2.06525 2.06744 2.06519 1.75116 1.76302 1.84917 1.78941 2.01352 1.80850 1.98946 1.99050 2.10014 1.91472 1.89645 1.84908 1.97723 1.91021 1.91173 1.88134 1.94118 1.83490 1.96382 1.91245 1.92524 2.00016 1.90986 1.85768 1.92838 1.90744 1.85340 2.01014 1.91369 1.84751 1.92919 1.90401 1.85093 1.90764 1.94363 1.94335 1.88402 1.88957 1.89390 1.94126 1.90347 1.95390 1.89004 1.89259 1.88058 1.92969 1.93578 1.94790 1.88374 1.88476 1.87961 1.95530 1.93527 1.92753 1.88124 1.87885 1.88298 1.87189 1.88456 1.90075 1.95561 1.94687 1.90227 1.93411 1.90743 1.93477 1.89402 1.90015 1.89244 -3.10486 1.28774 -0.88627 -2.13193 1.98104 -0.07170 1.72293 -2.68337 -0.51005 2.78537 -1.33733 0.74635 -2.93123 1.43056 -0.74208 -2.96129 1.21124 -0.85199 1.19073 -0.98617 -2.98198 -2.96998 1.13631 -0.85951 -0.83111 -3.00801 1.27936 -3.11916 1.08398 -1.03239 1.03134 -1.04871 3.11811 -1.10669 3.09645 0.98008 -1.16174 1.02694 3.01643 2.97475 -1.11975 0.86974 0.82614 3.01483 -1.27887 -1.07372 3.12610 1.04666 1.03908 -1.04428 -3.12373 -3.10267 1.09715 -0.98229 3.11478 1.02575 -1.07014 -1.00131 -3.09034 1.09696 1.03194 -1.05708 3.13022 1.14470 -0.95791 -3.04425 -1.03594 -3.13855 1.05830 -3.06464 1.11594 -0.97040 1.06954 -3.12724 -1.04239 3.13468 -1.06210 1.02275 -1.01034 1.07607 -3.12226 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00017 0.00021 0.00018 0.00047 0.00051 0.00052 -0.00020 -0.00020 -0.00020 -0.00003 -0.00004 -0.00002 0.00001 0.00004 0.00002 -0.00032 -0.00032 -0.00033 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00023 -0.00025 -0.00025 -0.00023 -0.00025 -0.00026 -0.00024 -0.00025 -0.00026 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00000 3.96480 3.57546 3.98743 3.56355 3.05005 2.83255 2.77407 2.89429 2.88188 2.06373 2.89876 2.87980 2.06223 2.88753 2.07162 2.07285 2.88980 2.07191 2.07150 2.06961 2.06793 2.06337 2.06669 2.06997 2.06301 2.06713 2.06828 2.06490 2.06555 2.06889 2.06702 2.85375 2.06349 2.06628 2.06524 2.06742 2.06518 1.75122 1.76302 1.84915 1.78943 2.01352 1.80846 1.98948 1.99051 2.10016 1.91477 1.89640 1.84908 1.97719 1.91024 1.91174 1.88135 1.94117 1.83491 1.96381 1.91244 1.92525 2.00020 1.90985 1.85767 1.92836 1.90743 1.85340 2.01015 1.91367 1.84751 1.92919 1.90400 1.85094 1.90764 1.94360 1.94337 1.88402 1.88958 1.89392 1.94125 1.90348 1.95391 1.89004 1.89259 1.88058 1.92968 1.93580 1.94789 1.88375 1.88475 1.87961 1.95531 1.93527 1.92753 1.88124 1.87885 1.88298 1.87189 1.88459 1.90075 1.95560 1.94686 1.90226 1.93412 1.90744 1.93474 1.89404 1.90013 1.89245 -3.10469 1.28795 -0.88609 -2.13146 1.98155 -0.07118 1.72273 -2.68357 -0.51025 2.78534 -1.33737 0.74632 -2.93122 1.43060 -0.74206 -2.96161 1.21092 -0.85232 1.19071 -0.98618 -2.98199 -2.97005 1.13624 -0.85957 -0.83117 -3.00807 1.27931 -3.11920 1.08396 -1.03242 1.03130 -1.04873 3.11808 -1.10675 3.09640 0.98003 -1.16180 1.02689 3.01638 2.97470 -1.11980 0.86970 0.82610 3.01478 -1.27891 -1.07368 3.12615 1.04670 1.03912 -1.04424 -3.12369 -3.10265 1.09718 -0.98227 3.11455 1.02550 -1.07039 -1.00154 -3.09059 1.09670 1.03171 -1.05734 3.12996 1.14470 -0.95791 -3.04425 -1.03593 -3.13854 1.05830 -3.06464 1.11593 -0.97040 1.06951 -3.12724 -1.04239 3.13467 -1.06208 1.02277 -1.01037 1.07607 -3.12226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001568 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.045935e-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 1 1 2 2 3 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 13 14 14 14 15 15 15 3 6 3 7 4 5 14 8 10 16 9 11 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 34 35 36 37 38 2.0981 1.892 2.11 1.8857 1.614 1.4989 1.468 1.5316 1.525 1.0921 1.534 1.5239 1.0913 1.528 1.0963 1.0969 1.5292 1.0964 1.0962 1.0952 1.0943 1.0919 1.0937 1.0954 1.0917 1.0939 1.0945 1.0927 1.093 1.0948 1.0938 1.5101 1.092 1.0934 1.0929 1.094 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 1 1 1 8 8 10 2 2 2 9 9 11 6 6 6 12 12 18 7 7 7 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 4 4 4 15 15 34 14 14 14 36 36 37 1 2 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 2 4 5 4 5 5 14 8 10 16 10 16 16 9 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 100.3338 101.0135 105.9498 102.5258 115.3663 103.6194 113.9874 114.0471 120.329 109.7053 108.6589 105.9443 113.2868 109.4473 109.5339 107.7928 111.2214 105.132 112.5187 109.5755 110.308 114.601 109.4267 106.4372 110.4881 109.2882 106.1918 115.1727 109.6461 105.8544 110.5343 109.0918 106.0502 109.2998 111.3618 111.3459 107.9463 108.2645 108.5128 111.2261 109.061 111.9502 108.2911 108.4373 107.7492 110.5633 110.9123 111.6064 107.9304 107.9888 107.6939 112.0306 110.8829 110.4394 107.7871 107.6501 107.887 107.2513 107.9776 108.9051 112.0484 111.5473 108.992 110.8166 109.2876 110.854 108.5195 108.8703 108.4287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 10 10 10 16 16 16 1 1 1 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 9 9 9 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 34 34 34 35 35 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 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 4 5 8 10 16 1 4 5 9 11 17 14 14 14 15 34 35 12 18 19 12 18 19 12 18 19 22 23 24 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 -177.8953 73.7822 -50.7796 -122.1505 113.5053 -4.1084 98.7167 -153.7456 -29.2239 159.5899 -76.6235 42.7625 -167.9469 81.9649 -42.5181 -169.6693 69.3992 -48.8156 68.2238 -56.5035 -170.8551 -170.1671 65.1055 -49.2461 -47.6189 -172.3463 73.3021 -178.7146 62.1073 -59.1515 59.0915 -60.0866 178.6546 -63.4086 177.4133 56.1545 -66.5627 58.8396 172.8287 170.4408 -64.157 49.8322 47.3346 172.7368 -73.2741 -61.5194 179.1126 59.9694 59.5349 -59.8331 -178.9763 -177.7697 62.8623 -56.2809 178.4637 58.7712 -61.3142 -57.3709 -177.0634 62.8512 59.126 -60.5665 179.3481 65.5863 -54.8842 -174.4226 -59.355 -179.8254 60.6362 -175.5909 63.9386 -55.5998 61.28 -179.1778 -59.7244 179.6037 -60.854 58.5994 -57.8881 61.6542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0406829977 PCM SMD-Coulomb. 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0.5941525 0.2722210 0.2095105 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= 500 499 499 499 500 MxSgAt= 38 MxSgA2= 38. 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= 492 RedAO= T EigKep= 1.43D-05 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 500 499 499 499 500 MxSgAt= 38 MxSgA2= 38. 1 7.75247718e-02 2.50509086e-01 -9.32903003e-02 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 16 16 15 8 8 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 1 1 0.005607843 -0.008328680 -0.004852156 -0.005093410 0.000752523 -0.009777405 0.003383194 -0.003065915 -0.004395354 0.004536117 0.002538001 -0.001208286 -0.004647606 0.003764238 0.009999155 0.001174674 0.003400142 0.003278871 -0.001306082 -0.002816379 0.004230516 0.003425113 0.001055499 0.000512283 -0.001314101 -0.003099684 0.000329664 0.000584835 -0.001059563 0.004544996 0.003690375 -0.002485333 0.002613283 0.000422503 0.002854764 -0.003399192 -0.004058402 0.001195587 -0.000799704 -0.009544990 0.007224863 -0.000838569 0.001166043 0.003208745 0.000214458 -0.001183342 -0.000315073 -0.000698415 0.000233194 0.001096686 0.000056164 0.000764701 -0.001514925 -0.000543079 0.000817367 0.000848023 0.001168458 0.000678329 -0.000608065 -0.001447224 -0.000170784 -0.001056597 0.001065379 0.001208544 0.001638725 0.001047778 0.001376799 -0.001436666 -0.001006981 -0.001401639 -0.000658604 0.000693020 0.000228261 -0.001027856 -0.001913869 -0.001027434 -0.001271102 0.001628354 0.000890041 0.000715843 0.000415786 0.002086111 0.001001826 -0.001014696 -0.001532241 0.001118381 0.000816316 -0.001147316 -0.000849244 -0.000735705 0.000453176 0.001058925 -0.001210063 -0.000059053 0.001094064 0.001984784 -0.001783211 -0.001534749 -0.000578676 0.000979183 -0.001745100 0.001510001 0.000272083 -0.001236281 -0.001722590 0.001485920 -0.000925231 -0.001611222 -0.002446662 0.001402006 -0.000037354 0.001251867 -0.000933793 0.001681271 0.009999155 0.002755105 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1683.48181519311 -1683.48181636976 -0.000001176652 -1683.48181637693 -0.000000007169 -1683.48181638133 -0.000000004399 -1683.48181638171 -0.000000000382 -1683.48181638176 -0.000000000042 -1683.48181638180 -0.000000000046 -1683.48181638 7 1.679233246411e+03 -7.062819707347e+03 2.157110544797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415053491 LenY= 1414795935 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) PT430562.400S 2024-09-19T08:24:33.000 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 S S P O O 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 H H 0.223762 0.052371 -0.562757 -0.038860 -0.266617 0.351912 0.179166 -0.312131 -0.209452 -0.710563 -0.794502 -0.580269 -0.593666 -0.230687 -0.445011 0.225096 0.239905 0.166760 0.159209 0.171522 0.162649 0.157329 0.170348 0.174870 0.175824 0.154499 0.195656 0.151450 0.146671 0.159658 0.148255 0.149109 0.152169 0.196190 0.192966 0.162035 0.164542 0.160594 -0.00000 -88.85501 -88.85455 -77.17907 -19.15825 -19.10057 -10.22996 -10.21331 -10.21259 -10.17109 -10.16883 -10.16099 -10.16070 -10.15950 -10.15410 -10.15130 -7.94204 -7.94164 -6.66256 -5.90551 -5.90518 -5.90198 -5.90164 -5.89631 -5.89574 -4.82465 -4.82383 -4.82308 -1.06513 -0.98473 -0.82783 -0.82371 -0.77576 -0.74765 -0.73928 -0.72174 -0.70621 -0.64114 -0.63194 -0.62847 -0.58538 -0.56602 -0.55488 -0.49945 -0.49294 -0.47335 -0.45663 -0.44354 -0.43715 -0.43584 -0.43255 -0.43011 -0.41851 -0.41296 -0.40560 -0.39158 -0.38737 -0.37616 -0.37521 -0.37148 -0.35822 -0.35163 -0.34925 -0.34772 -0.34501 -0.33821 -0.33321 -0.32513 -0.32371 -0.31393 -0.30545 -0.29486 -0.25816 -0.25621 -0.02574 -0.00176 0.00024 0.00956 0.01586 0.01718 0.02469 0.02814 0.03004 0.03621 0.03789 0.04247 0.04776 0.05193 0.05325 0.05791 0.06671 0.06678 0.07214 0.07343 0.07838 0.07876 0.08183 0.08419 0.08546 0.08866 0.09405 0.09767 0.09957 0.10465 0.11027 0.11341 0.11545 0.11847 0.12262 0.12409 0.12484 0.13112 0.13489 0.13914 0.14521 0.14820 0.15501 0.16048 0.16092 0.16323 0.16787 0.16821 0.17266 0.17950 0.18198 0.18546 0.18692 0.19068 0.19365 0.19482 0.19873 0.20281 0.20540 0.20897 0.21251 0.21477 0.21969 0.22320 0.22593 0.22790 0.23256 0.23528 0.23629 0.23969 0.24279 0.24547 0.25025 0.25606 0.26367 0.26744 0.27016 0.27094 0.27472 0.27818 0.28761 0.29456 0.29983 0.30669 0.30783 0.31071 0.31448 0.31910 0.32487 0.33070 0.33807 0.34911 0.35117 0.35323 0.36093 0.36388 0.37258 0.37940 0.38506 0.39222 0.39987 0.40908 0.41390 0.42269 0.42678 0.42872 0.43094 0.43520 0.44141 0.44824 0.45701 0.47051 0.47698 0.48466 0.49211 0.49946 0.51918 0.52358 0.52869 0.54136 0.54635 0.55728 0.56213 0.56539 0.57191 0.58018 0.58364 0.59153 0.59714 0.60694 0.61735 0.62084 0.63646 0.64430 0.64511 0.65203 0.66251 0.66255 0.66963 0.67396 0.68267 0.68540 0.68772 0.69519 0.69698 0.70019 0.70410 0.70859 0.71167 0.72740 0.73187 0.73974 0.74295 0.74618 0.75497 0.75914 0.76520 0.76552 0.77336 0.78161 0.79149 0.79350 0.80085 0.81922 0.83202 0.83593 0.85048 0.86611 0.87349 0.88145 0.89886 0.90177 0.92215 0.93402 0.94243 0.95569 0.96865 0.97574 0.98570 1.00524 1.02441 1.02956 1.04860 1.05567 1.06154 1.07166 1.07924 1.10222 1.10785 1.11356 1.13165 1.13876 1.14421 1.15825 1.17642 1.21175 1.22665 1.23310 1.24992 1.26113 1.26718 1.28165 1.31722 1.31938 1.36227 1.37248 1.39026 1.39839 1.40790 1.41653 1.46472 1.47092 1.47542 1.48692 1.49120 1.50098 1.51277 1.52670 1.54177 1.54231 1.54424 1.55867 1.56818 1.56918 1.57627 1.57881 1.58537 1.58647 1.58938 1.59533 1.60366 1.61000 1.61481 1.61805 1.62545 1.62646 1.63639 1.64010 1.64431 1.65182 1.66340 1.67279 1.69587 1.70391 1.70958 1.71801 1.72881 1.73598 1.75113 1.76117 1.76205 1.77095 1.78060 1.78754 1.79529 1.80020 1.80880 1.81736 1.83650 1.84589 1.85449 1.86433 1.87449 1.89245 1.90876 1.93581 1.94253 1.95947 1.97206 1.98670 2.01909 2.02958 2.03872 2.04485 2.05929 2.07208 2.09421 2.09609 2.10851 2.11399 2.12471 2.15626 2.16090 2.17434 2.18675 2.19431 2.20969 2.21960 2.24592 2.26455 2.27859 2.29710 2.31396 2.33947 2.36105 2.36694 2.38747 2.38952 2.41124 2.41761 2.46275 2.48142 2.48318 2.48831 2.49463 2.49612 2.50656 2.52714 2.52995 2.55125 2.55758 2.56081 2.56955 2.57500 2.58045 2.58885 2.59375 2.60509 2.61619 2.62354 2.63320 2.64147 2.64777 2.65228 2.65623 2.67129 2.67503 2.68390 2.68593 2.69534 2.69975 2.71851 2.72065 2.74955 2.75289 2.76153 2.80096 2.81192 2.81585 2.83175 2.85341 2.86428 2.87269 2.89005 2.90428 2.92101 2.93045 2.94016 2.94389 2.95326 2.97126 2.99621 3.02814 3.03357 3.08864 3.09766 3.15355 3.17493 3.26048 3.26853 3.27375 3.33965 3.43951 3.45540 3.56332 3.78407 3.78622 3.80797 3.81117 3.81293 3.81737 3.81923 3.82079 3.82266 3.82614 3.83593 3.83860 3.84072 3.98116 4.00722 4.01132 4.18174 4.18587 4.23270 4.32472 4.32779 5.05112 5.09608 5.13179 5.14703 5.23596 5.47590 7.22318 7.96197 7.98342 13.99391 14.01518 14.04971 17.38020 17.39509 17.44804 17.48767 17.51347 17.54846 23.78412 23.78940 23.85752 23.87903 23.88760 23.95918 23.96617 23.97262 23.98689 23.99434 49.90365 49.93154 163.35077 189.15792 189.17878 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 S S P O O 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 H H 0.201654 0.071534 -0.601326 -0.047165 -0.299491 0.420314 0.263401 -0.384094 -0.228685 -0.700560 -0.813930 -0.546947 -0.576572 -0.163245 -0.551862 0.218021 0.234454 0.169256 0.158705 0.171707 0.164790 0.160438 0.173049 0.174385 0.174055 0.157268 0.194605 0.152495 0.147103 0.160466 0.148471 0.148409 0.153475 0.200802 0.200688 0.164862 0.167739 0.161729 -0.00000 1.01945897e-01 3.42568728e-01 -2.18114421e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2591 0.8707 -0.0554 0.9102 -96.8393 -106.8249 -126.8183 1.1496 2.5230 2.5220 13.3215 3.3359 -16.6574 1.1496 2.5230 2.5220 -4.3060 38.7847 -5.3013 2.9129 -26.9012 11.2599 4.6350 5.8110 14.0139 0.9139 -4681.7200 -2036.3254 -584.9008 19.1109 14.9680 15.2413 30.6132 9.0250 6.3893 -1172.5257 -914.2841 -440.9872 -8.9227 3.3853 1.5434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1683.4818164 8.236E-9 4.308E-6 5.6013591,5.6595018,-11.2608609,4.3678471,4.4339151,-1.6523894 C01 [X(C10H23O2P1S2)] -0.0759289 0.3189029 -0.1440757 -0.000003167 -0.000003105 0.000001149 0.000000143 -0.000000428 -0.000009887 -0.000000402 0.000017405 0.000001134 -0.000002118 -0.000010936 0.000005267 -0.000000141 -0.000001967 0.000003609 0.000003110 0.000003474 0.000002390 0.000004062 -0.000005275 0.000003517 -0.000001021 -0.000002473 0.000001921 0.000000545 0.000000780 -0.000003205 -0.000001628 -0.000007101 -0.000000391 -0.000001146 0.000003922 -0.000004176 0.000002075 0.000008941 0.000004923 -0.000003189 0.000000186 0.000000883 0.000013266 -0.000006706 0.000006585 -0.000013170 0.000007301 -0.000002805 0.000004679 -0.000003658 -0.000001898 -0.000001249 -0.000002766 -0.000004591 -0.000004314 0.000000387 0.000001135 -0.000000347 -0.000001341 -0.000003507 -0.000000942 0.000004537 0.000002054 -0.000002760 0.000001779 -0.000003462 -0.000000912 -0.000004621 -0.000001579 -0.000003947 0.000003910 -0.000001468 0.000004340 0.000000547 -0.000002318 -0.000003094 0.000003998 0.000000967 0.000000815 0.000001387 -0.000004758 -0.000002835 -0.000003879 -0.000003292 -0.000003695 -0.000000926 0.000003855 0.000002608 -0.000005303 -0.000003073 0.000004661 0.000002131 0.000002308 -0.000001462 -0.000002845 0.000003395 0.000000816 -0.000002796 -0.000005312 0.000002560 0.000004306 -0.000000276 -0.000002618 -0.000002136 -0.000002588 0.000000935 0.000003366 0.000001305 0.000002138 0.000004719 0.000006741 0.000008401 -0.000003019 0.000002443 -0.000000996 -0.000001799 0.000003005 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8805,-.3922,-.0253;-1.3156,-1.0084,-.8574;-.0889,.247,.3136;-.1374,1.6598,-.4653;-.4987,.3288,1.7531;2.8196,.7737,1.1317;-1.8912,-2.2562,.434;3.8462,1.5799,.3306;-3.1657,-2.9253,-.096;3.4426,-.05,2.2538;-.7936,-3.2634,.7554;3.2418,2.5921,-.6415;-4.3797,-2.0041,-.2221;-1.2647,2.5785,-.265;-1.1469,3.6658,-1.3062;2.0705,1.4506,1.5482;-2.1305,-1.662,1.3175;4.5167,.8928,-.1987;4.4669,2.1084,1.0645;-2.9538,-3.4155,-1.0536;-3.398,-3.7298,.6114;3.9701,.6179,2.9431;4.1665,-.772,1.8637;2.6815,-.5926,2.8183;-.5143,-3.8408,-.1304;-1.159,-3.9594,1.5183;.1023,-2.7791,1.1486;4.0303,3.1479,-1.157;2.6116,3.3138,-.1123;2.6234,2.1034,-1.3983;-4.2282,-1.2269,-.9755;-4.5946,-1.5091,.7305;-5.2657,-2.5771,-.5103;-1.2002,2.9747,.7505;-2.1993,2.0208,-.3707;-1.207,3.2468,-2.3138;-1.9657,4.3798,-1.1774;-.2007,4.2028,-1.2026; Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cadusafos CONF803 octanol EM64L-G16RevC.01 108 C1[X(C10H23O2PS2)] 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8805,-.3922,-.0253;-1.3156,-1.0084,-.8574;-.0889,.247,.3136;-.1374,1.6598,-.4653;-.4987,.3288,1.7531;2.8196,.7737,1.1317;-1.8912,-2.2562,.434;3.8462,1.5799,.3306;-3.1657,-2.9253,-.096;3.4426,-.05,2.2538;-.7936,-3.2634,.7554;3.2418,2.5921,-.6415;-4.3797,-2.0041,-.2221;-1.2647,2.5785,-.265;-1.1469,3.6658,-1.3062;2.0705,1.4506,1.5482;-2.1305,-1.662,1.3175;4.5167,.8928,-.1987;4.4669,2.1084,1.0645;-2.9538,-3.4155,-1.0536;-3.398,-3.7298,.6114;3.9701,.6179,2.9431;4.1665,-.772,1.8637;2.6815,-.5926,2.8183;-.5143,-3.8408,-.1304;-1.159,-3.9594,1.5183;.1023,-2.7791,1.1486;4.0303,3.1479,-1.157;2.6116,3.3138,-.1123;2.6234,2.1034,-1.3983;-4.2282,-1.2269,-.9755;-4.5946,-1.5091,.7305;-5.2657,-2.5771,-.5103;-1.2002,2.9747,.7505;-2.1993,2.0208,-.3707;-1.207,3.2468,-2.3138;-1.9657,4.3798,-1.1774;-.2007,4.2028,-1.2026; Optimization Cadusafos CONF803 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 32 32 31 16 16 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 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 13 14 14 14 15 15 15 3 6 3 7 4 5 14 8 10 16 9 11 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 34 35 36 37 38 2.0981 1.892 2.11 1.8857 1.614 1.4989 1.468 1.5316 1.525 1.0921 1.534 1.5239 1.0913 1.528 1.0963 1.0969 1.5292 1.0964 1.0962 1.0952 1.0943 1.0919 1.0937 1.0954 1.0917 1.0939 1.0945 1.0927 1.093 1.0948 1.0938 1.5101 1.092 1.0934 1.0929 1.094 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 4 3 1 1 1 8 8 10 2 2 2 9 9 11 6 6 6 12 12 18 7 7 7 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 4 4 4 15 15 34 14 14 14 36 36 37 1 2 3 3 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 2 4 5 4 5 5 14 8 10 16 10 16 16 9 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 100.3338 101.0135 105.9498 102.5258 115.3663 103.6194 113.9874 114.0471 120.329 109.7053 108.6589 105.9443 113.2868 109.4473 109.5339 107.7928 111.2214 105.132 112.5187 109.5755 110.308 114.601 109.4267 106.4372 110.4881 109.2882 106.1918 115.1727 109.6461 105.8544 110.5343 109.0918 106.0502 109.2998 111.3618 111.3459 107.9463 108.2645 108.5128 111.2261 109.061 111.9502 108.2911 108.4373 107.7492 110.5633 110.9123 111.6064 107.9304 107.9888 107.6939 112.0306 110.8829 110.4394 107.7871 107.6501 107.887 107.2513 107.9776 108.9051 112.0484 111.5473 108.992 110.8166 109.2876 110.854 108.5195 108.8703 108.4287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 10 10 10 16 16 16 1 1 1 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 9 9 9 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 34 34 34 35 35 35 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 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 4 5 8 10 16 1 4 5 9 11 17 14 14 14 15 34 35 12 18 19 12 18 19 12 18 19 22 23 24 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 -177.8953 73.7822 -50.7796 -122.1505 113.5053 -4.1084 98.7167 -153.7456 -29.2239 159.5899 -76.6235 42.7625 -167.9469 81.9649 -42.5181 -169.6693 69.3992 -48.8156 68.2238 -56.5035 -170.8551 -170.1671 65.1055 -49.2461 -47.6189 -172.3463 73.3021 -178.7146 62.1073 -59.1515 59.0915 -60.0866 178.6546 -63.4086 177.4133 56.1545 -66.5627 58.8396 172.8287 170.4408 -64.157 49.8322 47.3346 172.7368 -73.2741 -61.5194 179.1126 59.9694 59.5349 -59.8331 -178.9763 -177.7697 62.8623 -56.2809 178.4637 58.7712 -61.3142 -57.3709 -177.0634 62.8512 59.126 -60.5665 179.3481 65.5863 -54.8842 -174.4226 -59.355 -179.8254 60.6362 -175.5909 63.9386 -55.5998 61.28 -179.1778 -59.7244 179.6037 -60.854 58.5994 -57.8881 61.6542 -178.8925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00125 0.00179 0.00265 0.00288 0.00296 0.00335 0.00371 0.00432 0.00483 0.00520 0.00768 0.01034 0.03410 0.03437 0.03643 0.03696 0.03844 0.03854 0.04329 0.04413 0.04436 0.04449 0.04487 0.04517 0.04523 0.04524 0.04547 0.04575 0.04576 0.04628 0.04689 0.06251 0.06635 0.06686 0.07338 0.07422 0.09322 0.09643 0.10231 0.10714 0.10817 0.11026 0.12108 0.12120 0.12165 0.12277 0.12284 0.12393 0.12451 0.13178 0.13349 0.13658 0.13706 0.13826 0.14175 0.14315 0.14403 0.14544 0.14834 0.15078 0.15722 0.15913 0.15930 0.16508 0.17154 0.17640 0.18928 0.19002 0.19483 0.21718 0.22459 0.23645 0.24817 0.26550 0.27712 0.28540 0.28720 0.29825 0.29993 0.31392 0.31533 0.31878 0.32215 0.32293 0.32988 0.32999 0.33037 0.33043 0.33085 0.33174 0.33183 0.33387 0.33459 0.33486 0.33495 0.33538 0.33562 0.33821 0.33884 0.34056 0.34143 0.34265 0.34283 0.34312 0.34340 0.35248 0.54977 Angle between quadratic step and forces= 79.37 degrees. 1 2 0.00085684 0.00000028 0.00000014 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 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 3.96480 3.57545 3.98741 3.56354 3.05006 2.83255 2.77411 2.89429 2.88188 2.06374 2.89875 2.87981 2.06223 2.88753 2.07163 2.07285 2.88980 2.07192 2.07151 2.06962 2.06794 2.06338 2.06670 2.06997 2.06302 2.06714 2.06829 2.06490 2.06556 2.06890 2.06703 2.85374 2.06350 2.06628 2.06525 2.06744 2.06519 1.75116 1.76302 1.84917 1.78941 2.01352 1.80850 1.98946 1.99050 2.10014 1.91472 1.89645 1.84908 1.97723 1.91021 1.91173 1.88134 1.94118 1.83490 1.96382 1.91245 1.92524 2.00016 1.90986 1.85768 1.92838 1.90744 1.85340 2.01014 1.91369 1.84751 1.92919 1.90401 1.85093 1.90764 1.94363 1.94335 1.88402 1.88957 1.89390 1.94126 1.90347 1.95390 1.89004 1.89259 1.88058 1.92969 1.93578 1.94790 1.88374 1.88476 1.87961 1.95530 1.93527 1.92753 1.88124 1.87885 1.88298 1.87189 1.88456 1.90075 1.95561 1.94687 1.90227 1.93411 1.90743 1.93477 1.89402 1.90015 1.89244 -3.10486 1.28774 -0.88627 -2.13193 1.98104 -0.07170 1.72293 -2.68337 -0.51005 2.78537 -1.33733 0.74635 -2.93123 1.43056 -0.74208 -2.96129 1.21124 -0.85199 1.19073 -0.98617 -2.98198 -2.96998 1.13631 -0.85951 -0.83111 -3.00801 1.27936 -3.11916 1.08398 -1.03239 1.03134 -1.04871 3.11811 -1.10669 3.09645 0.98008 -1.16174 1.02694 3.01643 2.97475 -1.11975 0.86974 0.82614 3.01483 -1.27887 -1.07372 3.12610 1.04666 1.03908 -1.04428 -3.12373 -3.10267 1.09715 -0.98229 3.11478 1.02575 -1.07014 -1.00131 -3.09034 1.09696 1.03194 -1.05708 3.13022 1.14470 -0.95791 -3.04425 -1.03594 -3.13855 1.05830 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-3.12221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003011 0.000857 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.130947e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 507 A 492 A 492 766 507 73 73 1543.0372698705 38 38 38 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 -0.0402701626 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.359657 0.000000 2.098081 2.110045 0.000000 2.911333 2.942994 1.614020 0.000000 3.056674 3.044772 1.498922 2.612180 0.000000 1.892045 4.922651 3.066913 3.475530 3.405148 0.000000 4.232118 1.885743 3.086847 4.383998 3.218930 5.644290 0.000000 2.807101 5.895369 4.154776 4.063122 4.739952 1.531594 6.902448 0.000000 5.646714 2.770717 4.438219 5.507258 4.595821 7.142339 1.533951 8.345379 0.000000 2.784207 5.765347 4.040305 4.809704 3.990989 1.525024 6.052113 2.553088 7.580134 0.000000 4.000536 2.821138 3.607595 5.114546 3.739874 5.430910 1.523930 6.720565 2.542819 5.524198 0.000000 3.337461 5.812079 4.183928 3.509843 4.984752 2.574711 7.142110 1.528017 8.473172 3.924759 7.247248 0.000000 6.467394 3.283857 4.874983 5.610749 4.940277 7.834457 2.585928 8.989801 1.529216 8.434295 3.924497 8.910002 0.000000 4.332936 3.635842 2.674506 1.467998 3.117721 4.678597 4.924946 5.241507 5.825272 5.950759 5.949001 4.522213 5.541208 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3.791677 4.504446 6.045946 4.345130 6.195207 2.147677 7.559536 2.775239 6.082709 1.095381 8.182514 4.150315 6.777516 8.131540 6.300704 2.502426 7.661971 8.287048 3.183001 2.426512 7.020654 6.216081 5.270220 1.774227 0.000000 3.199562 3.028184 3.144980 4.729228 3.222731 4.472799 2.181271 5.804010 3.500017 4.452763 1.091701 6.473799 4.750588 5.707031 7.008807 4.682281 2.502355 5.897869 6.553192 3.820234 3.666648 5.451579 4.588812 3.771088 1.772876 1.766571 0.000000 4.293611 6.778249 5.248492 4.479193 6.076895 3.513022 8.173157 2.169239 9.475911 4.712314 8.248238 1.093883 9.906920 5.399802 5.205207 3.746967 8.198424 2.498127 2.491236 9.584750 10.276700 4.818278 4.950644 5.622594 8.399389 9.197874 7.474943 0.000000 3.778368 5.887259 4.108457 3.227605 4.697214 2.835982 7.183185 2.174082 8.503148 4.195680 7.457061 1.094491 8.784688 3.948422 3.959265 2.553690 7.020670 3.081866 2.505971 8.783088 9.287130 4.295193 4.797423 4.883899 7.807626 8.353164 6.708892 1.769651 0.000000 2.943629 5.048945 3.705885 2.947730 4.777877 2.864905 6.537945 2.181389 7.777989 4.318135 6.716930 1.092699 8.203574 4.077679 4.082206 3.068140 6.644753 2.547459 3.076368 7.853775 8.621016 4.782097 4.614069 5.005119 6.840019 7.718199 6.056492 1.768857 1.766035 0.000000 6.238193 2.923095 4.579028 5.032623 4.875912 7.623196 2.916843 8.647500 2.187973 8.405601 4.352004 8.396180 1.093047 4.875178 5.791539 7.294617 3.138081 9.031596 9.533631 2.533849 3.077738 9.272015 8.873435 7.908147 4.619526 4.806826 5.066981 9.347452 8.255003 7.629745 0.000000 6.614038 3.677486 4.853752 5.598088 4.604362 7.768018 2.820416 8.997182 2.175016 8.309392 4.186383 8.950479 1.094815 5.365384 6.543319 7.338437 2.537698 9.468321 9.762648 3.083787 2.525415 9.098012 8.864752 7.625001 4.777777 4.292767 4.883521 9.982022 8.712075 8.347542 1.767625 0.000000 7.488504 4.264353 5.954330 6.652313 6.024313 8.904855 3.518888 10.050653 2.168691 9.479554 4.698203 9.955693 1.093826 6.530580 7.521493 8.618639 3.742762 10.384337 10.915995 2.518594 2.464882 10.365086 9.892474 8.841764 4.931314 4.784470 5.622171 10.936728 9.844486 9.215975 1.765284 1.769378 0.000000 4.629055 4.296955 2.977582 2.082522 2.915065 4.598717 5.285799 5.252442 6.276103 5.741403 6.251310 4.670691 5.986932 1.091957 2.170462 3.695520 4.762907 6.157809 5.741560 6.867612 7.056869 6.090450 6.639088 5.662877 6.906296 6.976551 5.912754 5.570245 3.922966 4.471747 5.458986 5.623743 6.995754 0.000000 4.752496 3.192804 2.840475 2.095412 3.203922 5.385290 4.362950 6.101988 5.047124 6.557950 5.582736 5.477673 4.579978 1.093429 2.165404 4.715774 4.051848 6.812269 6.819517 5.530743 5.955743 7.142157 7.301693 6.389134 6.103716 6.357127 5.535741 6.379444 4.988332 4.931640 3.876786 4.405719 5.528431 1.779068 0.000000 5.292611 4.498886 4.141553 2.660751 5.055321 5.848157 6.188873 5.941880 6.844750 7.304135 7.209321 4.797544 6.481827 2.155902 1.092881 5.374322 6.175408 6.540328 6.700884 7.001871 7.875979 7.832518 7.904170 7.496618 7.448588 8.161920 7.072054 5.364451 4.408250 4.100847 5.561706 6.585065 7.324264 3.076439 2.502758 0.000000 6.236386 5.436730 4.777635 3.353884 5.210618 6.421475 6.829281 6.625131 7.481590 7.787569 7.970483 5.531844 6.891608 2.137490 1.094040 5.683371 6.538726 7.425609 7.180856 7.858657 8.427169 8.146451 8.566974 7.892194 8.413163 8.801134 7.806209 6.121362 4.819048 5.127456 6.049298 6.725359 7.728774 2.505494 2.504061 1.775065 0.000000 5.179925 5.340357 4.237943 2.648547 4.881897 5.131310 6.874259 5.060465 7.799107 6.580805 7.741468 3.841904 7.546621 2.156346 1.092849 4.505584 6.668647 5.849688 5.595846 8.101892 8.742992 6.887266 7.295432 6.889882 8.120836 8.656999 7.373412 4.360857 3.144616 3.524428 6.764122 7.461189 8.491260 2.514381 3.073702 1.777999 1.774027 0.000000 C10H23O2PS2 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2803,-1.1662,-.7558;-1.7774,.2214,-.8667;.0103,.1649,.2528;.6928,1.5962,-.0486;-.1921,-.1204,1.7103;2.7782,-1.1478,.4001;-2.8563,-.9721,.117;4.0235,-.7079,-.3754;-4.3205,-.676,-.2311;2.9201,-2.5263,1.0367;-2.4717,-2.4203,-.1608;4.0102,.7526,-.8246;-4.8366,.6868,.2326;.2692,2.7903,.6928;.8949,3.9848,.0131;2.5517,-.4102,1.1729;-2.6723,-.7255,1.164;4.1716,-1.3723,-1.2347;4.8789,-.8743,.2908;-4.4752,-.7992,-1.3096;-4.9086,-1.4652,.2515;3.7712,-2.5207,1.726;3.1026,-3.2971,.2818;2.0252,-2.7979,1.6002;-2.6132,-2.6722,-1.2156;-3.1077,-3.0806,.4387;-1.4333,-2.6253,.1069;4.9386,1.0025,-1.3464;3.9148,1.4245,.034;3.1771,.9578,-1.5012;-4.3338,1.5114,-.2793;-4.6821,.8171,1.3086;-5.9084,.7773,.0337;.6067,2.683,1.7257;-.8227,2.8468,.6792;.5491,4.069,-1.0202;.6116,4.8953,.5495;1.9849,3.9072,.0158; 0.5941525 0.2722210 0.2095105 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= 492 RedAO= T EigKep= 1.43D-05 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 500 499 499 499 500 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1683.48181638181 -1683.48181638 1 1.679233249269e+03 -7.062819715586e+03 2.157110550177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415053491 LenY= 1414795935 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11738 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.06D-14 1.00D-09 XBig12= 1.86D+02 4.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.06D-14 1.00D-09 XBig12= 2.89D+01 6.48D-01. 114 vectors produced by pass 2 Test12= 3.06D-14 1.00D-09 XBig12= 2.14D-01 6.01D-02. 114 vectors produced by pass 3 Test12= 3.06D-14 1.00D-09 XBig12= 6.75D-04 3.00D-03. 114 vectors produced by pass 4 Test12= 3.06D-14 1.00D-09 XBig12= 2.05D-06 1.15D-04. 84 vectors produced by pass 5 Test12= 3.06D-14 1.00D-09 XBig12= 2.71D-09 2.96D-06. 18 vectors produced by pass 6 Test12= 3.06D-14 1.00D-09 XBig12= 2.72D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 3.06D-14 1.00D-09 XBig12= 2.99D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 675 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.242 -4.018 257.018 4.072 -0.973 225.453 309.124 -5.827 266.546 6.557 -0.077 267.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31781S 2024-09-19T10:42:19.000 -88.85501 -88.85455 -77.17907 -19.15825 -19.10057 -10.22996 -10.21331 -10.21259 -10.17109 -10.16883 -10.16099 -10.16070 -10.15950 -10.15410 -10.15130 -7.94204 -7.94164 -6.66256 -5.90551 -5.90518 -5.90198 -5.90164 -5.89631 -5.89574 -4.82465 -4.82383 -4.82308 -1.06513 -0.98473 -0.82783 -0.82371 -0.77576 -0.74765 -0.73928 -0.72174 -0.70621 -0.64114 -0.63194 -0.62847 -0.58538 -0.56602 -0.55488 -0.49945 -0.49294 -0.47335 -0.45663 -0.44354 -0.43715 -0.43584 -0.43255 -0.43011 -0.41851 -0.41296 -0.40560 -0.39158 -0.38737 -0.37616 -0.37521 -0.37148 -0.35822 -0.35163 -0.34925 -0.34772 -0.34501 -0.33821 -0.33321 -0.32513 -0.32371 -0.31393 -0.30545 -0.29486 -0.25816 -0.25621 -0.02574 -0.00176 0.00024 0.00956 0.01586 0.01718 0.02469 0.02814 0.03004 0.03621 0.03789 0.04247 0.04776 0.05193 0.05325 0.05791 0.06671 0.06678 0.07214 0.07343 0.07838 0.07876 0.08183 0.08419 0.08546 0.08866 0.09405 0.09767 0.09957 0.10465 0.11027 0.11341 0.11545 0.11847 0.12262 0.12409 0.12484 0.13112 0.13489 0.13914 0.14521 0.14820 0.15501 0.16048 0.16092 0.16323 0.16787 0.16821 0.17266 0.17950 0.18198 0.18546 0.18692 0.19068 0.19365 0.19482 0.19873 0.20281 0.20540 0.20897 0.21251 0.21477 0.21969 0.22320 0.22593 0.22790 0.23256 0.23528 0.23629 0.23969 0.24279 0.24547 0.25025 0.25606 0.26367 0.26744 0.27016 0.27094 0.27472 0.27818 0.28761 0.29456 0.29983 0.30669 0.30783 0.31071 0.31448 0.31910 0.32487 0.33070 0.33807 0.34911 0.35117 0.35323 0.36093 0.36388 0.37258 0.37940 0.38506 0.39222 0.39987 0.40908 0.41390 0.42269 0.42678 0.42872 0.43094 0.43520 0.44141 0.44824 0.45701 0.47051 0.47698 0.48466 0.49211 0.49946 0.51918 0.52358 0.52869 0.54136 0.54635 0.55728 0.56213 0.56539 0.57191 0.58018 0.58364 0.59153 0.59714 0.60694 0.61735 0.62084 0.63646 0.64430 0.64511 0.65203 0.66251 0.66255 0.66963 0.67396 0.68267 0.68540 0.68772 0.69519 0.69698 0.70019 0.70410 0.70859 0.71167 0.72740 0.73187 0.73974 0.74295 0.74618 0.75497 0.75914 0.76520 0.76552 0.77336 0.78161 0.79149 0.79350 0.80085 0.81922 0.83202 0.83593 0.85048 0.86611 0.87349 0.88145 0.89886 0.90177 0.92215 0.93402 0.94243 0.95569 0.96865 0.97574 0.98570 1.00524 1.02441 1.02956 1.04860 1.05567 1.06154 1.07166 1.07924 1.10222 1.10785 1.11356 1.13165 1.13876 1.14421 1.15825 1.17642 1.21175 1.22665 1.23310 1.24992 1.26113 1.26718 1.28165 1.31722 1.31938 1.36227 1.37248 1.39026 1.39839 1.40790 1.41653 1.46472 1.47092 1.47542 1.48692 1.49120 1.50098 1.51277 1.52670 1.54177 1.54231 1.54424 1.55867 1.56818 1.56918 1.57627 1.57881 1.58537 1.58647 1.58938 1.59533 1.60366 1.61000 1.61481 1.61805 1.62545 1.62646 1.63639 1.64010 1.64431 1.65182 1.66340 1.67279 1.69587 1.70391 1.70958 1.71801 1.72881 1.73598 1.75113 1.76117 1.76205 1.77095 1.78060 1.78754 1.79529 1.80020 1.80880 1.81736 1.83650 1.84589 1.85449 1.86433 1.87449 1.89245 1.90876 1.93581 1.94253 1.95947 1.97206 1.98670 2.01909 2.02958 2.03872 2.04485 2.05929 2.07208 2.09421 2.09609 2.10851 2.11399 2.12471 2.15626 2.16090 2.17434 2.18675 2.19431 2.20969 2.21960 2.24592 2.26455 2.27859 2.29710 2.31396 2.33947 2.36105 2.36694 2.38747 2.38952 2.41124 2.41761 2.46275 2.48142 2.48318 2.48831 2.49463 2.49612 2.50656 2.52714 2.52995 2.55125 2.55758 2.56081 2.56955 2.57500 2.58045 2.58885 2.59375 2.60509 2.61619 2.62354 2.63320 2.64147 2.64777 2.65228 2.65623 2.67129 2.67503 2.68390 2.68593 2.69534 2.69975 2.71851 2.72065 2.74955 2.75289 2.76153 2.80096 2.81192 2.81585 2.83175 2.85341 2.86428 2.87269 2.89005 2.90428 2.92101 2.93045 2.94016 2.94389 2.95326 2.97126 2.99621 3.02814 3.03357 3.08864 3.09766 3.15355 3.17493 3.26048 3.26853 3.27375 3.33965 3.43951 3.45540 3.56332 3.78407 3.78622 3.80797 3.81117 3.81293 3.81737 3.81923 3.82079 3.82266 3.82614 3.83593 3.83860 3.84072 3.98116 4.00722 4.01132 4.18175 4.18587 4.23270 4.32472 4.32779 5.05112 5.09608 5.13179 5.14703 5.23596 5.47590 7.22318 7.96197 7.98342 13.99391 14.01518 14.04971 17.38020 17.39509 17.44804 17.48767 17.51347 17.54846 23.78412 23.78940 23.85752 23.87903 23.88760 23.95918 23.96617 23.97262 23.98689 23.99434 49.90365 49.93154 163.35077 189.15792 189.17878 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 S S P O O 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 H H 0.201654 0.071534 -0.601326 -0.047165 -0.299491 0.420314 0.263401 -0.384094 -0.228685 -0.700560 -0.813931 -0.546947 -0.576572 -0.163245 -0.551862 0.218021 0.234454 0.169256 0.158705 0.171707 0.164790 0.160438 0.173049 0.174385 0.174055 0.157268 0.194605 0.152495 0.147103 0.160466 0.148471 0.148409 0.153475 0.200802 0.200688 0.164862 0.167739 0.161729 -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 S S P O O C C C C C C C C C C 0.201654 0.071534 -0.601326 -0.047165 -0.299491 0.638335 0.497855 -0.056133 0.107812 -0.192687 -0.288002 -0.086882 -0.126216 0.238245 -0.057531 0.00000 1.01944971e-01 3.42568265e-01 -2.18127629e-02 3.07241980e+02 -4.01795296e+00 2.57017614e+02 4.07180955e+00 -9.73441234e-01 2.25453093e+02 -11.3129 -6.4352 -0.0018 -0.0015 0.0018 1.9333 16.0725 21.3407 23.4256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5508 21.2087 23.2279 33.4716 39.2124 73.2013 87.2943 106.1336 109.2830 119.5877 131.3498 148.1614 207.7068 222.8912 236.2786 246.6686 249.9738 253.5618 263.6624 272.4556 283.6967 327.0135 333.8145 346.9808 351.8436 362.9779 410.5250 430.3342 464.0950 467.4482 529.3488 552.2634 590.6495 594.7443 759.1779 803.6343 806.6984 828.0584 849.2520 851.0521 932.4705 977.3701 977.6569 1011.8675 1014.8272 1016.1733 1033.0990 1035.0141 1094.2162 1096.6508 1118.7959 1119.3491 1120.9418 1164.3180 1170.1245 1171.4697 1173.0391 1255.7484 1263.3227 1304.8494 1312.9344 1316.8236 1324.4026 1327.3963 1379.6997 1384.4103 1394.8633 1412.7310 1412.8125 1414.4408 1417.9314 1420.2828 1469.0343 1470.2615 1472.5791 1482.0900 1482.8351 1483.6363 1484.2856 1486.4111 1487.3872 1488.7545 1493.6095 1493.8774 1507.4646 3010.2903 3014.1287 3020.8970 3021.9229 3022.8398 3023.7494 3031.9498 3040.4088 3044.0174 3046.7795 3068.6031 3077.5197 3083.4874 3083.6223 3086.0754 3090.2014 3091.3122 3093.0204 3097.0322 3100.9391 3106.4968 3108.4228 3115.0827 3.0849 3.7045 2.9095 2.9861 4.3989 2.8823 3.8656 2.0490 2.5532 4.4807 2.6748 3.1753 2.7023 2.5555 1.3036 1.4935 2.1620 1.2441 1.3937 2.3738 1.7588 3.4773 3.7014 2.7738 2.9949 3.5847 4.0811 5.4499 3.0303 3.2390 13.7716 11.9924 3.5161 3.8256 4.3828 1.2169 1.2143 1.0948 2.0576 2.0293 5.7553 1.4017 1.4222 2.3370 1.4485 1.4674 2.5241 2.4598 1.4028 1.4106 2.1721 2.1722 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1683.4818164 8.306E-9 4.297E-6 0.3238496 0.3453066 -1683.1365098 -1683.1355656 -1683.2118079 5.601361,5.659503,-11.2608641,4.3678464,4.4339189,-1.6523866 C01 [X(C10H23O2P1S2)] -0.0759291 0.3189016 -0.1440768 -1.2119995 -0.0959005 -0.1222549 -0.1720355 -0.3677966 -0.0664202 -0.212535 -0.0796007 -0.3368196 -0.7265138 -0.4527123 -0.1210533 -0.3272369 -0.8464236 -0.0443527 -0.2477384 -0.0796457 -0.3625308 3.2641876 0.5314338 0.1789238 -0.1256919 2.915866 -0.0429973 0.2895434 0.1130301 2.0595002 -1.3360679 0.5293125 -0.178161 0.6085112 -2.2874917 0.4575585 -0.0748613 0.3747627 -0.7709901 -1.2309652 -0.1120521 0.1497236 0.0605416 -1.042319 -0.1527823 0.1672091 -0.2023225 -1.5488002 0.4779976 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Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H23O2PS2)] 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8805,-.3922,-.0253;-1.3156,-1.0084,-.8574;-.0889,.247,.3136;-.1374,1.6598,-.4653;-.4987,.3288,1.7531;2.8196,.7737,1.1317;-1.8912,-2.2562,.434;3.8462,1.5799,.3306;-3.1657,-2.9253,-.096;3.4426,-.05,2.2538;-.7936,-3.2634,.7554;3.2418,2.5921,-.6415;-4.3797,-2.0041,-.2221;-1.2647,2.5785,-.265;-1.1469,3.6658,-1.3062;2.0705,1.4506,1.5482;-2.1305,-1.662,1.3175;4.5167,.8928,-.1987;4.4669,2.1084,1.0645;-2.9538,-3.4155,-1.0536;-3.398,-3.7298,.6114;3.9701,.6179,2.9431;4.1665,-.772,1.8637;2.6815,-.5926,2.8183;-.5143,-3.8408,-.1304;-1.159,-3.9594,1.5183;.1023,-2.7791,1.1486;4.0303,3.1479,-1.157;2.6116,3.3138,-.1123;2.6234,2.1034,-1.3983;-4.2282,-1.2269,-.9755;-4.5946,-1.5091,.7305;-5.2657,-2.5771,-.5103;-1.2002,2.9747,.7505;-2.1993,2.0208,-.3707;-1.207,3.2468,-2.3138;-1.9657,4.3798,-1.1774;-.2007,4.2028,-1.2026; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cadusafos CONF803 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 32 32 31 16 16 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 507 A 492 A 492 766 507 73 73 1543.0372698705 38 38 38 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 -0.0402701626 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.359657 0.000000 2.098081 2.110045 0.000000 2.911333 2.942994 1.614020 0.000000 3.056674 3.044772 1.498922 2.612180 0.000000 1.892045 4.922651 3.066913 3.475530 3.405148 0.000000 4.232118 1.885743 3.086847 4.383998 3.218930 5.644290 0.000000 2.807101 5.895369 4.154776 4.063122 4.739952 1.531594 6.902448 0.000000 5.646714 2.770717 4.438219 5.507258 4.595821 7.142339 1.533951 8.345379 0.000000 2.784207 5.765347 4.040305 4.809704 3.990989 1.525024 6.052113 2.553088 7.580134 0.000000 4.000536 2.821138 3.607595 5.114546 3.739874 5.430910 1.523930 6.720565 2.542819 5.524198 0.000000 3.337461 5.812079 4.183928 3.509843 4.984752 2.574711 7.142110 1.528017 8.473172 3.924759 7.247248 0.000000 6.467394 3.283857 4.874983 5.610749 4.940277 7.834457 2.585928 8.989801 1.529216 8.434295 3.924497 8.910002 0.000000 4.332936 3.635842 2.674506 1.467998 3.117721 4.678597 4.924946 5.241507 5.825272 5.950759 5.949001 4.522213 5.541208 0.000000 5.222345 4.698763 3.928303 2.398000 4.573315 5.480939 6.217143 5.653422 6.998803 6.895231 7.238056 4.566725 6.616241 1.510133 0.000000 2.430575 4.826987 2.763329 2.995483 2.810950 1.092083 5.538667 2.156894 7.019248 2.152227 5.572574 2.733017 7.528259 3.960237 4.838041 0.000000 4.416237 2.412743 2.969820 4.264367 2.610709 5.519948 1.091286 6.870546 2.160009 5.876580 2.160472 7.127110 2.747088 4.608148 6.019704 5.233531 0.000000 2.937870 6.169698 4.678844 4.724432 5.411308 2.159735 7.167820 1.096259 8.579505 2.838547 6.810590 2.170076 9.356264 6.022545 6.402565 3.057173 7.280857 0.000000 3.759015 6.844434 4.978386 4.872513 5.319649 2.121263 7.737734 1.096907 9.216373 2.668772 7.524958 2.155304 9.840284 5.902555 6.289730 2.531659 7.602984 1.753747 0.000000 5.793771 2.918223 4.846708 5.834074 5.284421 7.460313 2.164726 8.550416 1.096414 7.948535 2.821696 8.639777 2.171834 6.277142 7.312579 7.462687 3.061802 8.666073 9.490330 0.000000 6.277505 3.728212 5.182027 6.390482 5.116814 7.694788 2.115042 8.986086 1.096193 7.939251 2.649693 9.253228 2.153307 6.716628 7.964931 7.590688 2.526055 9.201472 9.805419 1.751672 0.000000 3.768079 6.710294 4.850499 5.438239 4.633552 2.151555 6.993601 2.786787 8.527009 1.095194 6.522538 4.156607 9.306605 6.445048 7.316425 2.499502 6.712478 3.200821 2.449024 8.954439 8.867218 0.000000 2.989710 6.124856 4.642120 5.464513 4.794566 2.176918 6.398574 2.825644 7.889077 1.094305 5.660199 4.295111 8.882906 6.727127 7.614065 3.071180 6.382926 2.673477 3.004243 8.136126 8.218114 1.770739 0.000000 2.961053 5.446183 3.827968 4.878649 3.478116 2.174895 5.418650 3.502099 6.937173 1.091895 4.844096 4.735599 7.816475 5.927417 7.057038 2.482109 5.152778 3.830962 3.682205 7.397077 7.188355 1.772356 1.774405 0.000000 4.199849 3.032016 4.133772 5.523617 4.575336 5.831009 2.173765 6.972083 2.805215 5.975906 1.093651 7.466655 4.280623 6.464371 7.624431 6.123511 3.074998 6.908142 7.850645 2.642797 2.979645 7.031066 5.941649 5.427578 0.000000 4.934192 3.791677 4.504446 6.045946 4.345130 6.195207 2.147677 7.559536 2.775239 6.082709 1.095381 8.182514 4.150315 6.777516 8.131540 6.300704 2.502426 7.661971 8.287048 3.183001 2.426512 7.020654 6.216081 5.270220 1.774227 0.000000 3.199562 3.028184 3.144980 4.729228 3.222731 4.472799 2.181271 5.804010 3.500017 4.452763 1.091701 6.473799 4.750588 5.707031 7.008807 4.682281 2.502355 5.897869 6.553192 3.820234 3.666648 5.451579 4.588812 3.771088 1.772876 1.766571 0.000000 4.293611 6.778249 5.248492 4.479193 6.076895 3.513022 8.173157 2.169239 9.475911 4.712314 8.248238 1.093883 9.906920 5.399802 5.205207 3.746967 8.198424 2.498127 2.491236 9.584750 10.276700 4.818278 4.950644 5.622594 8.399389 9.197874 7.474943 0.000000 3.778368 5.887259 4.108457 3.227605 4.697214 2.835982 7.183185 2.174082 8.503148 4.195680 7.457061 1.094491 8.784688 3.948422 3.959265 2.553690 7.020670 3.081866 2.505971 8.783088 9.287130 4.295193 4.797423 4.883899 7.807626 8.353164 6.708892 1.769651 0.000000 2.943629 5.048945 3.705885 2.947730 4.777877 2.864905 6.537945 2.181389 7.777989 4.318135 6.716930 1.092699 8.203574 4.077679 4.082206 3.068140 6.644753 2.547459 3.076368 7.853775 8.621016 4.782097 4.614069 5.005119 6.840019 7.718199 6.056492 1.768857 1.766035 0.000000 6.238193 2.923095 4.579028 5.032623 4.875912 7.623196 2.916843 8.647500 2.187973 8.405601 4.352004 8.396180 1.093047 4.875178 5.791539 7.294617 3.138081 9.031596 9.533631 2.533849 3.077738 9.272015 8.873435 7.908147 4.619526 4.806826 5.066981 9.347452 8.255003 7.629745 0.000000 6.614038 3.677486 4.853752 5.598088 4.604362 7.768018 2.820416 8.997182 2.175016 8.309392 4.186383 8.950479 1.094815 5.365384 6.543319 7.338437 2.537698 9.468321 9.762648 3.083787 2.525415 9.098012 8.864752 7.625001 4.777777 4.292767 4.883521 9.982022 8.712075 8.347542 1.767625 0.000000 7.488504 4.264353 5.954330 6.652313 6.024313 8.904855 3.518888 10.050653 2.168691 9.479554 4.698203 9.955693 1.093826 6.530580 7.521493 8.618639 3.742762 10.384337 10.915995 2.518594 2.464882 10.365086 9.892474 8.841764 4.931314 4.784470 5.622171 10.936728 9.844486 9.215975 1.765284 1.769378 0.000000 4.629055 4.296955 2.977582 2.082522 2.915065 4.598717 5.285799 5.252442 6.276103 5.741403 6.251310 4.670691 5.986932 1.091957 2.170462 3.695520 4.762907 6.157809 5.741560 6.867612 7.056869 6.090450 6.639088 5.662877 6.906296 6.976551 5.912754 5.570245 3.922966 4.471747 5.458986 5.623743 6.995754 0.000000 4.752496 3.192804 2.840475 2.095412 3.203922 5.385290 4.362950 6.101988 5.047124 6.557950 5.582736 5.477673 4.579978 1.093429 2.165404 4.715774 4.051848 6.812269 6.819517 5.530743 5.955743 7.142157 7.301693 6.389134 6.103716 6.357127 5.535741 6.379444 4.988332 4.931640 3.876786 4.405719 5.528431 1.779068 0.000000 5.292611 4.498886 4.141553 2.660751 5.055321 5.848157 6.188873 5.941880 6.844750 7.304135 7.209321 4.797544 6.481827 2.155902 1.092881 5.374322 6.175408 6.540328 6.700884 7.001871 7.875979 7.832518 7.904170 7.496618 7.448588 8.161920 7.072054 5.364451 4.408250 4.100847 5.561706 6.585065 7.324264 3.076439 2.502758 0.000000 6.236386 5.436730 4.777635 3.353884 5.210618 6.421475 6.829281 6.625131 7.481590 7.787569 7.970483 5.531844 6.891608 2.137490 1.094040 5.683371 6.538726 7.425609 7.180856 7.858657 8.427169 8.146451 8.566974 7.892194 8.413163 8.801134 7.806209 6.121362 4.819048 5.127456 6.049298 6.725359 7.728774 2.505494 2.504061 1.775065 0.000000 5.179925 5.340357 4.237943 2.648547 4.881897 5.131310 6.874259 5.060465 7.799107 6.580805 7.741468 3.841904 7.546621 2.156346 1.092849 4.505584 6.668647 5.849688 5.595846 8.101892 8.742992 6.887266 7.295432 6.889882 8.120836 8.656999 7.373412 4.360857 3.144616 3.524428 6.764122 7.461189 8.491260 2.514381 3.073702 1.777999 1.774027 0.000000 C10H23O2PS2 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2803,-1.1662,-.7558;-1.7774,.2214,-.8667;.0103,.1649,.2528;.6928,1.5962,-.0486;-.1921,-.1204,1.7103;2.7782,-1.1478,.4001;-2.8563,-.9721,.117;4.0235,-.7079,-.3754;-4.3205,-.676,-.2311;2.9201,-2.5263,1.0367;-2.4717,-2.4203,-.1608;4.0102,.7526,-.8246;-4.8366,.6868,.2326;.2692,2.7903,.6928;.8949,3.9848,.0131;2.5517,-.4102,1.1729;-2.6723,-.7255,1.164;4.1716,-1.3723,-1.2347;4.8789,-.8743,.2908;-4.4752,-.7992,-1.3096;-4.9086,-1.4652,.2515;3.7712,-2.5207,1.726;3.1026,-3.2971,.2818;2.0252,-2.7979,1.6002;-2.6132,-2.6722,-1.2156;-3.1077,-3.0806,.4387;-1.4333,-2.6253,.1069;4.9386,1.0025,-1.3464;3.9148,1.4245,.034;3.1771,.9578,-1.5012;-4.3338,1.5114,-.2793;-4.6821,.8171,1.3086;-5.9084,.7773,.0337;.6067,2.683,1.7257;-.8227,2.8468,.6792;.5491,4.069,-1.0202;.6116,4.8953,.5495;1.9849,3.9072,.0158; 0.5941525 0.2722210 0.2095105 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= 492 RedAO= T EigKep= 1.43D-05 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 500 499 499 499 500 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1683.48181638176 -1683.48181638 1 1.679233244333e+03 -7.062819713604e+03 2.157110553131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415053491 LenY= 1414795935 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. PT446.900S 2024-09-19T10:44:19.000 -88.85501 -88.85455 -77.17907 -19.15825 -19.10057 -10.22996 -10.21331 -10.21259 -10.17109 -10.16883 -10.16099 -10.16070 -10.15950 -10.15410 -10.15130 -7.94204 -7.94164 -6.66256 -5.90551 -5.90518 -5.90198 -5.90164 -5.89631 -5.89574 -4.82465 -4.82383 -4.82308 -1.06513 -0.98473 -0.82783 -0.82371 -0.77576 -0.74765 -0.73928 -0.72174 -0.70621 -0.64114 -0.63194 -0.62847 -0.58538 -0.56602 -0.55488 -0.49945 -0.49294 -0.47335 -0.45663 -0.44354 -0.43715 -0.43584 -0.43255 -0.43011 -0.41851 -0.41296 -0.40560 -0.39158 -0.38737 -0.37616 -0.37521 -0.37148 -0.35822 -0.35163 -0.34925 -0.34772 -0.34501 -0.33821 -0.33321 -0.32513 -0.32371 -0.31393 -0.30545 -0.29486 -0.25816 -0.25621 -0.02574 -0.00176 0.00024 0.00956 0.01586 0.01718 0.02469 0.02814 0.03004 0.03621 0.03789 0.04247 0.04776 0.05193 0.05325 0.05791 0.06671 0.06678 0.07214 0.07343 0.07838 0.07876 0.08183 0.08419 0.08546 0.08866 0.09405 0.09767 0.09957 0.10465 0.11027 0.11341 0.11545 0.11847 0.12262 0.12409 0.12484 0.13112 0.13489 0.13914 0.14521 0.14820 0.15501 0.16048 0.16092 0.16323 0.16787 0.16821 0.17266 0.17950 0.18198 0.18546 0.18692 0.19068 0.19365 0.19482 0.19873 0.20281 0.20540 0.20897 0.21251 0.21477 0.21969 0.22320 0.22593 0.22790 0.23256 0.23528 0.23629 0.23969 0.24279 0.24547 0.25025 0.25606 0.26367 0.26744 0.27016 0.27094 0.27472 0.27818 0.28761 0.29456 0.29983 0.30669 0.30783 0.31071 0.31448 0.31910 0.32487 0.33070 0.33807 0.34911 0.35117 0.35323 0.36093 0.36388 0.37258 0.37940 0.38506 0.39222 0.39987 0.40908 0.41390 0.42269 0.42678 0.42872 0.43094 0.43520 0.44141 0.44824 0.45701 0.47051 0.47698 0.48466 0.49211 0.49946 0.51918 0.52358 0.52869 0.54136 0.54635 0.55728 0.56213 0.56539 0.57191 0.58018 0.58364 0.59153 0.59714 0.60694 0.61735 0.62084 0.63646 0.64430 0.64511 0.65203 0.66251 0.66255 0.66963 0.67396 0.68267 0.68540 0.68772 0.69519 0.69698 0.70019 0.70410 0.70859 0.71167 0.72740 0.73187 0.73974 0.74295 0.74618 0.75497 0.75914 0.76520 0.76552 0.77336 0.78161 0.79149 0.79350 0.80085 0.81922 0.83202 0.83593 0.85048 0.86611 0.87349 0.88145 0.89886 0.90177 0.92215 0.93402 0.94243 0.95569 0.96865 0.97574 0.98570 1.00524 1.02441 1.02956 1.04860 1.05567 1.06154 1.07166 1.07924 1.10222 1.10785 1.11356 1.13165 1.13876 1.14421 1.15825 1.17642 1.21175 1.22665 1.23310 1.24992 1.26113 1.26718 1.28165 1.31722 1.31938 1.36227 1.37248 1.39026 1.39839 1.40790 1.41653 1.46472 1.47092 1.47542 1.48692 1.49120 1.50098 1.51277 1.52670 1.54177 1.54231 1.54424 1.55867 1.56818 1.56918 1.57627 1.57881 1.58537 1.58647 1.58938 1.59533 1.60366 1.61000 1.61481 1.61805 1.62545 1.62646 1.63639 1.64010 1.64431 1.65182 1.66340 1.67279 1.69587 1.70391 1.70958 1.71801 1.72881 1.73598 1.75113 1.76117 1.76205 1.77095 1.78060 1.78754 1.79529 1.80020 1.80880 1.81736 1.83650 1.84589 1.85449 1.86433 1.87449 1.89245 1.90876 1.93581 1.94253 1.95947 1.97206 1.98670 2.01909 2.02958 2.03872 2.04485 2.05929 2.07208 2.09421 2.09609 2.10851 2.11399 2.12471 2.15626 2.16090 2.17434 2.18675 2.19431 2.20969 2.21960 2.24592 2.26455 2.27859 2.29710 2.31396 2.33947 2.36105 2.36694 2.38747 2.38952 2.41124 2.41761 2.46275 2.48142 2.48318 2.48831 2.49463 2.49612 2.50656 2.52714 2.52995 2.55125 2.55758 2.56081 2.56955 2.57500 2.58045 2.58885 2.59375 2.60509 2.61619 2.62354 2.63320 2.64147 2.64777 2.65228 2.65623 2.67129 2.67503 2.68390 2.68593 2.69534 2.69975 2.71851 2.72065 2.74955 2.75289 2.76153 2.80096 2.81192 2.81585 2.83175 2.85341 2.86428 2.87269 2.89005 2.90428 2.92101 2.93045 2.94016 2.94389 2.95326 2.97126 2.99621 3.02814 3.03357 3.08864 3.09766 3.15355 3.17493 3.26048 3.26853 3.27375 3.33965 3.43951 3.45540 3.56332 3.78407 3.78622 3.80797 3.81117 3.81293 3.81737 3.81923 3.82079 3.82266 3.82614 3.83593 3.83860 3.84072 3.98116 4.00722 4.01132 4.18174 4.18587 4.23270 4.32472 4.32779 5.05112 5.09608 5.13179 5.14703 5.23596 5.47590 7.22318 7.96197 7.98342 13.99391 14.01518 14.04971 17.38020 17.39509 17.44804 17.48767 17.51347 17.54846 23.78412 23.78940 23.85752 23.87903 23.88760 23.95918 23.96617 23.97262 23.98689 23.99434 49.90365 49.93154 163.35077 189.15792 189.17878 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 S S P O O 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 H H 0.201654 0.071533 -0.601326 -0.047165 -0.299490 0.420314 0.263400 -0.384094 -0.228685 -0.700560 -0.813930 -0.546947 -0.576572 -0.163245 -0.551862 0.218021 0.234454 0.169256 0.158705 0.171707 0.164790 0.160438 0.173049 0.174385 0.174055 0.157268 0.194605 0.152495 0.147103 0.160466 0.148471 0.148409 0.153475 0.200802 0.200688 0.164862 0.167739 0.161729 -0.00000 0.2591 0.8707 -0.0554 0.9102 -96.8393 -106.8249 -126.8183 1.1496 2.5230 2.5220 13.3215 3.3359 -16.6574 1.1496 2.5230 2.5220 -4.3060 38.7847 -5.3013 2.9129 -26.9012 11.2599 4.6350 5.8110 14.0139 0.9139 -4681.7198 -2036.3255 -584.9008 19.1109 14.9680 15.2413 30.6132 9.0250 6.3893 -1172.5256 -914.2841 -440.9872 -8.9227 3.3853 1.5434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction CadusafosCONF803 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1683.4818164 RMSD=9.996e-09 Dipole=-0.0759288,0.3189035,-0.1440745 Quadrupole=5.6013565,5.659502,-11.2608585,4.3678485,4.4339136,-1.6523905 PG=C01 [X(C10H23O2P1S2)] 0 1.8804692781 -0.3921759713 -0.0253160936 0 -1.3156388463 -1.0084234489 -0.8574386743 0 -0.0889276033 0.2469920912 0.3136297947 0 -0.1373981984 1.6597630388 -0.4653366619 0 -0.4987234961 0.3288338914 1.7531219186 0 2.819558847 0.7736809132 1.1317151768 0 -1.8911590813 -2.2562255237 0.4339924659 0 3.8462040878 1.5798877825 0.3305840512 0 -3.165668258 -2.9253306349 -0.0960371205 0 3.4425685273 -0.0499673061 2.2538390779 0 -0.7936115889 -3.263419238 0.7554161007 0 3.2417636007 2.5920914465 -0.6414910904 0 -4.3797336122 -2.0041050456 -0.2220990344 0 -1.2647251065 2.578456965 -0.2649518545 0 -1.1468825294 3.665812068 -1.3062362357 0 2.0705405179 1.4505786249 1.5481592483 0 -2.130469716 -1.6619985012 1.317467875 0 4.5167296038 0.8928012205 -0.1986524113 0 4.4669231933 2.1083822302 1.0644822496 0 -2.9537662665 -3.4155126912 -1.0536082777 0 -3.3979535176 -3.7298263651 0.6114019592 0 3.9700683846 0.6179107772 2.9431383929 0 4.1664522632 -0.7719716354 1.863705042 0 2.6814915972 -0.5925547722 2.8182809749 0 -0.5142585961 -3.8407946393 -0.1304010936 0 -1.1590138212 -3.9594077747 1.5182664548 0 0.102316914 -2.7790987312 1.1485539571 0 4.0303482998 3.1479376857 -1.157000318 0 2.6116225537 3.3137536942 -0.1123055469 0 2.6233722902 2.1034079886 -1.39830836 0 -4.2281669112 -1.2268607144 -0.9755374851 0 -4.5946132967 -1.5091183986 0.7304946371 0 -5.2657499443 -2.5771287037 -0.5103233084 0 -1.2002218924 2.9746512472 0.7505474362 0 -2.199299988 2.0207975315 -0.370652166 0 -1.2069521821 3.2468219753 -2.3138212857 0 -1.9657473813 4.3798055367 -1.1774081069 0 -0.2007477109 4.2028438759 -1.2025804528 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H23O2PS2)] 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8805,-.3922,-.0253;-1.3156,-1.0084,-.8574;-.0889,.247,.3136;-.1374,1.6598,-.4653;-.4987,.3288,1.7531;2.8196,.7737,1.1317;-1.8912,-2.2562,.434;3.8462,1.5799,.3306;-3.1657,-2.9253,-.096;3.4426,-.05,2.2538;-.7936,-3.2634,.7554;3.2418,2.5921,-.6415;-4.3797,-2.0041,-.2221;-1.2647,2.5785,-.265;-1.1469,3.6658,-1.3062;2.0705,1.4506,1.5482;-2.1305,-1.662,1.3175;4.5167,.8928,-.1987;4.4669,2.1084,1.0645;-2.9538,-3.4155,-1.0536;-3.398,-3.7298,.6114;3.9701,.6179,2.9431;4.1665,-.772,1.8637;2.6815,-.5926,2.8183;-.5143,-3.8408,-.1304;-1.159,-3.9594,1.5183;.1023,-2.7791,1.1486;4.0303,3.1479,-1.157;2.6116,3.3138,-.1123;2.6234,2.1034,-1.3983;-4.2282,-1.2269,-.9755;-4.5946,-1.5091,.7305;-5.2657,-2.5771,-.5103;-1.2002,2.9747,.7505;-2.1993,2.0208,-.3707;-1.207,3.2468,-2.3138;-1.9657,4.3798,-1.1774;-.2007,4.2028,-1.2026; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cadusafos CONF803 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 32 32 31 16 16 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 507 A 492 A 492 766 507 73 73 1543.0372698705 38 38 38 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 -0.0402701626 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.359657 0.000000 2.098081 2.110045 0.000000 2.911333 2.942994 1.614020 0.000000 3.056674 3.044772 1.498922 2.612180 0.000000 1.892045 4.922651 3.066913 3.475530 3.405148 0.000000 4.232118 1.885743 3.086847 4.383998 3.218930 5.644290 0.000000 2.807101 5.895369 4.154776 4.063122 4.739952 1.531594 6.902448 0.000000 5.646714 2.770717 4.438219 5.507258 4.595821 7.142339 1.533951 8.345379 0.000000 2.784207 5.765347 4.040305 4.809704 3.990989 1.525024 6.052113 2.553088 7.580134 0.000000 4.000536 2.821138 3.607595 5.114546 3.739874 5.430910 1.523930 6.720565 2.542819 5.524198 0.000000 3.337461 5.812079 4.183928 3.509843 4.984752 2.574711 7.142110 1.528017 8.473172 3.924759 7.247248 0.000000 6.467394 3.283857 4.874983 5.610749 4.940277 7.834457 2.585928 8.989801 1.529216 8.434295 3.924497 8.910002 0.000000 4.332936 3.635842 2.674506 1.467998 3.117721 4.678597 4.924946 5.241507 5.825272 5.950759 5.949001 4.522213 5.541208 0.000000 5.222345 4.698763 3.928303 2.398000 4.573315 5.480939 6.217143 5.653422 6.998803 6.895231 7.238056 4.566725 6.616241 1.510133 0.000000 2.430575 4.826987 2.763329 2.995483 2.810950 1.092083 5.538667 2.156894 7.019248 2.152227 5.572574 2.733017 7.528259 3.960237 4.838041 0.000000 4.416237 2.412743 2.969820 4.264367 2.610709 5.519948 1.091286 6.870546 2.160009 5.876580 2.160472 7.127110 2.747088 4.608148 6.019704 5.233531 0.000000 2.937870 6.169698 4.678844 4.724432 5.411308 2.159735 7.167820 1.096259 8.579505 2.838547 6.810590 2.170076 9.356264 6.022545 6.402565 3.057173 7.280857 0.000000 3.759015 6.844434 4.978386 4.872513 5.319649 2.121263 7.737734 1.096907 9.216373 2.668772 7.524958 2.155304 9.840284 5.902555 6.289730 2.531659 7.602984 1.753747 0.000000 5.793771 2.918223 4.846708 5.834074 5.284421 7.460313 2.164726 8.550416 1.096414 7.948535 2.821696 8.639777 2.171834 6.277142 7.312579 7.462687 3.061802 8.666073 9.490330 0.000000 6.277505 3.728212 5.182027 6.390482 5.116814 7.694788 2.115042 8.986086 1.096193 7.939251 2.649693 9.253228 2.153307 6.716628 7.964931 7.590688 2.526055 9.201472 9.805419 1.751672 0.000000 3.768079 6.710294 4.850499 5.438239 4.633552 2.151555 6.993601 2.786787 8.527009 1.095194 6.522538 4.156607 9.306605 6.445048 7.316425 2.499502 6.712478 3.200821 2.449024 8.954439 8.867218 0.000000 2.989710 6.124856 4.642120 5.464513 4.794566 2.176918 6.398574 2.825644 7.889077 1.094305 5.660199 4.295111 8.882906 6.727127 7.614065 3.071180 6.382926 2.673477 3.004243 8.136126 8.218114 1.770739 0.000000 2.961053 5.446183 3.827968 4.878649 3.478116 2.174895 5.418650 3.502099 6.937173 1.091895 4.844096 4.735599 7.816475 5.927417 7.057038 2.482109 5.152778 3.830962 3.682205 7.397077 7.188355 1.772356 1.774405 0.000000 4.199849 3.032016 4.133772 5.523617 4.575336 5.831009 2.173765 6.972083 2.805215 5.975906 1.093651 7.466655 4.280623 6.464371 7.624431 6.123511 3.074998 6.908142 7.850645 2.642797 2.979645 7.031066 5.941649 5.427578 0.000000 4.934192 3.791677 4.504446 6.045946 4.345130 6.195207 2.147677 7.559536 2.775239 6.082709 1.095381 8.182514 4.150315 6.777516 8.131540 6.300704 2.502426 7.661971 8.287048 3.183001 2.426512 7.020654 6.216081 5.270220 1.774227 0.000000 3.199562 3.028184 3.144980 4.729228 3.222731 4.472799 2.181271 5.804010 3.500017 4.452763 1.091701 6.473799 4.750588 5.707031 7.008807 4.682281 2.502355 5.897869 6.553192 3.820234 3.666648 5.451579 4.588812 3.771088 1.772876 1.766571 0.000000 4.293611 6.778249 5.248492 4.479193 6.076895 3.513022 8.173157 2.169239 9.475911 4.712314 8.248238 1.093883 9.906920 5.399802 5.205207 3.746967 8.198424 2.498127 2.491236 9.584750 10.276700 4.818278 4.950644 5.622594 8.399389 9.197874 7.474943 0.000000 3.778368 5.887259 4.108457 3.227605 4.697214 2.835982 7.183185 2.174082 8.503148 4.195680 7.457061 1.094491 8.784688 3.948422 3.959265 2.553690 7.020670 3.081866 2.505971 8.783088 9.287130 4.295193 4.797423 4.883899 7.807626 8.353164 6.708892 1.769651 0.000000 2.943629 5.048945 3.705885 2.947730 4.777877 2.864905 6.537945 2.181389 7.777989 4.318135 6.716930 1.092699 8.203574 4.077679 4.082206 3.068140 6.644753 2.547459 3.076368 7.853775 8.621016 4.782097 4.614069 5.005119 6.840019 7.718199 6.056492 1.768857 1.766035 0.000000 6.238193 2.923095 4.579028 5.032623 4.875912 7.623196 2.916843 8.647500 2.187973 8.405601 4.352004 8.396180 1.093047 4.875178 5.791539 7.294617 3.138081 9.031596 9.533631 2.533849 3.077738 9.272015 8.873435 7.908147 4.619526 4.806826 5.066981 9.347452 8.255003 7.629745 0.000000 6.614038 3.677486 4.853752 5.598088 4.604362 7.768018 2.820416 8.997182 2.175016 8.309392 4.186383 8.950479 1.094815 5.365384 6.543319 7.338437 2.537698 9.468321 9.762648 3.083787 2.525415 9.098012 8.864752 7.625001 4.777777 4.292767 4.883521 9.982022 8.712075 8.347542 1.767625 0.000000 7.488504 4.264353 5.954330 6.652313 6.024313 8.904855 3.518888 10.050653 2.168691 9.479554 4.698203 9.955693 1.093826 6.530580 7.521493 8.618639 3.742762 10.384337 10.915995 2.518594 2.464882 10.365086 9.892474 8.841764 4.931314 4.784470 5.622171 10.936728 9.844486 9.215975 1.765284 1.769378 0.000000 4.629055 4.296955 2.977582 2.082522 2.915065 4.598717 5.285799 5.252442 6.276103 5.741403 6.251310 4.670691 5.986932 1.091957 2.170462 3.695520 4.762907 6.157809 5.741560 6.867612 7.056869 6.090450 6.639088 5.662877 6.906296 6.976551 5.912754 5.570245 3.922966 4.471747 5.458986 5.623743 6.995754 0.000000 4.752496 3.192804 2.840475 2.095412 3.203922 5.385290 4.362950 6.101988 5.047124 6.557950 5.582736 5.477673 4.579978 1.093429 2.165404 4.715774 4.051848 6.812269 6.819517 5.530743 5.955743 7.142157 7.301693 6.389134 6.103716 6.357127 5.535741 6.379444 4.988332 4.931640 3.876786 4.405719 5.528431 1.779068 0.000000 5.292611 4.498886 4.141553 2.660751 5.055321 5.848157 6.188873 5.941880 6.844750 7.304135 7.209321 4.797544 6.481827 2.155902 1.092881 5.374322 6.175408 6.540328 6.700884 7.001871 7.875979 7.832518 7.904170 7.496618 7.448588 8.161920 7.072054 5.364451 4.408250 4.100847 5.561706 6.585065 7.324264 3.076439 2.502758 0.000000 6.236386 5.436730 4.777635 3.353884 5.210618 6.421475 6.829281 6.625131 7.481590 7.787569 7.970483 5.531844 6.891608 2.137490 1.094040 5.683371 6.538726 7.425609 7.180856 7.858657 8.427169 8.146451 8.566974 7.892194 8.413163 8.801134 7.806209 6.121362 4.819048 5.127456 6.049298 6.725359 7.728774 2.505494 2.504061 1.775065 0.000000 5.179925 5.340357 4.237943 2.648547 4.881897 5.131310 6.874259 5.060465 7.799107 6.580805 7.741468 3.841904 7.546621 2.156346 1.092849 4.505584 6.668647 5.849688 5.595846 8.101892 8.742992 6.887266 7.295432 6.889882 8.120836 8.656999 7.373412 4.360857 3.144616 3.524428 6.764122 7.461189 8.491260 2.514381 3.073702 1.777999 1.774027 0.000000 C10H23O2PS2 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2803,-1.1662,-.7558;-1.7774,.2214,-.8667;.0103,.1649,.2528;.6928,1.5962,-.0486;-.1921,-.1204,1.7103;2.7782,-1.1478,.4001;-2.8563,-.9721,.117;4.0235,-.7079,-.3754;-4.3205,-.676,-.2311;2.9201,-2.5263,1.0367;-2.4717,-2.4203,-.1608;4.0102,.7526,-.8246;-4.8366,.6868,.2326;.2692,2.7903,.6928;.8949,3.9848,.0131;2.5517,-.4102,1.1729;-2.6723,-.7255,1.164;4.1716,-1.3723,-1.2347;4.8789,-.8743,.2908;-4.4752,-.7992,-1.3096;-4.9086,-1.4652,.2515;3.7712,-2.5207,1.726;3.1026,-3.2971,.2818;2.0252,-2.7979,1.6002;-2.6132,-2.6722,-1.2156;-3.1077,-3.0806,.4387;-1.4333,-2.6253,.1069;4.9386,1.0025,-1.3464;3.9148,1.4245,.034;3.1771,.9578,-1.5012;-4.3338,1.5114,-.2793;-4.6821,.8171,1.3086;-5.9084,.7773,.0337;.6067,2.683,1.7257;-.8227,2.8468,.6792;.5491,4.069,-1.0202;.6116,4.8953,.5495;1.9849,3.9072,.0158; 0.5941525 0.2722210 0.2095105 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= 492 RedAO= T EigKep= 1.43D-05 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 500 499 499 499 500 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1683.48181638176 -1683.48181638179 -0.000000000032 -1683.48181638 2 1.679233247513e+03 -7.062819712576e+03 2.157110548924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415053491 LenY= 1414795935 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 5.1672 239.94 0.0046 0.000 72 74 -0.29008 72 75 0.11636 73 74 0.60449 73 75 0.14447 -1683.29192506 2 Singlet-A 5.2121 237.88 0.0119 0.000 72 74 0.60584 72 75 -0.14877 73 74 0.28517 73 75 0.12274 3 Singlet-A 5.8380 212.38 0.0064 0.000 72 75 0.12616 73 74 -0.18995 73 75 0.50574 73 76 -0.39507 73 79 0.11019 4 Singlet-A 5.9415 208.67 0.0042 0.000 72 74 0.18398 72 75 0.54178 72 76 0.36671 73 75 -0.11828 5 Singlet-A 6.1423 201.85 0.0151 0.000 71 74 -0.21410 73 75 0.39347 73 76 0.51216 73 77 -0.11861 6 Singlet-A 6.1860 200.43 0.0188 0.000 71 74 0.19541 72 75 -0.35393 72 76 0.55401 7 Singlet-A 6.4407 192.50 0.1989 0.000 70 74 0.13433 71 74 0.50640 72 76 -0.17404 72 77 -0.31117 72 79 -0.11126 73 76 0.14035 73 77 0.10284 8 Singlet-A 6.5227 190.08 0.0422 0.000 73 77 0.58413 73 78 -0.29075 73 79 -0.12317 9 Singlet-A 6.5940 188.03 0.1665 0.000 70 74 0.10654 71 74 0.28786 72 77 0.55737 72 78 -0.18259 10 Singlet-A 6.6693 185.90 0.0670 0.000 70 74 0.65910 71 74 -0.12847 PT12208.600S 2024-09-19T11:36:41.000 -88.85501 -88.85455 -77.17907 -19.15825 -19.10057 -10.22996 -10.21331 -10.21259 -10.17109 -10.16883 -10.16099 -10.16070 -10.15950 -10.15410 -10.15130 -7.94204 -7.94164 -6.66256 -5.90551 -5.90518 -5.90198 -5.90164 -5.89631 -5.89574 -4.82465 -4.82383 -4.82308 -1.06513 -0.98473 -0.82783 -0.82371 -0.77576 -0.74765 -0.73928 -0.72174 -0.70621 -0.64114 -0.63194 -0.62847 -0.58538 -0.56602 -0.55488 -0.49945 -0.49294 -0.47335 -0.45663 -0.44354 -0.43715 -0.43584 -0.43255 -0.43011 -0.41851 -0.41296 -0.40560 -0.39158 -0.38737 -0.37616 -0.37521 -0.37148 -0.35822 -0.35163 -0.34925 -0.34772 -0.34501 -0.33821 -0.33321 -0.32513 -0.32371 -0.31393 -0.30545 -0.29486 -0.25816 -0.25621 -0.02574 -0.00176 0.00024 0.00956 0.01586 0.01718 0.02469 0.02814 0.03004 0.03621 0.03789 0.04247 0.04776 0.05193 0.05325 0.05791 0.06671 0.06678 0.07214 0.07343 0.07838 0.07876 0.08183 0.08419 0.08546 0.08866 0.09405 0.09767 0.09957 0.10465 0.11027 0.11341 0.11545 0.11847 0.12262 0.12409 0.12484 0.13112 0.13489 0.13914 0.14521 0.14820 0.15501 0.16048 0.16092 0.16323 0.16787 0.16821 0.17266 0.17950 0.18198 0.18546 0.18692 0.19068 0.19365 0.19482 0.19873 0.20281 0.20540 0.20897 0.21251 0.21477 0.21969 0.22320 0.22593 0.22790 0.23256 0.23528 0.23629 0.23969 0.24279 0.24547 0.25025 0.25606 0.26367 0.26744 0.27016 0.27094 0.27472 0.27818 0.28761 0.29456 0.29983 0.30669 0.30783 0.31071 0.31448 0.31910 0.32487 0.33070 0.33807 0.34911 0.35117 0.35323 0.36093 0.36388 0.37258 0.37940 0.38506 0.39222 0.39987 0.40908 0.41390 0.42269 0.42678 0.42872 0.43094 0.43520 0.44141 0.44824 0.45701 0.47051 0.47698 0.48466 0.49211 0.49946 0.51918 0.52358 0.52869 0.54136 0.54635 0.55728 0.56213 0.56539 0.57191 0.58018 0.58364 0.59153 0.59714 0.60694 0.61735 0.62084 0.63646 0.64430 0.64511 0.65203 0.66251 0.66255 0.66963 0.67396 0.68267 0.68540 0.68772 0.69519 0.69698 0.70019 0.70410 0.70859 0.71167 0.72740 0.73187 0.73974 0.74295 0.74618 0.75497 0.75914 0.76520 0.76552 0.77336 0.78161 0.79149 0.79350 0.80085 0.81922 0.83202 0.83593 0.85048 0.86611 0.87349 0.88145 0.89886 0.90177 0.92215 0.93402 0.94243 0.95569 0.96865 0.97574 0.98570 1.00524 1.02441 1.02956 1.04860 1.05567 1.06154 1.07166 1.07924 1.10222 1.10785 1.11356 1.13165 1.13876 1.14421 1.15825 1.17642 1.21175 1.22665 1.23310 1.24992 1.26113 1.26718 1.28165 1.31722 1.31938 1.36227 1.37248 1.39026 1.39839 1.40790 1.41653 1.46472 1.47092 1.47542 1.48692 1.49120 1.50098 1.51277 1.52670 1.54177 1.54231 1.54424 1.55867 1.56818 1.56918 1.57627 1.57881 1.58537 1.58647 1.58938 1.59533 1.60366 1.61000 1.61481 1.61805 1.62545 1.62646 1.63639 1.64010 1.64431 1.65182 1.66340 1.67279 1.69587 1.70391 1.70958 1.71801 1.72881 1.73598 1.75113 1.76117 1.76205 1.77095 1.78060 1.78754 1.79529 1.80020 1.80880 1.81736 1.83650 1.84589 1.85449 1.86433 1.87449 1.89245 1.90876 1.93581 1.94253 1.95947 1.97206 1.98670 2.01909 2.02958 2.03872 2.04485 2.05929 2.07208 2.09421 2.09609 2.10851 2.11399 2.12471 2.15626 2.16090 2.17434 2.18675 2.19431 2.20969 2.21960 2.24592 2.26455 2.27859 2.29710 2.31396 2.33947 2.36105 2.36694 2.38747 2.38952 2.41124 2.41761 2.46275 2.48142 2.48318 2.48831 2.49463 2.49612 2.50656 2.52714 2.52995 2.55125 2.55758 2.56081 2.56955 2.57500 2.58045 2.58885 2.59375 2.60509 2.61619 2.62354 2.63320 2.64147 2.64777 2.65228 2.65623 2.67129 2.67503 2.68390 2.68593 2.69534 2.69975 2.71851 2.72065 2.74955 2.75289 2.76153 2.80096 2.81192 2.81585 2.83175 2.85341 2.86428 2.87269 2.89005 2.90428 2.92101 2.93045 2.94016 2.94389 2.95326 2.97126 2.99621 3.02814 3.03357 3.08864 3.09766 3.15355 3.17493 3.26048 3.26853 3.27375 3.33965 3.43951 3.45540 3.56332 3.78407 3.78622 3.80797 3.81117 3.81293 3.81737 3.81923 3.82079 3.82266 3.82614 3.83593 3.83860 3.84072 3.98116 4.00722 4.01132 4.18174 4.18587 4.23270 4.32472 4.32779 5.05112 5.09608 5.13179 5.14703 5.23596 5.47590 7.22318 7.96197 7.98342 13.99391 14.01518 14.04971 17.38020 17.39509 17.44804 17.48767 17.51347 17.54846 23.78412 23.78940 23.85752 23.87903 23.88760 23.95918 23.96617 23.97262 23.98689 23.99434 49.90365 49.93154 163.35077 189.15792 189.17878 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 S S P O O 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 H H 0.201654 0.071534 -0.601326 -0.047165 -0.299491 0.420314 0.263401 -0.384094 -0.228685 -0.700560 -0.813930 -0.546947 -0.576572 -0.163245 -0.551862 0.218021 0.234454 0.169256 0.158705 0.171707 0.164790 0.160438 0.173049 0.174385 0.174055 0.157268 0.194605 0.152495 0.147103 0.160466 0.148471 0.148409 0.153475 0.200802 0.200688 0.164862 0.167739 0.161729 -0.00000 0.2591 0.8707 -0.0554 0.9102 -96.8393 -106.8249 -126.8183 1.1496 2.5231 2.5220 13.3215 3.3359 -16.6574 1.1496 2.5231 2.5220 -4.3060 38.7847 -5.3013 2.9129 -26.9012 11.2599 4.6350 5.8110 14.0139 0.9139 -4681.7200 -2036.3254 -584.9008 19.1109 14.9680 15.2413 30.6132 9.0250 6.3893 -1172.5257 -914.2841 -440.9872 -8.9226 3.3853 1.5434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Cadusafos CONF803 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1683.4818164 RMSD=5.559e-09 PG=C01 [X(C10H23O2P1S2)] 0 1.8804692781 -0.3921759713 -0.0253160936 0 -1.3156388463 -1.0084234489 -0.8574386743 0 -0.0889276033 0.2469920912 0.3136297947 0 -0.1373981984 1.6597630388 -0.4653366619 0 -0.4987234961 0.3288338914 1.7531219186 0 2.819558847 0.7736809132 1.1317151768 0 -1.8911590813 -2.2562255237 0.4339924659 0 3.8462040878 1.5798877825 0.3305840512 0 -3.165668258 -2.9253306349 -0.0960371205 0 3.4425685273 -0.0499673061 2.2538390779 0 -0.7936115889 -3.263419238 0.7554161007 0 3.2417636007 2.5920914465 -0.6414910904 0 -4.3797336122 -2.0041050456 -0.2220990344 0 -1.2647251065 2.578456965 -0.2649518545 0 -1.1468825294 3.665812068 -1.3062362357 0 2.0705405179 1.4505786249 1.5481592483 0 -2.130469716 -1.6619985012 1.317467875 0 4.5167296038 0.8928012205 -0.1986524113 0 4.4669231933 2.1083822302 1.0644822496 0 -2.9537662665 -3.4155126912 -1.0536082777 0 -3.3979535176 -3.7298263651 0.6114019592 0 3.9700683846 0.6179107772 2.9431383929 0 4.1664522632 -0.7719716354 1.863705042 0 2.6814915972 -0.5925547722 2.8182809749 0 -0.5142585961 -3.8407946393 -0.1304010936 0 -1.1590138212 -3.9594077747 1.5182664548 0 0.102316914 -2.7790987312 1.1485539571 0 4.0303482998 3.1479376857 -1.157000318 0 2.6116225537 3.3137536942 -0.1123055469 0 2.6233722902 2.1034079886 -1.39830836 0 -4.2281669112 -1.2268607144 -0.9755374851 0 -4.5946132967 -1.5091183986 0.7304946371 0 -5.2657499443 -2.5771287037 -0.5103233084 0 -1.2002218924 2.9746512472 0.7505474362 0 -2.199299988 2.0207975315 -0.370652166 0 -1.2069521821 3.2468219753 -2.3138212857 0 -1.9657473813 4.3798055367 -1.1774081069 0 -0.2007477109 4.2028438759 -1.2025804528 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H23O2PS2)] 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8805,-.3922,-.0253;-1.3156,-1.0084,-.8574;-.0889,.247,.3136;-.1374,1.6598,-.4653;-.4987,.3288,1.7531;2.8196,.7737,1.1317;-1.8912,-2.2562,.434;3.8462,1.5799,.3306;-3.1657,-2.9253,-.096;3.4426,-.05,2.2538;-.7936,-3.2634,.7554;3.2418,2.5921,-.6415;-4.3797,-2.0041,-.2221;-1.2647,2.5785,-.265;-1.1469,3.6658,-1.3062;2.0705,1.4506,1.5482;-2.1305,-1.662,1.3175;4.5167,.8928,-.1987;4.4669,2.1084,1.0645;-2.9538,-3.4155,-1.0536;-3.398,-3.7298,.6114;3.9701,.6179,2.9431;4.1665,-.772,1.8637;2.6815,-.5926,2.8183;-.5143,-3.8408,-.1304;-1.159,-3.9594,1.5183;.1023,-2.7791,1.1486;4.0303,3.1479,-1.157;2.6116,3.3138,-.1123;2.6234,2.1034,-1.3983;-4.2282,-1.2269,-.9755;-4.5946,-1.5091,.7305;-5.2657,-2.5771,-.5103;-1.2002,2.9747,.7505;-2.1993,2.0208,-.3707;-1.207,3.2468,-2.3138;-1.9657,4.3798,-1.1774;-.2007,4.2028,-1.2026; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cadusafos CONF803 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 32 32 31 16 16 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 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 906 A 816 A 816 1165 906 73 73 1543.0372698705 38 38 38 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 -0.0402701626 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.359657 0.000000 2.098081 2.110045 0.000000 2.911333 2.942994 1.614020 0.000000 3.056674 3.044772 1.498922 2.612180 0.000000 1.892045 4.922651 3.066913 3.475530 3.405148 0.000000 4.232118 1.885743 3.086847 4.383998 3.218930 5.644290 0.000000 2.807101 5.895369 4.154776 4.063122 4.739952 1.531594 6.902448 0.000000 5.646714 2.770717 4.438219 5.507258 4.595821 7.142339 1.533951 8.345379 0.000000 2.784207 5.765347 4.040305 4.809704 3.990989 1.525024 6.052113 2.553088 7.580134 0.000000 4.000536 2.821138 3.607595 5.114546 3.739874 5.430910 1.523930 6.720565 2.542819 5.524198 0.000000 3.337461 5.812079 4.183928 3.509843 4.984752 2.574711 7.142110 1.528017 8.473172 3.924759 7.247248 0.000000 6.467394 3.283857 4.874983 5.610749 4.940277 7.834457 2.585928 8.989801 1.529216 8.434295 3.924497 8.910002 0.000000 4.332936 3.635842 2.674506 1.467998 3.117721 4.678597 4.924946 5.241507 5.825272 5.950759 5.949001 4.522213 5.541208 0.000000 5.222345 4.698763 3.928303 2.398000 4.573315 5.480939 6.217143 5.653422 6.998803 6.895231 7.238056 4.566725 6.616241 1.510133 0.000000 2.430575 4.826987 2.763329 2.995483 2.810950 1.092083 5.538667 2.156894 7.019248 2.152227 5.572574 2.733017 7.528259 3.960237 4.838041 0.000000 4.416237 2.412743 2.969820 4.264367 2.610709 5.519948 1.091286 6.870546 2.160009 5.876580 2.160472 7.127110 2.747088 4.608148 6.019704 5.233531 0.000000 2.937870 6.169698 4.678844 4.724432 5.411308 2.159735 7.167820 1.096259 8.579505 2.838547 6.810590 2.170076 9.356264 6.022545 6.402565 3.057173 7.280857 0.000000 3.759015 6.844434 4.978386 4.872513 5.319649 2.121263 7.737734 1.096907 9.216373 2.668772 7.524958 2.155304 9.840284 5.902555 6.289730 2.531659 7.602984 1.753747 0.000000 5.793771 2.918223 4.846708 5.834074 5.284421 7.460313 2.164726 8.550416 1.096414 7.948535 2.821696 8.639777 2.171834 6.277142 7.312579 7.462687 3.061802 8.666073 9.490330 0.000000 6.277505 3.728212 5.182027 6.390482 5.116814 7.694788 2.115042 8.986086 1.096193 7.939251 2.649693 9.253228 2.153307 6.716628 7.964931 7.590688 2.526055 9.201472 9.805419 1.751672 0.000000 3.768079 6.710294 4.850499 5.438239 4.633552 2.151555 6.993601 2.786787 8.527009 1.095194 6.522538 4.156607 9.306605 6.445048 7.316425 2.499502 6.712478 3.200821 2.449024 8.954439 8.867218 0.000000 2.989710 6.124856 4.642120 5.464513 4.794566 2.176918 6.398574 2.825644 7.889077 1.094305 5.660199 4.295111 8.882906 6.727127 7.614065 3.071180 6.382926 2.673477 3.004243 8.136126 8.218114 1.770739 0.000000 2.961053 5.446183 3.827968 4.878649 3.478116 2.174895 5.418650 3.502099 6.937173 1.091895 4.844096 4.735599 7.816475 5.927417 7.057038 2.482109 5.152778 3.830962 3.682205 7.397077 7.188355 1.772356 1.774405 0.000000 4.199849 3.032016 4.133772 5.523617 4.575336 5.831009 2.173765 6.972083 2.805215 5.975906 1.093651 7.466655 4.280623 6.464371 7.624431 6.123511 3.074998 6.908142 7.850645 2.642797 2.979645 7.031066 5.941649 5.427578 0.000000 4.934192 3.791677 4.504446 6.045946 4.345130 6.195207 2.147677 7.559536 2.775239 6.082709 1.095381 8.182514 4.150315 6.777516 8.131540 6.300704 2.502426 7.661971 8.287048 3.183001 2.426512 7.020654 6.216081 5.270220 1.774227 0.000000 3.199562 3.028184 3.144980 4.729228 3.222731 4.472799 2.181271 5.804010 3.500017 4.452763 1.091701 6.473799 4.750588 5.707031 7.008807 4.682281 2.502355 5.897869 6.553192 3.820234 3.666648 5.451579 4.588812 3.771088 1.772876 1.766571 0.000000 4.293611 6.778249 5.248492 4.479193 6.076895 3.513022 8.173157 2.169239 9.475911 4.712314 8.248238 1.093883 9.906920 5.399802 5.205207 3.746967 8.198424 2.498127 2.491236 9.584750 10.276700 4.818278 4.950644 5.622594 8.399389 9.197874 7.474943 0.000000 3.778368 5.887259 4.108457 3.227605 4.697214 2.835982 7.183185 2.174082 8.503148 4.195680 7.457061 1.094491 8.784688 3.948422 3.959265 2.553690 7.020670 3.081866 2.505971 8.783088 9.287130 4.295193 4.797423 4.883899 7.807626 8.353164 6.708892 1.769651 0.000000 2.943629 5.048945 3.705885 2.947730 4.777877 2.864905 6.537945 2.181389 7.777989 4.318135 6.716930 1.092699 8.203574 4.077679 4.082206 3.068140 6.644753 2.547459 3.076368 7.853775 8.621016 4.782097 4.614069 5.005119 6.840019 7.718199 6.056492 1.768857 1.766035 0.000000 6.238193 2.923095 4.579028 5.032623 4.875912 7.623196 2.916843 8.647500 2.187973 8.405601 4.352004 8.396180 1.093047 4.875178 5.791539 7.294617 3.138081 9.031596 9.533631 2.533849 3.077738 9.272015 8.873435 7.908147 4.619526 4.806826 5.066981 9.347452 8.255003 7.629745 0.000000 6.614038 3.677486 4.853752 5.598088 4.604362 7.768018 2.820416 8.997182 2.175016 8.309392 4.186383 8.950479 1.094815 5.365384 6.543319 7.338437 2.537698 9.468321 9.762648 3.083787 2.525415 9.098012 8.864752 7.625001 4.777777 4.292767 4.883521 9.982022 8.712075 8.347542 1.767625 0.000000 7.488504 4.264353 5.954330 6.652313 6.024313 8.904855 3.518888 10.050653 2.168691 9.479554 4.698203 9.955693 1.093826 6.530580 7.521493 8.618639 3.742762 10.384337 10.915995 2.518594 2.464882 10.365086 9.892474 8.841764 4.931314 4.784470 5.622171 10.936728 9.844486 9.215975 1.765284 1.769378 0.000000 4.629055 4.296955 2.977582 2.082522 2.915065 4.598717 5.285799 5.252442 6.276103 5.741403 6.251310 4.670691 5.986932 1.091957 2.170462 3.695520 4.762907 6.157809 5.741560 6.867612 7.056869 6.090450 6.639088 5.662877 6.906296 6.976551 5.912754 5.570245 3.922966 4.471747 5.458986 5.623743 6.995754 0.000000 4.752496 3.192804 2.840475 2.095412 3.203922 5.385290 4.362950 6.101988 5.047124 6.557950 5.582736 5.477673 4.579978 1.093429 2.165404 4.715774 4.051848 6.812269 6.819517 5.530743 5.955743 7.142157 7.301693 6.389134 6.103716 6.357127 5.535741 6.379444 4.988332 4.931640 3.876786 4.405719 5.528431 1.779068 0.000000 5.292611 4.498886 4.141553 2.660751 5.055321 5.848157 6.188873 5.941880 6.844750 7.304135 7.209321 4.797544 6.481827 2.155902 1.092881 5.374322 6.175408 6.540328 6.700884 7.001871 7.875979 7.832518 7.904170 7.496618 7.448588 8.161920 7.072054 5.364451 4.408250 4.100847 5.561706 6.585065 7.324264 3.076439 2.502758 0.000000 6.236386 5.436730 4.777635 3.353884 5.210618 6.421475 6.829281 6.625131 7.481590 7.787569 7.970483 5.531844 6.891608 2.137490 1.094040 5.683371 6.538726 7.425609 7.180856 7.858657 8.427169 8.146451 8.566974 7.892194 8.413163 8.801134 7.806209 6.121362 4.819048 5.127456 6.049298 6.725359 7.728774 2.505494 2.504061 1.775065 0.000000 5.179925 5.340357 4.237943 2.648547 4.881897 5.131310 6.874259 5.060465 7.799107 6.580805 7.741468 3.841904 7.546621 2.156346 1.092849 4.505584 6.668647 5.849688 5.595846 8.101892 8.742992 6.887266 7.295432 6.889882 8.120836 8.656999 7.373412 4.360857 3.144616 3.524428 6.764122 7.461189 8.491260 2.514381 3.073702 1.777999 1.774027 0.000000 C10H23O2PS2 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 0 247.20956099999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;4;5;3;1;2;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2803,-1.1662,-.7558;-1.7774,.2214,-.8667;.0103,.1649,.2528;.6928,1.5962,-.0486;-.1921,-.1204,1.7103;2.7782,-1.1478,.4001;-2.8563,-.9721,.117;4.0235,-.7079,-.3754;-4.3205,-.676,-.2311;2.9201,-2.5263,1.0367;-2.4717,-2.4203,-.1608;4.0102,.7526,-.8246;-4.8366,.6868,.2326;.2692,2.7903,.6928;.8949,3.9848,.0131;2.5517,-.4102,1.1729;-2.6723,-.7255,1.164;4.1716,-1.3723,-1.2347;4.8789,-.8743,.2908;-4.4752,-.7992,-1.3096;-4.9086,-1.4652,.2515;3.7712,-2.5207,1.726;3.1026,-3.2971,.2818;2.0252,-2.7979,1.6002;-2.6132,-2.6722,-1.2156;-3.1077,-3.0806,.4387;-1.4333,-2.6253,.1069;4.9386,1.0025,-1.3464;3.9148,1.4245,.034;3.1771,.9578,-1.5012;-4.3338,1.5114,-.2793;-4.6821,.8171,1.3086;-5.9084,.7773,.0337;.6067,2.683,1.7257;-.8227,2.8468,.6792;.5491,4.069,-1.0202;.6116,4.8953,.5495;1.9849,3.9072,.0158; 0.5941525 0.2722210 0.2095105 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= 816 RedAO= T EigKep= 9.34D-06 NBF= 816 NBsUse= 816 1.00D-06 EigRej= -1.00D+00 NBFU= 816 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= 890 887 889 889 890 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1683.48764295621 -1683.55520592488 -0.067562968670 -1683.55315178494 0.002054139937 -1683.55710720633 -0.003955421395 -1683.55715949117 -0.000052284831 -1683.55717150078 -0.000012009612 -1683.55717243133 -0.000000930549 -1683.55717250937 -0.000000078045 -1683.55717252016 -0.000000010788 -1683.55717252063 -0.000000000470 -1683.55717252062 0.000000000008 -1683.55717252 11 1.678996556771e+03 -7.063212100598e+03 2.157664271549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413919939 LenY= 1413098197 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. PT10728.400S 2024-09-19T12:22:46.000 -88.85308 -88.85199 -77.16467 -19.15660 -19.09665 -10.22739 -10.21098 -10.21044 -10.16970 -10.16756 -10.15942 -10.15920 -10.15782 -10.15290 -10.15031 -7.93913 -7.93813 -6.64435 -5.90206 -5.90115 -5.89912 -5.89815 -5.89433 -5.89315 -4.80682 -4.80635 -4.80477 -1.05765 -0.97561 -0.82481 -0.82132 -0.77215 -0.74485 -0.73754 -0.71926 -0.70274 -0.63889 -0.63075 -0.62685 -0.58258 -0.56442 -0.55206 -0.49542 -0.48983 -0.47133 -0.45329 -0.44197 -0.43599 -0.43471 -0.43153 -0.42902 -0.41678 -0.41210 -0.40347 -0.39038 -0.38480 -0.37558 -0.37416 -0.37026 -0.35641 -0.35094 -0.34856 -0.34690 -0.34411 -0.33732 -0.33210 -0.32378 -0.32228 -0.31237 -0.30397 -0.29278 -0.25747 -0.25525 -0.02380 -0.00421 -0.00149 0.00894 0.01443 0.01555 0.02273 0.02718 0.02855 0.03485 0.03626 0.04130 0.04575 0.04881 0.05147 0.05668 0.06478 0.06526 0.07017 0.07147 0.07683 0.07710 0.07953 0.08171 0.08310 0.08625 0.09281 0.09507 0.09707 0.10174 0.10734 0.11075 0.11128 0.11526 0.11967 0.12053 0.12179 0.12823 0.13098 0.13659 0.14179 0.14524 0.15131 0.15561 0.15647 0.16042 0.16315 0.16440 0.16947 0.17471 0.17729 0.17913 0.18114 0.18560 0.18635 0.18914 0.19478 0.19720 0.19726 0.20226 0.20518 0.20819 0.21026 0.21241 0.21522 0.21855 0.22348 0.22550 0.22635 0.23034 0.23505 0.23728 0.24041 0.24823 0.25240 0.25599 0.25755 0.26033 0.26327 0.26780 0.27538 0.27889 0.28216 0.28675 0.29038 0.29419 0.29561 0.29734 0.30101 0.30404 0.31052 0.31425 0.32327 0.32526 0.32703 0.32784 0.33313 0.33387 0.33877 0.34121 0.34391 0.34647 0.35047 0.35413 0.36027 0.36256 0.36546 0.37023 0.37670 0.38092 0.38783 0.38859 0.39477 0.39952 0.40137 0.40920 0.41010 0.41782 0.42090 0.42724 0.43524 0.43663 0.43889 0.44715 0.44935 0.45212 0.45814 0.46340 0.46822 0.47131 0.47900 0.48414 0.49209 0.49832 0.50329 0.50654 0.51254 0.51506 0.52123 0.52339 0.52831 0.53414 0.53712 0.54417 0.54677 0.55261 0.55978 0.56346 0.57212 0.58131 0.58217 0.58674 0.58879 0.59993 0.60200 0.60381 0.60824 0.61285 0.61796 0.62308 0.62783 0.63034 0.63388 0.63783 0.64186 0.64559 0.64739 0.65631 0.66305 0.66698 0.66829 0.67110 0.68104 0.68475 0.68655 0.69173 0.69897 0.70090 0.70664 0.70786 0.71289 0.71850 0.72183 0.72444 0.73235 0.73828 0.74804 0.75462 0.75789 0.75885 0.76813 0.77647 0.78293 0.78457 0.79091 0.79620 0.80943 0.81344 0.82178 0.82391 0.83233 0.84453 0.84921 0.85373 0.85922 0.86290 0.86645 0.87427 0.88129 0.89150 0.90116 0.90572 0.91404 0.91555 0.92463 0.92735 0.93564 0.94662 0.95432 0.96367 0.97160 0.97882 0.98575 0.99193 0.99634 1.00149 1.01182 1.01502 1.02178 1.03572 1.04073 1.04605 1.05317 1.05408 1.06552 1.07077 1.07462 1.07547 1.09113 1.10096 1.10406 1.11051 1.11688 1.12175 1.12632 1.12763 1.13182 1.13717 1.14085 1.14694 1.14929 1.15581 1.15820 1.16049 1.16447 1.17067 1.17166 1.18007 1.18336 1.18720 1.18911 1.19931 1.20630 1.20952 1.21064 1.21599 1.21780 1.22656 1.23062 1.23184 1.23440 1.24458 1.24777 1.25741 1.26328 1.26435 1.26796 1.27027 1.27259 1.27889 1.28818 1.29764 1.30041 1.30864 1.31115 1.31540 1.32525 1.32631 1.33856 1.34589 1.35122 1.35604 1.36523 1.37241 1.37893 1.38715 1.39229 1.39363 1.40024 1.40088 1.41014 1.41542 1.42058 1.42655 1.43942 1.44037 1.44407 1.44952 1.45256 1.45832 1.47160 1.47775 1.48452 1.48511 1.49784 1.50474 1.50934 1.51104 1.51575 1.52428 1.53088 1.53558 1.53888 1.54480 1.54925 1.55975 1.57086 1.57747 1.58774 1.59474 1.60514 1.61082 1.62911 1.63129 1.63898 1.65107 1.66121 1.67565 1.68117 1.68877 1.70223 1.71290 1.72397 1.72893 1.75750 1.76801 1.78051 1.78823 1.78954 1.80069 1.80730 1.80996 1.84405 1.85294 1.86385 1.86617 1.87773 1.89130 1.89568 1.91550 1.92392 1.92662 1.94645 1.95267 1.95894 1.96732 1.96931 1.98488 1.99272 1.99840 2.00472 2.01241 2.03038 2.04176 2.05238 2.05782 2.06069 2.07061 2.07946 2.08723 2.09206 2.10095 2.11133 2.12541 2.13123 2.13871 2.14182 2.14763 2.15932 2.17312 2.18065 2.19395 2.19742 2.21002 2.21785 2.22144 2.22981 2.24089 2.24823 2.26260 2.27210 2.27898 2.33309 2.34773 2.35027 2.36079 2.37919 2.39107 2.41100 2.42408 2.42800 2.43730 2.46036 2.47964 2.48717 2.54196 2.55243 2.56945 2.60100 2.66278 2.67778 2.70508 2.70937 2.72096 2.72443 2.73395 2.74890 2.77014 2.78944 2.81292 2.83060 2.83782 2.87508 2.87691 2.88000 2.88806 2.89260 2.89795 2.90524 2.91090 2.93855 2.94885 2.95357 2.97247 2.97349 2.99184 3.00120 3.00462 3.01104 3.01833 3.02979 3.06921 3.08355 3.10255 3.10839 3.11033 3.11724 3.12671 3.13699 3.13988 3.14715 3.15517 3.16587 3.16851 3.17500 3.17899 3.18879 3.19338 3.20729 3.21128 3.21826 3.22711 3.22921 3.24566 3.25641 3.25862 3.27295 3.28722 3.29459 3.30268 3.30652 3.32178 3.33130 3.34103 3.34787 3.35331 3.36489 3.37358 3.37565 3.38379 3.39398 3.39804 3.44216 3.45642 3.48794 3.49536 3.52354 3.53629 3.55091 3.55581 3.58719 3.59162 3.59914 3.61453 3.62921 3.64504 3.65438 3.65525 3.67033 3.68400 3.68775 3.69160 3.70120 3.71356 3.72571 3.73272 3.76374 3.77355 3.77841 3.79482 3.84029 3.84705 3.87925 3.88695 3.90152 3.90397 3.91630 3.94193 3.95248 3.96335 3.99813 3.99878 4.09084 4.10003 4.11041 4.13137 4.13999 4.14502 4.16404 4.16929 4.20733 4.21788 4.23273 4.25111 4.30019 4.30411 4.31132 4.31364 4.31874 4.32975 4.33816 4.33873 4.34459 4.34664 4.35147 4.35227 4.35814 4.36361 4.38049 4.38241 4.40126 4.40620 4.41514 4.42264 4.42969 4.43483 4.44867 4.45320 4.47393 4.48478 4.49912 4.51201 4.51908 4.52221 4.53002 4.53545 4.54606 4.55565 4.56139 4.57625 4.59577 4.60076 4.61188 4.61780 4.62623 4.63247 4.64316 4.66283 4.67311 4.68922 4.69181 4.70420 4.71417 4.71924 4.73439 4.74804 4.77130 4.78652 4.79218 4.80513 4.82109 4.83712 4.85085 4.88886 4.90215 4.90940 4.91955 5.01488 5.03327 5.07499 5.08816 5.10773 5.11261 5.11612 5.17033 5.19555 5.20509 5.25776 5.27400 5.28009 5.32980 5.33611 5.34644 5.37203 5.42235 5.44413 5.47817 5.49487 5.50609 5.54408 5.55232 5.55674 5.56097 5.60327 5.63812 5.65720 5.71652 5.73189 5.75332 5.75748 5.76212 5.76278 5.77533 5.78862 5.79384 5.79604 5.79925 5.82270 5.82561 5.82668 5.83397 5.85310 5.87760 6.02458 6.20155 6.37782 7.14680 7.14789 7.18872 7.19793 7.21291 7.21715 7.21858 7.22310 7.25621 7.26943 7.34063 7.34576 7.35150 7.36201 7.38017 7.39533 7.42635 7.43312 7.52323 7.52352 7.66117 7.66343 7.71470 7.72122 7.74939 7.75743 7.76632 7.78965 7.79078 7.88986 7.92938 7.93616 7.95773 8.02310 8.02804 8.05660 8.06249 8.08625 8.09083 8.10437 8.16632 8.17747 8.22200 8.25114 8.25832 8.26661 8.31178 8.32469 8.39420 8.44450 8.45471 8.60704 8.62183 14.15707 14.27099 14.29501 14.40034 14.40633 14.42973 14.44983 14.49366 14.50931 14.52760 14.74216 14.90741 15.05243 17.55816 17.56827 17.83062 17.86016 17.94175 17.97015 24.18151 24.18579 24.23875 24.33703 24.34601 24.46806 24.47021 24.51418 24.51484 24.52371 50.10066 50.18203 164.13945 189.43329 189.44684 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 S S P O O 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 H H -0.505639 -0.579296 0.872872 -0.351297 -0.596589 -0.162753 -0.271161 0.087055 0.090166 -0.409572 -0.446008 -0.610998 -0.541599 0.083299 -0.545510 0.190374 0.210148 0.162758 0.153031 0.169567 0.154076 0.165255 0.171756 0.155728 0.174733 0.166384 0.181370 0.147572 0.167124 0.178154 0.170449 0.161254 0.146309 0.178312 0.196302 0.160606 0.162172 0.163598 -0.00000 0.2937 0.8772 -0.1973 0.9459 -96.5445 -106.5399 -125.8578 1.2003 2.4435 2.3207 13.1029 3.1075 -16.2104 1.2003 2.4435 2.3207 -3.9980 38.0826 -4.6980 3.2500 -26.3440 10.8487 4.2790 5.5652 13.2881 1.0154 -4682.5195 -2040.2052 -580.7771 18.8033 15.1516 14.5982 29.3001 8.7832 6.0244 -1172.3654 -912.7797 -440.8149 -8.1403 3.4150 1.5614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Cadusafos CONF803 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1683.5571725 RMSD=7.068e-09 Dipole=-0.0512815,0.3123933,-0.1956359 Quadrupole=5.4278611,5.4795717,-10.9074328,4.3942377,4.3082749,-1.6486757 PG=C01 [X(C10H23O2P1S2)] 0 1.8804692781 -0.3921759713 -0.0253160936 0 -1.3156388463 -1.0084234489 -0.8574386743 0 -0.0889276033 0.2469920912 0.3136297947 0 -0.1373981984 1.6597630388 -0.4653366619 0 -0.4987234961 0.3288338914 1.7531219186 0 2.819558847 0.7736809132 1.1317151768 0 -1.8911590813 -2.2562255237 0.4339924659 0 3.8462040878 1.5798877825 0.3305840512 0 -3.165668258 -2.9253306349 -0.0960371205 0 3.4425685273 -0.0499673061 2.2538390779 0 -0.7936115889 -3.263419238 0.7554161007 0 3.2417636007 2.5920914465 -0.6414910904 0 -4.3797336122 -2.0041050456 -0.2220990344 0 -1.2647251065 2.578456965 -0.2649518545 0 -1.1468825294 3.665812068 -1.3062362357 0 2.0705405179 1.4505786249 1.5481592483 0 -2.130469716 -1.6619985012 1.317467875 0 4.5167296038 0.8928012205 -0.1986524113 0 4.4669231933 2.1083822302 1.0644822496 0 -2.9537662665 -3.4155126912 -1.0536082777 0 -3.3979535176 -3.7298263651 0.6114019592 0 3.9700683846 0.6179107772 2.9431383929 0 4.1664522632 -0.7719716354 1.863705042 0 2.6814915972 -0.5925547722 2.8182809749 0 -0.5142585961 -3.8407946393 -0.1304010936 0 -1.1590138212 -3.9594077747 1.5182664548 0 0.102316914 -2.7790987312 1.1485539571 0 4.0303482998 3.1479376857 -1.157000318 0 2.6116225537 3.3137536942 -0.1123055469 0 2.6233722902 2.1034079886 -1.39830836 0 -4.2281669112 -1.2268607144 -0.9755374851 0 -4.5946132967 -1.5091183986 0.7304946371 0 -5.2657499443 -2.5771287037 -0.5103233084 0 -1.2002218924 2.9746512472 0.7505474362 0 -2.199299988 2.0207975315 -0.370652166 0 -1.2069521821 3.2468219753 -2.3138212857 0 -1.9657473813 4.3798055367 -1.1774081069 0 -0.2007477109 4.2028438759 -1.2025804528