Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization Fenamiphos CONF304 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 566 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H22NO3PS)] C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 281.1827609999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6142,-1.27,.1811;1.9383,.9877,.1602;.5735,1.4651,-.5855;2.8915,1.8764,-.7612;1.9739,1.2536,1.6183;2.2238,-.5808,-.2124;2.1741,-1.7096,.7178;3.3794,-2.6076,.4856;.8671,-2.4788,.5914;-.6121,.8083,-.3424;-2.423,-.5264,-1.2231;-1.1997,.1092,-1.386;4.2984,1.944,-.4609;-1.2284,.8677,.894;-3.0528,-.4655,.0319;-2.4445,.2242,1.0752;-3.0531,-1.2539,-2.3709;4.6286,3.1856,.3293;-5.1227,-.894,1.8653;2.2411,-1.2968,1.7249;2.2245,-.8351,-1.193;3.3808,-3.4406,1.1897;3.3712,-3.0276,-.523;4.3124,-2.0579,.6153;.7383,-2.8721,-.4197;.0094,-1.8448,.8197;.8481,-3.3244,1.2809;-.7033,.071,-2.3487;4.6263,1.0461,.0701;4.8073,1.9498,-1.4247;-.7858,1.4188,1.7131;-2.9091,.2834,2.0494;-4.0186,-.8182,-2.6396;-2.4179,-1.2169,-3.2546;-3.2319,-2.3062,-2.1372;5.7072,3.2369,.4838;4.3257,4.0884,-.2017;4.1507,3.1804,1.3088;-6.1061,-1.3457,1.9903;-5.2176,.1779,2.0336;-4.4525,-1.3291,2.6053; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491525/Gau-3761778.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491525/" 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 Fenamiphos CONF304 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7628 1.7991 1.6268 1.596 1.4825 1.6373 1.377 1.4401 1.4635 1.013 1.5209 1.5218 1.0905 1.0908 1.0926 1.0906 1.0925 1.0908 1.0913 1.3868 1.3827 1.3881 1.4055 1.4979 1.0838 1.5083 1.0935 1.0899 1.3878 1.0818 1.3908 1.0809 1.0927 1.089 1.0926 1.0907 1.0903 1.0899 1.0894 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5475 94.187 114.732 108.8453 116.9742 107.3309 113.046 120.0963 119.2862 126.0362 117.4514 114.9365 109.357 111.4814 107.0364 111.6848 108.41 108.7124 110.6929 111.2213 111.2364 107.5973 107.8843 108.0572 111.1084 111.3548 110.7422 108.0743 107.6828 107.7237 118.1882 121.408 120.38 118.6747 120.2135 121.1111 121.0575 119.4841 119.4517 111.2118 110.8371 105.7857 110.8474 110.8941 107.0742 119.1685 121.1018 119.7226 116.9195 123.3824 119.6924 121.0169 117.9656 121.0149 111.4976 111.0936 111.8832 107.5876 106.981 107.5656 109.2355 111.4471 111.7713 107.7475 107.8461 108.6474 106.0191 112.0206 112.2522 108.1605 108.1752 109.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -176.9465 2.1794 178.0557 60.2867 -64.0326 168.351 -69.3421 58.4381 174.347 53.8189 -74.4221 -113.0106 51.8888 146.1927 -48.9078 15.7168 -179.3838 -114.4479 67.3196 -97.7527 26.0391 141.765 -135.4372 100.5673 -18.1951 59.3333 -64.6622 176.5754 178.2226 -62.2162 58.2903 -57.9015 61.6598 -177.8338 61.8493 -178.5895 -58.083 59.6645 -60.8673 179.2918 -63.0062 176.4621 56.6212 177.4213 56.8896 -62.9513 -177.2236 1.8306 1.0277 -179.9181 177.9038 -1.1265 -0.2903 -179.3206 -0.8895 -179.944 178.8094 -0.2451 179.1983 0.0386 -0.4978 -179.6575 -118.4238 1.5766 121.81 61.2677 -178.7319 -58.4985 -176.4273 -57.4843 64.3062 59.7868 178.7299 -59.4797 -59.0074 59.9357 -178.2739 -0.5627 -179.9819 178.4812 -0.938 -178.4151 0.9864 0.6877 -179.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 585 A 566 A 888 585 1833.9091809489 41 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= 566 RedAO= T EigKep= 1.42D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.05D-07 NBFU= 565 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00319 0.00491 0.00492 0.00637 0.00659 0.00830 0.01222 0.01533 0.01689 0.01878 0.01965 0.02118 0.02160 0.02251 0.02258 0.02267 0.02286 0.02338 0.02373 0.02860 0.03431 0.04133 0.04686 0.05134 0.05419 0.05589 0.05637 0.05698 0.05705 0.05715 0.05933 0.06253 0.07222 0.07229 0.09582 0.10444 0.10520 0.11306 0.12693 0.13788 0.14115 0.15112 0.15526 0.15726 0.15902 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16018 0.16037 0.16064 0.16083 0.16195 0.16649 0.17543 0.18209 0.18385 0.20667 0.21851 0.22144 0.22460 0.22896 0.24067 0.24400 0.24680 0.25041 0.25373 0.27551 0.28525 0.29341 0.30392 0.30924 0.31578 0.32788 0.34353 0.34499 0.34514 0.34520 0.34590 0.34683 0.34725 0.34742 0.34750 0.34770 0.34774 0.34811 0.34868 0.34890 0.34937 0.34939 0.34966 0.35525 0.35684 0.35749 0.36400 0.36977 0.39083 0.42484 0.42975 0.45329 0.45493 0.46193 0.47413 0.48005 0.48118 0.49043 0.50625 0.52666 0.55210 0.81921 -1.15781386e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.38038 3.44390 3.08955 3.02793 2.81784 3.10428 2.64744 2.76925 2.79830 1.91727 2.88777 2.89077 2.06296 2.06655 2.07077 2.06570 2.06926 2.06349 2.06775 2.62536 2.61905 2.63518 2.67297 2.84581 2.04846 2.85969 2.06601 2.06099 2.63405 2.04633 2.64416 2.04320 2.07004 2.06226 2.07039 2.06831 2.06563 2.06424 2.06287 2.06177 2.06180 1.80858 1.65498 1.99925 1.91458 2.03836 1.87114 1.96054 2.09181 2.09312 2.19354 2.03127 2.00864 1.89953 1.94906 1.85183 1.95570 1.90114 1.90320 1.92761 1.93098 1.93558 1.88356 1.89361 1.89108 1.93124 1.93965 1.92430 1.88955 1.88631 1.89132 2.06388 2.10652 2.11266 2.06637 2.09290 2.12384 2.11026 2.07688 2.09597 1.92606 1.91091 1.82980 1.95164 1.95045 1.89066 2.07411 2.09954 2.10948 2.04729 2.14341 2.09249 2.11034 2.06314 2.10970 1.94539 1.93476 1.94262 1.88432 1.86894 1.88495 1.90800 1.93140 1.93701 1.89202 1.89401 1.90047 1.83655 1.94607 1.94574 1.90119 1.90144 1.92970 3.12920 -0.01250 -3.13660 1.08810 -1.07798 2.86026 -1.28667 0.93663 3.03888 0.93328 -1.28346 -1.92080 0.86929 2.58577 -0.90733 0.32399 3.11408 -1.82217 1.33555 -1.74602 0.40934 2.43441 -2.44278 1.67226 -0.39941 1.04634 -1.12180 3.08971 3.11242 -1.08642 1.01252 -1.00656 1.07779 -3.10645 1.10071 -3.09812 -0.99918 1.05089 -1.04899 3.13671 -1.08538 3.09792 1.00043 3.09172 0.99184 -1.10565 -3.13853 0.01594 -0.01312 3.14135 3.13954 -0.01335 0.01452 -3.13836 -0.00060 3.12797 -3.12872 -0.00014 -3.12921 0.01249 -0.00135 3.14035 -2.11471 -0.01523 2.08318 1.04082 3.14029 -1.04448 -3.08483 -1.00221 1.10980 1.06681 -3.13376 -1.02174 -1.05604 1.02659 3.13860 -0.00239 3.13641 -3.13262 0.00617 3.13058 -0.00814 -0.01112 3.13334 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 -0.00001 -0.00006 -0.00003 -0.00003 0.00021 0.00002 0.00022 0.00003 0.00020 0.00001 -0.00006 -0.00007 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00017 0.00017 0.00015 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00008 -0.00006 -0.00007 -0.00006 -0.00005 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 0.00007 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00009 -0.00007 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00003 0.00013 0.00015 0.00005 0.00006 0.00005 -0.00015 -0.00012 -0.00015 -0.00011 -0.00010 -0.00009 0.00005 -0.00013 0.00003 -0.00016 0.00001 -0.00018 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 0.00035 0.00034 0.00035 0.00053 0.00052 0.00052 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00007 -0.00009 -0.00008 -0.00004 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00001 0.00006 0.00005 0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00004 0.00001 -0.00003 -0.00004 -0.00000 -0.00002 0.00002 3.38033 3.44385 3.08962 3.02793 2.81783 3.10430 2.64747 2.76930 2.79830 1.91727 2.88780 2.89075 2.06297 2.06656 2.07078 2.06571 2.06927 2.06350 2.06777 2.62536 2.61907 2.63520 2.67301 2.84581 2.04847 2.85967 2.06601 2.06100 2.63405 2.04633 2.64419 2.04320 2.07005 2.06227 2.07040 2.06833 2.06564 2.06425 2.06288 2.06178 2.06181 1.80860 1.65501 1.99921 1.91459 2.03838 1.87112 1.96053 2.09172 2.09305 2.19352 2.03128 2.00861 1.89955 1.94906 1.85184 1.95570 1.90112 1.90319 1.92762 1.93099 1.93558 1.88356 1.89360 1.89106 1.93126 1.93967 1.92430 1.88953 1.88629 1.89130 2.06389 2.10654 2.11264 2.06638 2.09289 2.12384 2.11028 2.07689 2.09594 1.92607 1.91089 1.82980 1.95166 1.95046 1.89064 2.07412 2.09955 2.10946 2.04730 2.14343 2.09245 2.11036 2.06312 2.10970 1.94541 1.93477 1.94263 1.88431 1.86893 1.88493 1.90799 1.93142 1.93703 1.89200 1.89399 1.90047 1.83657 1.94609 1.94578 1.90116 1.90141 1.92967 3.12933 -0.01235 -3.13655 1.08815 -1.07793 2.86011 -1.28679 0.93648 3.03877 0.93318 -1.28355 -1.92075 0.86916 2.58579 -0.90749 0.32399 3.11390 -1.82220 1.33549 -1.74605 0.40933 2.43437 -2.44243 1.67260 -0.39906 1.04687 -1.12129 3.09023 3.11236 -1.08646 1.01247 -1.00660 1.07776 -3.10649 1.10065 -3.09818 -0.99924 1.05085 -1.04905 3.13665 -1.08546 3.09783 1.00035 3.09168 0.99179 -1.10569 -3.13860 0.01590 -0.01315 3.14134 3.13959 -0.01330 0.01455 -3.13835 -0.00060 3.12795 -3.12870 -0.00015 -3.12917 0.01250 -0.00132 3.14036 -2.11466 -0.01517 2.08323 1.04088 3.14036 -1.04442 -3.08483 -1.00223 1.10982 1.06681 -3.13377 -1.02172 -1.05603 1.02658 3.13862 -0.00239 3.13636 -3.13261 0.00614 3.13054 -0.00814 -0.01114 3.13337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001217 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.016777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7888 1.8224 1.6349 1.6023 1.4911 1.6427 1.401 1.4654 1.4808 1.0146 1.5281 1.5297 1.0917 1.0936 1.0958 1.0931 1.095 1.092 1.0942 1.3893 1.3859 1.3945 1.4145 1.5059 1.084 1.5133 1.0933 1.0906 1.3939 1.0829 1.3992 1.0812 1.0954 1.0913 1.0956 1.0945 1.0931 1.0923 1.0916 1.091 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.6238 94.8234 114.5484 109.6974 116.7892 107.2082 112.3304 119.852 119.9268 125.6807 116.3834 115.0869 108.8351 111.6729 106.1021 112.0534 108.9271 109.0451 110.4437 110.6369 110.9005 107.9201 108.4958 108.3507 110.6517 111.1338 110.254 108.2631 108.0778 108.3646 118.2518 120.6948 121.0468 118.3941 119.9141 121.6871 120.9089 118.9967 120.0902 110.3548 109.4873 104.84 111.8207 111.7525 108.3268 118.8375 120.2948 120.8645 117.3009 122.8084 119.8907 120.9137 118.2093 120.8768 111.4629 110.8535 111.3037 107.9636 107.0824 107.9997 109.3204 110.6609 110.9823 108.4046 108.5188 108.8891 105.2264 111.5016 111.4825 108.9299 108.9444 110.5635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 179.2897 -0.7164 -179.7138 62.3434 -61.7636 163.8811 -73.7207 53.6652 174.115 53.4729 -73.5367 -110.0537 49.8068 148.1535 -51.9859 18.563 178.4235 -104.4024 76.5214 -100.0398 23.4532 139.4815 -139.9609 95.8137 -22.8843 59.9508 -64.2747 177.0274 178.3283 -62.2472 58.0133 -57.6717 61.7528 -177.9867 63.0662 -177.5093 -57.2488 60.2117 -60.1026 179.72 -62.1879 177.4978 57.3205 177.1426 56.8283 -63.3491 -179.8247 0.9131 -0.7519 179.9859 179.8821 -0.7647 0.832 -179.8149 -0.0346 179.2195 -179.2624 -0.0083 -179.2905 0.7155 -0.0771 179.9289 -121.1637 -0.8728 119.3574 59.6346 179.9256 -59.8443 -176.7478 -57.4224 63.5871 61.1235 -179.551 -58.5416 -60.5064 58.819 179.8285 -0.1368 179.7028 -179.4861 0.3535 179.3691 -0.4662 -0.6373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0432694093 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 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10.712415 0.000000 10.546659 3.959151 4.613895 2.687426 4.173761 5.137708 6.311671 6.904350 7.490805 5.993527 8.271707 6.918505 2.156886 6.638098 8.759827 8.028550 9.357665 1.093085 11.051267 6.137640 5.454455 7.833870 7.278527 6.332318 7.853453 7.388145 8.359757 6.723627 3.076835 2.510753 6.229852 8.646875 10.053855 9.048607 10.015712 1.774324 0.000000 10.012189 3.352824 4.410344 2.740317 2.981893 4.530787 5.392238 6.043441 6.630535 5.642713 7.994939 6.741243 2.160346 6.020681 8.269330 7.383326 9.213548 1.092349 10.314124 4.956914 5.146866 6.827065 6.652810 5.462110 7.206535 6.525362 7.356643 6.761172 2.515897 3.076089 5.453654 7.867880 9.981287 9.065003 9.739477 1.775000 1.777967 0.000000 2.357516 8.597712 7.748474 9.999291 8.571899 8.566151 8.192764 9.406804 6.882177 6.380006 5.002063 6.177661 11.251702 5.501620 3.767939 4.115314 5.388994 11.918192 1.091622 8.253680 8.779028 9.408631 9.588029 10.316687 7.011700 6.024012 6.866268 7.128224 11.158764 11.918316 6.051072 3.604731 5.180532 6.479769 5.173504 12.898898 12.138176 11.397167 0.000000 2.443197 7.552749 6.584265 8.881809 7.464466 7.829413 7.677687 9.052652 6.578617 5.289409 4.421123 5.355872 10.168496 4.260563 3.066518 2.967497 5.202643 10.687161 1.091042 7.643552 8.114729 9.208836 9.316676 9.846473 6.823624 5.568421 6.775104 6.382723 10.191243 10.876431 4.683515 2.305268 5.024897 6.234933 5.322102 11.701887 10.817808 10.132389 1.776165 0.000000 2.442955 7.198718 6.564408 8.685536 7.010980 7.192005 6.724427 7.983115 5.514405 5.271194 4.410231 5.339345 9.847269 4.252043 3.061090 2.967764 5.189062 10.470388 1.091058 6.655379 7.548766 7.964423 8.303163 8.838115 5.855683 4.611557 5.469007 6.361370 9.679686 10.589136 4.675460 2.321950 5.316862 6.220280 5.002331 11.410934 10.778799 9.889653 1.776339 1.793604 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7776,-.0035,-.0475;2.1465,-.4238,-.1369;1.0035,-1.3573,.5667;3.3454,-.9669,.7771;2.2836,-.6161,-1.6092;1.902,1.1496,.267;1.4385,2.215,-.6512;2.2129,3.4974,-.3496;-.0743,2.4222,-.5584;-.3525,-1.0582,.381;-2.3952,-.1414,1.304;-1.0431,-.4597,1.4274;4.7225,-.5488,.5009;-.9893,-1.3706,-.8096;-3.0485,-.4419,.086;-2.3402,-1.0578,-.9517;-3.1178,.5222,2.4465;5.4562,-1.6273,-.2663;-5.2239,-.526,-1.7354;1.6908,1.8776,-1.6583;1.7754,1.3473,1.254;1.9116,4.2954,-1.034;2.0139,3.8373,.6729;3.289,3.3374,-.4559;-.3627,2.7127,.4572;-.6134,1.5091,-.8193;-.3904,3.2163,-1.2415;-.5122,-.23,2.3441;4.7136,.4007,-.0409;5.1652,-.3792,1.4831;-.4399,-1.8397,-1.6163;-2.8257,-1.3015,-1.8866;-3.9681,-.079,2.7862;-2.4489,.6694,3.2961;-3.5126,1.5011,2.1529;6.4973,-1.323,-.4127;5.4467,-2.5693,.2882;5.0009,-1.789,-1.246;-6.2778,-.2646,-1.8472;-5.1109,-1.6036,-1.8634;-4.6439,.012,-2.4867; 0.5977159 0.1561843 0.1456851 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 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= 566 RedAO= T EigKep= 1.50D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.14D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 -9.05329909e-02 1.56144830e+00 6.97013153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007694912 -0.006255124 -0.004101778 -0.001371029 -0.002051896 -0.006336746 0.008107849 0.007353080 -0.003011097 -0.004481581 0.000957119 -0.003265438 0.000906139 0.000522940 0.008325475 0.001813554 0.003418430 -0.002033406 0.000233913 -0.004565857 0.005123983 0.003859319 -0.002262702 0.000358188 -0.004884383 -0.001386649 0.000511855 -0.009400961 -0.004887805 0.000826419 0.000199732 -0.001262224 -0.002941263 0.001883812 0.000448256 -0.004234329 0.012695865 0.000201805 0.000103486 0.000186578 0.003366123 0.004264444 0.001628899 0.000986987 -0.000116373 -0.001360727 0.001066158 0.005850782 0.000189741 -0.001526215 -0.004228098 0.001341281 0.003290605 0.002324080 -0.002914149 0.001194819 0.007577103 -0.000035919 0.001610654 0.000528328 -0.000404453 0.001217820 -0.001447692 -0.000547997 -0.001535783 0.001391017 -0.000687618 -0.000368253 -0.002259262 0.001334246 0.001562464 0.000089601 0.000279461 -0.000135834 -0.002083379 -0.000799376 0.001649368 -0.000231205 0.000661119 -0.001541214 0.001442214 0.001295494 0.000597734 0.000264710 -0.002000258 -0.001347885 0.000499372 -0.000657676 0.000184504 -0.001707247 0.001848723 0.000206191 -0.000423946 -0.000300691 0.000067947 0.000222058 -0.001837007 0.000781262 -0.000177192 0.001279078 0.000297510 -0.001366625 -0.000314215 -0.001813278 0.000847189 0.002794676 -0.000246127 0.000188669 -0.001462349 0.001029948 -0.001678747 -0.001639489 -0.000728738 0.001143350 -0.001599889 -0.001191153 -0.000614647 0.000232681 0.001903086 -0.000369799 0.001622516 -0.000808068 0.000745948 0.012695865 0.002960960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1529.03110982444 -1529.03111124504 -0.000001420603 -1529.03111123544 0.000000009608 -1529.03111126303 -0.000000027598 -1529.03111126346 -0.000000000422 -1529.03111126348 -0.000000000028 -1529.03111126344 0.000000000043 -1529.03111126342 0.000000000025 -1529.03111126 8 1.524455526437e+03 -7.261555582263e+03 2.377239133680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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) PT73872.700S 2024-09-20T18:00:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.586118 0.686537 -0.147533 -0.165653 -0.397695 -0.488773 -0.143971 -0.516634 -0.486142 -0.324256 0.152273 0.081855 -0.208449 -0.163568 0.152944 0.047260 -0.417992 -0.480847 -0.544178 0.190483 0.325210 0.155538 0.153820 0.151546 0.151072 0.179504 0.152857 0.150415 0.194787 0.185154 0.176494 0.170412 0.186538 0.160744 0.176507 0.159205 0.160854 0.160998 0.203833 0.203110 0.201859 -0.00000 -88.85392 -77.18984 -19.16322 -19.15388 -19.09163 -14.32061 -10.23889 -10.23028 -10.21092 -10.21036 -10.19390 -10.19250 -10.18173 -10.17832 -10.17770 -10.16490 -10.15830 -10.15534 -10.15148 -7.93986 -6.67065 -5.90383 -5.89972 -5.89397 -4.83328 -4.83272 -4.83092 -1.09462 -1.04593 -0.98175 -0.90983 -0.87468 -0.80344 -0.78142 -0.77366 -0.75933 -0.73928 -0.69430 -0.68494 -0.66914 -0.64215 -0.61012 -0.60564 -0.59304 -0.57246 -0.54005 -0.52235 -0.49792 -0.48652 -0.47969 -0.46872 -0.45495 -0.44756 -0.44470 -0.43551 -0.43093 -0.42432 -0.41997 -0.41826 -0.41107 -0.40828 -0.39886 -0.38940 -0.38415 -0.38177 -0.37676 -0.37557 -0.36713 -0.35997 -0.34823 -0.34639 -0.34316 -0.33841 -0.32734 -0.32089 -0.30831 -0.30485 -0.28676 -0.26457 -0.25744 -0.21423 -0.02043 -0.01549 0.00022 0.00504 0.01224 0.02200 0.02271 0.02318 0.03560 0.03714 0.04097 0.04285 0.04746 0.05058 0.05407 0.05475 0.05971 0.06400 0.06723 0.07125 0.07397 0.07682 0.07964 0.08345 0.08507 0.08792 0.08960 0.09526 0.09758 0.09957 0.10459 0.10771 0.11159 0.11383 0.11951 0.12192 0.12229 0.12297 0.13072 0.13262 0.13695 0.13950 0.14304 0.14721 0.14805 0.15013 0.15317 0.15886 0.15940 0.16509 0.16590 0.17207 0.17394 0.17738 0.18063 0.18250 0.18721 0.18856 0.19201 0.19327 0.19701 0.19896 0.20157 0.20634 0.20763 0.21135 0.21465 0.21737 0.22063 0.22230 0.22742 0.22869 0.23096 0.23669 0.24118 0.24455 0.24770 0.24990 0.25294 0.25556 0.26019 0.26397 0.26481 0.27197 0.27330 0.27658 0.28109 0.28504 0.28744 0.29335 0.29692 0.29930 0.30110 0.30538 0.30644 0.31018 0.31584 0.32042 0.32536 0.32726 0.33280 0.33584 0.34038 0.34330 0.35156 0.35728 0.36020 0.36393 0.37065 0.37534 0.37828 0.38722 0.39098 0.39508 0.39952 0.40981 0.41347 0.41818 0.42235 0.43735 0.43774 0.44588 0.45295 0.45955 0.47218 0.47357 0.48423 0.48662 0.49672 0.50995 0.51639 0.52135 0.52895 0.53050 0.53888 0.55108 0.55565 0.55909 0.56543 0.56926 0.57483 0.58216 0.59643 0.59833 0.60364 0.60668 0.61228 0.62021 0.63075 0.63217 0.63620 0.64375 0.64996 0.65455 0.65876 0.66445 0.67069 0.67580 0.67970 0.68470 0.68966 0.69320 0.69889 0.70553 0.71138 0.71594 0.72010 0.72580 0.73104 0.73497 0.73882 0.74468 0.75024 0.75704 0.76246 0.77060 0.77373 0.78077 0.78411 0.79642 0.80045 0.80294 0.81756 0.82781 0.84126 0.84728 0.85748 0.86339 0.87308 0.89656 0.90528 0.90943 0.91355 0.92960 0.94070 0.94142 0.95242 0.95999 0.96233 0.97268 0.98650 1.00180 1.00377 1.01128 1.01448 1.02115 1.04008 1.04821 1.05458 1.05826 1.06567 1.08466 1.08932 1.09418 1.10364 1.10775 1.11728 1.12300 1.13508 1.14768 1.15165 1.17729 1.18234 1.18501 1.19562 1.20711 1.22672 1.24025 1.25378 1.25934 1.27987 1.29571 1.30970 1.32542 1.34620 1.34892 1.36795 1.37837 1.39606 1.40915 1.43040 1.44171 1.44890 1.45876 1.46829 1.47443 1.47636 1.48436 1.49731 1.50864 1.51739 1.52661 1.52952 1.54592 1.54683 1.56115 1.56781 1.56910 1.57705 1.58162 1.58928 1.59398 1.60145 1.60361 1.61088 1.61767 1.62921 1.63418 1.63993 1.64668 1.64963 1.65956 1.66658 1.67131 1.67829 1.68222 1.69103 1.69665 1.69950 1.72546 1.74042 1.74929 1.75130 1.76320 1.77349 1.78213 1.78684 1.79613 1.80431 1.81086 1.81881 1.83183 1.83212 1.84489 1.86284 1.87242 1.89157 1.90159 1.90759 1.92303 1.93239 1.94927 1.95271 1.96730 1.97155 1.97505 1.98127 1.99775 2.00528 2.02263 2.03154 2.03759 2.05705 2.06117 2.06551 2.09195 2.10525 2.10902 2.11639 2.12861 2.14037 2.14505 2.17336 2.17784 2.18473 2.19823 2.21381 2.23730 2.24982 2.25280 2.29480 2.29516 2.29956 2.30723 2.32368 2.33648 2.36939 2.37053 2.40536 2.41946 2.43503 2.45435 2.47104 2.47124 2.47189 2.48223 2.49150 2.49715 2.50017 2.50536 2.53223 2.53479 2.54262 2.54771 2.55545 2.56281 2.58129 2.58380 2.58955 2.59268 2.59871 2.60549 2.61588 2.62305 2.63248 2.64969 2.65923 2.68345 2.69420 2.70601 2.71262 2.72141 2.73647 2.74653 2.75240 2.76756 2.77226 2.78573 2.78966 2.79727 2.80707 2.83013 2.83768 2.85194 2.85913 2.86776 2.86912 2.87961 2.88715 2.89674 2.90593 2.92147 2.93024 2.94670 2.95403 2.97094 2.99505 2.99897 3.00741 3.01941 3.05090 3.06571 3.09049 3.09520 3.12765 3.13374 3.15759 3.17435 3.18525 3.21531 3.24346 3.26994 3.27999 3.30349 3.31725 3.36813 3.39239 3.41858 3.46577 3.57169 3.59898 3.60521 3.64941 3.69728 3.74452 3.74821 3.78475 3.79487 3.80459 3.81529 3.81933 3.82007 3.82983 3.85321 3.85496 3.89552 3.99049 4.00515 4.08605 4.10501 4.17074 4.18609 4.23198 4.32419 4.34070 4.41607 4.81001 4.84447 5.06170 5.09997 5.10852 5.13671 5.15329 5.17701 5.28832 5.46689 5.65741 7.34545 7.99831 14.02543 14.06635 14.15660 17.33407 17.53069 17.54704 23.57957 23.81882 23.85965 23.91313 23.91936 23.93110 23.97301 23.97983 23.99028 23.99377 24.04611 24.09846 24.18117 35.55608 49.92331 49.96138 49.97441 163.45331 189.17644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.526965 0.638008 -0.153512 -0.173446 -0.407286 -0.458347 -0.217861 -0.505688 -0.435621 -0.351212 0.181582 0.116223 -0.185633 -0.129646 0.119188 -0.003493 -0.457192 -0.487758 -0.545455 0.193086 0.319009 0.157082 0.155393 0.153034 0.153209 0.183825 0.153423 0.153091 0.197779 0.187978 0.175047 0.173036 0.184636 0.162612 0.181815 0.161149 0.162495 0.161982 0.204440 0.206874 0.203125 -0.00000 -3.18972432e-01 1.63986051e+00 6.78092667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8107 4.1681 1.7235 4.5827 -111.5697 -131.4596 -127.4589 9.0818 16.8238 4.0311 11.9264 -7.9636 -3.9629 9.0818 16.8238 4.0311 97.0969 14.2575 19.2773 15.8104 -10.2501 -30.0785 -32.3413 8.8327 -10.6227 -13.7594 -7007.1645 -1683.5387 -994.3839 -3.5669 390.3894 -5.1576 -2.8402 72.0674 10.1101 -1632.1244 -1416.8737 -439.0593 36.2934 11.8618 25.0539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0311113 6.123E-9 8.391E-6 11.0046745,-8.4315949,-2.5730796,-1.280992,-13.0532776,-0.8757007 C01 [X(C13H22N1O3P1S1)] 0.171814 -1.6551501 -0.6940128 0.000003707 0.000006859 0.000011067 0.000023422 -0.000000627 0.000029067 -0.000019298 0.000015030 -0.000008625 -0.000009667 -0.000001178 -0.000011965 -0.000003987 -0.000002927 -0.000002396 0.000015201 -0.000006950 -0.000002477 -0.000009726 0.000006894 -0.000002050 0.000003656 -0.000004360 0.000000495 0.000007634 0.000003402 -0.000003675 0.000011325 0.000006067 -0.000001442 0.000011738 0.000001852 -0.000013939 -0.000002481 0.000001591 0.000001063 0.000009132 0.000011170 0.000014539 -0.000006296 -0.000003560 0.000006970 -0.000035887 -0.000024672 0.000001736 0.000010230 0.000010434 0.000007441 0.000003991 0.000007933 0.000001316 -0.000008068 -0.000005795 0.000000101 0.000009313 -0.000011560 -0.000034415 -0.000001279 -0.000001432 0.000002348 -0.000006263 0.000000876 -0.000002365 0.000000445 -0.000003174 0.000000006 0.000000473 -0.000000233 -0.000008070 0.000004561 0.000002974 -0.000001880 -0.000001994 -0.000001105 -0.000007249 -0.000003738 0.000000971 -0.000001371 -0.000000270 -0.000005456 -0.000000285 0.000000238 0.000001356 -0.000002485 -0.000000273 -0.000002979 0.000002325 0.000001515 0.000001146 -0.000000410 -0.000001594 -0.000001264 0.000004245 0.000000873 -0.000002525 0.000002136 -0.000004548 0.000001942 -0.000003731 0.000003052 0.000002384 -0.000005642 -0.000000300 -0.000003435 -0.000002173 0.000006345 0.000000058 0.000005639 -0.000001570 0.000005964 0.000004097 -0.000002014 0.000000533 0.000009075 -0.000005783 -0.000005571 0.000001375 -0.000003641 0.000002338 0.000004864 0.000001824 -0.000002972 0.000006743 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5341,-1.4049,.1863;1.9541,1.051,.1983;.5752,1.6088,-.4802;2.924,1.9328,-.7232;2.0498,1.2635,1.6711;2.1813,-.5208,-.2215;2.0686,-1.683,.6891;3.1839,-2.6754,.3629;.6842,-2.3292,.6118;-.6281,.9192,-.2821;-2.3204,-.5552,-1.1917;-1.1256,.151,-1.3273;4.3671,1.9401,-.4685;-1.3111,1.0189,.9198;-3.0152,-.4719,.0375;-2.5061,.3181,1.0741;-2.8306,-1.3942,-2.3335;4.7592,3.1816,.3029;-5.0901,-1.0519,1.8856;2.2244,-1.294,1.6972;2.1044,-.7393,-1.2093;3.1433,-3.5323,1.0412;3.0795,-3.0508,-.6613;4.1656,-2.204,.4583;.4798,-2.6841,-.4037;-.0976,-1.6194,.8901;.6281,-3.1868,1.289;-.5642,.0966,-2.253;4.6485,1.0264,.0619;4.8254,1.9174,-1.4578;-.9136,1.6235,1.7254;-3.0279,.3993,2.0176;-3.826,-1.0698,-2.6557;-2.1609,-1.3295,-3.1927;-2.9128,-2.4485,-2.047;5.8457,3.1989,.4332;4.4623,4.0827,-.24;4.2911,3.193,1.2898;-6.0172,-1.6152,2.0068;-5.3,.0096,2.0253;-4.3654,-1.3995,2.6234; Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization Fenamiphos CONF304 octanol EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5341,-1.4049,.1863;1.9541,1.051,.1983;.5752,1.6088,-.4802;2.924,1.9328,-.7232;2.0498,1.2635,1.6711;2.1813,-.5208,-.2215;2.0686,-1.683,.6891;3.1839,-2.6754,.3629;.6842,-2.3292,.6118;-.6281,.9192,-.2821;-2.3204,-.5552,-1.1917;-1.1256,.151,-1.3273;4.3671,1.9401,-.4685;-1.3111,1.0189,.9198;-3.0152,-.4719,.0375;-2.5061,.3181,1.0741;-2.8306,-1.3942,-2.3335;4.7592,3.1816,.3029;-5.0901,-1.0519,1.8856;2.2244,-1.294,1.6972;2.1044,-.7393,-1.2093;3.1433,-3.5323,1.0412;3.0795,-3.0508,-.6613;4.1656,-2.204,.4583;.4798,-2.6841,-.4037;-.0976,-1.6194,.8901;.6281,-3.1868,1.289;-.5642,.0966,-2.253;4.6485,1.0264,.0619;4.8254,1.9174,-1.4578;-.9136,1.6235,1.7254;-3.0279,.3993,2.0176;-3.826,-1.0698,-2.6557;-2.1609,-1.3295,-3.1927;-2.9128,-2.4485,-2.047;5.8457,3.1989,.4332;4.4623,4.0827,-.24;4.2911,3.193,1.2898;-6.0172,-1.6152,2.0068;-5.3,.0096,2.0253;-4.3654,-1.3995,2.6234; Optimization Fenamiphos CONF304 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7888 1.8224 1.6349 1.6023 1.4911 1.6427 1.401 1.4654 1.4808 1.0146 1.5281 1.5297 1.0917 1.0936 1.0958 1.0931 1.095 1.092 1.0942 1.3893 1.3859 1.3945 1.4145 1.5059 1.084 1.5133 1.0933 1.0906 1.3939 1.0829 1.3992 1.0812 1.0954 1.0913 1.0956 1.0945 1.0931 1.0923 1.0916 1.091 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.6238 94.8234 114.5484 109.6974 116.7892 107.2082 112.3304 119.852 119.9268 125.6807 116.3834 115.0869 108.8351 111.6729 106.1021 112.0534 108.9271 109.0451 110.4437 110.6369 110.9005 107.9201 108.4958 108.3507 110.6517 111.1338 110.254 108.2631 108.0778 108.3646 118.2518 120.6948 121.0468 118.3941 119.9141 121.6871 120.9089 118.9967 120.0902 110.3548 109.4873 104.84 111.8207 111.7525 108.3268 118.8375 120.2948 120.8645 117.3009 122.8084 119.8907 120.9137 118.2093 120.8768 111.4629 110.8535 111.3037 107.9636 107.0824 107.9997 109.3204 110.6609 110.9823 108.4046 108.5188 108.8891 105.2264 111.5016 111.4825 108.9299 108.9444 110.5635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 179.2897 -0.7164 -179.7138 62.3434 -61.7636 163.8811 -73.7207 53.6652 174.115 53.4729 -73.5367 -110.0537 49.8068 148.1535 -51.9859 18.563 178.4235 -104.4024 76.5214 -100.0398 23.4532 139.4815 -139.9609 95.8137 -22.8843 59.9508 -64.2747 177.0274 178.3283 -62.2472 58.0133 -57.6717 61.7528 -177.9867 63.0662 -177.5093 -57.2488 60.2117 -60.1026 179.72 -62.1879 177.4978 57.3205 177.1426 56.8283 -63.3491 -179.8247 0.9131 -0.7519 179.9859 179.8821 -0.7647 0.832 -179.8149 -0.0346 179.2195 -179.2624 -0.0083 -179.2905 0.7155 -0.0771 179.9289 -121.1637 -0.8728 119.3574 59.6346 179.9256 -59.8443 -176.7478 -57.4224 63.5871 61.1235 -179.551 -58.5416 -60.5064 58.819 179.8285 -0.1368 179.7028 -179.4861 0.3535 179.3691 -0.4662 -0.6373 179.5274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00173 0.00176 0.00252 0.00275 0.00284 0.00326 0.00399 0.00424 0.00526 0.00753 0.01338 0.01520 0.01608 0.01740 0.01911 0.02126 0.02184 0.02424 0.02587 0.02623 0.02761 0.03993 0.04313 0.04402 0.04444 0.04467 0.04482 0.04576 0.04610 0.05047 0.05469 0.05575 0.05794 0.06178 0.07837 0.08024 0.08746 0.09600 0.10086 0.10690 0.10991 0.11538 0.11969 0.12096 0.12128 0.12368 0.12387 0.12400 0.12419 0.12518 0.12863 0.13240 0.13516 0.13543 0.13760 0.14045 0.14324 0.14485 0.14575 0.14866 0.14947 0.15397 0.16163 0.16526 0.17721 0.17951 0.18447 0.19064 0.20072 0.20325 0.21285 0.21915 0.22359 0.23647 0.24015 0.25142 0.27819 0.28162 0.29016 0.30583 0.31085 0.31393 0.32010 0.32281 0.32656 0.32896 0.33101 0.33243 0.33370 0.33463 0.33546 0.33574 0.33635 0.33752 0.33961 0.33981 0.34220 0.34249 0.34340 0.34612 0.34627 0.34936 0.35611 0.35884 0.36101 0.37410 0.37956 0.40659 0.41789 0.44045 0.45216 0.46128 0.46424 0.50588 0.51876 0.58377 Angle between quadratic step and forces= 80.85 degrees. 1 2 3 0.00203348 0.00000184 0.00000000 0.00000090 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.38038 3.44390 3.08955 3.02793 2.81784 3.10428 2.64744 2.76925 2.79830 1.91727 2.88777 2.89077 2.06296 2.06655 2.07077 2.06570 2.06926 2.06349 2.06775 2.62536 2.61905 2.63518 2.67297 2.84581 2.04846 2.85969 2.06601 2.06099 2.63405 2.04633 2.64416 2.04320 2.07004 2.06226 2.07039 2.06831 2.06563 2.06424 2.06287 2.06177 2.06180 1.80858 1.65498 1.99925 1.91458 2.03836 1.87114 1.96054 2.09181 2.09312 2.19354 2.03127 2.00864 1.89953 1.94906 1.85183 1.95570 1.90114 1.90320 1.92761 1.93098 1.93558 1.88356 1.89361 1.89108 1.93124 1.93965 1.92430 1.88955 1.88631 1.89132 2.06388 2.10652 2.11266 2.06637 2.09290 2.12384 2.11026 2.07688 2.09597 1.92606 1.91091 1.82980 1.95164 1.95045 1.89066 2.07411 2.09954 2.10948 2.04729 2.14341 2.09249 2.11034 2.06314 2.10970 1.94539 1.93476 1.94262 1.88432 1.86894 1.88495 1.90800 1.93140 1.93701 1.89202 1.89401 1.90047 1.83655 1.94607 1.94574 1.90119 1.90144 1.92970 3.12920 -0.01250 -3.13660 1.08810 -1.07798 2.86026 -1.28667 0.93663 3.03888 0.93328 -1.28346 -1.92080 0.86929 2.58577 -0.90733 0.32399 3.11408 -1.82217 1.33555 -1.74602 0.40934 2.43441 -2.44278 1.67226 -0.39941 1.04634 -1.12180 3.08971 3.11242 -1.08642 1.01252 -1.00656 1.07779 -3.10645 1.10071 -3.09812 -0.99918 1.05089 -1.04899 3.13671 -1.08538 3.09792 1.00043 3.09172 0.99184 -1.10565 -3.13853 0.01594 -0.01312 3.14135 3.13954 -0.01335 0.01452 -3.13836 -0.00060 3.12797 -3.12872 -0.00014 -3.12921 0.01249 -0.00135 3.14035 -2.11471 -0.01523 2.08318 1.04082 3.14029 -1.04448 -3.08483 -1.00221 1.10980 1.06681 -3.13376 -1.02174 -1.05604 1.02659 3.13860 -0.00239 3.13641 -3.13262 0.00617 3.13058 -0.00814 -0.01112 3.13334 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00011 0.00014 0.00001 -0.00001 0.00003 -0.00002 0.00007 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00005 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00003 -0.00009 0.00007 0.00005 -0.00010 0.00004 -0.00001 -0.00007 -0.00003 -0.00005 -0.00004 0.00009 -0.00007 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00009 -0.00004 -0.00005 -0.00007 0.00056 0.00061 -0.00014 -0.00013 -0.00013 -0.00128 -0.00124 -0.00119 -0.00094 -0.00087 -0.00088 0.00082 0.00037 0.00081 0.00036 0.00079 0.00034 -0.00040 -0.00045 0.00026 0.00030 0.00025 0.00211 0.00209 0.00212 0.00256 0.00253 0.00256 -0.00011 -0.00007 -0.00009 -0.00013 -0.00009 -0.00011 -0.00014 -0.00010 -0.00012 -0.00033 -0.00035 -0.00035 -0.00040 -0.00042 -0.00042 -0.00036 -0.00039 -0.00039 -0.00008 -0.00007 -0.00002 -0.00002 0.00010 0.00008 0.00005 0.00002 -0.00003 -0.00004 -0.00005 -0.00005 0.00011 0.00006 0.00013 0.00008 -0.00015 -0.00013 -0.00012 -0.00017 -0.00015 -0.00014 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00002 -0.00002 -0.00007 0.00001 -0.00004 -0.00009 -0.00004 -0.00004 0.00001 -0.00008 -0.00011 0.00014 0.00001 -0.00001 0.00003 -0.00002 0.00007 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00005 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00003 -0.00009 0.00007 0.00005 -0.00010 0.00004 -0.00001 -0.00007 -0.00003 -0.00005 -0.00004 0.00009 -0.00007 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00009 -0.00004 -0.00005 -0.00007 0.00056 0.00061 -0.00014 -0.00013 -0.00013 -0.00128 -0.00124 -0.00119 -0.00094 -0.00087 -0.00088 0.00082 0.00037 0.00081 0.00036 0.00079 0.00034 -0.00040 -0.00045 0.00026 0.00030 0.00025 0.00211 0.00209 0.00212 0.00256 0.00253 0.00256 -0.00011 -0.00007 -0.00009 -0.00013 -0.00009 -0.00011 -0.00014 -0.00010 -0.00012 -0.00033 -0.00035 -0.00035 -0.00040 -0.00042 -0.00042 -0.00036 -0.00039 -0.00039 -0.00008 -0.00007 -0.00002 -0.00002 0.00010 0.00008 0.00005 0.00002 -0.00003 -0.00004 -0.00005 -0.00005 0.00011 0.00006 0.00013 0.00008 -0.00015 -0.00013 -0.00012 -0.00017 -0.00015 -0.00014 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00002 -0.00002 -0.00007 0.00001 -0.00004 -0.00009 -0.00004 -0.00004 0.00001 3.38029 3.44380 3.08969 3.02795 2.81782 3.10432 2.64743 2.76932 2.79831 1.91728 2.88782 2.89075 2.06296 2.06657 2.07078 2.06571 2.06928 2.06349 2.06777 2.62537 2.61908 2.63519 2.67302 2.84581 2.04847 2.85967 2.06602 2.06100 2.63405 2.04634 2.64421 2.04321 2.07005 2.06227 2.07041 2.06833 2.06565 2.06425 2.06289 2.06180 2.06183 1.80858 1.65501 1.99916 1.91465 2.03841 1.87103 1.96058 2.09180 2.09304 2.19351 2.03122 2.00860 1.89962 1.94899 1.85183 1.95571 1.90110 1.90320 1.92762 1.93099 1.93554 1.88358 1.89361 1.89107 1.93127 1.93968 1.92429 1.88953 1.88627 1.89131 2.06386 2.10659 2.11262 2.06639 2.09291 2.12381 2.11029 2.07689 2.09593 1.92608 1.91089 1.82977 1.95166 1.95046 1.89065 2.07412 2.09955 2.10945 2.04731 2.14344 2.09243 2.11038 2.06312 2.10968 1.94539 1.93478 1.94262 1.88433 1.86892 1.88494 1.90797 1.93142 1.93703 1.89201 1.89400 1.90048 1.83659 1.94610 1.94583 1.90114 1.90139 1.92963 3.12975 -0.01190 -3.13674 1.08797 -1.07811 2.85899 -1.28790 0.93544 3.03794 0.93241 -1.28433 -1.91998 0.86967 2.58657 -0.90697 0.32477 3.11442 -1.82256 1.33510 -1.74576 0.40963 2.43466 -2.44066 1.67435 -0.39729 1.04890 -1.11927 3.09227 3.11231 -1.08648 1.01243 -1.00669 1.07770 -3.10656 1.10057 -3.09822 -0.99930 1.05056 -1.04934 3.13635 -1.08578 3.09750 1.00001 3.09136 0.99145 -1.10604 -3.13861 0.01586 -0.01315 3.14133 3.13964 -0.01327 0.01457 -3.13834 -0.00064 3.12793 -3.12877 -0.00020 -3.12910 0.01255 -0.00122 3.14043 -2.11486 -0.01537 2.08306 1.04065 3.14014 -1.04462 -3.08482 -1.00221 1.10984 1.06681 -3.13376 -1.02172 -1.05604 1.02657 3.13862 -0.00240 3.13634 -3.13262 0.00613 3.13049 -0.00818 -0.01116 3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.009589 0.002034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.414614e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1830.8731323657 41 41 41 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 -0.0441812916 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.937460 0.000000 5.969216 1.634919 0.000000 8.221352 1.602314 2.383468 0.000000 7.257687 1.491135 2.630997 2.635266 0.000000 6.785650 1.642715 2.679911 2.612152 2.604490 0.000000 6.627692 2.780090 3.799201 3.974965 3.105949 1.480797 0.000000 7.823950 3.927556 5.086361 4.741569 4.302655 2.447263 1.528144 0.000000 5.316586 3.634414 4.088022 4.996293 3.986791 2.491175 1.529728 2.535888 0.000000 4.569214 2.629806 1.400966 3.720120 3.332433 3.157555 3.871320 5.279106 3.615646 0.000000 2.742566 4.773143 3.684194 5.823464 5.531944 4.605152 4.906376 6.099956 3.927704 2.421771 0.000000 4.041028 3.552764 2.394867 4.465304 4.506890 3.551064 4.199183 5.423862 3.631414 1.389279 1.394480 0.000000 9.531490 2.656641 3.806380 1.465422 3.225714 3.300711 4.444112 4.836716 5.740844 5.101861 7.174364 5.840225 0.000000 4.098878 3.344058 2.421950 4.633587 3.452564 3.983720 4.333105 5.844926 3.909630 1.385943 2.820429 2.415988 5.917545 0.000000 1.788817 5.199838 4.181850 6.452483 5.597733 5.203141 5.266486 6.587110 4.179007 2.781240 1.414476 2.412728 7.782753 2.429963 0.000000 2.805368 4.604011 3.684532 5.943291 4.691109 4.934972 5.008026 6.468630 4.171248 2.393174 2.435412 2.774977 7.228452 1.393877 1.399231 0.000000 3.041626 5.939851 4.904257 6.839355 6.849735 5.508353 5.763798 6.714632 4.679992 3.796157 1.505937 2.511367 8.148739 4.326142 2.550764 3.827417 0.000000 10.364120 3.524057 4.537927 2.445446 3.590481 4.541836 5.572523 6.065425 6.860710 5.872267 8.143541 6.817086 1.513285 6.473468 8.594108 7.847162 9.246211 0.000000 1.822434 7.542469 6.691119 8.940844 7.509028 7.589128 7.285353 8.568181 6.049441 5.337877 4.169861 5.242769 10.194665 4.416067 2.838467 3.035201 4.798228 10.836735 0.000000 6.926231 2.796214 3.985912 4.093881 2.563655 2.069107 1.091672 2.146906 2.149808 4.117363 5.435652 4.739053 4.443068 4.295757 5.557251 5.036305 6.465968 5.329220 7.320887 0.000000 6.816228 2.282349 2.895453 2.836881 3.508731 1.014574 2.120404 2.717711 2.803814 3.328199 4.428622 3.352571 3.584349 4.391999 5.275980 5.252482 5.103583 4.970684 7.838149 2.961409 0.000000 8.012431 4.809459 5.944783 5.746975 4.959057 3.404206 2.167610 1.093571 2.771097 5.982464 6.610584 6.115567 5.807197 6.369385 6.949757 6.836777 7.186519 6.944949 8.640213 2.506876 3.734270 0.000000 7.835509 4.339392 5.293074 4.986398 5.011375 2.720479 2.171722 1.095804 2.807009 5.445298 5.972278 5.327186 5.157914 6.191892 6.654626 6.749816 6.361579 6.526381 8.787744 3.062647 2.567964 1.770345 0.000000 8.740560 3.943744 5.320627 4.477727 4.239224 2.689319 2.173014 1.093122 3.487031 5.769032 6.892612 6.060638 4.251206 6.371310 7.398635 7.158977 7.575971 5.420418 9.435651 2.476117 3.028958 1.774616 1.774808 0.000000 5.208045 4.060358 4.294601 5.233666 4.727938 2.758246 2.172702 2.810739 1.095003 3.771682 3.604683 3.386488 6.041356 4.320940 4.159661 4.484667 4.043036 7.295080 6.239235 3.064219 2.659059 3.146617 2.638086 3.815551 0.000000 4.497120 3.437892 3.570977 4.934656 3.678718 2.763365 2.176450 3.487367 1.091951 2.846057 3.226015 3.018029 5.869365 2.904141 3.248946 3.096529 4.232174 6.854414 5.122267 2.479700 3.167211 3.766321 3.814438 4.324697 1.772231 0.000000 5.571343 4.572405 5.111848 5.960721 4.687554 3.435364 2.167088 2.766140 1.094208 4.572280 4.666117 4.589350 6.584377 4.645947 4.712757 4.706779 5.319582 7.654742 6.132813 2.509468 3.796254 2.550849 3.135517 3.764285 1.771982 1.772720 0.000000 4.895428 3.641651 2.593772 4.228389 4.857349 3.470745 4.330733 5.345661 3.956056 2.136639 2.152990 1.084000 5.558821 3.387467 3.402510 3.858723 2.713952 6.662416 6.239438 5.031343 2.984888 6.145413 5.071191 5.917323 3.498895 3.611368 4.974801 0.000000 9.499843 2.697971 4.150291 2.100396 3.065763 2.925939 3.793450 3.992342 5.222820 5.288878 7.255177 6.003034 1.093285 6.020996 7.808762 7.260425 8.217846 2.171459 10.123464 3.732956 3.347502 4.899611 4.428105 3.290235 5.600191 5.496524 5.951520 5.778853 0.000000 10.066900 3.426125 4.372182 2.038532 4.233434 3.803248 5.017228 5.206066 6.282242 5.667469 7.566182 6.209053 1.090629 6.642089 8.331865 7.919570 8.387366 2.168593 10.877155 5.199310 3.810978 6.226815 5.325923 4.592628 6.416310 6.500643 7.156506 5.744194 1.770478 0.000000 4.964715 3.298973 2.661080 4.562685 2.985709 4.238758 4.571702 6.093173 4.406393 2.146532 3.903258 3.395926 5.727028 1.082871 3.414129 2.159668 5.408877 6.052396 4.962488 4.284823 4.827380 6.596083 6.594721 6.484840 5.002955 3.446740 5.070163 4.275658 5.836141 6.569330 0.000000 2.979466 5.343669 4.547988 6.729677 5.162444 5.744246 5.663515 7.125941 4.816650 3.364206 3.422167 3.856001 7.952411 2.129952 2.163254 1.081216 4.710323 8.445151 2.525005 5.527824 6.168469 7.382021 7.508683 7.807366 5.260562 3.732695 5.172772 4.939583 7.946411 8.721173 2.460601 0.000000 2.948036 6.786178 5.592647 7.636227 7.661021 6.504922 6.805154 7.799305 5.710025 4.451565 2.162170 3.247595 8.998304 4.844731 2.875512 4.192882 1.095417 10.026569 4.714004 7.456872 6.113151 8.264447 7.455746 8.651472 5.120260 5.174534 6.315168 3.487379 9.143053 9.230658 5.910171 4.963339 0.000000 4.129845 5.839398 4.845310 6.526615 6.936193 5.323197 5.751721 6.559063 4.854723 3.984657 2.151474 2.596781 7.792675 4.811377 3.449581 4.586882 1.091302 8.969718 5.869085 6.568328 4.740765 7.135271 6.069035 7.356521 4.072679 4.583742 5.595875 2.337987 7.906305 7.896871 5.870569 5.557629 1.768685 0.000000 2.950531 6.401113 5.575159 7.417272 7.227130 5.744386 5.734675 6.559664 4.474566 4.435765 2.160338 3.235665 8.645685 4.836330 2.874499 4.190603 1.095605 9.801975 4.707074 6.460819 5.366120 6.883815 6.179857 7.512593 3.776959 4.152020 4.920539 3.469300 8.584564 8.904384 5.899931 4.964271 1.762205 1.769244 0.000000 11.357706 4.451251 5.580467 3.387748 4.436991 5.262397 6.177804 6.449581 7.565225 6.900684 9.133383 7.809528 2.141014 7.497281 9.599310 8.857890 10.199468 1.094502 11.822452 5.907464 5.674889 7.278822 6.921575 5.658117 8.006408 7.664737 8.290558 7.610974 2.508177 2.501844 7.059763 9.438764 11.013845 9.887314 10.712415 0.000000 10.546659 3.959151 4.613895 2.687426 4.173761 5.137708 6.311671 6.904350 7.490805 5.993527 8.271707 6.918505 2.156886 6.638098 8.759827 8.028550 9.357665 1.093085 11.051267 6.137640 5.454455 7.833870 7.278527 6.332318 7.853453 7.388145 8.359757 6.723627 3.076835 2.510753 6.229852 8.646875 10.053855 9.048607 10.015712 1.774324 0.000000 10.012189 3.352824 4.410344 2.740317 2.981893 4.530787 5.392238 6.043441 6.630535 5.642713 7.994939 6.741243 2.160346 6.020681 8.269330 7.383326 9.213548 1.092349 10.314124 4.956914 5.146866 6.827065 6.652810 5.462110 7.206535 6.525362 7.356643 6.761172 2.515897 3.076089 5.453654 7.867880 9.981287 9.065003 9.739477 1.775000 1.777967 0.000000 2.357516 8.597712 7.748474 9.999291 8.571899 8.566151 8.192764 9.406804 6.882177 6.380006 5.002063 6.177661 11.251702 5.501620 3.767939 4.115314 5.388994 11.918192 1.091622 8.253680 8.779028 9.408631 9.588029 10.316687 7.011700 6.024012 6.866268 7.128224 11.158764 11.918316 6.051072 3.604731 5.180532 6.479769 5.173504 12.898898 12.138176 11.397167 0.000000 2.443197 7.552749 6.584265 8.881809 7.464466 7.829413 7.677687 9.052652 6.578617 5.289409 4.421123 5.355872 10.168496 4.260563 3.066518 2.967497 5.202643 10.687161 1.091042 7.643552 8.114729 9.208836 9.316676 9.846473 6.823624 5.568421 6.775104 6.382723 10.191243 10.876431 4.683515 2.305268 5.024897 6.234933 5.322102 11.701887 10.817808 10.132389 1.776165 0.000000 2.442955 7.198718 6.564408 8.685536 7.010980 7.192005 6.724427 7.983115 5.514405 5.271194 4.410231 5.339345 9.847269 4.252043 3.061090 2.967764 5.189062 10.470388 1.091058 6.655379 7.548766 7.964423 8.303163 8.838115 5.855683 4.611557 5.469007 6.361370 9.679686 10.589136 4.675460 2.321950 5.316862 6.220280 5.002331 11.410934 10.778799 9.889653 1.776339 1.793604 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7776,-.0035,-.0475;2.1465,-.4238,-.1369;1.0035,-1.3573,.5667;3.3454,-.9669,.7771;2.2836,-.6161,-1.6092;1.902,1.1496,.267;1.4385,2.215,-.6512;2.2129,3.4974,-.3496;-.0743,2.4222,-.5584;-.3525,-1.0582,.381;-2.3952,-.1414,1.304;-1.0431,-.4597,1.4274;4.7225,-.5488,.5009;-.9893,-1.3706,-.8096;-3.0485,-.4419,.086;-2.3402,-1.0578,-.9517;-3.1178,.5222,2.4465;5.4562,-1.6273,-.2663;-5.2239,-.526,-1.7354;1.6908,1.8776,-1.6583;1.7754,1.3473,1.254;1.9116,4.2954,-1.034;2.0139,3.8373,.6729;3.289,3.3374,-.4559;-.3627,2.7127,.4572;-.6134,1.5091,-.8193;-.3904,3.2163,-1.2415;-.5122,-.23,2.3441;4.7136,.4007,-.0409;5.1652,-.3792,1.4831;-.4399,-1.8397,-1.6163;-2.8257,-1.3015,-1.8866;-3.9681,-.079,2.7862;-2.4489,.6694,3.2961;-3.5126,1.5011,2.1529;6.4973,-1.323,-.4127;5.4467,-2.5693,.2882;5.0009,-1.789,-1.246;-6.2778,-.2646,-1.8472;-5.1109,-1.6036,-1.8634;-4.6439,.012,-2.4867; 0.5977159 0.1561843 0.1456851 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= 566 RedAO= T EigKep= 1.50D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.14D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03111126356 -1529.03111126 1 1.524455525579e+03 -7.261555582234e+03 2.377239134508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12702 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= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 2.42D+02 8.46D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 3.29D+01 1.33D+00. 123 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 3.73D-01 1.04D-01. 123 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 1.47D-03 4.22D-03. 123 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 3.10D-06 1.19D-04. 96 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 4.24D-09 5.39D-06. 28 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 5.45D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 6.47D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-15 Solved reduced A of dimension 742 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.080 -20.401 238.579 12.423 21.140 275.067 355.668 -26.024 258.069 11.591 25.298 315.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61705.100S 2024-09-20T21:05:29.000 -88.85392 -77.18984 -19.16322 -19.15388 -19.09163 -14.32061 -10.23889 -10.23028 -10.21092 -10.21036 -10.19390 -10.19250 -10.18173 -10.17832 -10.17770 -10.16490 -10.15830 -10.15534 -10.15148 -7.93986 -6.67065 -5.90383 -5.89972 -5.89397 -4.83328 -4.83272 -4.83092 -1.09462 -1.04593 -0.98175 -0.90983 -0.87468 -0.80344 -0.78142 -0.77366 -0.75933 -0.73928 -0.69430 -0.68494 -0.66914 -0.64215 -0.61012 -0.60564 -0.59304 -0.57246 -0.54005 -0.52235 -0.49792 -0.48652 -0.47969 -0.46872 -0.45495 -0.44756 -0.44470 -0.43551 -0.43093 -0.42432 -0.41997 -0.41826 -0.41107 -0.40828 -0.39886 -0.38940 -0.38415 -0.38177 -0.37676 -0.37557 -0.36713 -0.35997 -0.34823 -0.34639 -0.34316 -0.33841 -0.32734 -0.32089 -0.30831 -0.30485 -0.28676 -0.26457 -0.25744 -0.21423 -0.02043 -0.01549 0.00022 0.00504 0.01224 0.02200 0.02271 0.02318 0.03560 0.03714 0.04097 0.04285 0.04746 0.05058 0.05407 0.05475 0.05971 0.06400 0.06723 0.07125 0.07397 0.07682 0.07964 0.08345 0.08507 0.08792 0.08960 0.09526 0.09758 0.09957 0.10459 0.10771 0.11159 0.11383 0.11951 0.12192 0.12229 0.12297 0.13072 0.13262 0.13695 0.13950 0.14304 0.14721 0.14805 0.15013 0.15317 0.15886 0.15940 0.16509 0.16590 0.17207 0.17394 0.17738 0.18063 0.18250 0.18721 0.18856 0.19201 0.19327 0.19701 0.19896 0.20157 0.20634 0.20763 0.21135 0.21465 0.21737 0.22063 0.22230 0.22742 0.22869 0.23096 0.23669 0.24118 0.24455 0.24770 0.24990 0.25294 0.25556 0.26019 0.26397 0.26481 0.27197 0.27330 0.27658 0.28109 0.28504 0.28744 0.29335 0.29692 0.29930 0.30110 0.30538 0.30644 0.31018 0.31584 0.32042 0.32536 0.32726 0.33280 0.33584 0.34038 0.34330 0.35156 0.35728 0.36020 0.36393 0.37065 0.37534 0.37828 0.38722 0.39098 0.39508 0.39952 0.40981 0.41347 0.41818 0.42235 0.43735 0.43774 0.44588 0.45295 0.45955 0.47218 0.47357 0.48423 0.48662 0.49672 0.50995 0.51639 0.52135 0.52895 0.53050 0.53888 0.55108 0.55565 0.55909 0.56543 0.56926 0.57483 0.58216 0.59643 0.59833 0.60364 0.60668 0.61228 0.62021 0.63075 0.63217 0.63620 0.64375 0.64996 0.65455 0.65876 0.66445 0.67069 0.67580 0.67970 0.68470 0.68966 0.69320 0.69889 0.70553 0.71138 0.71594 0.72010 0.72580 0.73104 0.73497 0.73882 0.74468 0.75024 0.75704 0.76246 0.77060 0.77373 0.78077 0.78411 0.79642 0.80045 0.80294 0.81756 0.82781 0.84126 0.84728 0.85748 0.86339 0.87308 0.89656 0.90528 0.90943 0.91355 0.92960 0.94070 0.94142 0.95242 0.95999 0.96233 0.97268 0.98650 1.00180 1.00377 1.01128 1.01448 1.02115 1.04008 1.04821 1.05458 1.05826 1.06567 1.08466 1.08932 1.09418 1.10364 1.10775 1.11728 1.12300 1.13508 1.14768 1.15165 1.17729 1.18234 1.18501 1.19562 1.20711 1.22672 1.24025 1.25378 1.25934 1.27987 1.29571 1.30970 1.32542 1.34620 1.34892 1.36795 1.37837 1.39606 1.40915 1.43040 1.44171 1.44890 1.45876 1.46829 1.47443 1.47636 1.48436 1.49731 1.50864 1.51739 1.52661 1.52952 1.54592 1.54683 1.56115 1.56781 1.56910 1.57705 1.58162 1.58928 1.59398 1.60145 1.60361 1.61088 1.61767 1.62921 1.63418 1.63993 1.64668 1.64963 1.65956 1.66658 1.67131 1.67829 1.68222 1.69103 1.69665 1.69950 1.72546 1.74042 1.74929 1.75130 1.76320 1.77349 1.78213 1.78684 1.79613 1.80431 1.81086 1.81881 1.83183 1.83212 1.84489 1.86284 1.87242 1.89157 1.90159 1.90759 1.92303 1.93239 1.94927 1.95271 1.96730 1.97155 1.97505 1.98127 1.99775 2.00528 2.02263 2.03154 2.03759 2.05705 2.06117 2.06551 2.09195 2.10525 2.10902 2.11639 2.12861 2.14037 2.14505 2.17336 2.17784 2.18473 2.19823 2.21381 2.23730 2.24982 2.25280 2.29480 2.29516 2.29956 2.30723 2.32368 2.33648 2.36939 2.37053 2.40536 2.41946 2.43503 2.45435 2.47104 2.47124 2.47189 2.48223 2.49150 2.49715 2.50017 2.50536 2.53223 2.53479 2.54262 2.54771 2.55545 2.56281 2.58129 2.58380 2.58955 2.59268 2.59871 2.60549 2.61588 2.62305 2.63248 2.64969 2.65923 2.68345 2.69420 2.70601 2.71262 2.72141 2.73647 2.74653 2.75240 2.76756 2.77226 2.78573 2.78966 2.79727 2.80707 2.83013 2.83768 2.85194 2.85913 2.86776 2.86912 2.87961 2.88715 2.89674 2.90593 2.92147 2.93024 2.94670 2.95403 2.97094 2.99505 2.99897 3.00741 3.01941 3.05090 3.06571 3.09049 3.09520 3.12765 3.13374 3.15759 3.17435 3.18525 3.21531 3.24346 3.26994 3.27999 3.30349 3.31725 3.36813 3.39239 3.41858 3.46577 3.57169 3.59898 3.60521 3.64941 3.69728 3.74452 3.74821 3.78475 3.79487 3.80459 3.81529 3.81933 3.82007 3.82983 3.85321 3.85496 3.89552 3.99049 4.00515 4.08605 4.10501 4.17074 4.18609 4.23198 4.32419 4.34070 4.41607 4.81001 4.84447 5.06170 5.09997 5.10852 5.13671 5.15329 5.17701 5.28832 5.46689 5.65741 7.34545 7.99831 14.02543 14.06635 14.15660 17.33407 17.53069 17.54704 23.57957 23.81882 23.85965 23.91313 23.91936 23.93110 23.97301 23.97983 23.99028 23.99377 24.04611 24.09846 24.18117 35.55608 49.92331 49.96138 49.97441 163.45331 189.17644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.526965 0.638007 -0.153512 -0.173446 -0.407286 -0.458347 -0.217861 -0.505688 -0.435621 -0.351212 0.181582 0.116223 -0.185633 -0.129646 0.119188 -0.003493 -0.457192 -0.487758 -0.545455 0.193086 0.319009 0.157082 0.155393 0.153034 0.153209 0.183825 0.153423 0.153091 0.197779 0.187978 0.175047 0.173036 0.184636 0.162612 0.181815 0.161149 0.162495 0.161982 0.204440 0.206874 0.203125 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N C C C C C C C C C C C C C -0.526965 0.638007 -0.153512 -0.173446 -0.407286 -0.139338 -0.024776 -0.040180 0.054835 -0.351212 0.181582 0.269314 0.200123 0.045400 0.119188 0.169542 0.071871 -0.002133 0.068984 -0.00000 -3.18973354e-01 1.63986108e+00 6.78093087e-01 3.49080286e+02 -2.04014349e+01 2.38579355e+02 1.24233173e+01 2.11403602e+01 2.75067365e+02 -12.7825 -6.2447 -4.5754 0.0007 0.0010 0.0024 16.5984 23.7553 30.6496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4516 23.7035 30.3622 36.6768 42.3581 54.9940 66.5594 88.3168 112.5640 144.4603 156.0187 157.2779 181.9792 200.4101 216.4556 247.1686 248.9663 253.0125 261.3642 278.1274 291.3822 294.4112 314.7509 351.4046 367.8730 387.7404 420.5790 424.9156 446.4867 459.8250 469.0847 498.6708 500.0167 513.9539 557.2737 585.3636 631.7300 707.1173 714.8863 730.5312 756.3267 809.6786 819.6937 826.6263 830.6332 892.1875 900.5184 936.7131 943.4691 955.0780 956.2056 974.9161 982.6042 1000.4123 1018.4349 1028.9177 1037.7283 1055.5417 1069.2199 1110.6224 1145.7504 1149.0355 1153.2786 1182.1117 1184.1823 1192.6952 1210.9963 1248.1179 1302.8506 1313.0265 1318.3352 1335.8568 1351.2402 1366.8742 1393.4949 1402.4047 1411.4383 1416.4424 1417.3535 1428.0405 1442.1721 1459.2159 1469.3897 1470.5479 1471.3346 1474.0546 1478.1275 1482.8310 1483.7944 1490.8051 1494.0849 1504.0554 1512.3708 1605.9444 1631.6683 3015.7459 3016.6640 3022.6518 3030.3561 3040.0277 3053.9223 3062.7516 3068.6209 3080.0334 3094.9829 3096.8740 3097.9056 3098.6935 3106.7097 3109.3063 3121.1845 3128.8284 3130.3222 3183.2053 3197.3694 3213.4487 3556.7690 3.8543 3.5770 3.9372 2.9460 2.9917 3.4185 3.6265 3.3929 4.4204 3.2579 1.3289 2.6910 4.1316 3.3349 3.0806 1.0556 1.8900 1.1667 2.1096 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1795.76 1874.51 1889.15 1896.79 1922.00 1944.13 1966.63 2004.93 2017.75 2030.74 2037.94 2039.26 2054.63 2074.96 2099.49 2114.12 2115.79 2116.92 2120.84 2126.70 2133.46 2134.85 2144.94 2149.65 2164.00 2175.96 2310.60 2347.61 4338.99 4340.31 4348.92 4360.01 4373.92 4393.91 4406.62 4415.06 4431.48 4452.99 4455.71 4457.20 4458.33 4469.86 4473.60 4490.69 4501.69 4503.84 4579.92 4600.30 4623.44 5117.40 0.337877 0.360572 0.361516 0.283223 -1528.693234 -1528.670540 -1528.669595 -1528.747889 226.262 82.813 164.782 0.000 0.000 0.000 0.889 2.981 43.023 0.889 2.981 34.424 224.485 76.851 87.335 1 0.593 1.986 7.022 2 0.593 1.985 6.297 3 0.594 1.984 5.806 4 0.594 1.982 5.431 5 0.595 1.980 5.146 6 0.596 1.976 4.629 7 0.598 1.970 4.253 8 0.601 1.957 3.697 9 0.607 1.939 3.224 10 0.616 1.909 2.744 11 0.620 1.896 2.598 12 0.621 1.894 2.582 13 0.630 1.864 2.308 14 0.638 1.839 2.129 15 0.645 1.816 1.989 16 0.661 1.767 1.751 17 0.662 1.764 1.738 18 0.664 1.758 1.709 19 0.669 1.743 1.653 20 0.679 1.714 1.545 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1529.0311113 4.5E-9 8.392E-6 0.3378774 0.3605716 -1528.6705396 -1528.6695954 -1528.7478885 11.0046768,-8.4315959,-2.5730808,-1.2809892,-13.0532738,-0.8757001 C01 [X(C13H22N1O3P1S1)] 0.1718133 -1.6551509 -0.6940132 -0.5942411 -0.1876378 0.1484713 -0.2757303 -0.2341398 0.1824252 0.0127506 0.0940675 0.0523897 3.9427693 0.4301324 0.0319139 0.0671697 3.3423055 -0.0859428 0.1202565 0.1310357 2.706349 -2.9541658 -0.422399 -0.1843913 -0.3874139 -1.0585192 0.093076 -0.2861331 0.0883837 -0.7329437 -2.2420169 -0.7660791 0.1961196 -0.5867544 -1.1879276 0.1899808 0.3484677 0.310546 -0.9112732 -1.1374781 -0.1078349 -0.0459817 -0.0509027 -1.0752368 -0.1050319 -0.1258135 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0.000001822 -0.000002970 0.000006745 281.1827609999998 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5341,-1.4049,.1863;1.9541,1.051,.1983;.5752,1.6088,-.4802;2.924,1.9328,-.7232;2.0498,1.2635,1.6711;2.1813,-.5208,-.2215;2.0686,-1.683,.6891;3.1839,-2.6754,.3629;.6842,-2.3292,.6118;-.6281,.9192,-.2821;-2.3204,-.5552,-1.1917;-1.1256,.151,-1.3273;4.3671,1.9401,-.4685;-1.3111,1.0189,.9198;-3.0152,-.4719,.0375;-2.5061,.3181,1.0741;-2.8306,-1.3942,-2.3335;4.7592,3.1816,.3029;-5.0901,-1.0519,1.8856;2.2244,-1.294,1.6972;2.1044,-.7393,-1.2093;3.1433,-3.5323,1.0412;3.0795,-3.0508,-.6613;4.1656,-2.204,.4583;.4798,-2.6841,-.4037;-.0976,-1.6194,.8901;.6281,-3.1868,1.289;-.5642,.0966,-2.253;4.6485,1.0264,.0619;4.8254,1.9174,-1.4578;-.9136,1.6235,1.7254;-3.0279,.3993,2.0176;-3.826,-1.0698,-2.6557;-2.1609,-1.3295,-3.1927;-2.9128,-2.4485,-2.047;5.8457,3.1989,.4332;4.4623,4.0827,-.24;4.2911,3.193,1.2898;-6.0172,-1.6152,2.0068;-5.3,.0096,2.0253;-4.3654,-1.3995,2.6234; 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 Fenamiphos CONF304 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1830.8731323657 41 41 41 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 -0.0441812916 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.937460 0.000000 5.969216 1.634919 0.000000 8.221352 1.602314 2.383468 0.000000 7.257687 1.491135 2.630997 2.635266 0.000000 6.785650 1.642715 2.679911 2.612152 2.604490 0.000000 6.627692 2.780090 3.799201 3.974965 3.105949 1.480797 0.000000 7.823950 3.927556 5.086361 4.741569 4.302655 2.447263 1.528144 0.000000 5.316586 3.634414 4.088022 4.996293 3.986791 2.491175 1.529728 2.535888 0.000000 4.569214 2.629806 1.400966 3.720120 3.332433 3.157555 3.871320 5.279106 3.615646 0.000000 2.742566 4.773143 3.684194 5.823464 5.531944 4.605152 4.906376 6.099956 3.927704 2.421771 0.000000 4.041028 3.552764 2.394867 4.465304 4.506890 3.551064 4.199183 5.423862 3.631414 1.389279 1.394480 0.000000 9.531490 2.656641 3.806380 1.465422 3.225714 3.300711 4.444112 4.836716 5.740844 5.101861 7.174364 5.840225 0.000000 4.098878 3.344058 2.421950 4.633587 3.452564 3.983720 4.333105 5.844926 3.909630 1.385943 2.820429 2.415988 5.917545 0.000000 1.788817 5.199838 4.181850 6.452483 5.597733 5.203141 5.266486 6.587110 4.179007 2.781240 1.414476 2.412728 7.782753 2.429963 0.000000 2.805368 4.604011 3.684532 5.943291 4.691109 4.934972 5.008026 6.468630 4.171248 2.393174 2.435412 2.774977 7.228452 1.393877 1.399231 0.000000 3.041626 5.939851 4.904257 6.839355 6.849735 5.508353 5.763798 6.714632 4.679992 3.796157 1.505937 2.511367 8.148739 4.326142 2.550764 3.827417 0.000000 10.364120 3.524057 4.537927 2.445446 3.590481 4.541836 5.572523 6.065425 6.860710 5.872267 8.143541 6.817086 1.513285 6.473468 8.594108 7.847162 9.246211 0.000000 1.822434 7.542469 6.691119 8.940844 7.509028 7.589128 7.285353 8.568181 6.049441 5.337877 4.169861 5.242769 10.194665 4.416067 2.838467 3.035201 4.798228 10.836735 0.000000 6.926231 2.796214 3.985912 4.093881 2.563655 2.069107 1.091672 2.146906 2.149808 4.117363 5.435652 4.739053 4.443068 4.295757 5.557251 5.036305 6.465968 5.329220 7.320887 0.000000 6.816228 2.282349 2.895453 2.836881 3.508731 1.014574 2.120404 2.717711 2.803814 3.328199 4.428622 3.352571 3.584349 4.391999 5.275980 5.252482 5.103583 4.970684 7.838149 2.961409 0.000000 8.012431 4.809459 5.944783 5.746975 4.959057 3.404206 2.167610 1.093571 2.771097 5.982464 6.610584 6.115567 5.807197 6.369385 6.949757 6.836777 7.186519 6.944949 8.640213 2.506876 3.734270 0.000000 7.835509 4.339392 5.293074 4.986398 5.011375 2.720479 2.171722 1.095804 2.807009 5.445298 5.972278 5.327186 5.157914 6.191892 6.654626 6.749816 6.361579 6.526381 8.787744 3.062647 2.567964 1.770345 0.000000 8.740560 3.943744 5.320627 4.477727 4.239224 2.689319 2.173014 1.093122 3.487031 5.769032 6.892612 6.060638 4.251206 6.371310 7.398635 7.158977 7.575971 5.420418 9.435651 2.476117 3.028958 1.774616 1.774808 0.000000 5.208045 4.060358 4.294601 5.233666 4.727938 2.758246 2.172702 2.810739 1.095003 3.771682 3.604683 3.386488 6.041356 4.320940 4.159661 4.484667 4.043036 7.295080 6.239235 3.064219 2.659059 3.146617 2.638086 3.815551 0.000000 4.497120 3.437892 3.570977 4.934656 3.678718 2.763365 2.176450 3.487367 1.091951 2.846057 3.226015 3.018029 5.869365 2.904141 3.248946 3.096529 4.232174 6.854414 5.122267 2.479700 3.167211 3.766321 3.814438 4.324697 1.772231 0.000000 5.571343 4.572405 5.111848 5.960721 4.687554 3.435364 2.167088 2.766140 1.094208 4.572280 4.666117 4.589350 6.584377 4.645947 4.712757 4.706779 5.319582 7.654742 6.132813 2.509468 3.796254 2.550849 3.135517 3.764285 1.771982 1.772720 0.000000 4.895428 3.641651 2.593772 4.228389 4.857349 3.470745 4.330733 5.345661 3.956056 2.136639 2.152990 1.084000 5.558821 3.387467 3.402510 3.858723 2.713952 6.662416 6.239438 5.031343 2.984888 6.145413 5.071191 5.917323 3.498895 3.611368 4.974801 0.000000 9.499843 2.697971 4.150291 2.100396 3.065763 2.925939 3.793450 3.992342 5.222820 5.288878 7.255177 6.003034 1.093285 6.020996 7.808762 7.260425 8.217846 2.171459 10.123464 3.732956 3.347502 4.899611 4.428105 3.290235 5.600191 5.496524 5.951520 5.778853 0.000000 10.066900 3.426125 4.372182 2.038532 4.233434 3.803248 5.017228 5.206066 6.282242 5.667469 7.566182 6.209053 1.090629 6.642089 8.331865 7.919570 8.387366 2.168593 10.877155 5.199310 3.810978 6.226815 5.325923 4.592628 6.416310 6.500643 7.156506 5.744194 1.770478 0.000000 4.964715 3.298973 2.661080 4.562685 2.985709 4.238758 4.571702 6.093173 4.406393 2.146532 3.903258 3.395926 5.727028 1.082871 3.414129 2.159668 5.408877 6.052396 4.962488 4.284823 4.827380 6.596083 6.594721 6.484840 5.002955 3.446740 5.070163 4.275658 5.836141 6.569330 0.000000 2.979466 5.343669 4.547988 6.729677 5.162444 5.744246 5.663515 7.125941 4.816650 3.364206 3.422167 3.856001 7.952411 2.129952 2.163254 1.081216 4.710323 8.445151 2.525005 5.527824 6.168469 7.382021 7.508683 7.807366 5.260562 3.732695 5.172772 4.939583 7.946411 8.721173 2.460601 0.000000 2.948036 6.786178 5.592647 7.636227 7.661021 6.504922 6.805154 7.799305 5.710025 4.451565 2.162170 3.247595 8.998304 4.844731 2.875512 4.192882 1.095417 10.026569 4.714004 7.456872 6.113151 8.264447 7.455746 8.651472 5.120260 5.174534 6.315168 3.487379 9.143053 9.230658 5.910171 4.963339 0.000000 4.129845 5.839398 4.845310 6.526615 6.936193 5.323197 5.751721 6.559063 4.854723 3.984657 2.151474 2.596781 7.792675 4.811377 3.449581 4.586882 1.091302 8.969718 5.869085 6.568328 4.740765 7.135271 6.069035 7.356521 4.072679 4.583742 5.595875 2.337987 7.906305 7.896871 5.870569 5.557629 1.768685 0.000000 2.950531 6.401113 5.575159 7.417272 7.227130 5.744386 5.734675 6.559664 4.474566 4.435765 2.160338 3.235665 8.645685 4.836330 2.874499 4.190603 1.095605 9.801975 4.707074 6.460819 5.366120 6.883815 6.179857 7.512593 3.776959 4.152020 4.920539 3.469300 8.584564 8.904384 5.899931 4.964271 1.762205 1.769244 0.000000 11.357706 4.451251 5.580467 3.387748 4.436991 5.262397 6.177804 6.449581 7.565225 6.900684 9.133383 7.809528 2.141014 7.497281 9.599310 8.857890 10.199468 1.094502 11.822452 5.907464 5.674889 7.278822 6.921575 5.658117 8.006408 7.664737 8.290558 7.610974 2.508177 2.501844 7.059763 9.438764 11.013845 9.887314 10.712415 0.000000 10.546659 3.959151 4.613895 2.687426 4.173761 5.137708 6.311671 6.904350 7.490805 5.993527 8.271707 6.918505 2.156886 6.638098 8.759827 8.028550 9.357665 1.093085 11.051267 6.137640 5.454455 7.833870 7.278527 6.332318 7.853453 7.388145 8.359757 6.723627 3.076835 2.510753 6.229852 8.646875 10.053855 9.048607 10.015712 1.774324 0.000000 10.012189 3.352824 4.410344 2.740317 2.981893 4.530787 5.392238 6.043441 6.630535 5.642713 7.994939 6.741243 2.160346 6.020681 8.269330 7.383326 9.213548 1.092349 10.314124 4.956914 5.146866 6.827065 6.652810 5.462110 7.206535 6.525362 7.356643 6.761172 2.515897 3.076089 5.453654 7.867880 9.981287 9.065003 9.739477 1.775000 1.777967 0.000000 2.357516 8.597712 7.748474 9.999291 8.571899 8.566151 8.192764 9.406804 6.882177 6.380006 5.002063 6.177661 11.251702 5.501620 3.767939 4.115314 5.388994 11.918192 1.091622 8.253680 8.779028 9.408631 9.588029 10.316687 7.011700 6.024012 6.866268 7.128224 11.158764 11.918316 6.051072 3.604731 5.180532 6.479769 5.173504 12.898898 12.138176 11.397167 0.000000 2.443197 7.552749 6.584265 8.881809 7.464466 7.829413 7.677687 9.052652 6.578617 5.289409 4.421123 5.355872 10.168496 4.260563 3.066518 2.967497 5.202643 10.687161 1.091042 7.643552 8.114729 9.208836 9.316676 9.846473 6.823624 5.568421 6.775104 6.382723 10.191243 10.876431 4.683515 2.305268 5.024897 6.234933 5.322102 11.701887 10.817808 10.132389 1.776165 0.000000 2.442955 7.198718 6.564408 8.685536 7.010980 7.192005 6.724427 7.983115 5.514405 5.271194 4.410231 5.339345 9.847269 4.252043 3.061090 2.967764 5.189062 10.470388 1.091058 6.655379 7.548766 7.964423 8.303163 8.838115 5.855683 4.611557 5.469007 6.361370 9.679686 10.589136 4.675460 2.321950 5.316862 6.220280 5.002331 11.410934 10.778799 9.889653 1.776339 1.793604 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7776,-.0035,-.0475;2.1465,-.4238,-.1369;1.0035,-1.3573,.5667;3.3454,-.9669,.7771;2.2836,-.6161,-1.6092;1.902,1.1496,.267;1.4385,2.215,-.6512;2.2129,3.4974,-.3496;-.0743,2.4222,-.5584;-.3525,-1.0582,.381;-2.3952,-.1414,1.304;-1.0431,-.4597,1.4274;4.7225,-.5488,.5009;-.9893,-1.3706,-.8096;-3.0485,-.4419,.086;-2.3402,-1.0578,-.9517;-3.1178,.5222,2.4465;5.4562,-1.6273,-.2663;-5.2239,-.526,-1.7354;1.6908,1.8776,-1.6583;1.7754,1.3473,1.254;1.9116,4.2954,-1.034;2.0139,3.8373,.6729;3.289,3.3374,-.4559;-.3627,2.7127,.4572;-.6134,1.5091,-.8193;-.3904,3.2163,-1.2415;-.5122,-.23,2.3441;4.7136,.4007,-.0409;5.1652,-.3792,1.4831;-.4399,-1.8397,-1.6163;-2.8257,-1.3015,-1.8866;-3.9681,-.079,2.7862;-2.4489,.6694,3.2961;-3.5126,1.5011,2.1529;6.4973,-1.323,-.4127;5.4467,-2.5693,.2882;5.0009,-1.789,-1.246;-6.2778,-.2646,-1.8472;-5.1109,-1.6036,-1.8634;-4.6439,.012,-2.4867; 0.5977159 0.1561843 0.1456851 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= 566 RedAO= T EigKep= 1.50D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.14D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03111126355 -1529.03111126349 0.000000000059 -1529.03111126 2 1.524455526150e+03 -7.261555583040e+03 2.377239134744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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. PT974S 2024-09-20T21:08:16.000 -88.85392 -77.18984 -19.16322 -19.15388 -19.09163 -14.32061 -10.23889 -10.23028 -10.21092 -10.21036 -10.19390 -10.19250 -10.18173 -10.17832 -10.17770 -10.16490 -10.15830 -10.15534 -10.15148 -7.93986 -6.67065 -5.90383 -5.89972 -5.89397 -4.83328 -4.83272 -4.83092 -1.09462 -1.04593 -0.98175 -0.90983 -0.87468 -0.80344 -0.78142 -0.77366 -0.75933 -0.73928 -0.69430 -0.68494 -0.66914 -0.64215 -0.61012 -0.60564 -0.59304 -0.57246 -0.54005 -0.52235 -0.49792 -0.48652 -0.47969 -0.46872 -0.45495 -0.44756 -0.44470 -0.43551 -0.43093 -0.42432 -0.41997 -0.41826 -0.41107 -0.40828 -0.39886 -0.38940 -0.38415 -0.38177 -0.37676 -0.37557 -0.36713 -0.35997 -0.34823 -0.34639 -0.34316 -0.33841 -0.32734 -0.32089 -0.30831 -0.30485 -0.28676 -0.26457 -0.25744 -0.21423 -0.02043 -0.01549 0.00022 0.00504 0.01224 0.02200 0.02271 0.02318 0.03560 0.03714 0.04097 0.04285 0.04746 0.05058 0.05407 0.05475 0.05971 0.06400 0.06723 0.07125 0.07397 0.07682 0.07964 0.08345 0.08507 0.08792 0.08960 0.09526 0.09758 0.09957 0.10459 0.10771 0.11159 0.11383 0.11951 0.12192 0.12229 0.12297 0.13072 0.13262 0.13695 0.13950 0.14304 0.14721 0.14805 0.15013 0.15317 0.15886 0.15940 0.16509 0.16590 0.17207 0.17394 0.17738 0.18063 0.18250 0.18721 0.18856 0.19201 0.19327 0.19701 0.19896 0.20157 0.20634 0.20763 0.21135 0.21465 0.21737 0.22063 0.22230 0.22742 0.22869 0.23096 0.23669 0.24118 0.24455 0.24770 0.24990 0.25294 0.25556 0.26019 0.26397 0.26481 0.27197 0.27330 0.27658 0.28109 0.28504 0.28744 0.29335 0.29692 0.29930 0.30110 0.30538 0.30644 0.31018 0.31584 0.32042 0.32536 0.32726 0.33280 0.33584 0.34038 0.34330 0.35156 0.35728 0.36020 0.36393 0.37065 0.37534 0.37828 0.38722 0.39098 0.39508 0.39952 0.40981 0.41347 0.41818 0.42235 0.43735 0.43774 0.44588 0.45295 0.45955 0.47218 0.47357 0.48423 0.48662 0.49672 0.50995 0.51639 0.52135 0.52895 0.53050 0.53888 0.55108 0.55565 0.55909 0.56543 0.56926 0.57483 0.58216 0.59643 0.59833 0.60364 0.60668 0.61228 0.62021 0.63075 0.63217 0.63620 0.64375 0.64996 0.65455 0.65876 0.66445 0.67069 0.67580 0.67970 0.68470 0.68966 0.69320 0.69889 0.70553 0.71138 0.71594 0.72010 0.72580 0.73104 0.73497 0.73882 0.74468 0.75024 0.75704 0.76246 0.77060 0.77373 0.78077 0.78411 0.79642 0.80045 0.80294 0.81756 0.82781 0.84126 0.84728 0.85748 0.86339 0.87308 0.89656 0.90528 0.90943 0.91355 0.92960 0.94070 0.94142 0.95242 0.95999 0.96233 0.97268 0.98650 1.00180 1.00377 1.01128 1.01448 1.02115 1.04008 1.04821 1.05458 1.05826 1.06567 1.08466 1.08932 1.09418 1.10364 1.10775 1.11728 1.12300 1.13508 1.14768 1.15165 1.17729 1.18234 1.18501 1.19562 1.20711 1.22672 1.24025 1.25378 1.25934 1.27987 1.29571 1.30970 1.32542 1.34620 1.34892 1.36795 1.37837 1.39606 1.40915 1.43040 1.44171 1.44890 1.45876 1.46829 1.47443 1.47636 1.48436 1.49731 1.50864 1.51739 1.52661 1.52952 1.54592 1.54683 1.56115 1.56781 1.56910 1.57705 1.58162 1.58928 1.59398 1.60145 1.60361 1.61088 1.61767 1.62921 1.63418 1.63993 1.64668 1.64963 1.65956 1.66658 1.67131 1.67829 1.68222 1.69103 1.69665 1.69950 1.72546 1.74042 1.74929 1.75130 1.76320 1.77349 1.78213 1.78684 1.79613 1.80431 1.81086 1.81881 1.83183 1.83212 1.84489 1.86284 1.87242 1.89157 1.90159 1.90759 1.92303 1.93239 1.94927 1.95271 1.96730 1.97155 1.97505 1.98127 1.99775 2.00528 2.02263 2.03154 2.03759 2.05705 2.06117 2.06551 2.09195 2.10525 2.10902 2.11639 2.12861 2.14037 2.14505 2.17336 2.17784 2.18473 2.19823 2.21381 2.23730 2.24982 2.25280 2.29480 2.29516 2.29956 2.30723 2.32368 2.33648 2.36939 2.37053 2.40536 2.41946 2.43503 2.45435 2.47104 2.47124 2.47189 2.48223 2.49150 2.49715 2.50017 2.50536 2.53223 2.53479 2.54262 2.54771 2.55545 2.56281 2.58129 2.58380 2.58955 2.59268 2.59871 2.60549 2.61588 2.62305 2.63248 2.64969 2.65923 2.68345 2.69420 2.70601 2.71262 2.72141 2.73647 2.74653 2.75240 2.76756 2.77226 2.78573 2.78966 2.79727 2.80707 2.83013 2.83768 2.85194 2.85913 2.86776 2.86912 2.87961 2.88715 2.89674 2.90593 2.92147 2.93024 2.94670 2.95403 2.97094 2.99505 2.99897 3.00741 3.01941 3.05090 3.06571 3.09049 3.09520 3.12765 3.13374 3.15759 3.17435 3.18525 3.21531 3.24346 3.26994 3.27999 3.30349 3.31725 3.36813 3.39239 3.41858 3.46577 3.57169 3.59898 3.60521 3.64941 3.69728 3.74452 3.74821 3.78475 3.79487 3.80459 3.81529 3.81933 3.82007 3.82983 3.85321 3.85496 3.89552 3.99049 4.00515 4.08605 4.10501 4.17074 4.18609 4.23198 4.32419 4.34070 4.41607 4.81001 4.84447 5.06170 5.09997 5.10852 5.13671 5.15329 5.17701 5.28832 5.46689 5.65741 7.34545 7.99831 14.02543 14.06635 14.15660 17.33407 17.53069 17.54704 23.57957 23.81882 23.85965 23.91313 23.91936 23.93110 23.97301 23.97983 23.99028 23.99377 24.04611 24.09846 24.18117 35.55608 49.92331 49.96138 49.97441 163.45331 189.17644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.526965 0.638007 -0.153512 -0.173446 -0.407286 -0.458347 -0.217861 -0.505688 -0.435621 -0.351212 0.181582 0.116223 -0.185633 -0.129646 0.119188 -0.003493 -0.457192 -0.487758 -0.545455 0.193086 0.319009 0.157082 0.155393 0.153034 0.153209 0.183825 0.153423 0.153091 0.197779 0.187978 0.175047 0.173036 0.184636 0.162612 0.181815 0.161149 0.162495 0.161982 0.204440 0.206874 0.203125 -0.00000 -0.8107 4.1681 1.7235 4.5827 -111.5697 -131.4596 -127.4589 9.0818 16.8238 4.0311 11.9264 -7.9636 -3.9629 9.0818 16.8238 4.0311 97.0969 14.2575 19.2773 15.8104 -10.2501 -30.0785 -32.3413 8.8327 -10.6227 -13.7594 -7007.1646 -1683.5387 -994.3839 -3.5669 390.3894 -5.1576 -2.8402 72.0674 10.1101 -1632.1244 -1416.8737 -439.0593 36.2934 11.8618 25.0539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Fenamiphos CONF304 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0311113 RMSD=5.119e-09 Dipole=0.1718138,-1.6551504,-0.6940129 Quadrupole=11.0046752,-8.4315952,-2.57308,-1.280991,-13.0532764,-0.8757005 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.534140367 -1.4049143949 0.1862964435 0 1.9540607141 1.0509882124 0.1983372561 0 0.5751502674 1.6087998579 -0.4802004506 0 2.9239654835 1.9327762113 -0.723153419 0 2.049830322 1.2635307127 1.6711369421 0 2.1812982115 -0.5208235856 -0.2215240976 0 2.0685933579 -1.6830364796 0.6891451186 0 3.1839458762 -2.6754032272 0.3629244466 0 0.6841708573 -2.3291532631 0.6118454136 0 -0.6281283213 0.9191788955 -0.2820833118 0 -2.3203655764 -0.5552308763 -1.1917110887 0 -1.1256421476 0.1510390737 -1.3273278269 0 4.3670673636 1.9400957365 -0.4684661692 0 -1.3110918538 1.0188778406 0.919773069 0 -3.0151593284 -0.4719423039 0.0375434328 0 -2.5060720157 0.3181001792 1.0741299851 0 -2.8305668644 -1.3942368386 -2.3334682784 0 4.7591516136 3.1816011043 0.3028748005 0 -5.0900774938 -1.0519008564 1.8855852689 0 2.2243779598 -1.2940424292 1.6971940502 0 2.104395952 -0.7392734831 -1.2093125407 0 3.1432668284 -3.532277393 1.0411649618 0 3.0795238668 -3.0508101073 -0.6612588881 0 4.16556832 -2.2039760146 0.4582604061 0 0.4797843763 -2.6840598104 -0.4036833875 0 -0.0976225617 -1.619426334 0.8901323366 0 0.6280952975 -3.1868392327 1.2889880333 0 -0.56421584 0.096641554 -2.2530154737 0 4.6484650966 1.0263993336 0.0618608172 0 4.8254445077 1.9173572451 -1.4578315852 0 -0.9136038075 1.6234878418 1.7254160925 0 -3.0279489964 0.3992558786 2.0175732789 0 -3.8259701763 -1.0698019482 -2.655729739 0 -2.1608931008 -1.3294707245 -3.1927014392 0 -2.9127696554 -2.4485302101 -2.0470091568 0 5.8457302603 3.1988676013 0.4331929106 0 4.4623074094 4.0827295552 -0.2399751181 0 4.2911262268 3.1930044623 1.2898132651 0 -6.0172385944 -1.6152203841 2.0067554894 0 -5.3000342333 0.0095994549 2.0252553339 0 -4.3653917643 -1.3995384956 2.6234104803 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5341,-1.4049,.1863;1.9541,1.051,.1983;.5752,1.6088,-.4802;2.924,1.9328,-.7232;2.0498,1.2635,1.6711;2.1813,-.5208,-.2215;2.0686,-1.683,.6891;3.1839,-2.6754,.3629;.6842,-2.3292,.6118;-.6281,.9192,-.2821;-2.3204,-.5552,-1.1917;-1.1256,.151,-1.3273;4.3671,1.9401,-.4685;-1.3111,1.0189,.9198;-3.0152,-.4719,.0375;-2.5061,.3181,1.0741;-2.8306,-1.3942,-2.3335;4.7592,3.1816,.3029;-5.0901,-1.0519,1.8856;2.2244,-1.294,1.6972;2.1044,-.7393,-1.2093;3.1433,-3.5323,1.0412;3.0795,-3.0508,-.6613;4.1656,-2.204,.4583;.4798,-2.6841,-.4037;-.0976,-1.6194,.8901;.6281,-3.1868,1.289;-.5642,.0966,-2.253;4.6485,1.0264,.0619;4.8254,1.9174,-1.4578;-.9136,1.6235,1.7254;-3.0279,.3993,2.0176;-3.826,-1.0698,-2.6557;-2.1609,-1.3295,-3.1927;-2.9128,-2.4485,-2.047;5.8457,3.1989,.4332;4.4623,4.0827,-.24;4.2911,3.193,1.2898;-6.0172,-1.6152,2.0068;-5.3,.0096,2.0253;-4.3654,-1.3995,2.6234; 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 Fenamiphos CONF304 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1830.8731323657 41 41 41 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 -0.0441812916 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.937460 0.000000 5.969216 1.634919 0.000000 8.221352 1.602314 2.383468 0.000000 7.257687 1.491135 2.630997 2.635266 0.000000 6.785650 1.642715 2.679911 2.612152 2.604490 0.000000 6.627692 2.780090 3.799201 3.974965 3.105949 1.480797 0.000000 7.823950 3.927556 5.086361 4.741569 4.302655 2.447263 1.528144 0.000000 5.316586 3.634414 4.088022 4.996293 3.986791 2.491175 1.529728 2.535888 0.000000 4.569214 2.629806 1.400966 3.720120 3.332433 3.157555 3.871320 5.279106 3.615646 0.000000 2.742566 4.773143 3.684194 5.823464 5.531944 4.605152 4.906376 6.099956 3.927704 2.421771 0.000000 4.041028 3.552764 2.394867 4.465304 4.506890 3.551064 4.199183 5.423862 3.631414 1.389279 1.394480 0.000000 9.531490 2.656641 3.806380 1.465422 3.225714 3.300711 4.444112 4.836716 5.740844 5.101861 7.174364 5.840225 0.000000 4.098878 3.344058 2.421950 4.633587 3.452564 3.983720 4.333105 5.844926 3.909630 1.385943 2.820429 2.415988 5.917545 0.000000 1.788817 5.199838 4.181850 6.452483 5.597733 5.203141 5.266486 6.587110 4.179007 2.781240 1.414476 2.412728 7.782753 2.429963 0.000000 2.805368 4.604011 3.684532 5.943291 4.691109 4.934972 5.008026 6.468630 4.171248 2.393174 2.435412 2.774977 7.228452 1.393877 1.399231 0.000000 3.041626 5.939851 4.904257 6.839355 6.849735 5.508353 5.763798 6.714632 4.679992 3.796157 1.505937 2.511367 8.148739 4.326142 2.550764 3.827417 0.000000 10.364120 3.524057 4.537927 2.445446 3.590481 4.541836 5.572523 6.065425 6.860710 5.872267 8.143541 6.817086 1.513285 6.473468 8.594108 7.847162 9.246211 0.000000 1.822434 7.542469 6.691119 8.940844 7.509028 7.589128 7.285353 8.568181 6.049441 5.337877 4.169861 5.242769 10.194665 4.416067 2.838467 3.035201 4.798228 10.836735 0.000000 6.926231 2.796214 3.985912 4.093881 2.563655 2.069107 1.091672 2.146906 2.149808 4.117363 5.435652 4.739053 4.443068 4.295757 5.557251 5.036305 6.465968 5.329220 7.320887 0.000000 6.816228 2.282349 2.895453 2.836881 3.508731 1.014574 2.120404 2.717711 2.803814 3.328199 4.428622 3.352571 3.584349 4.391999 5.275980 5.252482 5.103583 4.970684 7.838149 2.961409 0.000000 8.012431 4.809459 5.944783 5.746975 4.959057 3.404206 2.167610 1.093571 2.771097 5.982464 6.610584 6.115567 5.807197 6.369385 6.949757 6.836777 7.186519 6.944949 8.640213 2.506876 3.734270 0.000000 7.835509 4.339392 5.293074 4.986398 5.011375 2.720479 2.171722 1.095804 2.807009 5.445298 5.972278 5.327186 5.157914 6.191892 6.654626 6.749816 6.361579 6.526381 8.787744 3.062647 2.567964 1.770345 0.000000 8.740560 3.943744 5.320627 4.477727 4.239224 2.689319 2.173014 1.093122 3.487031 5.769032 6.892612 6.060638 4.251206 6.371310 7.398635 7.158977 7.575971 5.420418 9.435651 2.476117 3.028958 1.774616 1.774808 0.000000 5.208045 4.060358 4.294601 5.233666 4.727938 2.758246 2.172702 2.810739 1.095003 3.771682 3.604683 3.386488 6.041356 4.320940 4.159661 4.484667 4.043036 7.295080 6.239235 3.064219 2.659059 3.146617 2.638086 3.815551 0.000000 4.497120 3.437892 3.570977 4.934656 3.678718 2.763365 2.176450 3.487367 1.091951 2.846057 3.226015 3.018029 5.869365 2.904141 3.248946 3.096529 4.232174 6.854414 5.122267 2.479700 3.167211 3.766321 3.814438 4.324697 1.772231 0.000000 5.571343 4.572405 5.111848 5.960721 4.687554 3.435364 2.167088 2.766140 1.094208 4.572280 4.666117 4.589350 6.584377 4.645947 4.712757 4.706779 5.319582 7.654742 6.132813 2.509468 3.796254 2.550849 3.135517 3.764285 1.771982 1.772720 0.000000 4.895428 3.641651 2.593772 4.228389 4.857349 3.470745 4.330733 5.345661 3.956056 2.136639 2.152990 1.084000 5.558821 3.387467 3.402510 3.858723 2.713952 6.662416 6.239438 5.031343 2.984888 6.145413 5.071191 5.917323 3.498895 3.611368 4.974801 0.000000 9.499843 2.697971 4.150291 2.100396 3.065763 2.925939 3.793450 3.992342 5.222820 5.288878 7.255177 6.003034 1.093285 6.020996 7.808762 7.260425 8.217846 2.171459 10.123464 3.732956 3.347502 4.899611 4.428105 3.290235 5.600191 5.496524 5.951520 5.778853 0.000000 10.066900 3.426125 4.372182 2.038532 4.233434 3.803248 5.017228 5.206066 6.282242 5.667469 7.566182 6.209053 1.090629 6.642089 8.331865 7.919570 8.387366 2.168593 10.877155 5.199310 3.810978 6.226815 5.325923 4.592628 6.416310 6.500643 7.156506 5.744194 1.770478 0.000000 4.964715 3.298973 2.661080 4.562685 2.985709 4.238758 4.571702 6.093173 4.406393 2.146532 3.903258 3.395926 5.727028 1.082871 3.414129 2.159668 5.408877 6.052396 4.962488 4.284823 4.827380 6.596083 6.594721 6.484840 5.002955 3.446740 5.070163 4.275658 5.836141 6.569330 0.000000 2.979466 5.343669 4.547988 6.729677 5.162444 5.744246 5.663515 7.125941 4.816650 3.364206 3.422167 3.856001 7.952411 2.129952 2.163254 1.081216 4.710323 8.445151 2.525005 5.527824 6.168469 7.382021 7.508683 7.807366 5.260562 3.732695 5.172772 4.939583 7.946411 8.721173 2.460601 0.000000 2.948036 6.786178 5.592647 7.636227 7.661021 6.504922 6.805154 7.799305 5.710025 4.451565 2.162170 3.247595 8.998304 4.844731 2.875512 4.192882 1.095417 10.026569 4.714004 7.456872 6.113151 8.264447 7.455746 8.651472 5.120260 5.174534 6.315168 3.487379 9.143053 9.230658 5.910171 4.963339 0.000000 4.129845 5.839398 4.845310 6.526615 6.936193 5.323197 5.751721 6.559063 4.854723 3.984657 2.151474 2.596781 7.792675 4.811377 3.449581 4.586882 1.091302 8.969718 5.869085 6.568328 4.740765 7.135271 6.069035 7.356521 4.072679 4.583742 5.595875 2.337987 7.906305 7.896871 5.870569 5.557629 1.768685 0.000000 2.950531 6.401113 5.575159 7.417272 7.227130 5.744386 5.734675 6.559664 4.474566 4.435765 2.160338 3.235665 8.645685 4.836330 2.874499 4.190603 1.095605 9.801975 4.707074 6.460819 5.366120 6.883815 6.179857 7.512593 3.776959 4.152020 4.920539 3.469300 8.584564 8.904384 5.899931 4.964271 1.762205 1.769244 0.000000 11.357706 4.451251 5.580467 3.387748 4.436991 5.262397 6.177804 6.449581 7.565225 6.900684 9.133383 7.809528 2.141014 7.497281 9.599310 8.857890 10.199468 1.094502 11.822452 5.907464 5.674889 7.278822 6.921575 5.658117 8.006408 7.664737 8.290558 7.610974 2.508177 2.501844 7.059763 9.438764 11.013845 9.887314 10.712415 0.000000 10.546659 3.959151 4.613895 2.687426 4.173761 5.137708 6.311671 6.904350 7.490805 5.993527 8.271707 6.918505 2.156886 6.638098 8.759827 8.028550 9.357665 1.093085 11.051267 6.137640 5.454455 7.833870 7.278527 6.332318 7.853453 7.388145 8.359757 6.723627 3.076835 2.510753 6.229852 8.646875 10.053855 9.048607 10.015712 1.774324 0.000000 10.012189 3.352824 4.410344 2.740317 2.981893 4.530787 5.392238 6.043441 6.630535 5.642713 7.994939 6.741243 2.160346 6.020681 8.269330 7.383326 9.213548 1.092349 10.314124 4.956914 5.146866 6.827065 6.652810 5.462110 7.206535 6.525362 7.356643 6.761172 2.515897 3.076089 5.453654 7.867880 9.981287 9.065003 9.739477 1.775000 1.777967 0.000000 2.357516 8.597712 7.748474 9.999291 8.571899 8.566151 8.192764 9.406804 6.882177 6.380006 5.002063 6.177661 11.251702 5.501620 3.767939 4.115314 5.388994 11.918192 1.091622 8.253680 8.779028 9.408631 9.588029 10.316687 7.011700 6.024012 6.866268 7.128224 11.158764 11.918316 6.051072 3.604731 5.180532 6.479769 5.173504 12.898898 12.138176 11.397167 0.000000 2.443197 7.552749 6.584265 8.881809 7.464466 7.829413 7.677687 9.052652 6.578617 5.289409 4.421123 5.355872 10.168496 4.260563 3.066518 2.967497 5.202643 10.687161 1.091042 7.643552 8.114729 9.208836 9.316676 9.846473 6.823624 5.568421 6.775104 6.382723 10.191243 10.876431 4.683515 2.305268 5.024897 6.234933 5.322102 11.701887 10.817808 10.132389 1.776165 0.000000 2.442955 7.198718 6.564408 8.685536 7.010980 7.192005 6.724427 7.983115 5.514405 5.271194 4.410231 5.339345 9.847269 4.252043 3.061090 2.967764 5.189062 10.470388 1.091058 6.655379 7.548766 7.964423 8.303163 8.838115 5.855683 4.611557 5.469007 6.361370 9.679686 10.589136 4.675460 2.321950 5.316862 6.220280 5.002331 11.410934 10.778799 9.889653 1.776339 1.793604 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7776,-.0035,-.0475;2.1465,-.4238,-.1369;1.0035,-1.3573,.5667;3.3454,-.9669,.7771;2.2836,-.6161,-1.6092;1.902,1.1496,.267;1.4385,2.215,-.6512;2.2129,3.4974,-.3496;-.0743,2.4222,-.5584;-.3525,-1.0582,.381;-2.3952,-.1414,1.304;-1.0431,-.4597,1.4274;4.7225,-.5488,.5009;-.9893,-1.3706,-.8096;-3.0485,-.4419,.086;-2.3402,-1.0578,-.9517;-3.1178,.5222,2.4465;5.4562,-1.6273,-.2663;-5.2239,-.526,-1.7354;1.6908,1.8776,-1.6583;1.7754,1.3473,1.254;1.9116,4.2954,-1.034;2.0139,3.8373,.6729;3.289,3.3374,-.4559;-.3627,2.7127,.4572;-.6134,1.5091,-.8193;-.3904,3.2163,-1.2415;-.5122,-.23,2.3441;4.7136,.4007,-.0409;5.1652,-.3792,1.4831;-.4399,-1.8397,-1.6163;-2.8257,-1.3015,-1.8866;-3.9681,-.079,2.7862;-2.4489,.6694,3.2961;-3.5126,1.5011,2.1529;6.4973,-1.323,-.4127;5.4467,-2.5693,.2882;5.0009,-1.789,-1.246;-6.2778,-.2646,-1.8472;-5.1109,-1.6036,-1.8634;-4.6439,.012,-2.4867; 0.5977159 0.1561843 0.1456851 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= 566 RedAO= T EigKep= 1.50D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 6.14D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03111126355 -1529.03111126348 0.000000000067 -1529.03111126 2 1.524455526150e+03 -7.261555583040e+03 2.377239134744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5282 273.80 0.0374 0.000 80 83 0.18637 81 82 0.67195 -1528.86470281 2 Singlet-A 4.9232 251.83 0.3597 0.000 80 82 -0.10377 81 83 0.68602 3 Singlet-A 5.0418 245.91 0.0056 0.000 81 84 0.52204 81 85 0.45443 4 Singlet-A 5.2992 233.97 0.0056 0.000 81 84 -0.39764 81 85 0.42336 81 86 0.32189 81 89 -0.14985 5 Singlet-A 5.4888 225.89 0.0115 0.000 81 84 0.22111 81 85 -0.18686 81 86 0.57727 81 87 -0.11694 81 88 -0.24008 6 Singlet-A 5.7581 215.32 0.0016 0.000 81 84 0.11223 81 85 -0.26142 81 87 0.32389 81 88 0.32708 81 89 -0.31379 81 91 0.23907 81 92 0.14439 7 Singlet-A 5.8327 212.57 0.0793 0.000 78 82 -0.26181 79 82 0.24477 80 82 0.37308 80 83 0.42934 81 82 -0.12322 8 Singlet-A 5.9053 209.95 0.0024 0.000 81 86 0.18775 81 87 -0.23289 81 88 0.50225 81 89 0.35772 81 93 -0.10657 9 Singlet-A 5.9184 209.49 0.0857 0.000 78 82 0.16783 79 82 0.46481 80 82 0.29133 80 83 -0.33722 81 87 -0.12510 81 89 -0.12240 10 Singlet-A 5.9779 207.40 0.0169 0.000 79 82 0.10038 80 83 -0.18147 81 86 0.10489 81 87 0.43932 81 88 -0.11197 81 89 0.39913 81 90 0.20469 81 92 -0.10449 PT21421S 2024-09-20T22:14:45.000 -88.85392 -77.18984 -19.16322 -19.15388 -19.09163 -14.32061 -10.23889 -10.23028 -10.21092 -10.21036 -10.19390 -10.19250 -10.18173 -10.17832 -10.17770 -10.16490 -10.15830 -10.15534 -10.15148 -7.93986 -6.67065 -5.90383 -5.89972 -5.89397 -4.83328 -4.83272 -4.83092 -1.09462 -1.04593 -0.98175 -0.90983 -0.87468 -0.80344 -0.78142 -0.77366 -0.75933 -0.73928 -0.69430 -0.68494 -0.66914 -0.64215 -0.61012 -0.60564 -0.59304 -0.57246 -0.54005 -0.52235 -0.49792 -0.48652 -0.47969 -0.46872 -0.45495 -0.44756 -0.44470 -0.43551 -0.43093 -0.42432 -0.41997 -0.41826 -0.41107 -0.40828 -0.39886 -0.38940 -0.38415 -0.38177 -0.37676 -0.37557 -0.36713 -0.35997 -0.34823 -0.34639 -0.34316 -0.33841 -0.32734 -0.32089 -0.30831 -0.30485 -0.28676 -0.26457 -0.25744 -0.21423 -0.02043 -0.01549 0.00022 0.00504 0.01224 0.02200 0.02271 0.02318 0.03560 0.03714 0.04097 0.04285 0.04746 0.05058 0.05407 0.05475 0.05971 0.06400 0.06723 0.07125 0.07397 0.07682 0.07964 0.08345 0.08507 0.08792 0.08960 0.09526 0.09758 0.09957 0.10459 0.10771 0.11159 0.11383 0.11951 0.12192 0.12229 0.12297 0.13072 0.13262 0.13695 0.13950 0.14304 0.14721 0.14805 0.15013 0.15317 0.15886 0.15940 0.16509 0.16590 0.17207 0.17394 0.17738 0.18063 0.18250 0.18721 0.18856 0.19201 0.19327 0.19701 0.19896 0.20157 0.20634 0.20763 0.21135 0.21465 0.21737 0.22063 0.22230 0.22742 0.22869 0.23096 0.23669 0.24118 0.24455 0.24770 0.24990 0.25294 0.25556 0.26019 0.26397 0.26481 0.27197 0.27330 0.27658 0.28109 0.28504 0.28744 0.29335 0.29692 0.29930 0.30110 0.30538 0.30644 0.31018 0.31584 0.32042 0.32536 0.32726 0.33280 0.33584 0.34038 0.34330 0.35156 0.35728 0.36020 0.36393 0.37065 0.37534 0.37828 0.38722 0.39098 0.39508 0.39952 0.40981 0.41347 0.41818 0.42235 0.43735 0.43774 0.44588 0.45295 0.45955 0.47218 0.47357 0.48423 0.48662 0.49672 0.50995 0.51639 0.52135 0.52895 0.53050 0.53888 0.55108 0.55565 0.55909 0.56543 0.56926 0.57483 0.58216 0.59643 0.59833 0.60364 0.60668 0.61228 0.62021 0.63075 0.63217 0.63620 0.64375 0.64996 0.65455 0.65876 0.66445 0.67069 0.67580 0.67970 0.68470 0.68966 0.69320 0.69889 0.70553 0.71138 0.71594 0.72010 0.72580 0.73104 0.73497 0.73882 0.74468 0.75024 0.75704 0.76246 0.77060 0.77373 0.78077 0.78411 0.79642 0.80045 0.80294 0.81756 0.82781 0.84126 0.84728 0.85748 0.86339 0.87308 0.89656 0.90528 0.90943 0.91355 0.92960 0.94070 0.94142 0.95242 0.95999 0.96233 0.97268 0.98650 1.00180 1.00377 1.01128 1.01448 1.02115 1.04008 1.04821 1.05458 1.05826 1.06567 1.08466 1.08932 1.09418 1.10364 1.10775 1.11728 1.12300 1.13508 1.14768 1.15165 1.17729 1.18234 1.18501 1.19562 1.20711 1.22672 1.24025 1.25378 1.25934 1.27987 1.29571 1.30970 1.32542 1.34620 1.34892 1.36795 1.37837 1.39606 1.40915 1.43040 1.44171 1.44890 1.45876 1.46829 1.47443 1.47636 1.48436 1.49731 1.50864 1.51739 1.52661 1.52952 1.54592 1.54683 1.56115 1.56781 1.56910 1.57705 1.58162 1.58928 1.59398 1.60145 1.60361 1.61088 1.61767 1.62921 1.63418 1.63993 1.64668 1.64963 1.65956 1.66658 1.67131 1.67829 1.68222 1.69103 1.69665 1.69950 1.72546 1.74042 1.74929 1.75130 1.76320 1.77349 1.78213 1.78684 1.79613 1.80431 1.81086 1.81881 1.83183 1.83212 1.84489 1.86284 1.87242 1.89157 1.90159 1.90759 1.92303 1.93239 1.94927 1.95271 1.96730 1.97155 1.97505 1.98127 1.99775 2.00528 2.02263 2.03154 2.03759 2.05705 2.06117 2.06551 2.09195 2.10525 2.10902 2.11639 2.12861 2.14037 2.14505 2.17336 2.17784 2.18473 2.19823 2.21381 2.23730 2.24982 2.25280 2.29480 2.29516 2.29956 2.30723 2.32368 2.33648 2.36939 2.37053 2.40536 2.41946 2.43503 2.45435 2.47104 2.47124 2.47189 2.48223 2.49150 2.49715 2.50017 2.50536 2.53223 2.53479 2.54262 2.54771 2.55545 2.56281 2.58129 2.58380 2.58955 2.59268 2.59871 2.60549 2.61588 2.62305 2.63248 2.64969 2.65923 2.68345 2.69420 2.70601 2.71262 2.72141 2.73647 2.74653 2.75240 2.76756 2.77226 2.78573 2.78966 2.79727 2.80707 2.83013 2.83768 2.85194 2.85913 2.86776 2.86912 2.87961 2.88715 2.89674 2.90593 2.92147 2.93024 2.94670 2.95403 2.97094 2.99505 2.99897 3.00741 3.01941 3.05090 3.06571 3.09049 3.09520 3.12765 3.13374 3.15759 3.17435 3.18525 3.21531 3.24346 3.26994 3.27999 3.30349 3.31725 3.36813 3.39239 3.41858 3.46577 3.57169 3.59898 3.60521 3.64941 3.69728 3.74452 3.74821 3.78475 3.79487 3.80459 3.81529 3.81933 3.82007 3.82983 3.85321 3.85496 3.89552 3.99049 4.00515 4.08605 4.10501 4.17074 4.18609 4.23198 4.32419 4.34070 4.41607 4.81001 4.84447 5.06170 5.09997 5.10852 5.13671 5.15329 5.17701 5.28832 5.46689 5.65741 7.34545 7.99831 14.02543 14.06635 14.15660 17.33407 17.53069 17.54704 23.57957 23.81882 23.85965 23.91313 23.91936 23.93110 23.97301 23.97983 23.99028 23.99377 24.04611 24.09846 24.18117 35.55608 49.92331 49.96138 49.97441 163.45331 189.17644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.526965 0.638007 -0.153512 -0.173446 -0.407286 -0.458347 -0.217861 -0.505688 -0.435621 -0.351212 0.181582 0.116223 -0.185633 -0.129646 0.119188 -0.003493 -0.457192 -0.487758 -0.545455 0.193086 0.319009 0.157082 0.155393 0.153034 0.153209 0.183825 0.153423 0.153091 0.197779 0.187978 0.175047 0.173036 0.184636 0.162612 0.181815 0.161149 0.162495 0.161982 0.204440 0.206874 0.203125 -0.00000 -0.8107 4.1681 1.7235 4.5827 -111.5697 -131.4596 -127.4589 9.0818 16.8238 4.0311 11.9264 -7.9636 -3.9629 9.0818 16.8238 4.0311 97.0969 14.2575 19.2773 15.8104 -10.2501 -30.0785 -32.3413 8.8327 -10.6227 -13.7594 -7007.1646 -1683.5387 -994.3839 -3.5669 390.3894 -5.1576 -2.8402 72.0674 10.1101 -1632.1244 -1416.8737 -439.0593 36.2934 11.8618 25.0539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Fenamiphos CONF304 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0311113 RMSD=5.111e-09 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.534140367 -1.4049143949 0.1862964435 0 1.9540607141 1.0509882124 0.1983372561 0 0.5751502674 1.6087998579 -0.4802004506 0 2.9239654835 1.9327762113 -0.723153419 0 2.049830322 1.2635307127 1.6711369421 0 2.1812982115 -0.5208235856 -0.2215240976 0 2.0685933579 -1.6830364796 0.6891451186 0 3.1839458762 -2.6754032272 0.3629244466 0 0.6841708573 -2.3291532631 0.6118454136 0 -0.6281283213 0.9191788955 -0.2820833118 0 -2.3203655764 -0.5552308763 -1.1917110887 0 -1.1256421476 0.1510390737 -1.3273278269 0 4.3670673636 1.9400957365 -0.4684661692 0 -1.3110918538 1.0188778406 0.919773069 0 -3.0151593284 -0.4719423039 0.0375434328 0 -2.5060720157 0.3181001792 1.0741299851 0 -2.8305668644 -1.3942368386 -2.3334682784 0 4.7591516136 3.1816011043 0.3028748005 0 -5.0900774938 -1.0519008564 1.8855852689 0 2.2243779598 -1.2940424292 1.6971940502 0 2.104395952 -0.7392734831 -1.2093125407 0 3.1432668284 -3.532277393 1.0411649618 0 3.0795238668 -3.0508101073 -0.6612588881 0 4.16556832 -2.2039760146 0.4582604061 0 0.4797843763 -2.6840598104 -0.4036833875 0 -0.0976225617 -1.619426334 0.8901323366 0 0.6280952975 -3.1868392327 1.2889880333 0 -0.56421584 0.096641554 -2.2530154737 0 4.6484650966 1.0263993336 0.0618608172 0 4.8254445077 1.9173572451 -1.4578315852 0 -0.9136038075 1.6234878418 1.7254160925 0 -3.0279489964 0.3992558786 2.0175732789 0 -3.8259701763 -1.0698019482 -2.655729739 0 -2.1608931008 -1.3294707245 -3.1927014392 0 -2.9127696554 -2.4485302101 -2.0470091568 0 5.8457302603 3.1988676013 0.4331929106 0 4.4623074094 4.0827295552 -0.2399751181 0 4.2911262268 3.1930044623 1.2898132651 0 -6.0172385944 -1.6152203841 2.0067554894 0 -5.3000342333 0.0095994549 2.0252553339 0 -4.3653917643 -1.3995384956 2.6234104803 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5341,-1.4049,.1863;1.9541,1.051,.1983;.5752,1.6088,-.4802;2.924,1.9328,-.7232;2.0498,1.2635,1.6711;2.1813,-.5208,-.2215;2.0686,-1.683,.6891;3.1839,-2.6754,.3629;.6842,-2.3292,.6118;-.6281,.9192,-.2821;-2.3204,-.5552,-1.1917;-1.1256,.151,-1.3273;4.3671,1.9401,-.4685;-1.3111,1.0189,.9198;-3.0152,-.4719,.0375;-2.5061,.3181,1.0741;-2.8306,-1.3942,-2.3335;4.7592,3.1816,.3029;-5.0901,-1.0519,1.8856;2.2244,-1.294,1.6972;2.1044,-.7393,-1.2093;3.1433,-3.5323,1.0412;3.0795,-3.0508,-.6613;4.1656,-2.204,.4583;.4798,-2.6841,-.4037;-.0976,-1.6194,.8901;.6281,-3.1868,1.289;-.5642,.0966,-2.253;4.6485,1.0264,.0619;4.8254,1.9174,-1.4578;-.9136,1.6235,1.7254;-3.0279,.3993,2.0176;-3.826,-1.0698,-2.6557;-2.1609,-1.3295,-3.1927;-2.9128,-2.4485,-2.047;5.8457,3.1989,.4332;4.4623,4.0827,-.24;4.2911,3.193,1.2898;-6.0172,-1.6152,2.0068;-5.3,.0096,2.0253;-4.3654,-1.3995,2.6234; 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 Fenamiphos CONF304 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 955 A 955 1372 1069 81 81 1830.8731323657 41 41 41 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 -0.0441812916 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.937460 0.000000 5.969216 1.634919 0.000000 8.221352 1.602314 2.383468 0.000000 7.257687 1.491135 2.630997 2.635266 0.000000 6.785650 1.642715 2.679911 2.612152 2.604490 0.000000 6.627692 2.780090 3.799201 3.974965 3.105949 1.480797 0.000000 7.823950 3.927556 5.086361 4.741569 4.302655 2.447263 1.528144 0.000000 5.316586 3.634414 4.088022 4.996293 3.986791 2.491175 1.529728 2.535888 0.000000 4.569214 2.629806 1.400966 3.720120 3.332433 3.157555 3.871320 5.279106 3.615646 0.000000 2.742566 4.773143 3.684194 5.823464 5.531944 4.605152 4.906376 6.099956 3.927704 2.421771 0.000000 4.041028 3.552764 2.394867 4.465304 4.506890 3.551064 4.199183 5.423862 3.631414 1.389279 1.394480 0.000000 9.531490 2.656641 3.806380 1.465422 3.225714 3.300711 4.444112 4.836716 5.740844 5.101861 7.174364 5.840225 0.000000 4.098878 3.344058 2.421950 4.633587 3.452564 3.983720 4.333105 5.844926 3.909630 1.385943 2.820429 2.415988 5.917545 0.000000 1.788817 5.199838 4.181850 6.452483 5.597733 5.203141 5.266486 6.587110 4.179007 2.781240 1.414476 2.412728 7.782753 2.429963 0.000000 2.805368 4.604011 3.684532 5.943291 4.691109 4.934972 5.008026 6.468630 4.171248 2.393174 2.435412 2.774977 7.228452 1.393877 1.399231 0.000000 3.041626 5.939851 4.904257 6.839355 6.849735 5.508353 5.763798 6.714632 4.679992 3.796157 1.505937 2.511367 8.148739 4.326142 2.550764 3.827417 0.000000 10.364120 3.524057 4.537927 2.445446 3.590481 4.541836 5.572523 6.065425 6.860710 5.872267 8.143541 6.817086 1.513285 6.473468 8.594108 7.847162 9.246211 0.000000 1.822434 7.542469 6.691119 8.940844 7.509028 7.589128 7.285353 8.568181 6.049441 5.337877 4.169861 5.242769 10.194665 4.416067 2.838467 3.035201 4.798228 10.836735 0.000000 6.926231 2.796214 3.985912 4.093881 2.563655 2.069107 1.091672 2.146906 2.149808 4.117363 5.435652 4.739053 4.443068 4.295757 5.557251 5.036305 6.465968 5.329220 7.320887 0.000000 6.816228 2.282349 2.895453 2.836881 3.508731 1.014574 2.120404 2.717711 2.803814 3.328199 4.428622 3.352571 3.584349 4.391999 5.275980 5.252482 5.103583 4.970684 7.838149 2.961409 0.000000 8.012431 4.809459 5.944783 5.746975 4.959057 3.404206 2.167610 1.093571 2.771097 5.982464 6.610584 6.115567 5.807197 6.369385 6.949757 6.836777 7.186519 6.944949 8.640213 2.506876 3.734270 0.000000 7.835509 4.339392 5.293074 4.986398 5.011375 2.720479 2.171722 1.095804 2.807009 5.445298 5.972278 5.327186 5.157914 6.191892 6.654626 6.749816 6.361579 6.526381 8.787744 3.062647 2.567964 1.770345 0.000000 8.740560 3.943744 5.320627 4.477727 4.239224 2.689319 2.173014 1.093122 3.487031 5.769032 6.892612 6.060638 4.251206 6.371310 7.398635 7.158977 7.575971 5.420418 9.435651 2.476117 3.028958 1.774616 1.774808 0.000000 5.208045 4.060358 4.294601 5.233666 4.727938 2.758246 2.172702 2.810739 1.095003 3.771682 3.604683 3.386488 6.041356 4.320940 4.159661 4.484667 4.043036 7.295080 6.239235 3.064219 2.659059 3.146617 2.638086 3.815551 0.000000 4.497120 3.437892 3.570977 4.934656 3.678718 2.763365 2.176450 3.487367 1.091951 2.846057 3.226015 3.018029 5.869365 2.904141 3.248946 3.096529 4.232174 6.854414 5.122267 2.479700 3.167211 3.766321 3.814438 4.324697 1.772231 0.000000 5.571343 4.572405 5.111848 5.960721 4.687554 3.435364 2.167088 2.766140 1.094208 4.572280 4.666117 4.589350 6.584377 4.645947 4.712757 4.706779 5.319582 7.654742 6.132813 2.509468 3.796254 2.550849 3.135517 3.764285 1.771982 1.772720 0.000000 4.895428 3.641651 2.593772 4.228389 4.857349 3.470745 4.330733 5.345661 3.956056 2.136639 2.152990 1.084000 5.558821 3.387467 3.402510 3.858723 2.713952 6.662416 6.239438 5.031343 2.984888 6.145413 5.071191 5.917323 3.498895 3.611368 4.974801 0.000000 9.499843 2.697971 4.150291 2.100396 3.065763 2.925939 3.793450 3.992342 5.222820 5.288878 7.255177 6.003034 1.093285 6.020996 7.808762 7.260425 8.217846 2.171459 10.123464 3.732956 3.347502 4.899611 4.428105 3.290235 5.600191 5.496524 5.951520 5.778853 0.000000 10.066900 3.426125 4.372182 2.038532 4.233434 3.803248 5.017228 5.206066 6.282242 5.667469 7.566182 6.209053 1.090629 6.642089 8.331865 7.919570 8.387366 2.168593 10.877155 5.199310 3.810978 6.226815 5.325923 4.592628 6.416310 6.500643 7.156506 5.744194 1.770478 0.000000 4.964715 3.298973 2.661080 4.562685 2.985709 4.238758 4.571702 6.093173 4.406393 2.146532 3.903258 3.395926 5.727028 1.082871 3.414129 2.159668 5.408877 6.052396 4.962488 4.284823 4.827380 6.596083 6.594721 6.484840 5.002955 3.446740 5.070163 4.275658 5.836141 6.569330 0.000000 2.979466 5.343669 4.547988 6.729677 5.162444 5.744246 5.663515 7.125941 4.816650 3.364206 3.422167 3.856001 7.952411 2.129952 2.163254 1.081216 4.710323 8.445151 2.525005 5.527824 6.168469 7.382021 7.508683 7.807366 5.260562 3.732695 5.172772 4.939583 7.946411 8.721173 2.460601 0.000000 2.948036 6.786178 5.592647 7.636227 7.661021 6.504922 6.805154 7.799305 5.710025 4.451565 2.162170 3.247595 8.998304 4.844731 2.875512 4.192882 1.095417 10.026569 4.714004 7.456872 6.113151 8.264447 7.455746 8.651472 5.120260 5.174534 6.315168 3.487379 9.143053 9.230658 5.910171 4.963339 0.000000 4.129845 5.839398 4.845310 6.526615 6.936193 5.323197 5.751721 6.559063 4.854723 3.984657 2.151474 2.596781 7.792675 4.811377 3.449581 4.586882 1.091302 8.969718 5.869085 6.568328 4.740765 7.135271 6.069035 7.356521 4.072679 4.583742 5.595875 2.337987 7.906305 7.896871 5.870569 5.557629 1.768685 0.000000 2.950531 6.401113 5.575159 7.417272 7.227130 5.744386 5.734675 6.559664 4.474566 4.435765 2.160338 3.235665 8.645685 4.836330 2.874499 4.190603 1.095605 9.801975 4.707074 6.460819 5.366120 6.883815 6.179857 7.512593 3.776959 4.152020 4.920539 3.469300 8.584564 8.904384 5.899931 4.964271 1.762205 1.769244 0.000000 11.357706 4.451251 5.580467 3.387748 4.436991 5.262397 6.177804 6.449581 7.565225 6.900684 9.133383 7.809528 2.141014 7.497281 9.599310 8.857890 10.199468 1.094502 11.822452 5.907464 5.674889 7.278822 6.921575 5.658117 8.006408 7.664737 8.290558 7.610974 2.508177 2.501844 7.059763 9.438764 11.013845 9.887314 10.712415 0.000000 10.546659 3.959151 4.613895 2.687426 4.173761 5.137708 6.311671 6.904350 7.490805 5.993527 8.271707 6.918505 2.156886 6.638098 8.759827 8.028550 9.357665 1.093085 11.051267 6.137640 5.454455 7.833870 7.278527 6.332318 7.853453 7.388145 8.359757 6.723627 3.076835 2.510753 6.229852 8.646875 10.053855 9.048607 10.015712 1.774324 0.000000 10.012189 3.352824 4.410344 2.740317 2.981893 4.530787 5.392238 6.043441 6.630535 5.642713 7.994939 6.741243 2.160346 6.020681 8.269330 7.383326 9.213548 1.092349 10.314124 4.956914 5.146866 6.827065 6.652810 5.462110 7.206535 6.525362 7.356643 6.761172 2.515897 3.076089 5.453654 7.867880 9.981287 9.065003 9.739477 1.775000 1.777967 0.000000 2.357516 8.597712 7.748474 9.999291 8.571899 8.566151 8.192764 9.406804 6.882177 6.380006 5.002063 6.177661 11.251702 5.501620 3.767939 4.115314 5.388994 11.918192 1.091622 8.253680 8.779028 9.408631 9.588029 10.316687 7.011700 6.024012 6.866268 7.128224 11.158764 11.918316 6.051072 3.604731 5.180532 6.479769 5.173504 12.898898 12.138176 11.397167 0.000000 2.443197 7.552749 6.584265 8.881809 7.464466 7.829413 7.677687 9.052652 6.578617 5.289409 4.421123 5.355872 10.168496 4.260563 3.066518 2.967497 5.202643 10.687161 1.091042 7.643552 8.114729 9.208836 9.316676 9.846473 6.823624 5.568421 6.775104 6.382723 10.191243 10.876431 4.683515 2.305268 5.024897 6.234933 5.322102 11.701887 10.817808 10.132389 1.776165 0.000000 2.442955 7.198718 6.564408 8.685536 7.010980 7.192005 6.724427 7.983115 5.514405 5.271194 4.410231 5.339345 9.847269 4.252043 3.061090 2.967764 5.189062 10.470388 1.091058 6.655379 7.548766 7.964423 8.303163 8.838115 5.855683 4.611557 5.469007 6.361370 9.679686 10.589136 4.675460 2.321950 5.316862 6.220280 5.002331 11.410934 10.778799 9.889653 1.776339 1.793604 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7776,-.0035,-.0475;2.1465,-.4238,-.1369;1.0035,-1.3573,.5667;3.3454,-.9669,.7771;2.2836,-.6161,-1.6092;1.902,1.1496,.267;1.4385,2.215,-.6512;2.2129,3.4974,-.3496;-.0743,2.4222,-.5584;-.3525,-1.0582,.381;-2.3952,-.1414,1.304;-1.0431,-.4597,1.4274;4.7225,-.5488,.5009;-.9893,-1.3706,-.8096;-3.0485,-.4419,.086;-2.3402,-1.0578,-.9517;-3.1178,.5222,2.4465;5.4562,-1.6273,-.2663;-5.2239,-.526,-1.7354;1.6908,1.8776,-1.6583;1.7754,1.3473,1.254;1.9116,4.2954,-1.034;2.0139,3.8373,.6729;3.289,3.3374,-.4559;-.3627,2.7127,.4572;-.6134,1.5091,-.8193;-.3904,3.2163,-1.2415;-.5122,-.23,2.3441;4.7136,.4007,-.0409;5.1652,-.3792,1.4831;-.4399,-1.8397,-1.6163;-2.8257,-1.3015,-1.8866;-3.9681,-.079,2.7862;-2.4489,.6694,3.2961;-3.5126,1.5011,2.1529;6.4973,-1.323,-.4127;5.4467,-2.5693,.2882;5.0009,-1.789,-1.246;-6.2778,-.2646,-1.8472;-5.1109,-1.6036,-1.8634;-4.6439,.012,-2.4867; 0.5977159 0.1561843 0.1456851 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= 955 RedAO= T EigKep= 1.51D-06 NBF= 955 NBsUse= 952 1.00D-06 EigRej= 9.79D-07 NBFU= 952 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= 1051 1042 1051 1051 1051 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03713045242 -1529.12712679323 -0.089996340807 -1529.12674328116 0.000383512066 -1529.12863466675 -0.001891385589 -1529.12869158764 -0.000056920885 -1529.12869919973 -0.000007612086 -1529.12869999781 -0.000000798083 -1529.12870004672 -0.000000048912 -1529.12870005494 -0.000000008218 -1529.12870005512 -0.000000000186 -1529.12870005499 0.000000000139 -1529.12870005506 -0.000000000078 -1529.12870006 12 1.524134695859e+03 -7.261974067329e+03 2.377880860532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413273482 LenY= 1412129652 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. PT22628.300S 2024-09-20T23:24:37.000 -88.85274 -77.17159 -19.16185 -19.15246 -19.08790 -14.31798 -10.23646 -10.22792 -10.20860 -10.20835 -10.19230 -10.18999 -10.17974 -10.17597 -10.17556 -10.16333 -10.15679 -10.15389 -10.15006 -7.93744 -6.64837 -5.90106 -5.89737 -5.89232 -4.81160 -4.81076 -4.80882 -1.08705 -1.04031 -0.97295 -0.90561 -0.87181 -0.79990 -0.77925 -0.77092 -0.75732 -0.73666 -0.69263 -0.68427 -0.66540 -0.63940 -0.60773 -0.60320 -0.59068 -0.56879 -0.53641 -0.51837 -0.49536 -0.48430 -0.47740 -0.46709 -0.45357 -0.44603 -0.44277 -0.43365 -0.42994 -0.42293 -0.41921 -0.41650 -0.40952 -0.40685 -0.39754 -0.38821 -0.38380 -0.38016 -0.37588 -0.37421 -0.36598 -0.35849 -0.34684 -0.34551 -0.34142 -0.33750 -0.32638 -0.31957 -0.30698 -0.30391 -0.28597 -0.26395 -0.25680 -0.21328 -0.02058 -0.01554 -0.00097 0.00371 0.01119 0.02057 0.02121 0.02229 0.03437 0.03603 0.03930 0.04185 0.04604 0.04923 0.05235 0.05312 0.05810 0.06320 0.06532 0.06933 0.07180 0.07513 0.07808 0.08214 0.08293 0.08606 0.08793 0.09319 0.09647 0.09728 0.10325 0.10642 0.10999 0.11266 0.11815 0.11904 0.11930 0.12157 0.12915 0.13024 0.13474 0.13742 0.14094 0.14489 0.14533 0.14747 0.15014 0.15596 0.15736 0.16038 0.16161 0.16848 0.16974 0.17373 0.17652 0.17818 0.18019 0.18457 0.18741 0.19052 0.19203 0.19422 0.19810 0.20098 0.20169 0.20510 0.20932 0.21190 0.21373 0.21792 0.21889 0.22166 0.22383 0.22993 0.23190 0.23496 0.23899 0.24090 0.24493 0.24747 0.25274 0.25470 0.25588 0.26150 0.26377 0.26650 0.27026 0.27339 0.27786 0.27960 0.28261 0.28396 0.28905 0.28965 0.29401 0.29622 0.30263 0.30427 0.30602 0.30800 0.31072 0.31710 0.32008 0.32146 0.32558 0.32698 0.33062 0.33327 0.33555 0.34178 0.34737 0.34972 0.35239 0.35866 0.36364 0.36519 0.37021 0.37314 0.37454 0.37752 0.38139 0.38765 0.39062 0.39779 0.39928 0.40561 0.41288 0.41538 0.41724 0.42444 0.42698 0.43087 0.43184 0.43470 0.44112 0.44643 0.44741 0.45670 0.45878 0.46158 0.47097 0.47376 0.48133 0.48352 0.48681 0.49157 0.50060 0.50439 0.50720 0.50899 0.51507 0.51926 0.52440 0.52657 0.53185 0.53519 0.53903 0.53989 0.54388 0.54773 0.55162 0.55882 0.56577 0.57246 0.57420 0.57564 0.58050 0.58289 0.59171 0.59264 0.60304 0.60363 0.60696 0.60897 0.61060 0.61968 0.62294 0.62784 0.63188 0.63636 0.63771 0.64202 0.64286 0.64891 0.65158 0.65351 0.66073 0.66578 0.67173 0.67376 0.67594 0.68193 0.68714 0.68960 0.69677 0.70361 0.70470 0.70799 0.71175 0.71592 0.72048 0.72460 0.72919 0.73075 0.73536 0.73839 0.74717 0.74921 0.75415 0.75865 0.76233 0.76917 0.77678 0.78085 0.78337 0.79305 0.79965 0.80240 0.80794 0.81412 0.81987 0.82272 0.82483 0.83190 0.83564 0.84580 0.84742 0.85641 0.85730 0.86452 0.86820 0.87229 0.88021 0.88960 0.89506 0.90251 0.91216 0.91813 0.92589 0.92817 0.93238 0.93679 0.94003 0.94249 0.94811 0.95333 0.96200 0.96432 0.96666 0.97559 0.98192 0.98566 0.99406 0.99601 1.00053 1.00894 1.01762 1.02105 1.02509 1.03930 1.04305 1.05019 1.06080 1.06796 1.07299 1.07710 1.07934 1.08794 1.08885 1.10286 1.10840 1.11130 1.11562 1.11818 1.12076 1.12389 1.13030 1.13305 1.13792 1.13994 1.14372 1.14750 1.15458 1.15987 1.16185 1.16734 1.17137 1.17577 1.18430 1.18832 1.19218 1.19549 1.19824 1.20571 1.21390 1.21626 1.22113 1.22693 1.22865 1.23377 1.23888 1.24333 1.24938 1.25087 1.25538 1.26067 1.26464 1.26696 1.27388 1.28030 1.28265 1.29225 1.29499 1.30068 1.31002 1.31403 1.32132 1.32448 1.32928 1.33554 1.33889 1.34370 1.34852 1.35428 1.36051 1.36622 1.37244 1.38190 1.38411 1.38787 1.39064 1.39425 1.39803 1.39967 1.40297 1.41290 1.41817 1.42072 1.42737 1.42997 1.44410 1.44749 1.45382 1.46221 1.46914 1.47201 1.47799 1.48216 1.48712 1.49455 1.49631 1.50111 1.51115 1.51296 1.52191 1.52978 1.53170 1.53299 1.53977 1.54495 1.55481 1.56175 1.56822 1.58216 1.58569 1.58977 1.59601 1.59985 1.60992 1.61680 1.63178 1.63942 1.65087 1.65894 1.66346 1.67199 1.67735 1.68978 1.70035 1.70510 1.71182 1.71855 1.72784 1.73557 1.74284 1.74697 1.75782 1.77320 1.78762 1.79187 1.79842 1.80554 1.81836 1.82174 1.83823 1.84433 1.85361 1.86648 1.87829 1.88423 1.89251 1.90558 1.91761 1.92290 1.93425 1.93843 1.94178 1.94523 1.95545 1.97260 1.97700 1.98417 2.00176 2.01624 2.02342 2.03081 2.03496 2.03858 2.04538 2.06273 2.06999 2.07492 2.07666 2.07891 2.09625 2.09866 2.10652 2.11226 2.11935 2.12622 2.12706 2.14006 2.14758 2.17306 2.17378 2.17902 2.19023 2.19421 2.20200 2.23469 2.23745 2.24118 2.25227 2.26712 2.27861 2.28921 2.29650 2.30880 2.31799 2.32343 2.33897 2.35376 2.36348 2.38448 2.39205 2.40993 2.41097 2.43852 2.44540 2.45480 2.46371 2.48693 2.51905 2.52137 2.53932 2.56168 2.58706 2.59146 2.62053 2.64111 2.65488 2.66494 2.67202 2.68832 2.69556 2.71263 2.73037 2.74658 2.75095 2.76253 2.77177 2.78439 2.79755 2.80358 2.81013 2.83060 2.84027 2.85234 2.86230 2.86457 2.87188 2.88090 2.88935 2.89854 2.91723 2.92235 2.92470 2.94037 2.94771 2.95153 2.95244 2.95800 2.96429 2.96760 2.97301 2.97950 2.98490 2.99121 3.01297 3.01703 3.03906 3.05012 3.06312 3.07500 3.07531 3.09144 3.10793 3.11877 3.12218 3.12457 3.13387 3.13652 3.14319 3.14701 3.15298 3.16213 3.17004 3.17760 3.19072 3.20299 3.21242 3.21969 3.22513 3.22741 3.23623 3.24250 3.25424 3.26165 3.26626 3.27078 3.27323 3.28230 3.29076 3.30239 3.31041 3.32570 3.32687 3.34054 3.34868 3.35234 3.36512 3.36694 3.37400 3.38263 3.38650 3.40397 3.41303 3.42413 3.43594 3.45466 3.45667 3.46113 3.47630 3.50224 3.50734 3.52770 3.53018 3.53574 3.54800 3.55953 3.57793 3.58075 3.58988 3.59505 3.60248 3.61119 3.61591 3.61876 3.62888 3.65209 3.65495 3.66493 3.67587 3.67963 3.68731 3.69356 3.70413 3.72187 3.73166 3.73619 3.73953 3.75695 3.76065 3.76782 3.79215 3.81877 3.82298 3.83628 3.85330 3.86474 3.87754 3.88787 3.89288 3.91214 3.92165 3.93250 3.93643 3.94700 3.96369 3.97100 3.98514 3.99293 4.03225 4.04055 4.07771 4.08734 4.09728 4.10128 4.13921 4.15313 4.15830 4.17862 4.19382 4.20572 4.21768 4.22323 4.23935 4.26314 4.26701 4.27004 4.27548 4.28295 4.29307 4.29625 4.30653 4.32010 4.32099 4.32450 4.33215 4.33863 4.34845 4.35661 4.36003 4.36481 4.37379 4.38198 4.39611 4.40015 4.40428 4.41845 4.41960 4.42432 4.43634 4.45130 4.45846 4.47544 4.47630 4.47975 4.49060 4.49346 4.50486 4.51777 4.52344 4.54355 4.55001 4.55856 4.56649 4.57556 4.58598 4.60088 4.60580 4.61138 4.61711 4.62791 4.63963 4.65536 4.66485 4.67152 4.69436 4.70114 4.72228 4.73377 4.74681 4.74812 4.76887 4.77575 4.79394 4.79628 4.81398 4.82452 4.85479 4.86746 4.88753 4.90088 4.96583 4.98994 5.00262 5.03348 5.06530 5.08108 5.09630 5.11042 5.12184 5.15638 5.16632 5.18755 5.20881 5.23268 5.26397 5.28055 5.28586 5.29864 5.32215 5.33670 5.38897 5.41400 5.41672 5.44326 5.46042 5.48856 5.51449 5.52302 5.55076 5.57415 5.59311 5.61460 5.61847 5.66934 5.68327 5.70741 5.73130 5.74030 5.74685 5.74968 5.76265 5.76451 5.78439 5.78583 5.79753 5.80662 5.81324 5.82657 5.83844 5.84281 5.86258 5.86920 5.89287 5.95439 5.97018 6.03317 6.11981 6.15438 6.24519 6.27012 6.32238 6.39073 6.53080 6.62387 6.72389 7.13477 7.15526 7.16165 7.16684 7.18040 7.19234 7.20899 7.21018 7.21582 7.22244 7.26130 7.29036 7.29771 7.31491 7.34110 7.34513 7.36140 7.37616 7.39113 7.40020 7.43446 7.46556 7.47575 7.49590 7.50001 7.53375 7.53717 7.54998 7.59564 7.64534 7.64829 7.67434 7.69123 7.72994 7.76630 7.76998 7.78896 7.86992 7.87334 7.88822 7.89772 7.91477 7.94640 7.95459 7.96817 7.99723 8.02595 8.08607 8.10690 8.12893 8.14500 8.15226 8.23563 8.24151 8.28100 8.30023 8.34405 8.34520 8.39123 8.42813 8.44958 8.46811 8.55267 8.57715 8.61215 8.69196 9.38118 10.35353 10.56318 10.68154 10.94440 11.14941 14.24698 14.35673 14.38297 14.40610 14.42594 14.43377 14.44164 14.44931 14.47395 14.54396 14.54689 14.57998 14.61382 14.74438 14.82143 14.91706 15.05327 15.18993 17.49746 17.96244 18.00572 23.98620 24.17434 24.22987 24.26538 24.41992 24.44378 24.50346 24.52621 24.92658 24.97463 25.33889 25.41006 25.78485 35.93239 50.14551 50.19970 50.26483 164.60084 189.67665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.498933 0.880140 -0.737478 -0.469289 -0.579115 -0.686434 0.041807 -0.412376 -0.457648 1.119282 0.435134 -0.579722 0.075352 -0.231299 0.560874 -0.631957 -0.716808 -0.499100 -0.432574 0.150546 0.202901 0.156729 0.163586 0.148856 0.167972 0.236262 0.157709 0.154572 0.192109 0.160357 0.172654 0.159847 0.190892 0.143880 0.190872 0.160486 0.159143 0.164036 0.178599 0.203311 0.204824 -0.00000 -0.7411 3.9343 1.8826 4.4240 -111.6432 -130.6308 -126.8437 8.6517 16.9224 3.5927 11.3960 -7.5916 -3.8044 8.6517 16.9224 3.5927 95.8444 11.9317 18.6929 16.4022 -11.3445 -28.5481 -30.4824 8.0195 -9.5551 -13.9575 -7014.9908 -1682.3660 -993.1747 -4.3780 389.2229 -7.6665 -3.8143 72.4382 8.8893 -1625.8323 -1411.5727 -438.3411 33.0718 12.8861 23.7669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-20T00:00:00.000 0 Single Point Fenamiphos CONF304 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.1287001 RMSD=3.575e-09 Dipole=0.1697555,-1.5586736,-0.7557813 Quadrupole=10.4891575,-8.027592,-2.4615654,-1.2129379,-13.0165564,-1.2075338 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.534140367 -1.4049143949 0.1862964435 0 1.9540607141 1.0509882124 0.1983372561 0 0.5751502674 1.6087998579 -0.4802004506 0 2.9239654835 1.9327762113 -0.723153419 0 2.049830322 1.2635307127 1.6711369421 0 2.1812982115 -0.5208235856 -0.2215240976 0 2.0685933579 -1.6830364796 0.6891451186 0 3.1839458762 -2.6754032272 0.3629244466 0 0.6841708573 -2.3291532631 0.6118454136 0 -0.6281283213 0.9191788955 -0.2820833118 0 -2.3203655764 -0.5552308763 -1.1917110887 0 -1.1256421476 0.1510390737 -1.3273278269 0 4.3670673636 1.9400957365 -0.4684661692 0 -1.3110918538 1.0188778406 0.919773069 0 -3.0151593284 -0.4719423039 0.0375434328 0 -2.5060720157 0.3181001792 1.0741299851 0 -2.8305668644 -1.3942368386 -2.3334682784 0 4.7591516136 3.1816011043 0.3028748005 0 -5.0900774938 -1.0519008564 1.8855852689 0 2.2243779598 -1.2940424292 1.6971940502 0 2.104395952 -0.7392734831 -1.2093125407 0 3.1432668284 -3.532277393 1.0411649618 0 3.0795238668 -3.0508101073 -0.6612588881 0 4.16556832 -2.2039760146 0.4582604061 0 0.4797843763 -2.6840598104 -0.4036833875 0 -0.0976225617 -1.619426334 0.8901323366 0 0.6280952975 -3.1868392327 1.2889880333 0 -0.56421584 0.096641554 -2.2530154737 0 4.6484650966 1.0263993336 0.0618608172 0 4.8254445077 1.9173572451 -1.4578315852 0 -0.9136038075 1.6234878418 1.7254160925 0 -3.0279489964 0.3992558786 2.0175732789 0 -3.8259701763 -1.0698019482 -2.655729739 0 -2.1608931008 -1.3294707245 -3.1927014392 0 -2.9127696554 -2.4485302101 -2.0470091568 0 5.8457302603 3.1988676013 0.4331929106 0 4.4623074094 4.0827295552 -0.2399751181 0 4.2911262268 3.1930044623 1.2898132651 0 -6.0172385944 -1.6152203841 2.0067554894 0 -5.3000342333 0.0095994549 2.0252553339 0 -4.3653917643 -1.3995384956 2.6234104803