Gaussian 16 GINC-CIBELES23 ALCAMI Optimization Fenamiphos CONF181 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:-4.8528,-.9571,-.0299;1.9457,.6759,.6246;.6525,1.2042,-.2026;2.9761,1.5298,-.2444;1.9116,.9413,2.0818;2.1847,-.9023,.2765;2.31,-1.4817,-1.0601;1.1273,-2.3857,-1.3741;3.6336,-2.221,-1.187;-.6082,.6738,-.1289;-2.3614,-.5782,.9649;-1.0661,-.0738,.9479;4.3619,1.5691,.1475;-1.4475,.9315,-1.1991;-3.2145,-.3087,-.116;-2.7446,.4452,-1.1868;-2.8281,-1.389,2.135;4.6675,2.8214,.9311;-5.6464,-.2822,-1.4972;2.3106,-.6564,-1.7758;2.1181,-1.5578,1.0433;1.0764,-3.2228,-.6739;.1837,-1.8417,-1.3193;1.2167,-2.7999,-2.3795;4.4775,-1.5559,-.9986;3.7513,-2.6358,-2.1892;3.6908,-3.0493,-.4767;-.433,-.2656,1.8052;4.631,.6772,.7202;4.9341,1.5397,-.7797;-1.0939,1.513,-2.0413;-3.3792,.6656,-2.0338;-3.1316,-2.3946,1.8342;-2.0406,-1.4937,2.8798;-3.6888,-.9296,2.6267;4.1283,2.8461,1.8781;5.7349,2.8569,1.1528;4.4157,3.7179,.3639;-5.6465,.8071,-1.4966;-6.6808,-.6219,-1.4615;-5.1999,-.6535,-2.4185; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491528/Gau-2105189.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491528/" 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 CONF181 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 1.7641 1.7996 1.6234 1.5956 1.4816 1.6337 1.3697 1.4407 1.4621 1.0109 1.5214 1.5215 1.0923 1.0926 1.0905 1.091 1.0909 1.091 1.0926 1.3886 1.3843 1.3902 1.4031 1.4981 1.0828 1.5085 1.0936 1.0899 1.3854 1.0827 1.3913 1.0811 1.0926 1.089 1.0926 1.09 1.0908 1.0904 1.0893 1.0894 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 103.4067 93.6028 115.1171 108.806 117.0428 107.8456 112.7016 125.4335 119.188 126.1614 117.0719 116.2371 110.9502 110.0801 107.4361 111.7343 108.3087 108.1777 111.0521 111.4579 110.6203 108.0384 107.6698 107.8511 111.2403 110.8064 111.0807 107.8784 108.0282 107.6576 123.6221 116.3824 119.9913 119.1701 119.7468 121.0815 120.803 121.0997 118.0879 111.0257 110.9083 105.8357 110.801 110.9763 107.118 119.6989 120.2236 120.0772 117.1577 123.3957 119.4464 120.8849 118.1064 121.0084 111.6931 111.1594 111.6735 107.4991 106.982 107.5975 111.7117 109.3215 111.4405 107.8647 108.6055 107.7535 112.0033 105.9642 112.402 108.1667 109.9663 108.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 175.1918 -4.6519 -59.7523 -177.486 64.6449 167.6921 -70.1233 57.4603 173.269 52.6278 -75.6554 53.1104 -118.1898 -47.2229 141.4769 -177.948 10.7518 22.0959 -158.6483 -98.2665 25.3833 141.2246 -112.8924 122.9038 5.3252 58.4717 -65.7322 176.6893 -61.5867 58.9309 178.9191 61.6707 -177.8117 -57.8235 -179.274 -58.7564 61.2318 -58.488 -178.4911 61.8891 177.7628 57.7597 -61.8602 58.63 -61.3732 179.007 179.6141 0.7512 0.384 -178.4789 -179.0211 0.7976 0.2633 -179.9179 -0.8194 178.077 179.6237 -1.4799 -179.2388 0.6114 0.312 -179.8378 -120.2144 -0.1495 120.0273 60.2373 -179.6977 -59.521 64.6241 -176.0673 -57.0655 -59.0871 60.2215 179.2233 -177.9592 -58.6505 60.3512 -0.4665 179.7233 179.7145 -0.0958 179.8658 -0.3295 0.0255 179.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1829.3760429968 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= 1.24D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 3.62D-07 NBFU= 565 Berny optimization. local minimum Step number 29 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00175 0.00248 0.00297 0.00420 0.00445 0.00486 0.00657 0.00777 0.01014 0.01332 0.01653 0.02057 0.02154 0.02238 0.02256 0.02270 0.02286 0.02324 0.02375 0.02532 0.03028 0.04127 0.04903 0.05142 0.05517 0.05644 0.05657 0.05694 0.05745 0.05751 0.05929 0.06293 0.07214 0.07256 0.09546 0.10421 0.10548 0.11508 0.13093 0.13827 0.14798 0.15258 0.15465 0.15811 0.15940 0.15961 0.15990 0.15999 0.16001 0.16003 0.16011 0.16016 0.16045 0.16049 0.16051 0.16095 0.16133 0.16170 0.16302 0.16628 0.17495 0.18467 0.20432 0.21176 0.21449 0.22287 0.22908 0.23948 0.24171 0.24764 0.25026 0.25194 0.25900 0.27550 0.28586 0.29828 0.30755 0.31365 0.32719 0.32760 0.34252 0.34505 0.34510 0.34517 0.34579 0.34630 0.34696 0.34711 0.34724 0.34737 0.34769 0.34800 0.34869 0.34899 0.34936 0.34958 0.35229 0.35371 0.35484 0.35651 0.35709 0.36247 0.37766 0.40009 0.43705 0.44083 0.45829 0.46636 0.47238 0.48095 0.48525 0.49499 0.51794 0.52256 0.54503 0.82774 -3.33337644e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.38167 3.44324 3.08251 3.03212 2.81942 3.09304 2.64169 2.76812 2.79347 1.91234 2.88779 2.88959 2.06652 2.07043 2.06378 2.06639 2.06547 2.06775 2.06932 2.62777 2.61800 2.63827 2.67146 2.84650 2.04814 2.86024 2.06587 2.06078 2.63196 2.04703 2.64473 2.04357 2.07037 2.06214 2.07012 2.06414 2.06840 2.06573 2.06174 2.06287 2.06183 1.80835 1.65640 2.00785 1.89384 2.02764 1.89734 1.95661 2.14278 2.09116 2.20068 2.03089 2.04252 1.91424 1.92833 1.86263 1.96157 1.89666 1.89740 1.92682 1.93710 1.92670 1.89376 1.88391 1.89423 1.93296 1.93023 1.92793 1.89182 1.89083 1.88880 2.12314 2.04992 2.10995 2.07031 2.08981 2.12306 2.10727 2.08922 2.08669 1.92639 1.91256 1.83020 1.94974 1.94918 1.89167 2.07937 2.09286 2.11092 2.04845 2.14412 2.09061 2.10868 2.06410 2.11036 1.94336 1.93556 1.94449 1.88447 1.86875 1.88431 1.93730 1.90834 1.93083 1.89406 1.90041 1.89197 1.94603 1.83637 1.94710 1.90080 1.92988 1.90040 3.13438 -0.00559 -1.08377 3.14151 1.08353 2.65118 -1.50406 0.70327 3.00772 0.89527 -1.33054 0.89749 -2.09452 -0.88341 2.40776 3.13417 0.14216 0.93227 -2.22921 -1.74511 0.40921 2.43643 -2.22678 1.88466 -0.17525 0.76435 -1.40741 2.81588 -1.08789 1.01267 3.11374 1.06442 -3.11820 -1.01713 -3.11805 -1.01749 1.08359 -1.02089 -3.11855 1.07402 3.11788 1.02023 -1.07039 1.01759 -1.08006 3.11251 3.13918 -0.00540 0.01815 -3.12643 -3.13016 0.01996 -0.00830 -3.14136 -0.01178 3.13280 3.13034 -0.00827 3.13926 -0.00390 -0.00286 3.13716 -2.09529 0.00355 2.10295 1.04684 -3.13750 -1.03810 1.11374 -3.08044 -0.99801 -1.01884 1.07017 -3.13059 -3.14072 -1.05172 1.03071 -0.00757 -3.13906 3.12541 -0.00608 -3.12961 0.00161 0.01364 -3.13833 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00006 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00011 -0.00012 0.00006 0.00004 0.00005 0.00014 0.00012 0.00011 0.00011 0.00008 0.00005 -0.00006 -0.00036 -0.00004 -0.00034 -0.00005 -0.00036 -0.00018 -0.00018 -0.00021 -0.00022 -0.00022 -0.00015 -0.00016 -0.00016 0.00016 0.00016 0.00016 0.00009 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00010 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00015 0.00014 0.00014 0.00014 0.00013 0.00014 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.38167 3.44325 3.08252 3.03211 2.81941 3.09303 2.64169 2.76815 2.79347 1.91234 2.88778 2.88958 2.06652 2.07043 2.06378 2.06639 2.06548 2.06775 2.06932 2.62775 2.61802 2.63829 2.67144 2.84649 2.04814 2.86023 2.06586 2.06078 2.63195 2.04703 2.64474 2.04357 2.07038 2.06214 2.07012 2.06414 2.06841 2.06573 2.06173 2.06287 2.06182 1.80836 1.65638 2.00789 1.89378 2.02762 1.89739 1.95661 2.14279 2.09113 2.20065 2.03095 2.04252 1.91423 1.92834 1.86263 1.96157 1.89667 1.89740 1.92683 1.93711 1.92672 1.89375 1.88389 1.89423 1.93297 1.93024 1.92794 1.89180 1.89083 1.88880 2.12318 2.04989 2.10995 2.07032 2.08980 2.12307 2.10726 2.08926 2.08666 1.92636 1.91256 1.83021 1.94975 1.94920 1.89167 2.07938 2.09285 2.11092 2.04845 2.14412 2.09061 2.10868 2.06410 2.11036 1.94336 1.93557 1.94450 1.88446 1.86874 1.88430 1.93730 1.90835 1.93084 1.89404 1.90041 1.89196 1.94602 1.83636 1.94710 1.90082 1.92989 1.90040 3.13427 -0.00571 -1.08371 3.14156 1.08359 2.65132 -1.50394 0.70338 3.00783 0.89535 -1.33049 0.89743 -2.09488 -0.88345 2.40742 3.13412 0.14180 0.93209 -2.22939 -1.74532 0.40898 2.43621 -2.22693 1.88450 -0.17540 0.76451 -1.40725 2.81603 -1.08781 1.01275 3.11383 1.06452 -3.11811 -1.01703 -3.11795 -1.01739 1.08369 -1.02093 -3.11858 1.07399 3.11785 1.02020 -1.07042 1.01755 -1.08010 3.11247 3.13917 -0.00541 0.01814 -3.12644 -3.13016 0.01997 -0.00829 -3.14135 -0.01177 3.13280 3.13033 -0.00828 3.13927 -0.00389 -0.00285 3.13718 -2.09514 0.00369 2.10310 1.04698 -3.13737 -1.03797 1.11371 -3.08048 -0.99806 -1.01886 1.07014 -3.13062 -3.14076 -1.05176 1.03067 -0.00757 -3.13906 3.12540 -0.00609 -3.12961 0.00161 0.01363 -3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000609 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.367420e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7895 1.8221 1.6312 1.6045 1.492 1.6368 1.3979 1.4648 1.4782 1.012 1.5282 1.5291 1.0936 1.0956 1.0921 1.0935 1.093 1.0942 1.095 1.3906 1.3854 1.3961 1.4137 1.5063 1.0838 1.5136 1.0932 1.0905 1.3928 1.0832 1.3995 1.0814 1.0956 1.0912 1.0955 1.0923 1.0946 1.0931 1.091 1.0916 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 41 103.6111 94.9045 115.0415 108.5092 116.1754 108.7097 112.1053 122.772 119.8144 126.0897 116.3612 117.0278 109.6779 110.4851 106.721 112.3894 108.6708 108.713 110.3987 110.9876 110.3918 108.5045 107.94 108.5315 110.7503 110.5938 110.4623 108.3933 108.3367 108.2205 121.647 117.4518 120.8913 118.6202 119.7373 121.6425 120.7377 119.7037 119.5584 110.3738 109.5815 104.8629 111.7121 111.6798 108.3845 119.1392 119.9123 120.9466 117.3673 122.8492 119.7834 120.8186 118.264 120.9148 111.3461 110.8996 111.4113 107.9722 107.0712 107.9629 110.9991 109.3398 110.6284 108.5214 108.8858 108.4019 111.4994 105.2163 111.5608 108.9078 110.5739 108.8848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 179.5867 -0.3204 -62.0954 179.9953 62.0818 151.9016 -86.1763 40.2945 172.3297 51.2952 -76.2344 51.4225 -120.0069 -50.6159 137.9548 179.5746 8.1452 53.4152 -127.7243 -99.9872 23.4458 139.597 -127.5848 107.9828 -10.0409 43.7939 -80.6384 161.3378 -62.3316 58.0217 178.4042 60.9869 -178.6598 -58.2773 -178.6509 -58.2977 62.0849 -58.4928 -178.6796 61.5371 178.6415 58.4547 -61.3286 58.3037 -61.8831 178.3336 179.8618 -0.3093 1.0401 -179.1311 -179.3452 1.1434 -0.4756 -179.987 -0.6747 179.4962 179.3552 -0.4739 179.8665 -0.2234 -0.164 179.7461 -120.0511 0.2037 120.4903 59.9797 -179.7655 -59.4788 63.8125 -176.4963 -57.182 -58.3751 61.3161 -179.3696 -179.9502 -60.259 59.0553 -0.4336 -179.8547 179.0726 -0.3485 -179.3135 0.0922 0.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0430051880 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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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:4.8354,-.0913,.1418;-2.1472,-.6119,.1424;-.9798,-.8678,-.9677;-3.2743,-.2223,-.931;-2.4503,-1.7792,1.0207;-1.7598,.7239,1.0053;-1.3981,2.045,.4494;-.0738,2.5119,1.0523;-2.5283,3.0494,.6777;.3792,-.6936,-.6906;2.3499,-1.1376,.646;.9903,-1.3228,.3884;-4.6608,-.0362,-.4964;1.1075,.1145,-1.5484;3.0967,-.3082,-.2217;2.4675,.3013,-1.3132;2.9857,-1.8186,1.8296;-5.4781,-1.2739,-.7981;5.4175,1.0094,-1.1885;-1.2634,1.9072,-.6271;-1.6402,.596,2.002;-.1706,2.6362,2.1366;.7216,1.7899,.8558;.2193,3.476,.6277;-3.4555,2.7006,.2158;-2.2721,4.0218,.2463;-2.7076,3.1868,1.7492;.4051,-1.9622,1.0391;-4.6808,.2122,.568;-5.0164,.8282,-1.0581;.6153,.5972,-2.384;3.0217,.9368,-1.9902;3.413,-1.0897,2.527;2.2532,-2.4165,2.3745;3.8,-2.4824,1.5193;-5.1133,-2.1322,-.2294;-6.5226,-1.0941,-.5245;-5.4368,-1.5123,-1.8641;5.302,.5466,-2.1697;6.4806,1.1599,-.9913;4.9125,1.9762,-1.1588; 0.6379749 0.1552680 0.1435651 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= 579 579 579 579 579 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= 1.44D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.65D-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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 -1.31103468e-01 2.11667079e+00 -9.94454191e-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 -0.007418732 -0.005901874 0.004814614 -0.001474165 -0.002785097 -0.006570660 0.008800750 0.006514790 -0.001134588 -0.003513988 0.001145996 -0.003289123 0.000099336 0.000928145 0.009830767 0.000451468 0.001387569 0.005673146 0.000709964 -0.001387515 -0.007183288 -0.004598639 -0.001829105 -0.001265383 0.004481826 -0.001226306 -0.000791130 -0.009217237 -0.003959052 -0.000389343 0.000216137 -0.001309407 0.002794306 0.002369796 -0.000591649 0.004217641 0.012452497 -0.000211623 0.001124679 0.000986265 0.002673451 -0.004073111 0.001846793 0.000447093 -0.000102379 -0.002452751 0.001939861 -0.005331973 0.000624138 -0.001891560 0.004099132 0.001270223 0.003331659 0.002312246 -0.004415896 0.002430541 -0.006319118 -0.000210166 0.001781438 0.000581109 -0.000566155 0.000151883 0.001712959 0.000517127 -0.001105342 0.001833278 -0.000976607 0.001396539 0.000725531 0.000742148 -0.000697132 -0.001856352 0.000875219 0.001541272 0.000673361 -0.000388046 -0.000700514 -0.001971362 -0.000689401 -0.001152926 0.001763492 0.001522405 0.000703083 -0.000759277 -0.002069675 -0.001171099 0.000433537 -0.000620759 0.000158639 -0.001803504 0.001554728 0.000404004 0.000132695 -0.000171917 0.000087245 -0.000219829 -0.000740004 -0.001753116 -0.000929320 0.001546763 0.000029642 0.001100812 -0.001684952 0.000976591 0.000544868 -0.001701830 -0.000688752 0.001015158 0.002712616 -0.000355564 0.000349724 -0.001266666 0.000905526 -0.001844532 0.000554382 0.001701140 0.000602062 -0.001557348 -0.001012144 0.000739720 0.001400354 -0.000906332 -0.001240566 0.012452497 0.002986806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1529.03167818638 -1529.03167857868 -0.000000392303 -1529.03167857598 0.000000002701 -1529.03167858524 -0.000000009263 -1529.03167858521 0.000000000028 -1529.03167858554 -0.000000000327 -1529.03167858547 0.000000000069 -1529.03167859 7 1.524451134814e+03 -7.269056429172e+03 2.380859626521e+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) PT95959.600S 2024-09-20T17:31:11.000 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 -0.634984 0.623182 -0.192781 -0.150622 -0.351217 -0.510534 0.053602 -0.622643 -0.573716 0.227299 -0.372268 0.205896 -0.127622 -0.494321 -0.010783 0.517216 -0.501637 -0.543676 -0.540149 0.185420 0.363395 0.154969 0.182193 0.156453 0.151585 0.156024 0.154658 0.178308 0.193634 0.186436 0.157226 0.168649 0.178573 0.159735 0.184632 0.160675 0.159526 0.163712 0.199989 0.203744 0.200225 -0.00000 -88.85368 -77.19089 -19.16475 -19.15305 -19.09183 -14.32065 -10.24103 -10.22980 -10.21361 -10.21007 -10.19393 -10.19276 -10.18186 -10.17778 -10.17774 -10.16387 -10.15796 -10.15550 -10.15504 -7.93962 -6.67153 -5.90359 -5.89949 -5.89371 -4.83421 -4.83361 -4.83181 -1.09548 -1.04602 -0.98171 -0.91207 -0.87456 -0.80367 -0.78158 -0.77223 -0.76151 -0.73929 -0.69463 -0.68693 -0.67221 -0.64177 -0.61023 -0.60372 -0.59896 -0.57387 -0.54300 -0.52248 -0.49830 -0.48413 -0.47810 -0.47033 -0.45040 -0.44891 -0.44551 -0.43756 -0.43164 -0.42381 -0.41990 -0.41778 -0.41196 -0.40644 -0.40053 -0.39225 -0.38602 -0.38453 -0.37986 -0.37499 -0.36447 -0.35981 -0.35230 -0.34862 -0.34423 -0.34086 -0.32783 -0.31975 -0.30811 -0.30410 -0.28435 -0.26598 -0.25700 -0.21292 -0.02057 -0.01444 0.00049 0.00597 0.01290 0.02020 0.02197 0.02490 0.03495 0.03754 0.04184 0.04428 0.04674 0.04981 0.05460 0.05703 0.06127 0.06346 0.06599 0.07034 0.07542 0.07807 0.08062 0.08272 0.08651 0.08875 0.09306 0.09617 0.09867 0.10217 0.10508 0.10741 0.11169 0.11361 0.11477 0.11933 0.12299 0.12579 0.12893 0.13148 0.13595 0.13859 0.14271 0.14592 0.14704 0.14914 0.15046 0.15509 0.16138 0.16589 0.16837 0.17201 0.17390 0.17575 0.17701 0.18575 0.18801 0.18869 0.19432 0.19513 0.19824 0.20292 0.20503 0.20634 0.20894 0.21041 0.21618 0.21845 0.22181 0.22672 0.22746 0.23162 0.23523 0.23598 0.23855 0.24136 0.24156 0.24971 0.25168 0.25520 0.25838 0.25924 0.26777 0.27036 0.27186 0.27675 0.28101 0.28466 0.28968 0.29160 0.29547 0.29650 0.29983 0.30457 0.30840 0.31325 0.31589 0.32217 0.32464 0.33161 0.33423 0.33889 0.34326 0.34546 0.35335 0.36082 0.36281 0.36818 0.36937 0.38085 0.38233 0.38744 0.39254 0.39612 0.40073 0.40733 0.41248 0.41819 0.42519 0.43433 0.43782 0.44777 0.45421 0.46005 0.46717 0.47749 0.49142 0.49855 0.50803 0.51033 0.51863 0.52450 0.53065 0.53733 0.54131 0.55364 0.56089 0.56268 0.56795 0.57352 0.57589 0.58385 0.58641 0.59401 0.60218 0.60790 0.61160 0.61586 0.62118 0.62762 0.64006 0.64572 0.64846 0.65208 0.66019 0.66448 0.66686 0.67231 0.68198 0.68603 0.69288 0.69679 0.69996 0.71409 0.71432 0.72119 0.72874 0.72971 0.73168 0.73900 0.74402 0.74984 0.75091 0.75641 0.76311 0.77322 0.78278 0.78698 0.79284 0.79346 0.80317 0.80864 0.81997 0.82991 0.84766 0.85119 0.85276 0.87177 0.88385 0.88860 0.90259 0.90685 0.92043 0.92842 0.93541 0.93865 0.94932 0.95631 0.97311 0.98480 0.99574 1.00193 1.00776 1.01214 1.02375 1.02669 1.03423 1.04532 1.05893 1.06048 1.06844 1.07673 1.08644 1.09184 1.10763 1.11062 1.11848 1.12348 1.13202 1.14217 1.15474 1.16829 1.17932 1.18910 1.19869 1.19986 1.21481 1.23018 1.24329 1.26766 1.27273 1.29521 1.31050 1.32727 1.35853 1.36264 1.36731 1.38390 1.39086 1.41149 1.44294 1.44791 1.44907 1.45926 1.47024 1.47160 1.47580 1.48279 1.48528 1.50491 1.50931 1.52156 1.52661 1.54544 1.54756 1.55806 1.56935 1.57288 1.57645 1.58041 1.59080 1.59614 1.60352 1.60723 1.61286 1.61341 1.62784 1.63299 1.63677 1.64583 1.65045 1.66313 1.66638 1.67500 1.68037 1.69131 1.69659 1.69970 1.70564 1.72586 1.74533 1.75295 1.76531 1.77206 1.77597 1.78094 1.79040 1.79608 1.80376 1.80943 1.81823 1.82255 1.83939 1.84444 1.86266 1.88006 1.89818 1.90420 1.90659 1.91684 1.92187 1.94341 1.95230 1.95994 1.97248 1.98000 1.99144 1.99390 2.01005 2.01907 2.03173 2.03971 2.06219 2.06564 2.07445 2.08128 2.10245 2.11627 2.11972 2.12992 2.13939 2.16670 2.17388 2.18181 2.19253 2.19707 2.21427 2.22726 2.24419 2.25723 2.28724 2.29717 2.30152 2.32229 2.32705 2.35190 2.36642 2.37585 2.40104 2.41058 2.42885 2.45598 2.46462 2.47079 2.47283 2.48252 2.49227 2.49741 2.50244 2.50991 2.53331 2.53379 2.54084 2.54766 2.55962 2.57031 2.57980 2.58475 2.58952 2.59291 2.59557 2.60414 2.62602 2.63481 2.64068 2.64711 2.65498 2.68765 2.69017 2.70101 2.71557 2.73067 2.73601 2.74364 2.75318 2.75534 2.77522 2.78367 2.79469 2.79694 2.81145 2.82451 2.83363 2.85359 2.85796 2.86633 2.86917 2.88849 2.89166 2.90725 2.90994 2.93100 2.94445 2.94712 2.96124 2.96637 2.97640 2.99837 3.00319 3.01509 3.05398 3.06544 3.08334 3.09558 3.12127 3.12704 3.16053 3.17927 3.19553 3.20400 3.23620 3.25239 3.28405 3.29311 3.33680 3.37075 3.39976 3.43536 3.45940 3.56975 3.58737 3.60106 3.64579 3.70025 3.74470 3.74780 3.78235 3.79463 3.80858 3.81526 3.81890 3.82040 3.82976 3.85143 3.85641 3.89400 3.99041 4.00217 4.08335 4.10807 4.17411 4.18876 4.23859 4.32365 4.33954 4.42370 4.81940 4.84711 5.06480 5.07676 5.11206 5.13592 5.15202 5.18670 5.30359 5.47463 5.65792 7.33537 7.99795 14.02133 14.05510 14.16672 17.33125 17.53062 17.54667 23.57457 23.81128 23.86390 23.91276 23.91872 23.92999 23.97749 23.98070 23.98916 23.99593 24.04663 24.09770 24.18091 35.56419 49.92781 49.96174 49.97034 163.44607 189.17594 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 -0.602787 0.603977 -0.232441 -0.183706 -0.315852 -0.493911 0.143977 -0.751600 -0.492571 -0.214003 -0.077285 0.113263 -0.130764 -0.230327 0.256145 0.118496 -0.474222 -0.560143 -0.519330 0.181252 0.357861 0.155656 0.181850 0.161116 0.159837 0.154924 0.158681 0.177554 0.199304 0.190491 0.163033 0.171835 0.180696 0.163810 0.184789 0.162481 0.161542 0.164206 0.205967 0.204131 0.202068 -0.00000 4.73099007e-01 2.73947647e+00 -2.16411375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2025 6.9631 -0.5501 7.0875 -112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367 12.3026 -9.1376 -3.1649 -6.2946 -5.1234 -1.6367 -73.6569 25.4763 3.2055 11.2760 62.2279 -55.9164 7.9787 12.6577 -5.5965 -30.3623 -7134.9793 -1666.3520 -852.9177 196.3965 -146.5003 -25.9435 -4.8042 -22.3173 -4.9011 -1663.6942 -1476.7649 -428.9530 -38.7998 31.0508 -13.5364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0316786 5.962E-9 5.27E-6 11.0132352,-6.9933534,-4.0198818,-1.9607809,0.4381369,-2.8899194 C01 [X(C13H22N1O3P1S1)] 0.0638441 -1.5571582 -2.3122652 0.000004036 0.000002215 -0.000000988 0.000014567 0.000001357 0.000006698 -0.000011484 0.000000469 -0.000011133 -0.000017613 0.000000318 -0.000001157 -0.000001501 0.000003538 -0.000011761 -0.000001546 0.000003573 0.000009423 -0.000001964 -0.000004759 0.000000552 0.000005907 0.000005422 0.000004478 -0.000006085 -0.000000086 0.000004775 0.000008275 0.000000974 0.000012548 -0.000012403 -0.000002780 -0.000006132 0.000013341 0.000009734 -0.000006846 0.000016517 0.000001319 0.000004845 -0.000011358 -0.000003720 -0.000006308 -0.000005134 -0.000005545 0.000010934 0.000008859 0.000004070 -0.000005174 0.000002667 0.000006058 -0.000002736 -0.000007082 -0.000003947 -0.000010037 -0.000001705 -0.000001087 0.000001658 -0.000000077 -0.000002171 -0.000000199 0.000001120 -0.000000919 -0.000001672 -0.000001025 -0.000002165 0.000004265 -0.000000877 -0.000002616 0.000001785 -0.000000753 -0.000005158 0.000003806 0.000001353 -0.000002105 -0.000000031 0.000001848 -0.000004087 0.000002144 0.000001091 -0.000001665 0.000003154 -0.000002858 0.000001180 -0.000000062 -0.000000268 0.000002179 -0.000002264 -0.000000864 -0.000001795 -0.000002369 0.000001348 -0.000002715 -0.000001972 -0.000000356 -0.000002931 -0.000000722 -0.000000142 0.000002782 0.000004776 -0.000000670 0.000005016 0.000002083 -0.000000119 0.000003178 0.000001527 0.000001178 0.000004137 -0.000003267 0.000000905 0.000003078 -0.000002790 0.000001642 0.000001801 -0.000004839 0.000000754 -0.000004128 -0.000000518 0.000000776 -0.000003700 0.000001322 -0.000000300 -0.000004317 0.000002203 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:-4.6651,-1.1549,-.1719;2.015,.7005,.8085;.691,1.4538,.2252;3.0547,1.5523,-.0678;2.1844,.7771,2.2889;2.0145,-.8443,.2677;1.8593,-1.2748,-1.1379;.7415,-2.312,-1.238;3.1877,-1.7952,-1.688;-.56,.8346,.1491;-2.3975,-.376,1.1615;-1.1458,.2346,1.2583;4.4934,1.4127,.1699;-1.2121,.8603,-1.073;-3.0645,-.3594,-.0848;-2.4667,.2659,-1.1849;-3.0047,-1.032,2.374;5.0013,2.5597,1.0167;-5.1752,-.9035,-1.903;1.5666,-.3886,-1.7079;1.9968,-1.568,.9749;.9955,-3.2046,-.6557;-.201,-1.909,-.8611;.5975,-2.6179,-2.2779;3.961,-1.0253,-1.6255;3.0804,-2.0926,-2.7356;3.523,-2.6674,-1.1172;-.6246,.2379,2.2086;4.6954,.4449,.6366;4.9427,1.4158,-.8238;-.7409,1.3318,-1.9269;-2.9619,.2922,-2.1459;-3.1866,-2.0985,2.2014;-2.3452,-.9385,3.2384;-3.9679,-.5793,2.6334;4.5452,2.5455,2.0091;6.0864,2.4728,1.1315;4.7805,3.518,.5395;-5.2782,.1566,-2.1396;-6.1533,-1.3811,-1.9857;-4.4866,-1.3863,-2.5981; Gaussian 16 GINC-CIBELES23 ALCAMI Optimization Fenamiphos CONF181 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:-4.6651,-1.1549,-.1719;2.015,.7005,.8085;.691,1.4538,.2252;3.0547,1.5523,-.0678;2.1844,.7771,2.2889;2.0145,-.8443,.2677;1.8593,-1.2748,-1.1379;.7415,-2.312,-1.238;3.1877,-1.7952,-1.688;-.56,.8346,.1491;-2.3975,-.376,1.1615;-1.1458,.2346,1.2583;4.4934,1.4127,.1699;-1.2121,.8603,-1.073;-3.0645,-.3594,-.0848;-2.4667,.2659,-1.1849;-3.0047,-1.032,2.374;5.0013,2.5597,1.0168;-5.1752,-.9035,-1.903;1.5666,-.3886,-1.7079;1.9968,-1.568,.9749;.9955,-3.2046,-.6557;-.201,-1.909,-.8611;.5975,-2.6179,-2.2779;3.961,-1.0253,-1.6255;3.0804,-2.0926,-2.7356;3.523,-2.6674,-1.1172;-.6246,.2379,2.2086;4.6954,.4449,.6366;4.9427,1.4158,-.8238;-.7409,1.3318,-1.9269;-2.9619,.2922,-2.1459;-3.1866,-2.0985,2.2014;-2.3452,-.9385,3.2384;-3.9679,-.5793,2.6334;4.5452,2.5455,2.0091;6.0864,2.4728,1.1315;4.7805,3.518,.5395;-5.2782,.1566,-2.1396;-6.1533,-1.3811,-1.9857;-4.4866,-1.3863,-2.5981; Optimization Fenamiphos CONF181 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 1.7895 1.8221 1.6312 1.6045 1.492 1.6368 1.3979 1.4648 1.4782 1.012 1.5282 1.5291 1.0936 1.0956 1.0921 1.0935 1.093 1.0942 1.095 1.3906 1.3854 1.3961 1.4137 1.5063 1.0838 1.5136 1.0932 1.0905 1.3928 1.0832 1.3995 1.0814 1.0956 1.0912 1.0955 1.0923 1.0946 1.0931 1.091 1.0916 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 41 103.6111 94.9045 115.0415 108.5092 116.1754 108.7097 112.1053 122.772 119.8144 126.0897 116.3612 117.0278 109.6779 110.4851 106.721 112.3894 108.6708 108.713 110.3987 110.9876 110.3918 108.5045 107.94 108.5315 110.7503 110.5938 110.4623 108.3933 108.3367 108.2205 121.647 117.4518 120.8913 118.6202 119.7373 121.6425 120.7377 119.7037 119.5584 110.3738 109.5815 104.8629 111.7121 111.6798 108.3845 119.1392 119.9123 120.9466 117.3673 122.8492 119.7834 120.8186 118.264 120.9148 111.3461 110.8996 111.4113 107.9722 107.0712 107.9629 110.9991 109.3398 110.6284 108.5214 108.8858 108.4019 111.4994 105.2163 111.5608 108.9078 110.5739 108.8848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 179.5867 -0.3204 -62.0954 179.9953 62.0818 151.9016 -86.1763 40.2945 172.3297 51.2952 -76.2344 51.4225 -120.0069 -50.6159 137.9548 179.5746 8.1452 53.4152 -127.7243 -99.9872 23.4458 139.597 -127.5848 107.9828 -10.0409 43.7939 -80.6384 161.3378 -62.3316 58.0217 178.4042 60.9869 -178.6598 -58.2773 -178.6509 -58.2977 62.0849 -58.4928 -178.6796 61.5371 178.6415 58.4547 -61.3286 58.3037 -61.8831 178.3336 179.8618 -0.3093 1.0401 -179.1311 -179.3452 1.1434 -0.4756 -179.987 -0.6747 179.4962 179.3552 -0.4739 179.8665 -0.2234 -0.164 179.7461 -120.0511 0.2037 120.4903 59.9797 -179.7655 -59.4788 63.8125 -176.4963 -57.182 -58.3751 61.3161 -179.3696 -179.9502 -60.259 59.0553 -0.4336 -179.8547 179.0726 -0.3485 -179.3135 0.0922 0.7815 -179.8128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00127 0.00207 0.00242 0.00248 0.00262 0.00281 0.00311 0.00355 0.00552 0.00891 0.01231 0.01299 0.01503 0.01692 0.01749 0.01991 0.02174 0.02458 0.02523 0.02640 0.02754 0.03983 0.04318 0.04382 0.04434 0.04460 0.04486 0.04585 0.04595 0.05035 0.05480 0.05605 0.05814 0.06185 0.07841 0.08005 0.08701 0.09587 0.09985 0.10662 0.10942 0.11811 0.12042 0.12095 0.12152 0.12322 0.12388 0.12420 0.12438 0.12489 0.12795 0.13005 0.13403 0.13508 0.13876 0.14038 0.14205 0.14506 0.14520 0.14871 0.15020 0.15138 0.16134 0.16507 0.17873 0.18076 0.18651 0.18844 0.19411 0.20298 0.21263 0.21818 0.22359 0.23667 0.24193 0.25367 0.28178 0.28549 0.28670 0.30705 0.31100 0.31462 0.31880 0.32199 0.32655 0.32931 0.33099 0.33262 0.33345 0.33465 0.33541 0.33553 0.33596 0.33685 0.33902 0.33917 0.34123 0.34246 0.34260 0.34565 0.34570 0.34900 0.35471 0.35882 0.36014 0.37261 0.38159 0.40202 0.41769 0.43954 0.45260 0.46073 0.46269 0.47727 0.50694 0.58018 Angle between quadratic step and forces= 77.01 degrees. 1 2 0.00021275 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.38167 3.44324 3.08251 3.03212 2.81942 3.09304 2.64169 2.76812 2.79347 1.91234 2.88779 2.88959 2.06652 2.07043 2.06378 2.06639 2.06547 2.06775 2.06932 2.62777 2.61800 2.63827 2.67146 2.84650 2.04814 2.86024 2.06587 2.06078 2.63196 2.04703 2.64473 2.04357 2.07037 2.06214 2.07012 2.06414 2.06840 2.06573 2.06174 2.06287 2.06183 1.80835 1.65640 2.00785 1.89384 2.02764 1.89734 1.95661 2.14278 2.09116 2.20068 2.03089 2.04252 1.91424 1.92833 1.86263 1.96157 1.89666 1.89740 1.92682 1.93710 1.92670 1.89376 1.88391 1.89423 1.93296 1.93023 1.92793 1.89182 1.89083 1.88880 2.12314 2.04992 2.10995 2.07031 2.08981 2.12306 2.10727 2.08922 2.08669 1.92639 1.91256 1.83020 1.94974 1.94918 1.89167 2.07937 2.09286 2.11092 2.04845 2.14412 2.09061 2.10868 2.06410 2.11036 1.94336 1.93556 1.94449 1.88447 1.86875 1.88431 1.93730 1.90834 1.93083 1.89406 1.90041 1.89197 1.94603 1.83637 1.94710 1.90080 1.92988 1.90040 3.13438 -0.00559 -1.08377 3.14151 1.08353 2.65118 -1.50406 0.70327 3.00772 0.89527 -1.33054 0.89749 -2.09452 -0.88341 2.40776 3.13417 0.14216 0.93227 -2.22921 -1.74511 0.40921 2.43643 -2.22678 1.88466 -0.17525 0.76435 -1.40741 2.81588 -1.08789 1.01267 3.11374 1.06442 -3.11820 -1.01713 -3.11805 -1.01749 1.08359 -1.02089 -3.11855 1.07402 3.11788 1.02023 -1.07039 1.01759 -1.08006 3.11251 3.13918 -0.00540 0.01815 -3.12643 -3.13016 0.01996 -0.00830 -3.14136 -0.01178 3.13280 3.13034 -0.00827 3.13926 -0.00390 -0.00286 3.13716 -2.09529 0.00355 2.10295 1.04684 -3.13750 -1.03810 1.11374 -3.08044 -0.99801 -1.01884 1.07017 -3.13059 -3.14072 -1.05172 1.03071 -0.00757 -3.13906 3.12541 -0.00608 -3.12961 0.00161 0.01364 -3.13833 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00010 -0.00002 0.00007 0.00002 0.00001 -0.00005 -0.00003 0.00009 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00008 -0.00002 -0.00004 -0.00002 0.00018 0.00016 0.00013 0.00015 0.00012 0.00006 -0.00009 -0.00060 -0.00007 -0.00057 -0.00010 -0.00060 -0.00026 -0.00025 -0.00020 -0.00019 -0.00021 -0.00024 -0.00026 -0.00026 0.00028 0.00025 0.00025 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 -0.00005 -0.00007 -0.00008 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00010 -0.00002 0.00007 0.00002 0.00001 -0.00005 -0.00003 0.00009 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00008 0.00008 -0.00002 -0.00004 -0.00002 0.00018 0.00016 0.00013 0.00015 0.00012 0.00006 -0.00009 -0.00060 -0.00007 -0.00057 -0.00010 -0.00060 -0.00026 -0.00025 -0.00020 -0.00019 -0.00021 -0.00024 -0.00026 -0.00026 0.00028 0.00025 0.00025 0.00010 0.00010 0.00010 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 -0.00005 -0.00007 -0.00008 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 3.38165 3.44324 3.08254 3.03210 2.81940 3.09303 2.64167 2.76819 2.79347 1.91234 2.88777 2.88957 2.06653 2.07043 2.06379 2.06639 2.06548 2.06775 2.06932 2.62775 2.61803 2.63831 2.67143 2.84649 2.04814 2.86021 2.06586 2.06078 2.63193 2.04703 2.64476 2.04357 2.07038 2.06214 2.07012 2.06414 2.06841 2.06573 2.06173 2.06287 2.06183 1.80837 1.65638 2.00790 1.89375 2.02762 1.89741 1.95662 2.14279 2.09111 2.20065 2.03098 2.04252 1.91422 1.92835 1.86263 1.96158 1.89666 1.89739 1.92684 1.93711 1.92672 1.89375 1.88389 1.89422 1.93296 1.93024 1.92795 1.89180 1.89083 1.88879 2.12319 2.04989 2.10993 2.07033 2.08978 2.12308 2.10727 2.08927 2.08664 1.92636 1.91255 1.83019 1.94976 1.94920 1.89166 2.07939 2.09284 2.11092 2.04846 2.14412 2.09060 2.10868 2.06410 2.11035 1.94337 1.93557 1.94451 1.88446 1.86873 1.88429 1.93731 1.90835 1.93085 1.89403 1.90041 1.89195 1.94604 1.83637 1.94709 1.90081 1.92988 1.90039 3.13446 -0.00551 -1.08379 3.14147 1.08351 2.65136 -1.50390 0.70340 3.00787 0.89539 -1.33048 0.89740 -2.09511 -0.88348 2.40719 3.13407 0.14156 0.93201 -2.22946 -1.74530 0.40901 2.43622 -2.22701 1.88440 -0.17551 0.76462 -1.40715 2.81613 -1.08779 1.01277 3.11384 1.06454 -3.11808 -1.01701 -3.11793 -1.01737 1.08371 -1.02093 -3.11858 1.07399 3.11784 1.02020 -1.07042 1.01755 -1.08009 3.11248 3.13918 -0.00540 0.01815 -3.12644 -3.13017 0.01995 -0.00830 -3.14136 -0.01176 3.13282 3.13035 -0.00826 3.13925 -0.00391 -0.00287 3.13715 -2.09511 0.00373 2.10312 1.04701 -3.13733 -1.03794 1.11368 -3.08051 -0.99809 -1.01888 1.07011 -3.13065 -3.14079 -1.05180 1.03062 -0.00756 -3.13906 3.12540 -0.00610 -3.12960 0.00163 0.01365 -3.13831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000842 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.609942e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7895 1.8221 1.6312 1.6045 1.492 1.6368 1.3979 1.4648 1.4782 1.012 1.5282 1.5291 1.0936 1.0956 1.0921 1.0935 1.093 1.0942 1.095 1.3906 1.3854 1.3961 1.4137 1.5063 1.0838 1.5136 1.0932 1.0905 1.3928 1.0832 1.3995 1.0814 1.0956 1.0912 1.0955 1.0923 1.0946 1.0931 1.091 1.0916 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 41 103.6111 94.9045 115.0415 108.5092 116.1754 108.7097 112.1053 122.772 119.8144 126.0897 116.3612 117.0278 109.6779 110.4851 106.721 112.3894 108.6708 108.713 110.3987 110.9876 110.3918 108.5045 107.94 108.5315 110.7503 110.5938 110.4623 108.3933 108.3367 108.2205 121.647 117.4518 120.8913 118.6202 119.7373 121.6425 120.7377 119.7037 119.5584 110.3738 109.5815 104.8629 111.7121 111.6798 108.3845 119.1392 119.9123 120.9466 117.3673 122.8492 119.7834 120.8186 118.264 120.9148 111.3461 110.8996 111.4113 107.9722 107.0712 107.9629 110.9991 109.3398 110.6284 108.5214 108.8858 108.4019 111.4994 105.2163 111.5608 108.9078 110.5739 108.8848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 179.5867 -0.3204 -62.0954 179.9953 62.0818 151.9016 -86.1763 40.2945 172.3297 51.2952 -76.2344 51.4225 -120.0069 -50.6159 137.9548 179.5746 8.1452 53.4152 -127.7243 -99.9872 23.4458 139.597 -127.5848 107.9828 -10.0409 43.7939 -80.6384 161.3378 -62.3316 58.0217 178.4042 60.9869 -178.6598 -58.2773 -178.6509 -58.2977 62.0849 -58.4928 -178.6796 61.5371 178.6415 58.4547 -61.3286 58.3037 -61.8831 178.3336 179.8618 -0.3093 1.0401 -179.1311 -179.3452 1.1434 -0.4756 -179.987 -0.6747 179.4962 179.3552 -0.4739 179.8665 -0.2234 -0.164 179.7461 -120.0511 0.2037 120.4903 59.9797 -179.7655 -59.4788 63.8125 -176.4963 -57.182 -58.3751 61.3161 -179.3696 -179.9502 -60.259 59.0553 -0.4336 -179.8547 179.0726 -0.3485 -179.3135 0.0922 0.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1834.7576511367 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 -0.0446691022 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.001996 0.000000 5.970831 1.631194 0.000000 8.181425 1.604528 2.383870 0.000000 7.530170 1.491972 2.635720 2.629163 0.000000 6.701289 1.636767 2.652347 2.634078 2.596707 0.000000 6.596584 2.777526 3.266186 3.250619 4.007330 1.478240 0.000000 5.630829 3.858127 4.040334 4.653269 4.905394 2.458003 1.528152 0.000000 8.023383 3.719762 4.522153 3.721365 4.841405 2.470921 1.529103 2.540374 0.000000 4.573078 2.661505 1.397924 3.691678 3.480467 3.075893 3.458136 3.676768 4.933157 0.000000 2.743474 4.555688 3.710006 5.912456 4.857415 4.525997 4.920948 4.399885 6.428757 2.422246 0.000000 4.045000 3.226476 2.434687 4.597769 3.527922 3.483257 4.129249 4.034653 5.619636 1.390557 1.396111 0.000000 9.517736 2.656572 3.803024 1.464825 3.197775 3.353851 3.983866 5.470993 3.930289 5.086395 7.188036 5.862852 0.000000 4.098346 3.738954 2.378887 4.437893 4.779635 3.887710 3.741120 3.729192 5.175704 1.385388 2.815499 2.414763 5.865333 0.000000 1.789504 5.265283 4.181816 6.410942 5.871689 5.114332 5.117711 4.430377 6.612284 2.784402 1.413676 2.416271 7.767056 2.428119 0.000000 2.806777 4.924247 3.656518 5.778286 5.827570 4.839847 4.592384 4.115918 6.039324 2.395460 2.433654 2.777618 7.182823 1.392774 1.399529 0.000000 3.042049 5.536199 4.945148 7.025476 5.495996 5.446471 6.004206 5.358962 7.444995 3.796159 1.506302 2.510839 8.188734 4.321572 2.549840 3.826206 0.000000 10.423587 3.523910 4.519801 2.445482 3.568086 4.590137 5.405394 6.852975 5.437877 5.887040 7.961328 6.576587 1.513576 6.772098 8.648258 8.116628 8.879081 0.000000 1.822086 7.850139 6.670705 8.782420 8.634791 7.510525 7.085705 6.118267 8.413045 5.341549 4.169543 5.246490 10.155950 4.416607 2.838481 3.036355 4.797986 11.139150 0.000000 6.463772 2.778370 2.810255 2.944689 4.208827 2.076357 1.093558 2.145010 2.146387 3.076805 4.893668 4.067399 3.916170 3.111869 4.907400 4.119373 6.162146 5.283288 6.764260 0.000000 6.772455 2.274649 3.376119 3.455805 2.694622 1.011969 2.137486 2.650684 2.925953 3.604350 4.556907 3.633892 3.970573 4.515194 5.310396 5.286801 5.221015 5.105567 7.756349 2.961961 0.000000 6.039714 4.293406 4.750731 5.216700 5.092921 2.731669 2.168589 1.095622 2.803125 4.402569 4.776645 4.480750 5.851130 4.644482 4.990556 4.930706 5.468212 7.216002 6.702910 3.059929 2.517928 0.000000 4.579503 3.808871 3.644659 4.817577 4.777746 2.704828 2.173346 1.092107 3.489955 2.945559 3.356446 3.159023 5.842346 2.955663 3.347208 3.157285 4.369853 7.110483 5.180685 2.480497 2.883947 1.775555 0.000000 5.854089 4.748355 4.780416 5.320944 5.907546 3.410791 2.166898 1.093486 2.780936 4.376008 5.081918 4.866275 6.116733 4.101708 4.829200 4.347455 6.093524 7.553495 6.033569 2.496755 3.693349 1.770352 1.774121 0.000000 8.748634 3.562258 4.501511 3.145090 4.661261 2.721340 2.171886 3.488667 1.093002 5.200721 6.972793 5.998579 3.074170 5.533628 7.223220 6.570851 8.032202 4.573419 9.141196 2.478947 3.303758 3.805734 4.322837 3.778172 0.000000 8.212440 4.636486 5.201144 4.516914 5.855163 3.422572 2.170823 2.785952 1.094205 5.490174 6.938437 6.263214 4.767049 5.468903 6.913098 6.223934 8.016288 6.278018 8.382251 2.500282 3.900927 3.147874 3.783504 2.578781 1.773889 0.000000 8.380128 4.162387 5.177529 4.373382 5.025721 2.741750 2.169789 2.806773 1.095036 5.526186 6.745087 5.988550 4.386942 5.904918 7.056130 6.669781 7.581152 5.836259 8.910012 3.061006 2.813381 2.624815 3.809080 3.147750 1.773932 1.773606 0.000000 4.892123 3.023540 2.672676 4.521855 2.861356 3.450128 4.433643 4.499692 5.818169 2.145214 2.148654 1.083829 5.632962 3.391388 3.401443 3.861352 2.702735 6.201776 6.238312 4.531292 3.413913 4.762399 3.769834 5.456918 6.109313 6.603284 6.058450 0.000000 9.530612 2.698039 4.149995 2.101000 3.024199 2.997570 3.761645 5.171867 3.563067 5.292349 7.159589 5.877974 1.093209 6.163896 7.834803 7.392258 8.030645 2.170317 10.280911 3.997578 3.383649 5.355219 5.635466 5.887928 2.796092 4.518707 3.759929 5.551276 0.000000 9.967080 3.427423 4.379332 2.038244 4.207721 3.856612 4.104275 5.631842 3.759968 5.618158 7.812230 6.542165 1.090518 6.184783 8.234841 7.506732 8.909413 2.167869 10.436250 3.928751 4.562507 6.079144 6.124724 6.104499 2.750513 4.408102 4.332902 6.448047 1.770969 0.000000 4.966182 3.933956 2.587741 4.232203 5.161141 4.140566 3.765340 3.993651 5.026853 2.142299 3.898648 3.393141 5.639207 1.083243 3.413592 2.159840 5.404598 6.568543 4.965920 2.886571 4.931920 5.020987 3.453981 4.185046 5.268242 5.194499 5.901764 4.279294 6.075473 5.790238 0.000000 2.981878 5.802139 4.507187 6.488906 6.810739 5.646397 5.168637 4.617423 6.510284 3.366020 3.421133 3.858808 7.886648 2.129718 2.164081 1.081408 4.710080 8.863215 2.527355 4.600249 6.147154 5.487186 3.757415 4.599446 7.066263 6.522548 7.202181 4.942443 8.148595 8.092727 2.462022 0.000000 2.951129 6.068847 5.617794 7.578342 6.092895 5.688884 6.106549 5.225361 7.473328 4.440025 2.161178 3.239959 8.685443 4.834741 2.875081 4.192349 1.095594 9.494390 4.714751 6.387377 5.352800 5.184272 4.281175 5.886689 8.178271 7.978011 7.507007 3.467360 8.428717 9.358752 5.898374 4.966366 0.000000 4.130281 5.253797 4.901145 6.804019 4.935783 5.276502 6.078098 5.608251 7.457690 3.984322 2.152320 2.595260 7.855606 4.807066 3.449120 4.585960 1.091235 8.434732 5.868922 6.330118 4.936866 5.608977 4.727117 6.473788 7.964517 8.152190 7.509795 2.324860 7.632439 8.669345 5.865845 5.557483 1.768872 0.000000 2.947419 6.384642 5.624817 7.820357 6.309448 6.438663 6.975857 6.337823 8.447234 4.448020 2.161884 3.243084 9.034972 4.837820 2.872796 4.188970 1.095460 9.639203 4.705478 7.036593 6.269397 6.507412 5.307459 7.008538 9.011346 8.988582 8.633725 3.467878 8.949290 9.763769 5.904402 4.961178 1.762104 1.768659 0.000000 10.162656 3.353678 4.385116 2.742569 2.962928 4.574666 5.631384 6.971862 5.861198 5.696494 7.579924 6.187985 2.160770 6.744297 8.410147 8.035205 8.362510 1.092293 11.031169 5.594351 4.948192 7.263953 7.113804 7.786069 5.128603 6.794814 6.163857 5.664907 2.513710 3.075684 6.701340 8.871181 9.021267 7.818361 9.089942 0.000000 11.421620 4.452098 5.565064 3.387706 4.409134 5.322525 6.087936 7.554891 5.879478 6.915431 8.949495 7.571639 2.141554 7.792772 9.656061 9.131847 9.822117 1.094553 12.142116 6.056222 5.751278 7.832217 7.918384 8.225955 4.935110 6.695735 6.168412 7.154834 2.508359 2.499731 7.567512 9.867488 10.393666 9.336348 10.614123 1.775026 0.000000 10.562261 3.957078 4.591696 2.685363 4.160858 5.172472 5.858177 7.311765 5.977433 5.989481 8.189899 6.813087 2.156774 6.750869 8.773137 8.128392 9.201961 1.093138 11.163845 5.535452 5.814296 7.806934 7.498570 7.942549 5.099109 6.715310 6.525787 6.539076 3.075799 2.510879 6.430247 8.806899 9.888403 8.827218 9.884670 1.777927 1.774377 0.000000 2.442838 7.885323 6.550276 8.699322 8.699780 7.744737 7.348182 6.568344 8.699695 5.287631 4.413524 5.350588 10.119064 4.262193 3.064094 2.971204 5.191728 11.018450 1.091024 6.880039 8.099325 7.270441 5.628423 6.499291 9.328630 8.676415 9.299573 6.369423 10.356804 10.381874 4.691867 2.320316 5.320177 6.222873 5.003947 10.927853 12.050669 10.938642 0.000000 2.357062 8.880476 7.731061 9.852494 9.614940 8.490010 8.058049 6.997444 9.354941 6.383719 5.002126 6.181410 11.216256 5.502085 3.768039 4.116485 5.389174 12.205369 1.091625 7.788437 8.673192 7.496719 6.080634 6.869441 10.126969 9.291426 9.800065 7.126056 11.309569 11.501910 6.054565 3.607061 5.181543 6.479899 5.172514 12.076228 13.205300 12.244432 1.775908 0.000000 2.443683 7.630921 6.545569 8.479945 8.547779 7.125403 6.512657 5.480829 7.738862 5.281809 4.418103 5.353548 9.804904 4.253912 3.064900 2.967695 5.200337 10.893066 1.091071 6.199131 7.404941 6.093674 4.653694 5.240942 8.511023 7.601128 8.245513 6.376348 9.905860 9.995551 4.676443 2.312273 5.023186 6.233046 5.318707 10.874693 11.857086 10.944214 1.793713 1.775692 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:4.8354,-.0913,.1418;-2.1472,-.6119,.1424;-.9798,-.8678,-.9677;-3.2743,-.2223,-.931;-2.4503,-1.7792,1.0207;-1.7598,.7239,1.0053;-1.3981,2.045,.4494;-.0738,2.5119,1.0523;-2.5283,3.0494,.6777;.3792,-.6936,-.6906;2.3499,-1.1376,.646;.9903,-1.3228,.3884;-4.6608,-.0362,-.4964;1.1075,.1145,-1.5484;3.0967,-.3082,-.2217;2.4675,.3013,-1.3132;2.9857,-1.8186,1.8296;-5.4781,-1.2739,-.7981;5.4175,1.0094,-1.1885;-1.2634,1.9072,-.6271;-1.6402,.596,2.002;-.1706,2.6362,2.1366;.7216,1.7899,.8558;.2193,3.476,.6277;-3.4555,2.7006,.2158;-2.2721,4.0218,.2463;-2.7076,3.1868,1.7492;.4051,-1.9622,1.0391;-4.6808,.2122,.568;-5.0164,.8282,-1.0581;.6153,.5972,-2.384;3.0217,.9368,-1.9902;3.413,-1.0897,2.527;2.2532,-2.4165,2.3745;3.8,-2.4824,1.5193;-5.1133,-2.1322,-.2294;-6.5226,-1.0941,-.5245;-5.4368,-1.5123,-1.8641;5.302,.5466,-2.1697;6.4806,1.1599,-.9913;4.9125,1.9762,-1.1588; 0.6379749 0.1552680 0.1435651 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= 1.44D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.65D-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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03167858531 -1529.03167859 1 1.524451135970e+03 -7.269056427935e+03 2.380859624129e+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= 2.46D+02 8.72D+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= 3.35D+01 1.40D+00. 123 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 3.83D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 1.35D-03 3.18D-03. 123 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 2.77D-06 1.22D-04. 100 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 3.59D-09 4.79D-06. 31 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 4.85D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 5.98D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 749 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.113 19.645 255.368 8.787 -30.726 256.936 358.373 20.928 275.816 13.660 -39.128 295.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39578S 2024-09-20T18:54:31.000 -88.85368 -77.19089 -19.16475 -19.15305 -19.09183 -14.32065 -10.24103 -10.22980 -10.21361 -10.21007 -10.19393 -10.19276 -10.18186 -10.17778 -10.17774 -10.16387 -10.15796 -10.15550 -10.15504 -7.93962 -6.67153 -5.90359 -5.89949 -5.89371 -4.83421 -4.83361 -4.83181 -1.09548 -1.04602 -0.98171 -0.91207 -0.87456 -0.80367 -0.78158 -0.77223 -0.76151 -0.73929 -0.69463 -0.68693 -0.67221 -0.64177 -0.61023 -0.60372 -0.59896 -0.57387 -0.54300 -0.52248 -0.49830 -0.48413 -0.47810 -0.47033 -0.45040 -0.44891 -0.44551 -0.43756 -0.43164 -0.42381 -0.41990 -0.41778 -0.41196 -0.40644 -0.40053 -0.39225 -0.38602 -0.38453 -0.37986 -0.37499 -0.36447 -0.35981 -0.35230 -0.34862 -0.34423 -0.34086 -0.32783 -0.31975 -0.30811 -0.30410 -0.28435 -0.26598 -0.25700 -0.21292 -0.02057 -0.01444 0.00049 0.00597 0.01290 0.02020 0.02197 0.02490 0.03495 0.03754 0.04184 0.04428 0.04674 0.04981 0.05460 0.05703 0.06127 0.06346 0.06599 0.07034 0.07542 0.07807 0.08062 0.08272 0.08651 0.08875 0.09306 0.09617 0.09867 0.10217 0.10508 0.10741 0.11169 0.11361 0.11477 0.11933 0.12299 0.12579 0.12893 0.13148 0.13595 0.13859 0.14271 0.14592 0.14704 0.14914 0.15046 0.15509 0.16138 0.16589 0.16837 0.17201 0.17390 0.17575 0.17701 0.18575 0.18801 0.18869 0.19432 0.19513 0.19824 0.20292 0.20503 0.20634 0.20894 0.21041 0.21618 0.21845 0.22181 0.22672 0.22746 0.23162 0.23523 0.23598 0.23855 0.24136 0.24156 0.24971 0.25168 0.25520 0.25838 0.25924 0.26777 0.27036 0.27186 0.27675 0.28101 0.28466 0.28968 0.29160 0.29547 0.29650 0.29983 0.30457 0.30840 0.31325 0.31589 0.32217 0.32464 0.33161 0.33423 0.33889 0.34326 0.34546 0.35335 0.36082 0.36281 0.36818 0.36937 0.38085 0.38233 0.38744 0.39254 0.39612 0.40073 0.40733 0.41248 0.41819 0.42519 0.43433 0.43782 0.44777 0.45421 0.46005 0.46717 0.47749 0.49142 0.49855 0.50803 0.51033 0.51863 0.52450 0.53065 0.53733 0.54131 0.55364 0.56089 0.56268 0.56795 0.57352 0.57589 0.58385 0.58641 0.59401 0.60218 0.60790 0.61160 0.61586 0.62118 0.62762 0.64006 0.64572 0.64846 0.65208 0.66019 0.66448 0.66686 0.67231 0.68198 0.68603 0.69288 0.69679 0.69996 0.71409 0.71432 0.72119 0.72874 0.72971 0.73168 0.73900 0.74402 0.74984 0.75091 0.75641 0.76311 0.77322 0.78278 0.78698 0.79284 0.79346 0.80317 0.80864 0.81997 0.82991 0.84766 0.85119 0.85276 0.87177 0.88385 0.88860 0.90259 0.90685 0.92043 0.92842 0.93541 0.93865 0.94932 0.95631 0.97311 0.98480 0.99574 1.00193 1.00776 1.01214 1.02375 1.02669 1.03423 1.04532 1.05893 1.06048 1.06844 1.07673 1.08644 1.09184 1.10763 1.11062 1.11848 1.12348 1.13202 1.14217 1.15474 1.16829 1.17932 1.18910 1.19869 1.19986 1.21481 1.23018 1.24329 1.26766 1.27273 1.29521 1.31050 1.32727 1.35853 1.36264 1.36731 1.38390 1.39086 1.41149 1.44294 1.44791 1.44907 1.45926 1.47024 1.47160 1.47580 1.48279 1.48528 1.50491 1.50931 1.52156 1.52661 1.54544 1.54756 1.55806 1.56935 1.57288 1.57645 1.58041 1.59080 1.59614 1.60352 1.60723 1.61286 1.61341 1.62784 1.63299 1.63677 1.64583 1.65045 1.66313 1.66638 1.67500 1.68037 1.69131 1.69659 1.69970 1.70564 1.72586 1.74533 1.75295 1.76531 1.77206 1.77597 1.78094 1.79040 1.79608 1.80376 1.80943 1.81823 1.82255 1.83939 1.84444 1.86266 1.88006 1.89818 1.90420 1.90659 1.91684 1.92187 1.94341 1.95230 1.95994 1.97248 1.98000 1.99144 1.99390 2.01005 2.01907 2.03173 2.03971 2.06219 2.06564 2.07445 2.08128 2.10245 2.11627 2.11972 2.12993 2.13939 2.16670 2.17388 2.18181 2.19253 2.19707 2.21427 2.22726 2.24419 2.25723 2.28724 2.29717 2.30152 2.32229 2.32705 2.35190 2.36642 2.37585 2.40104 2.41058 2.42885 2.45598 2.46462 2.47079 2.47283 2.48252 2.49227 2.49741 2.50244 2.50991 2.53331 2.53379 2.54084 2.54766 2.55962 2.57031 2.57980 2.58475 2.58952 2.59291 2.59557 2.60414 2.62602 2.63481 2.64068 2.64711 2.65498 2.68765 2.69017 2.70101 2.71557 2.73067 2.73601 2.74364 2.75318 2.75534 2.77522 2.78367 2.79469 2.79694 2.81145 2.82451 2.83363 2.85359 2.85796 2.86633 2.86917 2.88849 2.89166 2.90725 2.90994 2.93100 2.94445 2.94712 2.96124 2.96637 2.97640 2.99837 3.00319 3.01509 3.05398 3.06544 3.08334 3.09558 3.12127 3.12704 3.16053 3.17927 3.19553 3.20400 3.23620 3.25239 3.28405 3.29311 3.33680 3.37075 3.39976 3.43536 3.45940 3.56975 3.58737 3.60106 3.64579 3.70025 3.74470 3.74780 3.78235 3.79463 3.80858 3.81526 3.81890 3.82040 3.82976 3.85143 3.85641 3.89400 3.99041 4.00217 4.08335 4.10807 4.17411 4.18876 4.23859 4.32365 4.33954 4.42370 4.81940 4.84711 5.06480 5.07676 5.11206 5.13592 5.15202 5.18670 5.30359 5.47463 5.65792 7.33537 7.99795 14.02133 14.05510 14.16672 17.33125 17.53062 17.54667 23.57457 23.81128 23.86390 23.91276 23.91872 23.92999 23.97749 23.98070 23.98916 23.99593 24.04663 24.09770 24.18091 35.56419 49.92781 49.96174 49.97034 163.44607 189.17594 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 -0.602787 0.603978 -0.232441 -0.183706 -0.315852 -0.493911 0.143977 -0.751600 -0.492570 -0.214003 -0.077284 0.113263 -0.130764 -0.230328 0.256145 0.118496 -0.474222 -0.560143 -0.519330 0.181252 0.357861 0.155656 0.181850 0.161116 0.159837 0.154924 0.158681 0.177554 0.199304 0.190491 0.163033 0.171835 0.180696 0.163810 0.184789 0.162481 0.161542 0.164206 0.205967 0.204131 0.202068 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 -0.602787 0.603978 -0.232441 -0.183706 -0.315852 -0.136050 0.325228 -0.252978 -0.019129 -0.214003 -0.077284 0.290818 0.259032 -0.067295 0.256145 0.290331 0.055073 -0.071915 0.092836 -0.00000 4.73099523e-01 2.73947590e+00 -2.16411223e-01 3.53112506e+02 1.96449710e+01 2.55368140e+02 8.78720018e+00 -3.07263215e+01 2.56935770e+02 -8.7291 -3.5767 0.0009 0.0022 0.0030 5.0653 15.4774 18.6584 36.4752 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 14.7071 18.3447 36.4310 41.9393 44.1607 56.8090 62.9883 80.5496 112.0647 130.8712 153.1637 159.7126 169.6387 186.6512 221.8896 227.3712 235.4382 247.5917 261.1784 267.8303 270.6710 292.8207 307.7533 326.8547 351.5574 388.3909 413.5291 423.3485 437.8377 449.3651 453.0816 482.9291 519.9302 520.8758 559.7779 580.1288 629.9268 703.4909 715.0882 719.7272 739.0240 819.7060 822.4362 830.6862 844.8707 897.5493 906.7358 935.5524 942.7069 954.8140 955.2103 974.5498 978.1153 997.9443 1020.0294 1033.3312 1051.7439 1056.6839 1068.6968 1110.5032 1144.6541 1152.8751 1154.2193 1175.9085 1185.4195 1192.3180 1205.6410 1248.2005 1307.7921 1312.3797 1319.4910 1330.1849 1355.1058 1363.4174 1393.3969 1401.3294 1413.2686 1416.0582 1416.5620 1426.8744 1440.6174 1458.1576 1468.9245 1471.6045 1473.8870 1474.2714 1476.3354 1482.6426 1483.0808 1489.0202 1493.2901 1503.9275 1511.5817 1609.5117 1629.2614 3015.9957 3017.6935 3021.8721 3030.1066 3037.7636 3049.9838 3054.4597 3062.6792 3081.8095 3091.0694 3096.4953 3097.3654 3098.9020 3106.7997 3107.8543 3121.4238 3126.0788 3128.2845 3185.3173 3191.0214 3210.0005 3593.9888 3.3187 4.4905 3.6532 2.9401 3.4808 3.6849 2.7895 4.3548 4.7743 3.7527 2.6654 2.7314 1.2890 2.9058 2.4855 1.7566 1.1176 1.0972 2.7098 1.4210 1.3926 3.0912 2.8666 3.1190 3.7717 4.0160 4.4927 3.7178 4.0191 3.1460 2.9481 3.5778 5.7527 5.8946 5.1276 4.3670 5.8366 5.9388 4.2567 5.1865 4.2027 1.4402 1.4227 2.0257 5.3662 1.5015 2.6464 3.5047 1.2648 1.3431 1.3648 2.8100 1.1875 1.3702 1.8153 2.8447 2.6684 1.5110 6.7428 1.9887 2.0483 1.5803 2.0295 2.2655 1.7017 1.8800 3.4779 3.8172 1.6150 5.1927 1.1005 1.3258 1.3324 1.1610 1.2124 1.2772 1.2387 1.2410 1.2896 2.8270 1.2529 1.0511 1.0384 1.1077 1.0421 1.0408 1.0519 1.0507 1.3075 1.0735 1.0555 1.8342 1.0823 7.0016 5.7180 1.0389 1.0364 1.0383 1.0355 1.0297 1.0846 1.0621 1.1005 1.1012 1.0999 1.1009 1.1020 1.1039 1.1024 1.0997 1.1069 1.1092 1.1044 1.0920 1.0901 1.0933 1.0764 0.0004 0.0009 0.0029 0.0030 0.0040 0.0070 0.0065 0.0166 0.0353 0.0379 0.0368 0.0411 0.0219 0.0596 0.0721 0.0535 0.0365 0.0396 0.1089 0.0601 0.0601 0.1562 0.1600 0.1963 0.2746 0.3569 0.4527 0.3926 0.4539 0.3743 0.3566 0.4916 0.9162 0.9423 0.9467 0.8659 1.3646 1.7317 1.2825 1.5829 1.3524 0.5702 0.5670 0.8236 2.2568 0.7127 1.2819 1.8074 0.6623 0.7215 0.7337 1.5724 0.6694 0.8040 1.1128 1.7896 1.7391 0.9940 4.5374 1.4450 1.5812 1.2375 1.5930 1.8457 1.4089 1.5747 2.9785 3.5040 1.6274 5.2694 1.1289 1.3822 1.4416 1.2716 1.3869 1.4777 1.4577 1.4661 1.5247 3.3911 1.5320 1.3168 1.3202 1.4133 1.3338 1.3328 1.3508 1.3608 1.6944 1.4023 1.3868 2.4442 1.4571 10.6865 8.9428 5.5679 5.5609 5.5863 5.6015 5.5983 5.9444 5.8382 6.0819 6.1621 6.1918 6.2190 6.2287 6.2460 6.2692 6.2580 6.3544 6.3863 6.3678 6.5281 6.5399 6.6371 8.1917 0.6517 1.7825 1.0344 0.6020 4.4779 2.7606 0.8457 1.3067 1.2109 22.6425 5.6462 14.6412 1.7980 27.4579 5.5888 5.3508 1.2693 1.1136 8.4206 4.0212 3.7512 29.1867 17.6831 23.4211 40.0503 12.3410 7.4363 23.3839 7.2315 13.9018 9.2053 6.5624 81.4932 69.7323 6.0900 50.9072 29.3534 22.7484 11.0635 21.5144 73.8265 78.0394 35.9226 67.1814 367.0383 13.1685 162.5047 549.4627 4.8396 1.6429 2.3911 165.3111 5.3857 37.7146 239.6216 64.9242 160.5030 6.7416 54.0722 20.1753 31.2800 32.9186 49.3501 202.5539 54.9690 216.2193 178.5868 136.1250 36.4010 4.0403 15.6584 33.7137 24.0187 3.1761 1.7580 14.9070 2.3840 4.8302 28.6700 21.6488 155.4588 16.1353 10.7231 65.3648 1.2970 16.9363 2.8790 3.8668 18.6846 11.2375 8.8294 199.8883 11.3345 21.6391 30.8441 23.1503 23.6423 31.3953 19.5645 27.3770 4.4683 33.6627 19.0807 2.5924 92.8653 36.8804 37.8734 6.8254 32.2961 23.6363 51.1534 8.4857 4.9326 3.4492 4.1693 2.5048 87.1906 -0.01 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.02 0.02 0.04 0.05 0.03 0.03 -0.03 0.03 0.01 -0.08 0.00 0.05 -0.04 0.01 0.01 -0.18 -0.00 -0.02 -0.00 0.01 -0.09 -0.05 0.01 -0.09 -0.05 0.00 0.01 0.04 -0.02 0.04 0.04 -0.01 -0.02 0.00 -0.02 0.04 0.05 0.03 -0.17 -0.10 -0.01 -0.00 0.11 -0.06 0.19 0.16 0.09 -0.03 -0.07 0.02 0.07 -0.03 -0.05 0.11 -0.05 0.02 0.05 0.03 0.02 0.03 -0.07 0.04 -0.02 -0.21 0.03 -0.00 -0.21 -0.04 0.06 -0.19 0.02 -0.13 -0.09 0.03 0.05 0.03 -0.01 -0.02 0.01 -0.03 0.09 0.08 -0.03 0.09 0.08 0.04 -0.22 -0.06 0.04 -0.21 -0.13 0.03 -0.15 -0.16 -0.00 0.02 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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 -1529.0316786 6.065E-9 5.271E-6 0.3374547 0.3604003 -1528.6712783 -1528.6703341 -1528.7493179 11.0132399,-6.9933565,-4.0198834,-1.9607832,0.4381344,-2.8899186 C01 [X(C13H22N1O3P1S1)] 0.0638435 -1.5571581 -2.3122647 -0.6206351 -0.1551233 -0.1674852 -0.2424472 -0.2181926 -0.1511327 -0.0008754 -0.0672999 0.0720657 4.0206016 0.4132434 0.2244404 -0.0511138 3.1447931 0.384736 0.1988775 0.1761776 2.959767 -3.0882536 -0.3408595 -0.3994315 -0.2007835 -0.9497071 -0.0452425 -0.6708565 -0.012259 -0.7361756 -2.3422179 -0.6407468 0.0523245 -0.490761 -1.0503442 0.0411892 0.338673 0.2314835 -0.8646806 -1.1493936 -0.0920777 -0.1139603 -0.0403593 -1.0119017 -0.1411041 -0.1569126 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0.000002198 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:-4.6651,-1.1549,-.1719;2.015,.7005,.8085;.691,1.4538,.2252;3.0547,1.5523,-.0678;2.1844,.7771,2.2889;2.0145,-.8443,.2677;1.8593,-1.2748,-1.1379;.7415,-2.312,-1.238;3.1877,-1.7952,-1.688;-.56,.8346,.1491;-2.3975,-.376,1.1615;-1.1458,.2346,1.2583;4.4934,1.4127,.1699;-1.2121,.8603,-1.073;-3.0645,-.3594,-.0848;-2.4667,.2659,-1.1849;-3.0047,-1.032,2.374;5.0013,2.5597,1.0167;-5.1752,-.9035,-1.903;1.5666,-.3886,-1.7079;1.9968,-1.568,.9749;.9955,-3.2046,-.6557;-.201,-1.909,-.8611;.5975,-2.6179,-2.2779;3.961,-1.0253,-1.6255;3.0804,-2.0926,-2.7356;3.523,-2.6674,-1.1172;-.6246,.2379,2.2086;4.6954,.4449,.6366;4.9427,1.4158,-.8238;-.7409,1.3318,-1.9269;-2.9619,.2922,-2.1459;-3.1866,-2.0985,2.2014;-2.3452,-.9385,3.2384;-3.9679,-.5793,2.6334;4.5452,2.5455,2.0091;6.0864,2.4728,1.1315;4.7805,3.518,.5395;-5.2782,.1566,-2.1396;-6.1533,-1.3811,-1.9857;-4.4866,-1.3863,-2.5981; 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:-4.6651,-1.1549,-.1719;2.015,.7005,.8085;.691,1.4538,.2252;3.0547,1.5523,-.0678;2.1844,.7771,2.2889;2.0145,-.8443,.2677;1.8593,-1.2748,-1.1379;.7415,-2.312,-1.238;3.1877,-1.7952,-1.688;-.56,.8346,.1491;-2.3975,-.376,1.1615;-1.1458,.2346,1.2583;4.4934,1.4127,.1699;-1.2121,.8603,-1.073;-3.0645,-.3594,-.0848;-2.4667,.2659,-1.1849;-3.0047,-1.032,2.374;5.0013,2.5597,1.0168;-5.1752,-.9035,-1.903;1.5666,-.3886,-1.7079;1.9968,-1.568,.9749;.9955,-3.2046,-.6557;-.201,-1.909,-.8611;.5975,-2.6179,-2.2779;3.961,-1.0253,-1.6255;3.0804,-2.0926,-2.7356;3.523,-2.6674,-1.1172;-.6246,.2379,2.2086;4.6954,.4449,.6366;4.9427,1.4158,-.8238;-.7409,1.3318,-1.9269;-2.9619,.2922,-2.1459;-3.1866,-2.0985,2.2014;-2.3452,-.9385,3.2384;-3.9679,-.5793,2.6334;4.5452,2.5455,2.0091;6.0864,2.4728,1.1315;4.7805,3.518,.5395;-5.2782,.1566,-2.1396;-6.1533,-1.3811,-1.9857;-4.4866,-1.3863,-2.5981; 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 CONF181 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 1834.7576511367 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 -0.0446691022 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.001996 0.000000 5.970831 1.631194 0.000000 8.181425 1.604528 2.383870 0.000000 7.530170 1.491972 2.635720 2.629163 0.000000 6.701289 1.636767 2.652347 2.634078 2.596707 0.000000 6.596584 2.777526 3.266186 3.250619 4.007330 1.478240 0.000000 5.630829 3.858127 4.040334 4.653269 4.905394 2.458003 1.528152 0.000000 8.023383 3.719762 4.522153 3.721365 4.841405 2.470921 1.529103 2.540374 0.000000 4.573078 2.661505 1.397924 3.691678 3.480467 3.075893 3.458136 3.676768 4.933157 0.000000 2.743474 4.555688 3.710006 5.912456 4.857415 4.525997 4.920948 4.399885 6.428757 2.422246 0.000000 4.045000 3.226476 2.434687 4.597769 3.527922 3.483257 4.129249 4.034653 5.619636 1.390557 1.396111 0.000000 9.517736 2.656572 3.803024 1.464825 3.197775 3.353851 3.983866 5.470993 3.930289 5.086395 7.188036 5.862852 0.000000 4.098346 3.738954 2.378887 4.437893 4.779635 3.887710 3.741120 3.729192 5.175704 1.385388 2.815499 2.414763 5.865333 0.000000 1.789504 5.265283 4.181816 6.410942 5.871689 5.114332 5.117711 4.430377 6.612284 2.784402 1.413676 2.416271 7.767056 2.428119 0.000000 2.806777 4.924247 3.656518 5.778286 5.827570 4.839847 4.592384 4.115918 6.039324 2.395460 2.433654 2.777618 7.182823 1.392774 1.399529 0.000000 3.042049 5.536199 4.945148 7.025476 5.495996 5.446471 6.004206 5.358962 7.444995 3.796159 1.506302 2.510839 8.188734 4.321572 2.549840 3.826206 0.000000 10.423587 3.523910 4.519801 2.445482 3.568086 4.590137 5.405394 6.852975 5.437877 5.887040 7.961328 6.576587 1.513576 6.772098 8.648258 8.116628 8.879081 0.000000 1.822086 7.850139 6.670705 8.782420 8.634791 7.510525 7.085705 6.118267 8.413045 5.341549 4.169543 5.246490 10.155950 4.416607 2.838481 3.036355 4.797986 11.139150 0.000000 6.463772 2.778370 2.810255 2.944689 4.208827 2.076357 1.093558 2.145010 2.146387 3.076805 4.893668 4.067399 3.916170 3.111869 4.907400 4.119373 6.162146 5.283288 6.764260 0.000000 6.772455 2.274649 3.376119 3.455805 2.694622 1.011969 2.137486 2.650684 2.925953 3.604350 4.556907 3.633892 3.970573 4.515194 5.310396 5.286801 5.221015 5.105567 7.756349 2.961961 0.000000 6.039714 4.293406 4.750731 5.216700 5.092921 2.731669 2.168589 1.095622 2.803125 4.402569 4.776645 4.480750 5.851130 4.644482 4.990556 4.930706 5.468212 7.216002 6.702910 3.059929 2.517928 0.000000 4.579503 3.808871 3.644659 4.817577 4.777746 2.704828 2.173346 1.092107 3.489955 2.945559 3.356446 3.159023 5.842346 2.955663 3.347208 3.157285 4.369853 7.110483 5.180685 2.480497 2.883947 1.775555 0.000000 5.854089 4.748355 4.780416 5.320944 5.907546 3.410791 2.166898 1.093486 2.780936 4.376008 5.081918 4.866275 6.116733 4.101708 4.829200 4.347455 6.093524 7.553495 6.033569 2.496755 3.693349 1.770352 1.774121 0.000000 8.748634 3.562258 4.501511 3.145090 4.661261 2.721340 2.171886 3.488667 1.093002 5.200721 6.972793 5.998579 3.074170 5.533628 7.223220 6.570851 8.032202 4.573419 9.141196 2.478947 3.303758 3.805734 4.322837 3.778172 0.000000 8.212440 4.636486 5.201144 4.516914 5.855163 3.422572 2.170823 2.785952 1.094205 5.490174 6.938437 6.263214 4.767049 5.468903 6.913098 6.223934 8.016288 6.278018 8.382251 2.500282 3.900927 3.147874 3.783504 2.578781 1.773889 0.000000 8.380128 4.162387 5.177529 4.373382 5.025721 2.741750 2.169789 2.806773 1.095036 5.526186 6.745087 5.988550 4.386942 5.904918 7.056130 6.669781 7.581152 5.836259 8.910012 3.061006 2.813381 2.624815 3.809080 3.147750 1.773932 1.773606 0.000000 4.892123 3.023540 2.672676 4.521855 2.861356 3.450128 4.433643 4.499692 5.818169 2.145214 2.148654 1.083829 5.632962 3.391388 3.401443 3.861352 2.702735 6.201776 6.238312 4.531292 3.413913 4.762399 3.769834 5.456918 6.109313 6.603284 6.058450 0.000000 9.530612 2.698039 4.149995 2.101000 3.024199 2.997570 3.761645 5.171867 3.563067 5.292349 7.159589 5.877974 1.093209 6.163896 7.834803 7.392258 8.030645 2.170317 10.280911 3.997578 3.383649 5.355219 5.635466 5.887928 2.796092 4.518707 3.759929 5.551276 0.000000 9.967080 3.427423 4.379332 2.038244 4.207721 3.856612 4.104275 5.631842 3.759968 5.618158 7.812230 6.542165 1.090518 6.184783 8.234841 7.506732 8.909413 2.167869 10.436250 3.928751 4.562507 6.079144 6.124724 6.104499 2.750513 4.408102 4.332902 6.448047 1.770969 0.000000 4.966182 3.933956 2.587741 4.232203 5.161141 4.140566 3.765340 3.993651 5.026853 2.142299 3.898648 3.393141 5.639207 1.083243 3.413592 2.159840 5.404598 6.568543 4.965920 2.886571 4.931920 5.020987 3.453981 4.185046 5.268242 5.194499 5.901764 4.279294 6.075473 5.790238 0.000000 2.981878 5.802139 4.507187 6.488906 6.810739 5.646397 5.168637 4.617423 6.510284 3.366020 3.421133 3.858808 7.886648 2.129718 2.164081 1.081408 4.710080 8.863215 2.527355 4.600249 6.147154 5.487186 3.757415 4.599446 7.066263 6.522548 7.202181 4.942443 8.148595 8.092727 2.462022 0.000000 2.951129 6.068847 5.617794 7.578342 6.092895 5.688884 6.106549 5.225361 7.473328 4.440025 2.161178 3.239959 8.685443 4.834741 2.875081 4.192349 1.095594 9.494390 4.714751 6.387377 5.352800 5.184272 4.281175 5.886689 8.178271 7.978011 7.507007 3.467360 8.428717 9.358752 5.898374 4.966366 0.000000 4.130281 5.253797 4.901145 6.804019 4.935783 5.276502 6.078098 5.608251 7.457690 3.984322 2.152320 2.595260 7.855606 4.807066 3.449120 4.585960 1.091235 8.434732 5.868922 6.330118 4.936866 5.608977 4.727117 6.473788 7.964517 8.152190 7.509795 2.324860 7.632439 8.669345 5.865845 5.557483 1.768872 0.000000 2.947419 6.384642 5.624817 7.820357 6.309448 6.438663 6.975857 6.337823 8.447234 4.448020 2.161884 3.243084 9.034972 4.837820 2.872796 4.188970 1.095460 9.639203 4.705478 7.036593 6.269397 6.507412 5.307459 7.008538 9.011346 8.988582 8.633725 3.467878 8.949290 9.763769 5.904402 4.961178 1.762104 1.768659 0.000000 10.162656 3.353678 4.385116 2.742569 2.962928 4.574666 5.631384 6.971862 5.861198 5.696494 7.579924 6.187985 2.160770 6.744297 8.410147 8.035205 8.362510 1.092293 11.031169 5.594351 4.948192 7.263953 7.113804 7.786069 5.128603 6.794814 6.163857 5.664907 2.513710 3.075684 6.701340 8.871181 9.021267 7.818361 9.089942 0.000000 11.421620 4.452098 5.565064 3.387706 4.409134 5.322525 6.087936 7.554891 5.879478 6.915431 8.949495 7.571639 2.141554 7.792772 9.656061 9.131847 9.822117 1.094553 12.142116 6.056222 5.751278 7.832217 7.918384 8.225955 4.935110 6.695735 6.168412 7.154834 2.508359 2.499731 7.567512 9.867488 10.393666 9.336348 10.614123 1.775026 0.000000 10.562261 3.957078 4.591696 2.685363 4.160858 5.172472 5.858177 7.311765 5.977433 5.989481 8.189899 6.813087 2.156774 6.750869 8.773137 8.128392 9.201961 1.093138 11.163845 5.535452 5.814296 7.806934 7.498570 7.942549 5.099109 6.715310 6.525787 6.539076 3.075799 2.510879 6.430247 8.806899 9.888403 8.827218 9.884670 1.777927 1.774377 0.000000 2.442838 7.885323 6.550276 8.699322 8.699780 7.744737 7.348182 6.568344 8.699695 5.287631 4.413524 5.350588 10.119064 4.262193 3.064094 2.971204 5.191728 11.018450 1.091024 6.880039 8.099325 7.270441 5.628423 6.499291 9.328630 8.676415 9.299573 6.369423 10.356804 10.381874 4.691867 2.320316 5.320177 6.222873 5.003947 10.927853 12.050669 10.938642 0.000000 2.357062 8.880476 7.731061 9.852494 9.614940 8.490010 8.058049 6.997444 9.354941 6.383719 5.002126 6.181410 11.216256 5.502085 3.768039 4.116485 5.389174 12.205369 1.091625 7.788437 8.673192 7.496719 6.080634 6.869441 10.126969 9.291426 9.800065 7.126056 11.309569 11.501910 6.054565 3.607061 5.181543 6.479899 5.172514 12.076228 13.205300 12.244432 1.775908 0.000000 2.443683 7.630921 6.545569 8.479945 8.547779 7.125403 6.512657 5.480829 7.738862 5.281809 4.418103 5.353548 9.804904 4.253912 3.064900 2.967695 5.200337 10.893066 1.091071 6.199131 7.404941 6.093674 4.653694 5.240942 8.511023 7.601128 8.245513 6.376348 9.905860 9.995551 4.676443 2.312273 5.023186 6.233046 5.318707 10.874693 11.857086 10.944214 1.793713 1.775692 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:4.8354,-.0913,.1418;-2.1472,-.6119,.1424;-.9798,-.8678,-.9677;-3.2743,-.2223,-.931;-2.4503,-1.7792,1.0207;-1.7598,.7239,1.0053;-1.3981,2.045,.4494;-.0738,2.5119,1.0523;-2.5283,3.0494,.6777;.3792,-.6936,-.6906;2.3499,-1.1376,.646;.9903,-1.3228,.3884;-4.6608,-.0362,-.4964;1.1075,.1145,-1.5484;3.0967,-.3082,-.2217;2.4675,.3013,-1.3132;2.9857,-1.8186,1.8296;-5.4781,-1.2739,-.7981;5.4175,1.0094,-1.1885;-1.2634,1.9072,-.6271;-1.6402,.596,2.002;-.1706,2.6362,2.1366;.7216,1.7899,.8558;.2193,3.476,.6277;-3.4555,2.7006,.2158;-2.2721,4.0218,.2463;-2.7076,3.1868,1.7492;.4051,-1.9622,1.0391;-4.6808,.2122,.568;-5.0164,.8282,-1.0581;.6153,.5972,-2.384;3.0217,.9368,-1.9902;3.413,-1.0897,2.527;2.2532,-2.4165,2.3745;3.8,-2.4824,1.5193;-5.1133,-2.1322,-.2294;-6.5226,-1.0941,-.5245;-5.4368,-1.5123,-1.8641;5.302,.5466,-2.1697;6.4806,1.1599,-.9913;4.9125,1.9762,-1.1588; 0.6379749 0.1552680 0.1435651 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= 1.44D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.65D-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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03167858541 -1529.03167859 1 1.524451134342e+03 -7.269056427654e+03 2.380859625475e+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. PT368.200S 2024-09-20T18:55:19.000 -88.85368 -77.19089 -19.16475 -19.15305 -19.09183 -14.32065 -10.24103 -10.22980 -10.21361 -10.21007 -10.19393 -10.19276 -10.18186 -10.17778 -10.17774 -10.16387 -10.15796 -10.15550 -10.15504 -7.93962 -6.67153 -5.90359 -5.89949 -5.89371 -4.83421 -4.83361 -4.83181 -1.09548 -1.04602 -0.98171 -0.91207 -0.87456 -0.80367 -0.78158 -0.77223 -0.76151 -0.73929 -0.69463 -0.68693 -0.67221 -0.64177 -0.61023 -0.60372 -0.59896 -0.57387 -0.54300 -0.52248 -0.49830 -0.48413 -0.47810 -0.47033 -0.45040 -0.44891 -0.44551 -0.43756 -0.43164 -0.42381 -0.41990 -0.41778 -0.41196 -0.40644 -0.40053 -0.39225 -0.38602 -0.38453 -0.37986 -0.37499 -0.36447 -0.35981 -0.35230 -0.34862 -0.34423 -0.34086 -0.32783 -0.31975 -0.30811 -0.30410 -0.28435 -0.26598 -0.25700 -0.21292 -0.02057 -0.01444 0.00049 0.00597 0.01290 0.02020 0.02197 0.02490 0.03495 0.03754 0.04184 0.04428 0.04674 0.04981 0.05460 0.05703 0.06127 0.06346 0.06599 0.07034 0.07542 0.07807 0.08062 0.08272 0.08651 0.08875 0.09306 0.09617 0.09867 0.10217 0.10508 0.10741 0.11169 0.11361 0.11477 0.11933 0.12299 0.12579 0.12893 0.13148 0.13595 0.13859 0.14271 0.14592 0.14704 0.14914 0.15046 0.15509 0.16138 0.16589 0.16837 0.17201 0.17390 0.17575 0.17701 0.18575 0.18801 0.18869 0.19432 0.19513 0.19824 0.20292 0.20503 0.20634 0.20894 0.21041 0.21618 0.21845 0.22181 0.22672 0.22746 0.23162 0.23523 0.23598 0.23855 0.24136 0.24156 0.24971 0.25168 0.25520 0.25838 0.25924 0.26777 0.27036 0.27186 0.27675 0.28101 0.28466 0.28968 0.29160 0.29547 0.29650 0.29983 0.30457 0.30840 0.31325 0.31589 0.32217 0.32464 0.33161 0.33423 0.33889 0.34326 0.34546 0.35335 0.36082 0.36281 0.36818 0.36937 0.38085 0.38233 0.38744 0.39254 0.39612 0.40073 0.40733 0.41248 0.41819 0.42519 0.43433 0.43782 0.44777 0.45421 0.46005 0.46717 0.47749 0.49142 0.49855 0.50803 0.51033 0.51863 0.52450 0.53065 0.53733 0.54131 0.55364 0.56089 0.56268 0.56795 0.57352 0.57589 0.58385 0.58641 0.59401 0.60218 0.60790 0.61160 0.61586 0.62118 0.62762 0.64006 0.64572 0.64846 0.65208 0.66019 0.66448 0.66686 0.67231 0.68198 0.68603 0.69288 0.69679 0.69996 0.71409 0.71432 0.72119 0.72874 0.72971 0.73168 0.73900 0.74402 0.74984 0.75091 0.75641 0.76311 0.77322 0.78278 0.78698 0.79284 0.79346 0.80317 0.80864 0.81997 0.82991 0.84766 0.85119 0.85276 0.87177 0.88385 0.88860 0.90259 0.90685 0.92043 0.92842 0.93541 0.93865 0.94932 0.95631 0.97311 0.98480 0.99574 1.00193 1.00776 1.01214 1.02375 1.02669 1.03423 1.04532 1.05893 1.06048 1.06844 1.07673 1.08644 1.09184 1.10763 1.11062 1.11848 1.12348 1.13202 1.14217 1.15474 1.16829 1.17932 1.18910 1.19869 1.19986 1.21481 1.23018 1.24329 1.26766 1.27273 1.29521 1.31050 1.32727 1.35853 1.36264 1.36731 1.38390 1.39086 1.41149 1.44294 1.44791 1.44907 1.45926 1.47024 1.47160 1.47580 1.48279 1.48528 1.50491 1.50931 1.52156 1.52661 1.54544 1.54756 1.55806 1.56935 1.57288 1.57645 1.58041 1.59080 1.59614 1.60352 1.60723 1.61286 1.61341 1.62784 1.63299 1.63677 1.64583 1.65045 1.66313 1.66638 1.67500 1.68037 1.69131 1.69659 1.69970 1.70564 1.72586 1.74533 1.75295 1.76531 1.77206 1.77597 1.78094 1.79040 1.79608 1.80376 1.80943 1.81823 1.82255 1.83939 1.84444 1.86266 1.88006 1.89818 1.90420 1.90659 1.91684 1.92187 1.94341 1.95230 1.95994 1.97248 1.98000 1.99144 1.99390 2.01005 2.01907 2.03173 2.03971 2.06219 2.06564 2.07445 2.08128 2.10245 2.11627 2.11972 2.12992 2.13939 2.16670 2.17388 2.18181 2.19253 2.19707 2.21427 2.22726 2.24419 2.25723 2.28724 2.29717 2.30152 2.32229 2.32705 2.35190 2.36642 2.37585 2.40104 2.41058 2.42885 2.45598 2.46462 2.47079 2.47283 2.48252 2.49227 2.49741 2.50244 2.50991 2.53331 2.53379 2.54084 2.54766 2.55962 2.57031 2.57980 2.58475 2.58952 2.59291 2.59557 2.60414 2.62602 2.63481 2.64068 2.64711 2.65498 2.68765 2.69017 2.70101 2.71557 2.73067 2.73601 2.74364 2.75318 2.75534 2.77522 2.78367 2.79469 2.79694 2.81145 2.82451 2.83363 2.85359 2.85796 2.86633 2.86917 2.88849 2.89166 2.90725 2.90994 2.93100 2.94445 2.94712 2.96124 2.96637 2.97640 2.99837 3.00319 3.01509 3.05398 3.06544 3.08334 3.09558 3.12127 3.12704 3.16053 3.17927 3.19553 3.20400 3.23620 3.25239 3.28405 3.29311 3.33680 3.37075 3.39976 3.43536 3.45940 3.56975 3.58737 3.60106 3.64579 3.70025 3.74470 3.74780 3.78235 3.79463 3.80858 3.81526 3.81890 3.82040 3.82976 3.85143 3.85641 3.89400 3.99041 4.00217 4.08335 4.10807 4.17411 4.18876 4.23859 4.32365 4.33954 4.42370 4.81940 4.84711 5.06480 5.07676 5.11206 5.13592 5.15202 5.18670 5.30359 5.47463 5.65792 7.33537 7.99795 14.02133 14.05510 14.16672 17.33125 17.53062 17.54667 23.57457 23.81128 23.86390 23.91276 23.91872 23.92999 23.97749 23.98070 23.98916 23.99593 24.04663 24.09770 24.18091 35.56419 49.92781 49.96174 49.97034 163.44607 189.17594 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 -0.602787 0.603977 -0.232441 -0.183706 -0.315852 -0.493911 0.143977 -0.751600 -0.492571 -0.214003 -0.077285 0.113264 -0.130764 -0.230327 0.256145 0.118496 -0.474222 -0.560143 -0.519330 0.181252 0.357861 0.155656 0.181850 0.161116 0.159837 0.154924 0.158681 0.177554 0.199304 0.190491 0.163033 0.171835 0.180696 0.163810 0.184789 0.162481 0.161542 0.164206 0.205967 0.204131 0.202068 -0.00000 1.2025 6.9631 -0.5501 7.0875 -112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367 12.3026 -9.1376 -3.1649 -6.2946 -5.1234 -1.6367 -73.6568 25.4763 3.2054 11.2760 62.2279 -55.9164 7.9787 12.6577 -5.5965 -30.3623 -7134.9791 -1666.3520 -852.9177 196.3965 -146.5003 -25.9435 -4.8042 -22.3173 -4.9011 -1663.6942 -1476.7649 -428.9530 -38.7998 31.0508 -13.5364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Fenamiphos CONF181 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0316786 RMSD=5.531e-09 Dipole=0.0638444,-1.5571578,-2.3122655 Quadrupole=11.0132346,-6.9933534,-4.0198812,-1.9607819,0.4381375,-2.8899203 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.6650957554 -1.1549388546 -0.1719405335 0 2.0150226527 0.7005033325 0.8085191257 0 0.6909944765 1.4537838203 0.2251574506 0 3.0547402711 1.552275891 -0.0678263974 0 2.1843713302 0.7770738883 2.2888695548 0 2.0145377941 -0.8443381048 0.2677146597 0 1.8592776877 -1.2747904554 -1.1379158562 0 0.7414782696 -2.3119777575 -1.2379858864 0 3.1876831789 -1.7952287024 -1.6880423326 0 -0.5600023588 0.8345846295 0.1490667953 0 -2.3975402025 -0.3760476841 1.1615395139 0 -1.1457874235 0.2345829117 1.2583470305 0 4.4933940477 1.4126533588 0.1698556679 0 -1.2120716636 0.8602921175 -1.0729987292 0 -3.0645312642 -0.3593754615 -0.08478448 0 -2.466681958 0.26594235 -1.1848916593 0 -3.0046585503 -1.0319856653 2.3740152899 0 5.0013265763 2.5596880615 1.0167496618 0 -5.175210209 -0.9035224915 -1.9030010734 0 1.5665973559 -0.3885785343 -1.7078586703 0 1.9967591352 -1.5679786345 0.9748988439 0 0.9955487943 -3.2046203763 -0.6557278144 0 -0.2009742524 -1.908953233 -0.8610892055 0 0.5975213836 -2.6178673051 -2.2778993534 0 3.9609622726 -1.0253033377 -1.6255294205 0 3.0803999064 -2.092565735 -2.7355941978 0 3.5230293466 -2.6674443918 -1.1171781234 0 -0.624585014 0.2379237363 2.2086216865 0 4.6954209987 0.4449396519 0.6365688433 0 4.9426739087 1.4157629606 -0.823807881 0 -0.740905907 1.3318158984 -1.9268620974 0 -2.9618689184 0.2921539697 -2.1459050871 0 -3.1865510817 -2.0984974126 2.2014043998 0 -2.3452249701 -0.9384635325 3.2384195699 0 -3.967913178 -0.5793300772 2.6333914114 0 4.5451954762 2.5454646101 2.009144109 0 6.0863701674 2.4727816492 1.1315251862 0 4.7804602695 3.5180310439 0.5395217882 0 -5.2782109163 0.1565541134 -2.139561383 0 -6.153344539 -1.3810790418 -1.9856985926 0 -4.4865999469 -1.3863371714 -2.5980853342 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:-4.6651,-1.1549,-.1719;2.015,.7005,.8085;.691,1.4538,.2252;3.0547,1.5523,-.0678;2.1844,.7771,2.2889;2.0145,-.8443,.2677;1.8593,-1.2748,-1.1379;.7415,-2.312,-1.238;3.1877,-1.7952,-1.688;-.56,.8346,.1491;-2.3975,-.376,1.1615;-1.1458,.2346,1.2583;4.4934,1.4127,.1699;-1.2121,.8603,-1.073;-3.0645,-.3594,-.0848;-2.4667,.2659,-1.1849;-3.0047,-1.032,2.374;5.0013,2.5597,1.0168;-5.1752,-.9035,-1.903;1.5666,-.3886,-1.7079;1.9968,-1.568,.9749;.9955,-3.2046,-.6557;-.201,-1.909,-.8611;.5975,-2.6179,-2.2779;3.961,-1.0253,-1.6255;3.0804,-2.0926,-2.7356;3.523,-2.6674,-1.1172;-.6246,.2379,2.2086;4.6954,.4449,.6366;4.9427,1.4158,-.8238;-.7409,1.3318,-1.9269;-2.9619,.2922,-2.1459;-3.1866,-2.0985,2.2014;-2.3452,-.9385,3.2384;-3.9679,-.5793,2.6334;4.5452,2.5455,2.0091;6.0864,2.4728,1.1315;4.7805,3.518,.5395;-5.2782,.1566,-2.1396;-6.1533,-1.3811,-1.9857;-4.4866,-1.3863,-2.5981; 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 CONF181 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 1834.7576511367 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 -0.0446691022 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.001996 0.000000 5.970831 1.631194 0.000000 8.181425 1.604528 2.383870 0.000000 7.530170 1.491972 2.635720 2.629163 0.000000 6.701289 1.636767 2.652347 2.634078 2.596707 0.000000 6.596584 2.777526 3.266186 3.250619 4.007330 1.478240 0.000000 5.630829 3.858127 4.040334 4.653269 4.905394 2.458003 1.528152 0.000000 8.023383 3.719762 4.522153 3.721365 4.841405 2.470921 1.529103 2.540374 0.000000 4.573078 2.661505 1.397924 3.691678 3.480467 3.075893 3.458136 3.676768 4.933157 0.000000 2.743474 4.555688 3.710006 5.912456 4.857415 4.525997 4.920948 4.399885 6.428757 2.422246 0.000000 4.045000 3.226476 2.434687 4.597769 3.527922 3.483257 4.129249 4.034653 5.619636 1.390557 1.396111 0.000000 9.517736 2.656572 3.803024 1.464825 3.197775 3.353851 3.983866 5.470993 3.930289 5.086395 7.188036 5.862852 0.000000 4.098346 3.738954 2.378887 4.437893 4.779635 3.887710 3.741120 3.729192 5.175704 1.385388 2.815499 2.414763 5.865333 0.000000 1.789504 5.265283 4.181816 6.410942 5.871689 5.114332 5.117711 4.430377 6.612284 2.784402 1.413676 2.416271 7.767056 2.428119 0.000000 2.806777 4.924247 3.656518 5.778286 5.827570 4.839847 4.592384 4.115918 6.039324 2.395460 2.433654 2.777618 7.182823 1.392774 1.399529 0.000000 3.042049 5.536199 4.945148 7.025476 5.495996 5.446471 6.004206 5.358962 7.444995 3.796159 1.506302 2.510839 8.188734 4.321572 2.549840 3.826206 0.000000 10.423587 3.523910 4.519801 2.445482 3.568086 4.590137 5.405394 6.852975 5.437877 5.887040 7.961328 6.576587 1.513576 6.772098 8.648258 8.116628 8.879081 0.000000 1.822086 7.850139 6.670705 8.782420 8.634791 7.510525 7.085705 6.118267 8.413045 5.341549 4.169543 5.246490 10.155950 4.416607 2.838481 3.036355 4.797986 11.139150 0.000000 6.463772 2.778370 2.810255 2.944689 4.208827 2.076357 1.093558 2.145010 2.146387 3.076805 4.893668 4.067399 3.916170 3.111869 4.907400 4.119373 6.162146 5.283288 6.764260 0.000000 6.772455 2.274649 3.376119 3.455805 2.694622 1.011969 2.137486 2.650684 2.925953 3.604350 4.556907 3.633892 3.970573 4.515194 5.310396 5.286801 5.221015 5.105567 7.756349 2.961961 0.000000 6.039714 4.293406 4.750731 5.216700 5.092921 2.731669 2.168589 1.095622 2.803125 4.402569 4.776645 4.480750 5.851130 4.644482 4.990556 4.930706 5.468212 7.216002 6.702910 3.059929 2.517928 0.000000 4.579503 3.808871 3.644659 4.817577 4.777746 2.704828 2.173346 1.092107 3.489955 2.945559 3.356446 3.159023 5.842346 2.955663 3.347208 3.157285 4.369853 7.110483 5.180685 2.480497 2.883947 1.775555 0.000000 5.854089 4.748355 4.780416 5.320944 5.907546 3.410791 2.166898 1.093486 2.780936 4.376008 5.081918 4.866275 6.116733 4.101708 4.829200 4.347455 6.093524 7.553495 6.033569 2.496755 3.693349 1.770352 1.774121 0.000000 8.748634 3.562258 4.501511 3.145090 4.661261 2.721340 2.171886 3.488667 1.093002 5.200721 6.972793 5.998579 3.074170 5.533628 7.223220 6.570851 8.032202 4.573419 9.141196 2.478947 3.303758 3.805734 4.322837 3.778172 0.000000 8.212440 4.636486 5.201144 4.516914 5.855163 3.422572 2.170823 2.785952 1.094205 5.490174 6.938437 6.263214 4.767049 5.468903 6.913098 6.223934 8.016288 6.278018 8.382251 2.500282 3.900927 3.147874 3.783504 2.578781 1.773889 0.000000 8.380128 4.162387 5.177529 4.373382 5.025721 2.741750 2.169789 2.806773 1.095036 5.526186 6.745087 5.988550 4.386942 5.904918 7.056130 6.669781 7.581152 5.836259 8.910012 3.061006 2.813381 2.624815 3.809080 3.147750 1.773932 1.773606 0.000000 4.892123 3.023540 2.672676 4.521855 2.861356 3.450128 4.433643 4.499692 5.818169 2.145214 2.148654 1.083829 5.632962 3.391388 3.401443 3.861352 2.702735 6.201776 6.238312 4.531292 3.413913 4.762399 3.769834 5.456918 6.109313 6.603284 6.058450 0.000000 9.530612 2.698039 4.149995 2.101000 3.024199 2.997570 3.761645 5.171867 3.563067 5.292349 7.159589 5.877974 1.093209 6.163896 7.834803 7.392258 8.030645 2.170317 10.280911 3.997578 3.383649 5.355219 5.635466 5.887928 2.796092 4.518707 3.759929 5.551276 0.000000 9.967080 3.427423 4.379332 2.038244 4.207721 3.856612 4.104275 5.631842 3.759968 5.618158 7.812230 6.542165 1.090518 6.184783 8.234841 7.506732 8.909413 2.167869 10.436250 3.928751 4.562507 6.079144 6.124724 6.104499 2.750513 4.408102 4.332902 6.448047 1.770969 0.000000 4.966182 3.933956 2.587741 4.232203 5.161141 4.140566 3.765340 3.993651 5.026853 2.142299 3.898648 3.393141 5.639207 1.083243 3.413592 2.159840 5.404598 6.568543 4.965920 2.886571 4.931920 5.020987 3.453981 4.185046 5.268242 5.194499 5.901764 4.279294 6.075473 5.790238 0.000000 2.981878 5.802139 4.507187 6.488906 6.810739 5.646397 5.168637 4.617423 6.510284 3.366020 3.421133 3.858808 7.886648 2.129718 2.164081 1.081408 4.710080 8.863215 2.527355 4.600249 6.147154 5.487186 3.757415 4.599446 7.066263 6.522548 7.202181 4.942443 8.148595 8.092727 2.462022 0.000000 2.951129 6.068847 5.617794 7.578342 6.092895 5.688884 6.106549 5.225361 7.473328 4.440025 2.161178 3.239959 8.685443 4.834741 2.875081 4.192349 1.095594 9.494390 4.714751 6.387377 5.352800 5.184272 4.281175 5.886689 8.178271 7.978011 7.507007 3.467360 8.428717 9.358752 5.898374 4.966366 0.000000 4.130281 5.253797 4.901145 6.804019 4.935783 5.276502 6.078098 5.608251 7.457690 3.984322 2.152320 2.595260 7.855606 4.807066 3.449120 4.585960 1.091235 8.434732 5.868922 6.330118 4.936866 5.608977 4.727117 6.473788 7.964517 8.152190 7.509795 2.324860 7.632439 8.669345 5.865845 5.557483 1.768872 0.000000 2.947419 6.384642 5.624817 7.820357 6.309448 6.438663 6.975857 6.337823 8.447234 4.448020 2.161884 3.243084 9.034972 4.837820 2.872796 4.188970 1.095460 9.639203 4.705478 7.036593 6.269397 6.507412 5.307459 7.008538 9.011346 8.988582 8.633725 3.467878 8.949290 9.763769 5.904402 4.961178 1.762104 1.768659 0.000000 10.162656 3.353678 4.385116 2.742569 2.962928 4.574666 5.631384 6.971862 5.861198 5.696494 7.579924 6.187985 2.160770 6.744297 8.410147 8.035205 8.362510 1.092293 11.031169 5.594351 4.948192 7.263953 7.113804 7.786069 5.128603 6.794814 6.163857 5.664907 2.513710 3.075684 6.701340 8.871181 9.021267 7.818361 9.089942 0.000000 11.421620 4.452098 5.565064 3.387706 4.409134 5.322525 6.087936 7.554891 5.879478 6.915431 8.949495 7.571639 2.141554 7.792772 9.656061 9.131847 9.822117 1.094553 12.142116 6.056222 5.751278 7.832217 7.918384 8.225955 4.935110 6.695735 6.168412 7.154834 2.508359 2.499731 7.567512 9.867488 10.393666 9.336348 10.614123 1.775026 0.000000 10.562261 3.957078 4.591696 2.685363 4.160858 5.172472 5.858177 7.311765 5.977433 5.989481 8.189899 6.813087 2.156774 6.750869 8.773137 8.128392 9.201961 1.093138 11.163845 5.535452 5.814296 7.806934 7.498570 7.942549 5.099109 6.715310 6.525787 6.539076 3.075799 2.510879 6.430247 8.806899 9.888403 8.827218 9.884670 1.777927 1.774377 0.000000 2.442838 7.885323 6.550276 8.699322 8.699780 7.744737 7.348182 6.568344 8.699695 5.287631 4.413524 5.350588 10.119064 4.262193 3.064094 2.971204 5.191728 11.018450 1.091024 6.880039 8.099325 7.270441 5.628423 6.499291 9.328630 8.676415 9.299573 6.369423 10.356804 10.381874 4.691867 2.320316 5.320177 6.222873 5.003947 10.927853 12.050669 10.938642 0.000000 2.357062 8.880476 7.731061 9.852494 9.614940 8.490010 8.058049 6.997444 9.354941 6.383719 5.002126 6.181410 11.216256 5.502085 3.768039 4.116485 5.389174 12.205369 1.091625 7.788437 8.673192 7.496719 6.080634 6.869441 10.126969 9.291426 9.800065 7.126056 11.309569 11.501910 6.054565 3.607061 5.181543 6.479899 5.172514 12.076228 13.205300 12.244432 1.775908 0.000000 2.443683 7.630921 6.545569 8.479945 8.547779 7.125403 6.512657 5.480829 7.738862 5.281809 4.418103 5.353548 9.804904 4.253912 3.064900 2.967695 5.200337 10.893066 1.091071 6.199131 7.404941 6.093674 4.653694 5.240942 8.511023 7.601128 8.245513 6.376348 9.905860 9.995551 4.676443 2.312273 5.023186 6.233046 5.318707 10.874693 11.857086 10.944214 1.793713 1.775692 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:4.8354,-.0913,.1418;-2.1472,-.6119,.1424;-.9798,-.8678,-.9677;-3.2743,-.2223,-.931;-2.4503,-1.7792,1.0207;-1.7598,.7239,1.0053;-1.3981,2.045,.4494;-.0738,2.5119,1.0523;-2.5283,3.0494,.6777;.3792,-.6936,-.6906;2.3499,-1.1376,.646;.9903,-1.3228,.3884;-4.6608,-.0362,-.4964;1.1075,.1145,-1.5484;3.0967,-.3082,-.2217;2.4675,.3013,-1.3132;2.9857,-1.8186,1.8296;-5.4781,-1.2739,-.7981;5.4175,1.0094,-1.1885;-1.2634,1.9072,-.6271;-1.6402,.596,2.002;-.1706,2.6362,2.1366;.7216,1.7899,.8558;.2193,3.476,.6277;-3.4555,2.7006,.2158;-2.2721,4.0218,.2463;-2.7076,3.1868,1.7492;.4051,-1.9622,1.0391;-4.6808,.2122,.568;-5.0164,.8282,-1.0581;.6153,.5972,-2.384;3.0217,.9368,-1.9902;3.413,-1.0897,2.527;2.2532,-2.4165,2.3745;3.8,-2.4824,1.5193;-5.1133,-2.1322,-.2294;-6.5226,-1.0941,-.5245;-5.4368,-1.5123,-1.8641;5.302,.5466,-2.1697;6.4806,1.1599,-.9913;4.9125,1.9762,-1.1588; 0.6379749 0.1552680 0.1435651 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= 1.44D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.65D-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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03167858541 -1529.03167859 1 1.524451134342e+03 -7.269056427654e+03 2.380859625475e+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 4.4970 275.70 0.0406 0.000 80 83 -0.18138 81 82 0.67574 -1528.86641725 2 Singlet-A 4.9193 252.04 0.3609 0.000 80 82 0.10224 81 83 0.68455 3 Singlet-A 5.0010 247.92 0.0126 0.000 81 84 0.61012 81 85 0.31589 4 Singlet-A 5.2859 234.55 0.0065 0.000 81 84 -0.27454 81 85 0.49880 81 86 0.30644 81 87 0.21908 5 Singlet-A 5.4677 226.76 0.0112 0.000 81 84 0.17476 81 85 -0.17334 81 86 0.58767 81 87 -0.17792 81 88 -0.12922 81 89 0.19162 6 Singlet-A 5.7147 216.96 0.0011 0.000 81 85 -0.32789 81 87 0.52648 81 88 0.12353 81 90 0.14067 81 91 -0.19797 7 Singlet-A 5.8317 212.60 0.0888 0.000 78 82 -0.27900 79 82 -0.19050 80 82 -0.36230 80 83 0.43286 81 82 0.11864 81 88 -0.13322 8 Singlet-A 5.9081 209.85 0.0028 0.000 79 82 -0.14493 80 82 -0.16188 81 86 0.12772 81 87 -0.17153 81 88 0.56162 81 89 -0.21090 81 90 -0.12854 9 Singlet-A 5.9174 209.52 0.0422 0.000 79 82 -0.24497 80 82 -0.24621 80 83 -0.13361 81 86 -0.14152 81 89 0.52962 81 90 -0.13948 81 94 -0.10487 10 Singlet-A 5.9513 208.33 0.1024 0.000 78 82 -0.20004 79 82 0.33602 80 82 0.23730 80 83 0.34284 81 88 0.25315 81 89 0.28186 PT15078.800S 2024-09-20T19:27:01.000 -88.85368 -77.19089 -19.16475 -19.15305 -19.09183 -14.32065 -10.24103 -10.22980 -10.21361 -10.21007 -10.19393 -10.19276 -10.18186 -10.17778 -10.17774 -10.16387 -10.15796 -10.15550 -10.15504 -7.93962 -6.67153 -5.90359 -5.89949 -5.89371 -4.83421 -4.83361 -4.83181 -1.09548 -1.04602 -0.98171 -0.91207 -0.87456 -0.80367 -0.78158 -0.77223 -0.76151 -0.73929 -0.69463 -0.68693 -0.67221 -0.64177 -0.61023 -0.60372 -0.59896 -0.57387 -0.54300 -0.52248 -0.49830 -0.48413 -0.47810 -0.47033 -0.45040 -0.44891 -0.44551 -0.43756 -0.43164 -0.42381 -0.41990 -0.41778 -0.41196 -0.40644 -0.40053 -0.39225 -0.38602 -0.38453 -0.37986 -0.37499 -0.36447 -0.35981 -0.35230 -0.34862 -0.34423 -0.34086 -0.32783 -0.31975 -0.30811 -0.30410 -0.28435 -0.26598 -0.25700 -0.21292 -0.02057 -0.01444 0.00049 0.00597 0.01290 0.02020 0.02197 0.02490 0.03495 0.03754 0.04184 0.04428 0.04674 0.04981 0.05460 0.05703 0.06127 0.06346 0.06599 0.07034 0.07542 0.07807 0.08062 0.08272 0.08651 0.08875 0.09306 0.09617 0.09867 0.10217 0.10508 0.10741 0.11169 0.11361 0.11477 0.11933 0.12299 0.12579 0.12893 0.13148 0.13595 0.13859 0.14271 0.14592 0.14704 0.14914 0.15046 0.15509 0.16138 0.16589 0.16837 0.17201 0.17390 0.17575 0.17701 0.18575 0.18801 0.18869 0.19432 0.19513 0.19824 0.20292 0.20503 0.20634 0.20894 0.21041 0.21618 0.21845 0.22181 0.22672 0.22746 0.23162 0.23523 0.23598 0.23855 0.24136 0.24156 0.24971 0.25168 0.25520 0.25838 0.25924 0.26777 0.27036 0.27186 0.27675 0.28101 0.28466 0.28968 0.29160 0.29547 0.29650 0.29983 0.30457 0.30840 0.31325 0.31589 0.32217 0.32464 0.33161 0.33423 0.33889 0.34326 0.34546 0.35335 0.36082 0.36281 0.36818 0.36937 0.38085 0.38233 0.38744 0.39254 0.39612 0.40073 0.40733 0.41248 0.41819 0.42519 0.43433 0.43782 0.44777 0.45421 0.46005 0.46717 0.47749 0.49142 0.49855 0.50803 0.51033 0.51863 0.52450 0.53065 0.53733 0.54131 0.55364 0.56089 0.56268 0.56795 0.57352 0.57589 0.58385 0.58641 0.59401 0.60218 0.60790 0.61160 0.61586 0.62118 0.62762 0.64006 0.64572 0.64846 0.65208 0.66019 0.66448 0.66686 0.67231 0.68198 0.68603 0.69288 0.69679 0.69996 0.71409 0.71432 0.72119 0.72874 0.72971 0.73168 0.73900 0.74402 0.74984 0.75091 0.75641 0.76311 0.77322 0.78278 0.78698 0.79284 0.79346 0.80317 0.80864 0.81997 0.82991 0.84766 0.85119 0.85276 0.87177 0.88385 0.88860 0.90259 0.90685 0.92043 0.92842 0.93541 0.93865 0.94932 0.95631 0.97311 0.98480 0.99574 1.00193 1.00776 1.01214 1.02375 1.02669 1.03423 1.04532 1.05893 1.06048 1.06844 1.07673 1.08644 1.09184 1.10763 1.11062 1.11848 1.12348 1.13202 1.14217 1.15474 1.16829 1.17932 1.18910 1.19869 1.19986 1.21481 1.23018 1.24329 1.26766 1.27273 1.29521 1.31050 1.32727 1.35853 1.36264 1.36731 1.38390 1.39086 1.41149 1.44294 1.44791 1.44907 1.45926 1.47024 1.47160 1.47580 1.48279 1.48528 1.50491 1.50931 1.52156 1.52661 1.54544 1.54756 1.55806 1.56935 1.57288 1.57645 1.58041 1.59080 1.59614 1.60352 1.60723 1.61286 1.61341 1.62784 1.63299 1.63677 1.64583 1.65045 1.66313 1.66638 1.67500 1.68037 1.69131 1.69659 1.69970 1.70564 1.72586 1.74533 1.75295 1.76531 1.77206 1.77597 1.78094 1.79040 1.79608 1.80376 1.80943 1.81823 1.82255 1.83939 1.84444 1.86266 1.88006 1.89818 1.90420 1.90659 1.91684 1.92187 1.94341 1.95230 1.95994 1.97248 1.98000 1.99144 1.99390 2.01005 2.01907 2.03173 2.03971 2.06219 2.06564 2.07445 2.08128 2.10245 2.11627 2.11972 2.12992 2.13939 2.16670 2.17388 2.18181 2.19253 2.19707 2.21427 2.22726 2.24419 2.25723 2.28724 2.29717 2.30152 2.32229 2.32705 2.35190 2.36642 2.37585 2.40104 2.41058 2.42885 2.45598 2.46462 2.47079 2.47283 2.48252 2.49227 2.49741 2.50244 2.50991 2.53331 2.53379 2.54084 2.54766 2.55962 2.57031 2.57980 2.58475 2.58952 2.59291 2.59557 2.60414 2.62602 2.63481 2.64068 2.64711 2.65498 2.68765 2.69017 2.70101 2.71557 2.73067 2.73601 2.74364 2.75318 2.75534 2.77522 2.78367 2.79469 2.79694 2.81145 2.82451 2.83363 2.85359 2.85796 2.86633 2.86917 2.88849 2.89166 2.90725 2.90994 2.93100 2.94445 2.94712 2.96124 2.96637 2.97640 2.99837 3.00319 3.01509 3.05398 3.06544 3.08334 3.09558 3.12127 3.12704 3.16053 3.17927 3.19553 3.20400 3.23620 3.25239 3.28405 3.29311 3.33680 3.37075 3.39976 3.43536 3.45940 3.56975 3.58737 3.60106 3.64579 3.70025 3.74470 3.74780 3.78235 3.79463 3.80858 3.81526 3.81890 3.82040 3.82976 3.85143 3.85641 3.89400 3.99041 4.00217 4.08335 4.10807 4.17411 4.18876 4.23859 4.32365 4.33954 4.42370 4.81940 4.84711 5.06480 5.07676 5.11206 5.13592 5.15202 5.18670 5.30359 5.47463 5.65792 7.33537 7.99795 14.02133 14.05510 14.16672 17.33125 17.53062 17.54667 23.57457 23.81128 23.86390 23.91276 23.91872 23.92999 23.97749 23.98070 23.98916 23.99593 24.04663 24.09770 24.18091 35.56419 49.92781 49.96174 49.97034 163.44607 189.17594 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 -0.602787 0.603977 -0.232441 -0.183706 -0.315852 -0.493911 0.143977 -0.751600 -0.492571 -0.214003 -0.077285 0.113264 -0.130764 -0.230327 0.256145 0.118496 -0.474222 -0.560143 -0.519330 0.181252 0.357861 0.155656 0.181850 0.161116 0.159837 0.154924 0.158681 0.177554 0.199304 0.190491 0.163033 0.171835 0.180696 0.163810 0.184789 0.162481 0.161542 0.164206 0.205967 0.204131 0.202068 -0.00000 1.2025 6.9631 -0.5501 7.0875 -112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367 12.3026 -9.1376 -3.1649 -6.2946 -5.1234 -1.6367 -73.6568 25.4763 3.2054 11.2760 62.2279 -55.9164 7.9787 12.6577 -5.5965 -30.3623 -7134.9791 -1666.3520 -852.9177 196.3965 -146.5003 -25.9435 -4.8042 -22.3173 -4.9011 -1663.6942 -1476.7649 -428.9530 -38.7998 31.0508 -13.5364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Fenamiphos CONF181 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0316786 RMSD=6.447e-09 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.6650957554 -1.1549388546 -0.1719405335 0 2.0150226527 0.7005033325 0.8085191257 0 0.6909944765 1.4537838203 0.2251574506 0 3.0547402711 1.552275891 -0.0678263974 0 2.1843713302 0.7770738883 2.2888695548 0 2.0145377941 -0.8443381048 0.2677146597 0 1.8592776877 -1.2747904554 -1.1379158562 0 0.7414782696 -2.3119777575 -1.2379858864 0 3.1876831789 -1.7952287024 -1.6880423326 0 -0.5600023588 0.8345846295 0.1490667953 0 -2.3975402025 -0.3760476841 1.1615395139 0 -1.1457874235 0.2345829117 1.2583470305 0 4.4933940477 1.4126533588 0.1698556679 0 -1.2120716636 0.8602921175 -1.0729987292 0 -3.0645312642 -0.3593754615 -0.08478448 0 -2.466681958 0.26594235 -1.1848916593 0 -3.0046585503 -1.0319856653 2.3740152899 0 5.0013265763 2.5596880615 1.0167496618 0 -5.175210209 -0.9035224915 -1.9030010734 0 1.5665973559 -0.3885785343 -1.7078586703 0 1.9967591352 -1.5679786345 0.9748988439 0 0.9955487943 -3.2046203763 -0.6557278144 0 -0.2009742524 -1.908953233 -0.8610892055 0 0.5975213836 -2.6178673051 -2.2778993534 0 3.9609622726 -1.0253033377 -1.6255294205 0 3.0803999064 -2.092565735 -2.7355941978 0 3.5230293466 -2.6674443918 -1.1171781234 0 -0.624585014 0.2379237363 2.2086216865 0 4.6954209987 0.4449396519 0.6365688433 0 4.9426739087 1.4157629606 -0.823807881 0 -0.740905907 1.3318158984 -1.9268620974 0 -2.9618689184 0.2921539697 -2.1459050871 0 -3.1865510817 -2.0984974126 2.2014043998 0 -2.3452249701 -0.9384635325 3.2384195699 0 -3.967913178 -0.5793300772 2.6333914114 0 4.5451954762 2.5454646101 2.009144109 0 6.0863701674 2.4727816492 1.1315251862 0 4.7804602695 3.5180310439 0.5395217882 0 -5.2782109163 0.1565541134 -2.139561383 0 -6.153344539 -1.3810790418 -1.9856985926 0 -4.4865999469 -1.3863371714 -2.5980853342 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:-4.6651,-1.1549,-.1719;2.015,.7005,.8085;.691,1.4538,.2252;3.0547,1.5523,-.0678;2.1844,.7771,2.2889;2.0145,-.8443,.2677;1.8593,-1.2748,-1.1379;.7415,-2.312,-1.238;3.1877,-1.7952,-1.688;-.56,.8346,.1491;-2.3975,-.376,1.1615;-1.1458,.2346,1.2583;4.4934,1.4127,.1699;-1.2121,.8603,-1.073;-3.0645,-.3594,-.0848;-2.4667,.2659,-1.1849;-3.0047,-1.032,2.374;5.0013,2.5597,1.0168;-5.1752,-.9035,-1.903;1.5666,-.3886,-1.7079;1.9968,-1.568,.9749;.9955,-3.2046,-.6557;-.201,-1.909,-.8611;.5975,-2.6179,-2.2779;3.961,-1.0253,-1.6255;3.0804,-2.0926,-2.7356;3.523,-2.6674,-1.1172;-.6246,.2379,2.2086;4.6954,.4449,.6366;4.9427,1.4158,-.8238;-.7409,1.3318,-1.9269;-2.9619,.2922,-2.1459;-3.1866,-2.0985,2.2014;-2.3452,-.9385,3.2384;-3.9679,-.5793,2.6334;4.5452,2.5455,2.0091;6.0864,2.4728,1.1315;4.7805,3.518,.5395;-5.2782,.1566,-2.1396;-6.1533,-1.3811,-1.9857;-4.4866,-1.3863,-2.5981; 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 CONF181 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 1834.7576511367 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 -0.0446691022 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.001996 0.000000 5.970831 1.631194 0.000000 8.181425 1.604528 2.383870 0.000000 7.530170 1.491972 2.635720 2.629163 0.000000 6.701289 1.636767 2.652347 2.634078 2.596707 0.000000 6.596584 2.777526 3.266186 3.250619 4.007330 1.478240 0.000000 5.630829 3.858127 4.040334 4.653269 4.905394 2.458003 1.528152 0.000000 8.023383 3.719762 4.522153 3.721365 4.841405 2.470921 1.529103 2.540374 0.000000 4.573078 2.661505 1.397924 3.691678 3.480467 3.075893 3.458136 3.676768 4.933157 0.000000 2.743474 4.555688 3.710006 5.912456 4.857415 4.525997 4.920948 4.399885 6.428757 2.422246 0.000000 4.045000 3.226476 2.434687 4.597769 3.527922 3.483257 4.129249 4.034653 5.619636 1.390557 1.396111 0.000000 9.517736 2.656572 3.803024 1.464825 3.197775 3.353851 3.983866 5.470993 3.930289 5.086395 7.188036 5.862852 0.000000 4.098346 3.738954 2.378887 4.437893 4.779635 3.887710 3.741120 3.729192 5.175704 1.385388 2.815499 2.414763 5.865333 0.000000 1.789504 5.265283 4.181816 6.410942 5.871689 5.114332 5.117711 4.430377 6.612284 2.784402 1.413676 2.416271 7.767056 2.428119 0.000000 2.806777 4.924247 3.656518 5.778286 5.827570 4.839847 4.592384 4.115918 6.039324 2.395460 2.433654 2.777618 7.182823 1.392774 1.399529 0.000000 3.042049 5.536199 4.945148 7.025476 5.495996 5.446471 6.004206 5.358962 7.444995 3.796159 1.506302 2.510839 8.188734 4.321572 2.549840 3.826206 0.000000 10.423587 3.523910 4.519801 2.445482 3.568086 4.590137 5.405394 6.852975 5.437877 5.887040 7.961328 6.576587 1.513576 6.772098 8.648258 8.116628 8.879081 0.000000 1.822086 7.850139 6.670705 8.782420 8.634791 7.510525 7.085705 6.118267 8.413045 5.341549 4.169543 5.246490 10.155950 4.416607 2.838481 3.036355 4.797986 11.139150 0.000000 6.463772 2.778370 2.810255 2.944689 4.208827 2.076357 1.093558 2.145010 2.146387 3.076805 4.893668 4.067399 3.916170 3.111869 4.907400 4.119373 6.162146 5.283288 6.764260 0.000000 6.772455 2.274649 3.376119 3.455805 2.694622 1.011969 2.137486 2.650684 2.925953 3.604350 4.556907 3.633892 3.970573 4.515194 5.310396 5.286801 5.221015 5.105567 7.756349 2.961961 0.000000 6.039714 4.293406 4.750731 5.216700 5.092921 2.731669 2.168589 1.095622 2.803125 4.402569 4.776645 4.480750 5.851130 4.644482 4.990556 4.930706 5.468212 7.216002 6.702910 3.059929 2.517928 0.000000 4.579503 3.808871 3.644659 4.817577 4.777746 2.704828 2.173346 1.092107 3.489955 2.945559 3.356446 3.159023 5.842346 2.955663 3.347208 3.157285 4.369853 7.110483 5.180685 2.480497 2.883947 1.775555 0.000000 5.854089 4.748355 4.780416 5.320944 5.907546 3.410791 2.166898 1.093486 2.780936 4.376008 5.081918 4.866275 6.116733 4.101708 4.829200 4.347455 6.093524 7.553495 6.033569 2.496755 3.693349 1.770352 1.774121 0.000000 8.748634 3.562258 4.501511 3.145090 4.661261 2.721340 2.171886 3.488667 1.093002 5.200721 6.972793 5.998579 3.074170 5.533628 7.223220 6.570851 8.032202 4.573419 9.141196 2.478947 3.303758 3.805734 4.322837 3.778172 0.000000 8.212440 4.636486 5.201144 4.516914 5.855163 3.422572 2.170823 2.785952 1.094205 5.490174 6.938437 6.263214 4.767049 5.468903 6.913098 6.223934 8.016288 6.278018 8.382251 2.500282 3.900927 3.147874 3.783504 2.578781 1.773889 0.000000 8.380128 4.162387 5.177529 4.373382 5.025721 2.741750 2.169789 2.806773 1.095036 5.526186 6.745087 5.988550 4.386942 5.904918 7.056130 6.669781 7.581152 5.836259 8.910012 3.061006 2.813381 2.624815 3.809080 3.147750 1.773932 1.773606 0.000000 4.892123 3.023540 2.672676 4.521855 2.861356 3.450128 4.433643 4.499692 5.818169 2.145214 2.148654 1.083829 5.632962 3.391388 3.401443 3.861352 2.702735 6.201776 6.238312 4.531292 3.413913 4.762399 3.769834 5.456918 6.109313 6.603284 6.058450 0.000000 9.530612 2.698039 4.149995 2.101000 3.024199 2.997570 3.761645 5.171867 3.563067 5.292349 7.159589 5.877974 1.093209 6.163896 7.834803 7.392258 8.030645 2.170317 10.280911 3.997578 3.383649 5.355219 5.635466 5.887928 2.796092 4.518707 3.759929 5.551276 0.000000 9.967080 3.427423 4.379332 2.038244 4.207721 3.856612 4.104275 5.631842 3.759968 5.618158 7.812230 6.542165 1.090518 6.184783 8.234841 7.506732 8.909413 2.167869 10.436250 3.928751 4.562507 6.079144 6.124724 6.104499 2.750513 4.408102 4.332902 6.448047 1.770969 0.000000 4.966182 3.933956 2.587741 4.232203 5.161141 4.140566 3.765340 3.993651 5.026853 2.142299 3.898648 3.393141 5.639207 1.083243 3.413592 2.159840 5.404598 6.568543 4.965920 2.886571 4.931920 5.020987 3.453981 4.185046 5.268242 5.194499 5.901764 4.279294 6.075473 5.790238 0.000000 2.981878 5.802139 4.507187 6.488906 6.810739 5.646397 5.168637 4.617423 6.510284 3.366020 3.421133 3.858808 7.886648 2.129718 2.164081 1.081408 4.710080 8.863215 2.527355 4.600249 6.147154 5.487186 3.757415 4.599446 7.066263 6.522548 7.202181 4.942443 8.148595 8.092727 2.462022 0.000000 2.951129 6.068847 5.617794 7.578342 6.092895 5.688884 6.106549 5.225361 7.473328 4.440025 2.161178 3.239959 8.685443 4.834741 2.875081 4.192349 1.095594 9.494390 4.714751 6.387377 5.352800 5.184272 4.281175 5.886689 8.178271 7.978011 7.507007 3.467360 8.428717 9.358752 5.898374 4.966366 0.000000 4.130281 5.253797 4.901145 6.804019 4.935783 5.276502 6.078098 5.608251 7.457690 3.984322 2.152320 2.595260 7.855606 4.807066 3.449120 4.585960 1.091235 8.434732 5.868922 6.330118 4.936866 5.608977 4.727117 6.473788 7.964517 8.152190 7.509795 2.324860 7.632439 8.669345 5.865845 5.557483 1.768872 0.000000 2.947419 6.384642 5.624817 7.820357 6.309448 6.438663 6.975857 6.337823 8.447234 4.448020 2.161884 3.243084 9.034972 4.837820 2.872796 4.188970 1.095460 9.639203 4.705478 7.036593 6.269397 6.507412 5.307459 7.008538 9.011346 8.988582 8.633725 3.467878 8.949290 9.763769 5.904402 4.961178 1.762104 1.768659 0.000000 10.162656 3.353678 4.385116 2.742569 2.962928 4.574666 5.631384 6.971862 5.861198 5.696494 7.579924 6.187985 2.160770 6.744297 8.410147 8.035205 8.362510 1.092293 11.031169 5.594351 4.948192 7.263953 7.113804 7.786069 5.128603 6.794814 6.163857 5.664907 2.513710 3.075684 6.701340 8.871181 9.021267 7.818361 9.089942 0.000000 11.421620 4.452098 5.565064 3.387706 4.409134 5.322525 6.087936 7.554891 5.879478 6.915431 8.949495 7.571639 2.141554 7.792772 9.656061 9.131847 9.822117 1.094553 12.142116 6.056222 5.751278 7.832217 7.918384 8.225955 4.935110 6.695735 6.168412 7.154834 2.508359 2.499731 7.567512 9.867488 10.393666 9.336348 10.614123 1.775026 0.000000 10.562261 3.957078 4.591696 2.685363 4.160858 5.172472 5.858177 7.311765 5.977433 5.989481 8.189899 6.813087 2.156774 6.750869 8.773137 8.128392 9.201961 1.093138 11.163845 5.535452 5.814296 7.806934 7.498570 7.942549 5.099109 6.715310 6.525787 6.539076 3.075799 2.510879 6.430247 8.806899 9.888403 8.827218 9.884670 1.777927 1.774377 0.000000 2.442838 7.885323 6.550276 8.699322 8.699780 7.744737 7.348182 6.568344 8.699695 5.287631 4.413524 5.350588 10.119064 4.262193 3.064094 2.971204 5.191728 11.018450 1.091024 6.880039 8.099325 7.270441 5.628423 6.499291 9.328630 8.676415 9.299573 6.369423 10.356804 10.381874 4.691867 2.320316 5.320177 6.222873 5.003947 10.927853 12.050669 10.938642 0.000000 2.357062 8.880476 7.731061 9.852494 9.614940 8.490010 8.058049 6.997444 9.354941 6.383719 5.002126 6.181410 11.216256 5.502085 3.768039 4.116485 5.389174 12.205369 1.091625 7.788437 8.673192 7.496719 6.080634 6.869441 10.126969 9.291426 9.800065 7.126056 11.309569 11.501910 6.054565 3.607061 5.181543 6.479899 5.172514 12.076228 13.205300 12.244432 1.775908 0.000000 2.443683 7.630921 6.545569 8.479945 8.547779 7.125403 6.512657 5.480829 7.738862 5.281809 4.418103 5.353548 9.804904 4.253912 3.064900 2.967695 5.200337 10.893066 1.091071 6.199131 7.404941 6.093674 4.653694 5.240942 8.511023 7.601128 8.245513 6.376348 9.905860 9.995551 4.676443 2.312273 5.023186 6.233046 5.318707 10.874693 11.857086 10.944214 1.793713 1.775692 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:4.8354,-.0913,.1418;-2.1472,-.6119,.1424;-.9798,-.8678,-.9677;-3.2743,-.2223,-.931;-2.4503,-1.7792,1.0207;-1.7598,.7239,1.0053;-1.3981,2.045,.4494;-.0738,2.5119,1.0523;-2.5283,3.0494,.6777;.3792,-.6936,-.6906;2.3499,-1.1376,.646;.9903,-1.3228,.3884;-4.6608,-.0362,-.4964;1.1075,.1145,-1.5484;3.0967,-.3082,-.2217;2.4675,.3013,-1.3132;2.9857,-1.8186,1.8296;-5.4781,-1.2739,-.7981;5.4175,1.0094,-1.1885;-1.2634,1.9072,-.6271;-1.6402,.596,2.002;-.1706,2.6362,2.1366;.7216,1.7899,.8558;.2193,3.476,.6277;-3.4555,2.7006,.2158;-2.2721,4.0218,.2463;-2.7076,3.1868,1.7492;.4051,-1.9622,1.0391;-4.6808,.2122,.568;-5.0164,.8282,-1.0581;.6153,.5972,-2.384;3.0217,.9368,-1.9902;3.413,-1.0897,2.527;2.2532,-2.4165,2.3745;3.8,-2.4824,1.5193;-5.1133,-2.1322,-.2294;-6.5226,-1.0941,-.5245;-5.4368,-1.5123,-1.8641;5.302,.5466,-2.1697;6.4806,1.1599,-.9913;4.9125,1.9762,-1.1588; 0.6379749 0.1552680 0.1435651 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= 1.40D-06 NBF= 955 NBsUse= 952 1.00D-06 EigRej= 9.40D-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= 1048 1048 1048 1048 1048 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03773904256 -1529.12784982365 -0.090110781093 -1529.12746992160 0.000379902046 -1529.12934777047 -0.001877848862 -1529.12940657337 -0.000058802908 -1529.12941419007 -0.000007616695 -1529.12941498359 -0.000000793522 -1529.12941503344 -0.000000049850 -1529.12941504153 -0.000000008093 -1529.12941504167 -0.000000000132 -1529.12941504193 -0.000000000261 -1529.12941504187 0.000000000056 -1529.12941504 12 1.524132279234e+03 -7.269462443069e+03 2.381486759543e+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. 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0.09073 0.09450 0.09673 0.10095 0.10426 0.10528 0.11025 0.11158 0.11412 0.11838 0.12050 0.12288 0.12682 0.12968 0.13307 0.13703 0.13951 0.14273 0.14415 0.14622 0.14638 0.15248 0.15773 0.16163 0.16426 0.16733 0.17079 0.17276 0.17411 0.18121 0.18291 0.18335 0.18951 0.18978 0.19522 0.19573 0.20044 0.20166 0.20431 0.20565 0.21059 0.21246 0.21548 0.21781 0.22107 0.22591 0.22802 0.23025 0.23184 0.23335 0.23637 0.24015 0.24434 0.24642 0.24986 0.25261 0.25764 0.26004 0.26238 0.26548 0.26952 0.27243 0.27530 0.27829 0.28014 0.28291 0.28566 0.29180 0.29585 0.30067 0.30119 0.30405 0.30759 0.31126 0.31467 0.31644 0.32111 0.32604 0.32816 0.32991 0.33324 0.33591 0.34023 0.34451 0.34733 0.35322 0.35546 0.35834 0.36451 0.36878 0.36917 0.37402 0.37633 0.37959 0.38209 0.38405 0.38837 0.39265 0.39905 0.40170 0.40527 0.41846 0.41975 0.42579 0.42700 0.43180 0.43574 0.44176 0.44231 0.44676 0.45299 0.45483 0.45942 0.46582 0.47349 0.47713 0.47822 0.48181 0.48612 0.49144 0.49834 0.50216 0.50592 0.51053 0.51326 0.51763 0.52571 0.52832 0.53657 0.53769 0.53870 0.54572 0.54935 0.55218 0.55493 0.56087 0.56229 0.56950 0.57421 0.57761 0.58097 0.58399 0.59052 0.59410 0.59537 0.59738 0.60715 0.61022 0.61522 0.61891 0.62238 0.62502 0.62577 0.63314 0.63949 0.64425 0.64581 0.64764 0.65112 0.65726 0.66467 0.66562 0.66984 0.67243 0.67776 0.68325 0.68856 0.69419 0.69924 0.70200 0.70886 0.71529 0.71788 0.72080 0.72292 0.72604 0.73239 0.73621 0.73798 0.74039 0.74350 0.75057 0.75862 0.75944 0.76657 0.77041 0.77886 0.78378 0.78872 0.79537 0.79734 0.80614 0.80673 0.81338 0.82211 0.82526 0.82911 0.83591 0.84198 0.84412 0.84557 0.85243 0.86056 0.86576 0.87588 0.87787 0.88261 0.88508 0.89401 0.90047 0.90612 0.90865 0.91198 0.92281 0.92971 0.93531 0.93825 0.94139 0.95038 0.95838 0.96156 0.96523 0.97033 0.97598 0.98044 0.98902 0.99465 0.99883 1.00262 1.01626 1.02472 1.03171 1.03504 1.03681 1.03979 1.04740 1.05026 1.06491 1.06749 1.07521 1.08026 1.08863 1.09511 1.09747 1.10000 1.10590 1.11238 1.11953 1.12284 1.12484 1.12883 1.13481 1.13812 1.13887 1.14204 1.14528 1.15259 1.15970 1.16211 1.16641 1.17041 1.17491 1.18004 1.18179 1.18701 1.19573 1.19715 1.20529 1.21075 1.21777 1.21888 1.22833 1.22995 1.23439 1.24172 1.24451 1.24689 1.25014 1.26210 1.26229 1.26928 1.27099 1.27996 1.28477 1.29400 1.29723 1.29876 1.30784 1.31183 1.31961 1.32167 1.32838 1.33177 1.33845 1.34516 1.34853 1.35118 1.35894 1.36064 1.37094 1.37356 1.37814 1.37967 1.38567 1.39510 1.39901 1.40212 1.40372 1.41063 1.41997 1.42248 1.42692 1.43220 1.43519 1.43744 1.44609 1.45084 1.46060 1.46951 1.47207 1.48143 1.48695 1.49145 1.49961 1.50653 1.51085 1.51747 1.51999 1.52843 1.53167 1.54225 1.54626 1.55324 1.55438 1.55802 1.56931 1.57802 1.58337 1.58920 1.59643 1.60031 1.60855 1.61355 1.63026 1.63915 1.64613 1.65190 1.65222 1.66543 1.67331 1.67650 1.69748 1.70112 1.70438 1.71358 1.72431 1.72816 1.73448 1.73790 1.75267 1.75833 1.76833 1.78309 1.79191 1.80412 1.81100 1.81986 1.84059 1.84612 1.85358 1.85740 1.86299 1.86979 1.88939 1.89575 1.90324 1.91096 1.91744 1.93892 1.94233 1.95339 1.95813 1.96587 1.97116 1.97958 1.98938 2.01143 2.01257 2.02190 2.03271 2.04208 2.04949 2.05709 2.06812 2.07334 2.07803 2.08122 2.09242 2.09437 2.10323 2.11489 2.11915 2.13087 2.13376 2.14151 2.15431 2.15825 2.16244 2.17317 2.17896 2.19066 2.19918 2.21445 2.23480 2.24644 2.25281 2.26268 2.27123 2.28040 2.29104 2.29591 2.30158 2.31246 2.32380 2.33809 2.35097 2.36391 2.36935 2.39346 2.40253 2.42883 2.44501 2.44609 2.45114 2.46383 2.46855 2.50033 2.53039 2.53356 2.54087 2.57769 2.59800 2.61221 2.65508 2.66921 2.67327 2.68692 2.69963 2.70443 2.72155 2.73647 2.75080 2.75593 2.77840 2.78240 2.79614 2.80437 2.81086 2.81387 2.82484 2.83868 2.84893 2.86063 2.87363 2.87592 2.88652 2.89297 2.90399 2.90786 2.91439 2.92079 2.93747 2.94172 2.94545 2.95136 2.95768 2.96154 2.96396 2.96858 2.98326 2.99272 2.99515 3.00261 3.01539 3.03043 3.04925 3.06086 3.06552 3.07875 3.08410 3.10734 3.11669 3.12242 3.12816 3.13164 3.13661 3.14105 3.14547 3.14823 3.15524 3.16483 3.17285 3.19161 3.20433 3.20943 3.21611 3.21895 3.22950 3.24483 3.24888 3.25635 3.25972 3.26690 3.26746 3.27326 3.28519 3.29611 3.30802 3.32077 3.33048 3.34379 3.35088 3.35389 3.35650 3.36782 3.37075 3.37977 3.38639 3.40598 3.41449 3.43205 3.43751 3.44303 3.45656 3.46826 3.47101 3.49689 3.50421 3.52259 3.53335 3.53495 3.54486 3.55768 3.56240 3.57645 3.58618 3.58984 3.59592 3.60651 3.61231 3.61962 3.62727 3.63609 3.63989 3.65710 3.66546 3.67531 3.68830 3.69435 3.70596 3.71127 3.71546 3.72443 3.73540 3.74071 3.75329 3.76131 3.78150 3.80405 3.80700 3.82003 3.83902 3.85053 3.86960 3.87995 3.88746 3.91035 3.91940 3.92980 3.93798 3.95028 3.95995 3.96354 3.97237 3.97751 4.00060 4.03088 4.04187 4.06222 4.07935 4.09657 4.10546 4.14644 4.15380 4.15971 4.18147 4.18466 4.20487 4.23366 4.24370 4.25876 4.26635 4.26697 4.28275 4.28684 4.28880 4.29415 4.30337 4.30478 4.31923 4.32716 4.33117 4.33666 4.34202 4.35396 4.36134 4.36951 4.37290 4.37924 4.38397 4.38916 4.39824 4.40242 4.41220 4.41546 4.42713 4.45313 4.45831 4.47077 4.47259 4.47928 4.48272 4.48530 4.50157 4.51070 4.51294 4.52109 4.53536 4.54472 4.56134 4.56435 4.57544 4.58485 4.59184 4.59788 4.60170 4.62454 4.62847 4.64514 4.65839 4.66385 4.66540 4.69236 4.70621 4.71428 4.73011 4.74663 4.76020 4.76811 4.77753 4.79518 4.81385 4.82666 4.83606 4.85015 4.86488 4.86909 4.91528 4.95490 4.98223 5.00790 5.03892 5.07225 5.07920 5.08868 5.10205 5.12789 5.15631 5.17928 5.19281 5.20812 5.23280 5.24007 5.28316 5.29067 5.30951 5.33127 5.35850 5.39269 5.39707 5.41866 5.44338 5.45507 5.48563 5.50947 5.52958 5.55352 5.58254 5.59822 5.61424 5.62874 5.66613 5.68279 5.70914 5.71767 5.74514 5.74993 5.75169 5.76270 5.76693 5.78644 5.78996 5.80933 5.81515 5.82279 5.82994 5.83756 5.84700 5.85385 5.86482 5.91775 5.93231 5.97744 6.03294 6.10995 6.15327 6.26643 6.31182 6.32231 6.40801 6.52954 6.64593 6.73373 7.12812 7.15382 7.16071 7.16520 7.18675 7.19245 7.20580 7.21208 7.21732 7.22522 7.26303 7.29438 7.29659 7.30915 7.34197 7.34819 7.35506 7.36405 7.39366 7.40333 7.42809 7.45269 7.47896 7.49735 7.50026 7.54022 7.54362 7.54964 7.59165 7.63948 7.65241 7.68330 7.69784 7.73323 7.76604 7.77386 7.78901 7.87137 7.87484 7.88796 7.89709 7.91547 7.94660 7.95300 7.97071 8.00005 8.03482 8.08651 8.10984 8.12553 8.14480 8.14901 8.23482 8.25204 8.27736 8.30103 8.32681 8.34413 8.39793 8.44762 8.45365 8.46954 8.55982 8.57723 8.61276 8.69397 9.38302 10.37385 10.54292 10.67248 10.97705 11.14321 14.25226 14.32395 14.38416 14.40263 14.41551 14.44019 14.45378 14.45514 14.48364 14.54107 14.55210 14.56385 14.58758 14.77896 14.82255 14.91904 15.04959 15.17164 17.49696 17.96369 18.00545 23.99976 24.17440 24.23150 24.27294 24.41825 24.44383 24.50384 24.53015 24.93065 24.97169 25.33972 25.40668 25.78427 35.94428 50.16052 50.19709 50.25516 164.61165 189.67852 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 -0.521539 0.889082 -0.764551 -0.394160 -0.505715 -0.834125 0.297908 -0.715779 -0.375432 1.148917 0.301165 -0.477126 0.136315 -0.401052 0.431199 -0.388443 -0.703194 -0.612034 -0.433680 0.155349 0.240502 0.168346 0.254212 0.165925 0.169037 0.157098 0.163821 0.172095 0.185567 0.164465 0.161685 0.158864 0.190617 0.147395 0.192296 0.166407 0.159658 0.164588 0.202208 0.178583 0.203524 -0.00000 1.1587 6.8140 -0.7342 6.9507 -112.5774 -133.2471 -127.0293 -6.2610 -4.5748 -1.3646 11.7072 -8.9625 -2.7447 -6.2610 -4.5748 -1.3646 -72.1702 23.7279 2.4668 10.9676 61.0131 -56.3967 6.2735 11.9876 -5.7360 -29.6590 -7145.8922 -1665.4745 -851.4957 193.4618 -143.0338 -23.3482 -4.5401 -20.9886 -3.7579 -1659.0354 -1470.7487 -427.9518 -37.8808 29.7450 -12.3064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-20T00:00:00.000 0 Single Point Fenamiphos CONF181 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.129415 RMSD=3.886e-09 Dipole=0.059778,-1.4624973,-2.309898 Quadrupole=10.5070932,-6.4494848,-4.0576085,-1.8389094,0.1809605,-2.9638844 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.6650957554 -1.1549388546 -0.1719405335 0 2.0150226527 0.7005033325 0.8085191257 0 0.6909944765 1.4537838203 0.2251574506 0 3.0547402711 1.552275891 -0.0678263974 0 2.1843713302 0.7770738883 2.2888695548 0 2.0145377941 -0.8443381048 0.2677146597 0 1.8592776877 -1.2747904554 -1.1379158562 0 0.7414782696 -2.3119777575 -1.2379858864 0 3.1876831789 -1.7952287024 -1.6880423326 0 -0.5600023588 0.8345846295 0.1490667953 0 -2.3975402025 -0.3760476841 1.1615395139 0 -1.1457874235 0.2345829117 1.2583470305 0 4.4933940477 1.4126533588 0.1698556679 0 -1.2120716636 0.8602921175 -1.0729987292 0 -3.0645312642 -0.3593754615 -0.08478448 0 -2.466681958 0.26594235 -1.1848916593 0 -3.0046585503 -1.0319856653 2.3740152899 0 5.0013265763 2.5596880615 1.0167496618 0 -5.175210209 -0.9035224915 -1.9030010734 0 1.5665973559 -0.3885785343 -1.7078586703 0 1.9967591352 -1.5679786345 0.9748988439 0 0.9955487943 -3.2046203763 -0.6557278144 0 -0.2009742524 -1.908953233 -0.8610892055 0 0.5975213836 -2.6178673051 -2.2778993534 0 3.9609622726 -1.0253033377 -1.6255294205 0 3.0803999064 -2.092565735 -2.7355941978 0 3.5230293466 -2.6674443918 -1.1171781234 0 -0.624585014 0.2379237363 2.2086216865 0 4.6954209987 0.4449396519 0.6365688433 0 4.9426739087 1.4157629606 -0.823807881 0 -0.740905907 1.3318158984 -1.9268620974 0 -2.9618689184 0.2921539697 -2.1459050871 0 -3.1865510817 -2.0984974126 2.2014043998 0 -2.3452249701 -0.9384635325 3.2384195699 0 -3.967913178 -0.5793300772 2.6333914114 0 4.5451954762 2.5454646101 2.009144109 0 6.0863701674 2.4727816492 1.1315251862 0 4.7804602695 3.5180310439 0.5395217882 0 -5.2782109163 0.1565541134 -2.139561383 0 -6.153344539 -1.3810790418 -1.9856985926 0 -4.4865999469 -1.3863371714 -2.5980853342