Gaussian 16 GINC-CIBELES2-322 APULGAR Optimization flutolanil CONF11 octanol EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 84 84 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C17H16F3NO2)] C1[X(C17H16F3NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 307.1826095999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3078,.7877,-2.4971;-1.654,-1.0638,-1.6093;-3.6476,-.8832,-2.3825;4.5325,-.0297,.0154;-.2388,1.2126,-.3557;-.1607,-.369,1.2907;4.2947,.7703,-1.1473;-2.274,.5323,.6577;1.2043,-.6522,1.4255;3.5153,-.486,.7691;-3.1742,.243,-.3715;2.1816,-.1272,.5793;-.7854,.4948,.4591;5.6157,1.4356,-1.4748;3.79,-.0809,-2.2999;1.558,-1.5213,2.4556;3.8708,-1.358,1.7983;-2.7604,.9394,1.8939;-4.5386,.3748,-.1508;2.8888,-1.8629,2.6303;-2.693,-.2253,-1.7145;-4.1242,1.077,2.1067;-5.0123,.7971,1.0829;3.5642,1.5518,-.9112;1.8937,.5464,-.2098;-.7618,-.9163,1.8893;6.3835,.6982,-1.7173;5.4971,2.0896,-2.3388;5.9731,2.0455,-.6442;2.8639,-.6069,-2.0649;4.5354,-.824,-2.5895;3.5911,.5506,-3.1665;.7991,-1.9277,3.113;4.9095,-1.6301,1.937;-2.0688,1.1693,2.6948;-5.2488,.1446,-.9328;3.1637,-2.5381,3.4301;-4.487,1.4032,3.0722;-6.0778,.8977,1.2397; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989491/Gau-32296.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989491/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/flutolanil/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flutolanil CONF11 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 19 19 19 16 16 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 21 21 21 7 10 13 9 13 26 14 15 24 11 13 18 12 16 12 17 19 21 25 27 28 29 30 31 32 20 33 20 34 22 35 23 36 37 23 38 39 1.3368 1.3393 1.338 1.4313 1.3458 1.2157 1.4006 1.352 1.0096 1.5149 1.5191 1.0955 1.3976 1.5022 1.3894 1.3953 1.3933 1.3941 1.395 1.3884 1.5015 1.0767 1.0918 1.0901 1.0907 1.0907 1.0917 1.0905 1.385 1.0832 1.3826 1.0826 1.3872 1.0829 1.3873 1.0812 1.0822 1.384 1.0817 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 13 4 4 4 14 14 15 11 11 13 6 6 12 4 4 12 8 8 19 9 9 10 5 5 6 7 7 7 27 27 28 7 7 7 30 30 31 9 9 20 10 10 20 8 8 22 11 11 23 16 16 17 1 1 1 2 2 3 18 18 23 19 19 22 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 10 13 26 26 14 15 24 15 24 24 13 18 18 12 16 16 12 17 17 19 21 21 10 25 25 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 20 33 33 20 34 34 22 35 35 23 36 36 17 37 37 2 3 11 3 11 11 23 38 38 22 39 39 121.2589 129.6971 114.4342 115.8414 106.0326 111.0016 109.539 111.8235 108.347 109.9822 122.3947 119.3629 118.1523 123.2391 116.4014 120.352 124.0281 115.6245 120.3442 119.7537 121.1164 119.1262 119.3801 119.5173 121.1025 125.5713 121.2919 113.1105 111.3852 109.8724 111.5092 107.802 108.4461 107.6809 112.8811 110.845 109.8152 107.9747 107.199 107.9378 119.4062 120.3254 120.2683 119.4187 119.7442 120.8371 120.6467 119.7821 119.5618 120.3889 120.6882 118.9217 121.0978 119.4196 119.4825 107.2676 106.6141 112.3086 106.5522 111.9402 111.7943 119.8236 119.7754 120.401 120.0176 119.5832 120.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 10 10 10 7 7 13 13 26 26 9 9 26 26 4 4 4 15 15 15 24 24 24 4 4 4 14 14 14 24 24 24 13 13 18 18 11 11 18 18 11 11 13 13 6 6 16 16 6 6 12 12 4 4 17 17 4 4 12 12 8 8 21 21 8 8 8 19 19 19 9 9 33 33 10 10 34 34 8 8 35 35 11 11 36 36 18 18 38 38 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 7 7 7 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 14 15 24 12 17 12 16 12 16 5 8 5 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 21 19 21 5 6 5 6 22 35 22 35 10 25 10 25 20 33 20 33 9 25 9 25 20 34 20 34 23 36 23 36 1 2 3 1 2 3 17 37 17 37 16 37 16 37 23 38 23 38 22 39 22 39 19 39 19 39 163.0279 -75.3285 46.3162 -6.55 174.1027 -6.0756 174.9206 171.9181 -7.0857 -0.1136 -178.2562 -178.084 3.7734 62.3997 -178.216 -58.9039 -58.7154 60.669 179.981 179.9106 -60.7051 58.607 59.0063 -62.2659 178.5581 177.1969 55.9246 -63.2514 -62.3788 176.349 57.173 -176.0091 4.699 0.4733 -178.8185 60.0693 -121.6986 -116.4537 61.7783 -0.8591 -179.7419 175.7724 -3.1104 -178.6155 1.2852 0.3504 -179.7488 178.8576 -1.0407 -0.1769 179.9249 -179.5447 0.5562 -0.2266 179.8743 179.3036 -0.6216 -0.0697 -179.9949 0.2752 -179.3222 179.5812 -0.0162 -82.1978 38.5445 158.0063 98.5059 -140.7518 -21.29 -0.1258 -179.9866 179.7725 -0.0883 0.2484 -179.8909 -179.8272 0.0335 0.4918 -179.4731 179.377 -0.5878 -0.6485 179.8455 178.9559 -0.5502 0.2657 179.7677 -179.7697 -0.2677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 625 A 602 A 956 625 1933.0196977312 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.18D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 7.57D-07 NBFU= 598 Berny optimization. local minimum Step number 34 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00283 0.00359 0.00478 0.00576 0.00784 0.01384 0.01631 0.01943 0.02012 0.02037 0.02127 0.02157 0.02204 0.02225 0.02240 0.02250 0.02254 0.02267 0.02271 0.02275 0.02299 0.02312 0.02361 0.02565 0.02898 0.03528 0.03961 0.05003 0.05361 0.05585 0.05714 0.05812 0.05848 0.08092 0.10930 0.12670 0.14897 0.15621 0.15813 0.15925 0.15993 0.15996 0.16001 0.16001 0.16006 0.16016 0.16052 0.16074 0.16135 0.16198 0.16329 0.17844 0.20302 0.21569 0.21907 0.22086 0.22299 0.23057 0.23349 0.23956 0.24195 0.24637 0.24810 0.25263 0.25405 0.25929 0.26459 0.28671 0.30343 0.31240 0.32083 0.33214 0.33953 0.34472 0.34613 0.34690 0.34747 0.34795 0.34881 0.34919 0.35641 0.35691 0.35736 0.35792 0.35825 0.35904 0.35980 0.36232 0.40823 0.41292 0.43147 0.43421 0.44676 0.44935 0.46142 0.47022 0.47176 0.47674 0.47753 0.48156 0.48419 0.48795 0.51156 0.51831 0.53260 0.55801 0.58368 0.59723 0.61182 0.95948 -5.53800248e-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 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 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 D86 D87 D88 D89 2.56454 2.56324 2.56234 2.75124 2.57814 2.32154 2.67137 2.57031 1.91259 2.87078 2.87866 2.06825 2.65567 2.85143 2.63929 2.64679 2.64574 2.64297 2.64642 2.63500 2.84959 2.03206 2.06739 2.06577 2.06525 2.06320 2.06758 2.06653 2.63082 2.04985 2.62594 2.04759 2.63354 2.04870 2.63277 2.04537 2.04921 2.62901 2.04837 2.04775 2.11474 2.26413 2.00038 2.01786 1.83816 1.92528 1.89504 1.96828 1.90372 1.93004 2.13446 2.07678 2.06986 2.14149 2.03694 2.10475 2.16440 2.01502 2.10367 2.09613 2.12056 2.06647 2.07978 2.08337 2.12002 2.18437 2.10961 1.98882 1.92909 1.91754 1.93258 1.89307 1.89713 1.89356 1.95235 1.92071 1.91575 1.89439 1.88507 1.89430 2.08197 2.09564 2.10557 2.08465 2.07897 2.11956 2.10735 2.08220 2.09344 2.09965 2.09160 2.09189 2.11156 2.08488 2.08675 1.86199 1.85022 1.96816 1.85323 1.96649 1.95516 2.09352 2.08949 2.10018 2.09278 2.08852 2.10186 2.82233 -1.33222 0.78528 -0.10558 3.05152 0.05600 -3.08635 -3.13149 0.00935 0.00739 -3.10434 -3.08793 0.08353 1.06909 -3.12557 -1.03423 -1.03146 1.05706 -3.13478 3.10021 -1.09445 0.99689 1.04465 -1.06265 3.13684 3.09447 0.98717 -1.09653 -1.05190 3.12398 1.04028 -3.05770 0.08999 0.01356 -3.12194 1.00973 -2.16031 -2.06180 1.05135 -0.01872 -3.13891 3.05517 -0.06503 3.13994 -0.00821 -0.00086 3.13418 -3.13915 0.00673 0.00170 -3.13561 -3.12461 0.02368 0.00072 -3.13417 3.12524 -0.01535 -0.00143 3.14117 0.00109 -3.13099 3.13678 0.00469 -1.44722 0.66195 2.75032 1.70037 -2.47365 -0.38528 -0.00243 -3.14131 3.13485 -0.00403 0.00229 3.14117 -3.14033 -0.00145 0.00915 -3.12952 3.12920 -0.00946 -0.01086 3.13736 3.12122 -0.01374 0.00579 3.14070 -3.13875 -0.00384 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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-0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00006 -0.00003 -0.00006 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00005 -0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00004 0.00002 -0.00006 -0.00005 0.00014 0.00014 0.00014 0.00014 -0.00003 -0.00006 -0.00003 -0.00005 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00008 -0.00008 -0.00009 -0.00004 -0.00004 -0.00005 -0.00009 -0.00008 -0.00010 0.00003 0.00005 0.00001 0.00003 -0.00014 -0.00011 -0.00011 -0.00009 -0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00006 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 2.56454 2.56320 2.56237 2.75119 2.57815 2.32153 2.67140 2.57032 1.91259 2.87079 2.87868 2.06825 2.65568 2.85142 2.63930 2.64679 2.64575 2.64298 2.64642 2.63502 2.84961 2.03206 2.06739 2.06577 2.06525 2.06320 2.06757 2.06653 2.63082 2.04984 2.62594 2.04759 2.63353 2.04870 2.63277 2.04537 2.04921 2.62901 2.04837 2.04775 2.11474 2.26413 2.00038 2.01786 1.83819 1.92529 1.89506 1.96828 1.90370 1.93001 2.13445 2.07678 2.06986 2.14151 2.03694 2.10473 2.16439 2.01501 2.10368 2.09611 2.12059 2.06646 2.07977 2.08339 2.12000 2.18436 2.10960 1.98883 1.92910 1.91755 1.93258 1.89306 1.89712 1.89355 1.95234 1.92072 1.91576 1.89439 1.88506 1.89430 2.08199 2.09564 2.10554 2.08465 2.07898 2.11956 2.10736 2.08220 2.09343 2.09967 2.09160 2.09188 2.11154 2.08489 2.08676 1.86198 1.85019 1.96815 1.85321 1.96653 1.95517 2.09351 2.08949 2.10018 2.09278 2.08853 2.10186 2.82235 -1.33219 0.78530 -0.10564 3.05147 0.05614 -3.08621 -3.13135 0.00949 0.00737 -3.10439 -3.08795 0.08347 1.06908 -3.12558 -1.03424 -1.03150 1.05703 -3.13482 3.10023 -1.09443 0.99691 1.04457 -1.06272 3.13675 3.09443 0.98714 -1.09658 -1.05199 3.12390 1.04019 -3.05767 0.09004 0.01357 -3.12191 1.00959 -2.16042 -2.06191 1.05127 -0.01872 -3.13891 3.05514 -0.06505 3.13997 -0.00819 -0.00083 3.13419 -3.13916 0.00667 0.00169 -3.13567 -3.12463 0.02368 0.00069 -3.13419 3.12524 -0.01534 -0.00142 3.14119 0.00109 -3.13099 3.13675 0.00467 -1.44729 0.66189 2.75028 1.70032 -2.47368 -0.38530 -0.00244 -3.14132 3.13489 -0.00399 0.00231 3.14119 -3.14032 -0.00144 0.00914 -3.12951 3.12920 -0.00945 -0.01087 3.13735 3.12121 -0.01375 0.00580 3.14071 -3.13875 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000261 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.847030e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 21 21 21 7 10 13 9 13 26 14 15 24 11 13 18 12 16 12 17 19 21 25 27 28 29 30 31 32 20 33 20 34 22 35 23 36 37 23 38 39 1.3571 1.3564 1.3559 1.4559 1.3643 1.2285 1.4136 1.3601 1.0121 1.5192 1.5233 1.0945 1.4053 1.5089 1.3967 1.4006 1.4001 1.3986 1.4004 1.3944 1.5079 1.0753 1.094 1.0932 1.0929 1.0918 1.0941 1.0936 1.3922 1.0847 1.3896 1.0835 1.3936 1.0841 1.3932 1.0824 1.0844 1.3912 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 13 4 4 4 14 14 15 11 11 13 6 6 12 4 4 12 8 8 19 9 9 10 5 5 6 7 7 7 27 27 28 7 7 7 30 30 31 9 9 20 10 10 20 8 8 22 11 11 23 16 16 17 1 1 1 2 2 3 18 18 23 19 19 22 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 10 13 26 26 14 15 24 15 24 24 13 18 18 12 16 16 12 17 17 19 21 21 10 25 25 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 20 33 33 20 34 34 22 35 35 23 36 36 17 37 37 2 3 11 3 11 11 23 38 38 22 39 39 121.1655 129.7252 114.6134 115.6146 105.3188 110.3102 108.5779 112.7744 109.0749 110.5831 122.2954 118.9908 118.5944 122.6984 116.7082 120.5934 124.0108 115.4521 120.5312 120.0996 121.4992 118.4002 119.1625 119.3681 121.4682 125.155 120.8717 113.951 110.5286 109.8672 110.7287 108.4647 108.6973 108.4931 111.8614 110.0487 109.7642 108.5407 108.0064 108.5355 119.2879 120.0716 120.6401 119.4416 119.1163 121.4421 120.7422 119.301 119.9454 120.301 119.84 119.8567 120.9832 119.4547 119.5619 106.6839 106.0098 112.7674 106.1823 112.6715 112.0227 119.9498 119.7187 120.3313 119.9073 119.6636 120.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 10 10 10 7 7 13 13 26 26 9 9 26 26 4 4 4 15 15 15 24 24 24 4 4 4 14 14 14 24 24 24 13 13 18 18 11 11 18 18 11 11 13 13 6 6 16 16 6 6 12 12 4 4 17 17 4 4 12 12 8 8 21 21 8 8 8 19 19 19 9 9 33 33 10 10 34 34 8 8 35 35 11 11 36 36 18 18 38 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 7 7 7 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 14 15 24 12 17 12 16 12 16 5 8 5 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 21 19 21 5 6 5 6 22 35 22 35 10 25 10 25 20 33 20 33 9 25 9 25 20 34 20 34 23 36 23 36 1 2 3 1 2 3 17 37 17 37 16 37 16 37 23 38 23 38 22 39 22 39 19 39 19 161.7073 -76.3309 44.9933 -6.0495 174.8393 3.2086 -176.835 -179.421 0.5354 0.4237 -177.8654 -176.9251 4.7858 61.2542 -179.0821 -59.257 -59.0985 60.5652 -179.6096 177.629 -62.7073 57.1179 59.8543 -60.8851 179.7278 177.3002 56.5608 -62.8263 -60.2696 178.991 59.6039 -175.1932 5.1558 0.7769 -178.8741 57.8533 -123.7764 -118.1322 60.2382 -1.0724 -179.8463 175.0482 -3.7257 179.9054 -0.4702 -0.0494 179.5751 -179.8599 0.3857 0.0974 -179.657 -179.0271 1.3566 0.0413 -179.575 179.063 -0.8794 -0.0817 179.9759 0.0625 -179.3928 179.7242 0.2689 -82.9194 37.9271 157.5816 97.4239 -141.7296 -22.0751 -0.1391 -179.9836 179.6139 -0.2306 0.1314 179.9757 -179.9276 -0.0832 0.5242 -179.3081 179.2902 -0.5422 -0.6223 179.7576 178.8329 -0.7872 0.3316 179.9488 -179.837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0378332704 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 0 307.1826095999998 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7.855114 8.289553 7.528167 5.774023 6.942294 7.371725 0.000000 8.874142 7.571274 9.723366 2.530159 6.318479 5.288296 3.982824 7.650906 3.875987 2.147546 8.673299 3.404114 6.277960 4.654275 4.667614 3.409190 1.083540 8.134890 9.956794 2.162370 8.626756 9.494022 10.326524 4.481289 4.300337 5.752028 4.562976 5.716370 4.611456 4.618228 4.603205 5.728157 4.308970 0.000000 5.256703 4.908655 5.730054 7.171300 3.597853 2.830319 7.345708 2.146628 3.977184 6.103565 3.395958 4.875166 2.677422 8.618657 7.735981 4.621154 6.545812 1.084126 3.865715 5.898840 4.685283 2.150772 3.393150 6.550434 4.850997 2.586537 9.431442 8.996314 8.578158 7.030113 8.637992 8.098029 4.402747 7.586410 0.000000 3.376774 3.860089 2.373807 9.917371 5.141996 5.622544 9.659085 3.405891 6.973329 9.019394 2.148893 7.651164 4.698057 11.053623 9.262988 7.836766 9.707214 3.863890 1.082365 9.170221 2.678361 3.390184 2.148011 8.997608 7.251302 5.470486 11.774571 11.129074 11.446049 8.338961 10.097568 9.267928 7.603702 10.774844 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7.793503 11.379267 4.292403 2.468370 10.229674 2.487414 0.000000 C17H16F3NO2 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5344,-2.5692,.0272;-1.8206,-1.2499,1.6047;-3.8788,-1.9335,1.6031;4.5123,-.1256,-.1979;-.3524,-.7044,-.8999;-.1582,1.336,.1405;4.2055,-1.3983,-.8349;-2.3336,.5786,-.5576;1.2303,1.4662,.3717;3.5202,.7222,.1998;-3.287,-.3041,-.0219;2.1627,.5181,-.0679;-.85,.3248,-.4503;5.4898,-1.8199,-1.5283;3.7364,-2.4097,.2031;1.6476,2.6048,1.0715;3.9443,1.859,.8992;-2.7712,1.6869,-1.286;-4.6464,-.0775,-.2335;3.0039,2.7885,1.3262;-2.8785,-1.5042,.7947;-4.1305,1.9068,-1.5006;-5.0683,1.0225,-.9772;3.4297,-1.2327,-1.5889;1.8198,-.3526,-.5977;-.7191,2.0963,.5033;6.2944,-1.9513,-.7988;5.3364,-2.7686,-2.0494;5.7991,-1.0688,-2.2595;2.8396,-2.0702,.7251;4.5248,-2.582,.9419;3.504,-3.3601,-.2853;.9176,3.3309,1.4129;5.0015,1.9939,1.0944;-2.04,2.3697,-1.7036;-5.3775,-.7545,.1893;3.3301,3.6693,1.8683;-4.4513,2.7663,-2.078;-6.1272,1.1865,-1.1386; 0.4401388 0.1315306 0.1149635 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.20D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 8.18D-07 NBFU= 598 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 -1.43743799e+00 2.00635518e+00 4.01828819e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 7 6 6 6 6 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 0.005202675 0.012084609 -0.010643859 0.012658880 -0.009903047 -0.000443030 -0.010869484 -0.007540412 -0.008690123 0.011549808 -0.000386777 0.000266084 0.009169190 0.011054226 -0.013107989 -0.001251372 -0.002261305 0.001756831 -0.001318412 0.006918253 -0.008506132 0.002305901 0.000806485 -0.000277455 0.003495467 -0.000946917 0.000669744 -0.006139084 -0.003263155 0.005085306 -0.001167910 -0.000053860 0.001124375 -0.001801699 0.004424425 -0.004390260 -0.009367491 -0.006273203 0.007743719 0.003278436 0.002584839 -0.000899517 -0.002757037 -0.002665965 -0.003455908 -0.002395670 -0.002743661 0.003835601 0.004460627 -0.001798789 0.001511736 0.001146932 0.001768579 0.004662047 -0.004511018 -0.000400191 -0.003355740 0.001252562 -0.003189382 0.003747971 -0.005484944 0.003060129 0.012834091 -0.001196069 0.001455401 0.004397740 -0.004880067 0.000286431 0.000497423 -0.000228903 -0.000542933 0.001329097 -0.000325562 -0.000995581 0.000646523 -0.001571896 -0.000720200 0.001343744 0.000384395 -0.002106659 0.000386473 -0.000805196 0.001115791 -0.001902699 -0.000275553 0.000189825 0.002217834 -0.000680686 -0.000035785 0.001754656 0.002005257 -0.000924234 0.000680797 -0.000023666 0.001780030 -0.001435525 -0.001209342 -0.000280177 0.000353103 0.001049497 0.000600669 -0.000909277 0.001290474 -0.000023507 0.000216632 0.000679289 -0.000773423 -0.001852605 0.000412274 -0.001039910 0.001208633 -0.000578781 0.000563823 0.001417484 -0.001501822 0.000175557 0.000182475 0.013107989 0.004388554 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1162.58741068117 -1162.58741261495 -0.000001933772 -1162.58741259158 0.000000023370 -1162.58741264349 -0.000000051915 -1162.58741264425 -0.000000000759 -1162.58741264487 -0.000000000616 -1162.58741264488 -0.000000000009 -1162.58741264498 -0.000000000105 -1162.58741264 8 1.158094585443e+03 -6.560428786017e+03 2.321680660326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245929724 LenY= 4245538474 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) PT245719S 2021-12-24T20:14:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O N C C C C 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 -0.071055 -0.075283 -0.144368 -0.094257 -0.361563 0.061010 -0.104863 0.345743 0.201035 0.072660 -0.338729 0.254387 -0.159652 -0.564123 -0.365595 -0.491710 -0.657066 -0.227082 -0.143214 -0.027937 0.450934 -0.113475 -0.244774 0.171672 0.187677 0.339522 0.159269 0.163176 0.156895 0.156511 0.160138 0.157276 0.145662 0.152906 0.178131 0.171503 0.158153 0.170169 0.170316 -0.00000 -24.72181 -24.72149 -24.71755 -19.15038 -19.11259 -14.36692 -10.44028 -10.30019 -10.24014 -10.23153 -10.22728 -10.21961 -10.21498 -10.19895 -10.19672 -10.19379 -10.19226 -10.18006 -10.17334 -10.17237 -10.16918 -10.15538 -10.15399 -1.32616 -1.23918 -1.23570 -1.06383 -1.06281 -0.95922 -0.89096 -0.85699 -0.80159 -0.79659 -0.78413 -0.75371 -0.74058 -0.71828 -0.68874 -0.67009 -0.64306 -0.64202 -0.62553 -0.60519 -0.60089 -0.59483 -0.58857 -0.56953 -0.54475 -0.53061 -0.49962 -0.49396 -0.49116 -0.48936 -0.48581 -0.47989 -0.47123 -0.45963 -0.45744 -0.44718 -0.44418 -0.43804 -0.43738 -0.43064 -0.42478 -0.42236 -0.42031 -0.39832 -0.39401 -0.39082 -0.38672 -0.38078 -0.37790 -0.37279 -0.37012 -0.36168 -0.35240 -0.33770 -0.32561 -0.30433 -0.29072 -0.28186 -0.27144 -0.24710 -0.22321 -0.05751 -0.04027 -0.02148 -0.00801 0.00210 0.01403 0.01840 0.02159 0.02645 0.02919 0.03407 0.03629 0.04075 0.04440 0.04652 0.05061 0.05551 0.06041 0.06333 0.06631 0.07024 0.07251 0.07718 0.08302 0.08585 0.08914 0.09073 0.09640 0.10027 0.10257 0.10766 0.10963 0.11263 0.11365 0.11651 0.12000 0.12269 0.12477 0.13401 0.13838 0.13969 0.14245 0.14412 0.14831 0.15244 0.15655 0.15777 0.16017 0.16255 0.16571 0.17189 0.17265 0.17531 0.18041 0.18232 0.18499 0.18774 0.19467 0.19718 0.19899 0.20171 0.20302 0.20708 0.20846 0.21193 0.21297 0.21518 0.21715 0.22100 0.22509 0.22720 0.22951 0.23355 0.23503 0.23692 0.23984 0.24339 0.24600 0.24863 0.25267 0.25411 0.25772 0.26159 0.26564 0.26773 0.26945 0.27709 0.27997 0.28240 0.28368 0.28477 0.28945 0.29345 0.29621 0.29924 0.30354 0.30776 0.31043 0.31813 0.32343 0.32831 0.33249 0.33357 0.33629 0.34100 0.34762 0.34997 0.35320 0.35853 0.36208 0.36599 0.37346 0.37446 0.38146 0.38853 0.39147 0.39451 0.39983 0.40561 0.40797 0.41614 0.42552 0.43182 0.43437 0.43932 0.45167 0.46228 0.47204 0.48126 0.48229 0.48607 0.49445 0.50351 0.50715 0.51485 0.51912 0.52048 0.52916 0.53568 0.53584 0.54198 0.54540 0.55223 0.55403 0.56003 0.56137 0.56378 0.58224 0.58918 0.59650 0.60025 0.60493 0.60848 0.62030 0.62098 0.62887 0.63558 0.63719 0.64036 0.64240 0.64757 0.66138 0.66399 0.66949 0.67465 0.67837 0.68260 0.68969 0.69470 0.70390 0.70739 0.71388 0.71672 0.72050 0.72280 0.72714 0.73238 0.74068 0.74363 0.75046 0.75476 0.76141 0.76782 0.77205 0.77733 0.78727 0.79479 0.79911 0.81032 0.82213 0.82460 0.83169 0.84430 0.84733 0.84981 0.85289 0.86409 0.88091 0.89073 0.89756 0.90887 0.92418 0.93247 0.93626 0.93867 0.95269 0.96325 0.96996 0.98353 0.98909 0.99994 1.00128 1.01476 1.02124 1.02813 1.03253 1.04396 1.04751 1.06461 1.07276 1.08093 1.09048 1.10044 1.10471 1.10981 1.11540 1.12517 1.13300 1.15029 1.15960 1.16781 1.19971 1.21199 1.22317 1.25168 1.26058 1.27242 1.29342 1.29819 1.30153 1.31735 1.33524 1.34336 1.36091 1.36757 1.37926 1.39563 1.40563 1.42689 1.43898 1.45051 1.45557 1.45966 1.46179 1.46801 1.47440 1.48013 1.48670 1.49591 1.50059 1.50637 1.50931 1.51380 1.52068 1.52415 1.53911 1.54587 1.55414 1.56043 1.56323 1.56518 1.56780 1.57428 1.57490 1.58787 1.59234 1.59649 1.60533 1.61674 1.61811 1.63591 1.64419 1.65234 1.66970 1.67231 1.67593 1.68584 1.69326 1.69879 1.71897 1.73683 1.74248 1.74489 1.74998 1.75926 1.76287 1.77125 1.79322 1.79944 1.80836 1.81479 1.81800 1.83099 1.83438 1.86099 1.88199 1.89001 1.89671 1.89858 1.90876 1.91450 1.92123 1.92873 1.93651 1.95286 1.95505 1.96231 1.96511 1.96955 1.98437 1.99307 2.00017 2.01677 2.01852 2.03516 2.03791 2.04606 2.04962 2.05520 2.06905 2.07596 2.08200 2.09227 2.09980 2.13065 2.15728 2.17057 2.17973 2.19733 2.20537 2.23512 2.25358 2.25447 2.28774 2.29233 2.29695 2.34018 2.34482 2.35593 2.37597 2.38673 2.38947 2.40012 2.41760 2.42886 2.44493 2.46629 2.48780 2.50141 2.51005 2.52060 2.54113 2.54621 2.55531 2.58086 2.59000 2.59394 2.61191 2.61409 2.62576 2.64550 2.66135 2.67947 2.68425 2.69286 2.70026 2.70532 2.71774 2.72638 2.73175 2.74682 2.75062 2.76131 2.76396 2.76870 2.78327 2.78863 2.79620 2.79677 2.80524 2.81616 2.82802 2.83307 2.84307 2.85556 2.86478 2.88508 2.89039 2.89606 2.89938 2.92382 2.93213 2.94079 2.94947 2.96176 2.98012 3.00846 3.02090 3.02938 3.04058 3.04971 3.08522 3.09409 3.11799 3.12930 3.16515 3.17485 3.22196 3.23284 3.24161 3.25290 3.31986 3.33111 3.35999 3.37846 3.38645 3.40484 3.41902 3.44065 3.48966 3.51547 3.52423 3.52948 3.56705 3.61725 3.64177 3.67692 3.70414 3.71344 3.74606 3.75806 3.76825 3.77655 3.79264 3.79477 3.79909 3.80950 3.84618 3.85854 3.90933 3.91336 3.91853 3.94237 3.95827 3.99889 4.02355 4.02638 4.03265 4.08266 4.10712 4.14327 4.16217 4.16918 4.17426 4.19544 4.20643 4.22135 4.29097 4.35005 4.69197 4.82909 4.84704 4.85984 4.92067 4.93387 5.08530 5.10680 5.13871 5.30166 5.39129 5.80061 5.83430 6.32667 6.36017 6.37650 6.39300 6.40016 6.46472 6.48102 6.73888 6.74471 23.48352 23.60826 23.64496 23.81473 23.86380 23.92542 23.94200 23.95267 23.96283 23.97384 23.98715 24.05873 24.06949 24.07612 24.09834 24.17481 24.18870 35.63342 49.98077 50.02509 66.76240 66.76894 66.82241 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 F F F O O N C C C C 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 -0.081597 -0.085096 -0.146872 -0.109100 -0.362864 0.038976 -0.094333 0.276163 0.174923 -0.037040 -0.304054 0.340588 -0.127022 -0.561768 -0.358614 -0.428373 -0.627323 -0.219964 -0.122616 -0.048481 0.401447 -0.079912 -0.263414 0.171026 0.185622 0.345953 0.160340 0.164323 0.158121 0.157378 0.161381 0.157550 0.147556 0.154996 0.179819 0.174867 0.161087 0.172978 0.173349 -0.00000 -1.41402723e+00 2.19690854e+00 -3.75292565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5941 5.5840 -0.9539 6.7088 -114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423 10.2649 0.9076 -11.1725 -18.9804 4.9928 1.7423 -184.8891 -3.2764 8.8230 5.0243 0.9819 -34.1293 -4.1896 0.0971 6.7743 31.3780 -8491.4736 -2172.0245 -890.6669 -144.6909 103.3866 5.9936 16.1214 -84.5497 -40.5183 -1786.1880 -1665.1931 -477.6416 -2.1006 54.3219 -17.1006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1162.5874126 4.534E-9 5.782E-6 8.1302546,-7.4408385,-0.6894161,-1.7530335,-14.4778176,-2.187834 C01 [X(C17H16F3N1O2)] -1.4612267 0.0401539 2.1977099 -0.000001437 0.000003021 0.000000625 -0.000013996 0.000013619 -0.000008853 -0.000010139 -0.000005308 -0.000011125 0.000000436 0.000010803 -0.000013571 -0.000003836 0.000000012 0.000004248 -0.000010914 -0.000004513 0.000002164 0.000006521 -0.000008437 0.000017811 0.000003723 -0.000000914 0.000001137 0.000006309 -0.000005172 0.000001630 -0.000005947 -0.000004898 0.000001801 0.000010569 0.000001314 -0.000008072 0.000001532 0.000004001 -0.000003223 -0.000004969 0.000004074 -0.000003987 -0.000001138 0.000004975 -0.000001644 -0.000000075 0.000005179 -0.000005092 0.000001274 -0.000002962 -0.000007854 0.000001174 -0.000001203 -0.000003183 -0.000005748 -0.000000916 0.000003490 -0.000008534 0.000002893 0.000009134 0.000003642 -0.000007803 0.000000715 0.000023484 -0.000009367 0.000016954 0.000005268 -0.000004232 0.000006578 -0.000001660 -0.000004564 -0.000002913 -0.000001669 0.000001648 0.000000095 0.000004088 0.000001175 0.000000292 -0.000000114 -0.000001299 0.000000955 -0.000000495 0.000005361 -0.000000200 0.000000556 0.000004471 0.000001097 -0.000000122 0.000002811 0.000000748 -0.000001363 0.000003415 -0.000001450 -0.000002069 0.000005670 -0.000001920 -0.000002381 0.000003718 -0.000000543 0.000006930 -0.000000373 -0.000003889 0.000000021 -0.000001619 -0.000002691 0.000000219 -0.000003760 0.000004390 -0.000000765 0.000000808 0.000002827 0.000001722 -0.000004226 -0.000003555 0.000000178 -0.000004596 0.000003503 -0.000000277 -0.000002807 0.000003572 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4148,.4986,-2.5747;-1.8015,-1.3178,-1.5436;-3.8375,-1.1052,-2.2599;4.5617,-.0209,.0206;-.2532,.9838,-.5279;-.1588,-.4101,1.2974;4.3169,.8449,-1.124;-2.2825,.5055,.6304;1.2153,-.7209,1.4141;3.5308,-.5193,.7621;-3.2301,.1771,-.354;2.1912,-.1608,.58;-.7975,.3805,.3935;5.6389,1.5456,-1.3872;3.8371,.0245,-2.3145;1.572,-1.6293,2.4179;3.8942,-1.4273,1.7644;-2.7232,1.0437,1.8415;-4.5863,.4041,-.1226;2.9114,-1.9714,2.5823;-2.8192,-.4302,-1.6717;-4.0789,1.2748,2.0669;-5.0104,.9581,1.0833;3.5666,1.5905,-.8431;1.8945,.5297,-.1891;-.7551,-.8774,1.9685;6.4178,.8167,-1.6296;5.5334,2.2331,-2.2306;5.9546,2.1176,-.5111;2.9112,-.51,-2.0932;4.6007,-.7056,-2.5991;3.6514,.6837,-3.1671;.8086,-2.0622,3.0555;4.9387,-1.6892,1.8851;-1.9963,1.3012,2.6035;-5.3134,.1405,-.8798;3.1906,-2.675,3.3588;-4.4016,1.7037,3.0087;-6.0666,1.1338,1.2507; Gaussian 16 GINC-CIBELES2-322 APULGAR Optimization flutolanil CONF11 octanol EM64L-G16RevC.01 111 C1[X(C17H16F3NO2)] 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4148,.4986,-2.5747;-1.8015,-1.3178,-1.5436;-3.8375,-1.1052,-2.2599;4.5617,-.0209,.0206;-.2532,.9838,-.5279;-.1588,-.4101,1.2974;4.3169,.8449,-1.124;-2.2825,.5055,.6304;1.2153,-.7209,1.4141;3.5308,-.5193,.7621;-3.2301,.1771,-.354;2.1912,-.1608,.58;-.7975,.3805,.3935;5.6389,1.5456,-1.3872;3.8371,.0245,-2.3145;1.572,-1.6293,2.4179;3.8942,-1.4273,1.7644;-2.7232,1.0437,1.8415;-4.5863,.4041,-.1226;2.9114,-1.9714,2.5823;-2.8192,-.4302,-1.6717;-4.0789,1.2748,2.0669;-5.0104,.9581,1.0833;3.5666,1.5905,-.8431;1.8945,.5297,-.1891;-.7551,-.8774,1.9685;6.4178,.8167,-1.6296;5.5334,2.2331,-2.2306;5.9546,2.1176,-.5111;2.9112,-.51,-2.0932;4.6007,-.7056,-2.5991;3.6515,.6837,-3.1671;.8086,-2.0622,3.0555;4.9387,-1.6892,1.8851;-1.9963,1.3012,2.6035;-5.3134,.1405,-.8798;3.1906,-2.675,3.3588;-4.4016,1.7037,3.0087;-6.0666,1.1338,1.2507; Optimization flutolanil CONF11 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 19 19 19 16 16 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/flutolanil/octanol/CONF11/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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 21 21 21 7 10 13 9 13 26 14 15 24 11 13 18 12 16 12 17 19 21 25 27 28 29 30 31 32 20 33 20 34 22 35 23 36 37 23 38 39 1.3571 1.3564 1.3559 1.4559 1.3643 1.2285 1.4136 1.3601 1.0121 1.5192 1.5233 1.0945 1.4053 1.5089 1.3967 1.4006 1.4001 1.3986 1.4004 1.3944 1.5079 1.0753 1.094 1.0932 1.0929 1.0918 1.0941 1.0936 1.3922 1.0847 1.3896 1.0835 1.3936 1.0841 1.3932 1.0824 1.0844 1.3912 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 9 13 4 4 4 14 14 15 11 11 13 6 6 12 4 4 12 8 8 19 9 9 10 5 5 6 7 7 7 27 27 28 7 7 7 30 30 31 9 9 20 10 10 20 8 8 22 11 11 23 16 16 17 1 1 1 2 2 3 18 18 23 19 19 22 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 10 13 26 26 14 15 24 15 24 24 13 18 18 12 16 16 12 17 17 19 21 21 10 25 25 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 20 33 33 20 34 34 22 35 35 23 36 36 17 37 37 2 3 11 3 11 11 23 38 38 22 39 39 121.1655 129.7252 114.6134 115.6146 105.3188 110.3102 108.5779 112.7744 109.0749 110.5831 122.2954 118.9908 118.5944 122.6984 116.7082 120.5934 124.0108 115.4521 120.5312 120.0996 121.4992 118.4002 119.1625 119.3681 121.4682 125.155 120.8717 113.951 110.5286 109.8672 110.7287 108.4647 108.6973 108.4931 111.8614 110.0487 109.7642 108.5407 108.0064 108.5355 119.2879 120.0716 120.6401 119.4416 119.1163 121.4421 120.7422 119.301 119.9454 120.301 119.84 119.8567 120.9832 119.4547 119.5619 106.6839 106.0098 112.7674 106.1823 112.6715 112.0227 119.9498 119.7187 120.3313 119.9073 119.6636 120.428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D86 D87 D88 D89 10 10 10 7 7 13 13 26 26 9 9 26 26 4 4 4 15 15 15 24 24 24 4 4 4 14 14 14 24 24 24 13 13 18 18 11 11 18 18 11 11 13 13 6 6 16 16 6 6 12 12 4 4 17 17 4 4 12 12 8 8 21 21 8 8 8 19 19 19 9 9 33 33 10 10 34 34 8 8 35 35 11 11 36 36 18 18 38 38 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 7 7 7 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 14 15 24 12 17 12 16 12 16 5 8 5 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 21 19 21 5 6 5 6 22 35 22 35 10 25 10 25 20 33 20 33 9 25 9 25 20 34 20 34 23 36 23 36 1 2 3 1 2 3 17 37 17 37 16 37 16 37 23 38 23 38 22 39 22 39 19 39 19 39 161.7073 -76.3309 44.9933 -6.0495 174.8393 3.2086 -176.835 -179.421 0.5354 0.4237 -177.8654 -176.9251 4.7858 61.2542 -179.0821 -59.257 -59.0985 60.5652 -179.6096 177.629 -62.7073 57.1179 59.8543 -60.8851 179.7278 177.3002 56.5608 -62.8263 -60.2696 178.991 59.6039 -175.1932 5.1558 0.7769 -178.8741 57.8533 -123.7764 -118.1322 60.2382 -1.0724 -179.8463 175.0482 -3.7257 179.9054 -0.4702 -0.0494 179.5751 -179.8599 0.3857 0.0974 -179.657 -179.0271 1.3566 0.0413 -179.575 179.063 -0.8794 -0.0817 179.9759 0.0625 -179.3928 179.7242 0.2689 -82.9194 37.9271 157.5816 97.4239 -141.7296 -22.0751 -0.1391 -179.9836 179.6139 -0.2306 0.1314 179.9757 -179.9276 -0.0832 0.5242 -179.3081 179.2902 -0.5422 -0.6223 179.7576 178.8329 -0.7872 0.3316 179.9488 -179.837 -0.2199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00232 0.00298 0.00325 0.00402 0.00614 0.00867 0.01516 0.01593 0.01669 0.01709 0.01736 0.01769 0.01848 0.02089 0.02162 0.02187 0.02293 0.02378 0.02572 0.02604 0.02655 0.02771 0.02845 0.02899 0.03056 0.03410 0.03943 0.04339 0.04406 0.04489 0.04631 0.05068 0.05860 0.06978 0.10832 0.11014 0.11476 0.11587 0.11833 0.11894 0.12185 0.12246 0.12284 0.12425 0.12443 0.12686 0.12736 0.14042 0.14182 0.14710 0.15014 0.17210 0.17639 0.18125 0.18773 0.18887 0.19258 0.19344 0.19410 0.19470 0.19975 0.21344 0.21576 0.21977 0.23522 0.23674 0.23965 0.26413 0.26557 0.28247 0.29056 0.30104 0.31454 0.31717 0.32155 0.33223 0.33362 0.33392 0.33579 0.33738 0.33938 0.34220 0.34489 0.34548 0.34654 0.35397 0.35639 0.35796 0.35848 0.35949 0.36087 0.36232 0.36419 0.39002 0.39147 0.41399 0.42567 0.44125 0.45493 0.45729 0.46200 0.46359 0.46529 0.48361 0.49280 0.50370 0.50932 0.55310 0.56320 0.75848 Angle between quadratic step and forces= 69.32 degrees. 1 2 0.00011738 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 D86 D87 D88 D89 2.56454 2.56324 2.56234 2.75124 2.57814 2.32154 2.67137 2.57031 1.91259 2.87078 2.87866 2.06825 2.65567 2.85143 2.63929 2.64679 2.64574 2.64297 2.64642 2.63500 2.84959 2.03206 2.06739 2.06577 2.06525 2.06320 2.06758 2.06653 2.63082 2.04985 2.62594 2.04759 2.63354 2.04870 2.63277 2.04537 2.04921 2.62901 2.04837 2.04775 2.11474 2.26413 2.00038 2.01786 1.83816 1.92528 1.89504 1.96828 1.90372 1.93004 2.13446 2.07678 2.06986 2.14149 2.03694 2.10475 2.16440 2.01502 2.10367 2.09613 2.12056 2.06647 2.07978 2.08337 2.12002 2.18437 2.10961 1.98882 1.92909 1.91754 1.93258 1.89307 1.89713 1.89356 1.95235 1.92071 1.91575 1.89439 1.88507 1.89430 2.08197 2.09564 2.10557 2.08465 2.07897 2.11956 2.10735 2.08220 2.09344 2.09965 2.09160 2.09189 2.11156 2.08488 2.08675 1.86199 1.85022 1.96816 1.85323 1.96649 1.95516 2.09352 2.08949 2.10018 2.09278 2.08852 2.10186 2.82233 -1.33222 0.78528 -0.10558 3.05152 0.05600 -3.08635 -3.13149 0.00935 0.00739 -3.10434 -3.08793 0.08353 1.06909 -3.12557 -1.03423 -1.03146 1.05706 -3.13478 3.10021 -1.09445 0.99689 1.04465 -1.06265 3.13684 3.09447 0.98717 -1.09653 -1.05190 3.12398 1.04028 -3.05770 0.08999 0.01356 -3.12194 1.00973 -2.16031 -2.06180 1.05135 -0.01872 -3.13891 3.05517 -0.06503 3.13994 -0.00821 -0.00086 3.13418 -3.13915 0.00673 0.00170 -3.13561 -3.12461 0.02368 0.00072 -3.13417 3.12524 -0.01535 -0.00143 3.14117 0.00109 -3.13099 3.13678 0.00469 -1.44722 0.66195 2.75032 1.70037 -2.47365 -0.38528 -0.00243 -3.14131 3.13485 -0.00403 0.00229 3.14117 -3.14033 -0.00145 0.00915 -3.12952 3.12920 -0.00946 -0.01086 3.13736 3.12122 -0.01374 0.00579 3.14070 -3.13875 -0.00384 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00007 -0.00007 0.00003 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00005 0.00007 0.00004 -0.00010 -0.00008 0.00013 0.00014 0.00010 0.00011 -0.00011 -0.00013 -0.00007 -0.00009 -0.00010 -0.00011 -0.00010 -0.00014 -0.00015 -0.00014 -0.00007 -0.00008 -0.00007 -0.00009 -0.00008 -0.00010 -0.00004 -0.00003 -0.00005 -0.00009 -0.00008 -0.00011 0.00002 0.00003 0.00000 0.00001 -0.00010 -0.00007 -0.00008 -0.00005 0.00000 -0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00004 0.00003 -0.00003 -0.00009 -0.00002 -0.00008 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00013 -0.00010 -0.00006 -0.00012 -0.00009 -0.00005 -0.00001 -0.00002 0.00006 0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00007 -0.00007 0.00003 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00005 0.00007 0.00004 -0.00010 -0.00008 0.00013 0.00014 0.00010 0.00011 -0.00011 -0.00013 -0.00007 -0.00009 -0.00010 -0.00011 -0.00010 -0.00014 -0.00015 -0.00014 -0.00007 -0.00008 -0.00007 -0.00009 -0.00008 -0.00010 -0.00004 -0.00003 -0.00005 -0.00009 -0.00008 -0.00011 0.00002 0.00003 0.00000 0.00001 -0.00010 -0.00007 -0.00008 -0.00005 0.00000 -0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00004 0.00003 -0.00003 -0.00009 -0.00002 -0.00008 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00013 -0.00010 -0.00006 -0.00012 -0.00009 -0.00005 -0.00001 -0.00002 0.00006 0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 2.56455 2.56315 2.56241 2.75117 2.57817 2.32153 2.67141 2.57033 1.91259 2.87079 2.87869 2.06826 2.65568 2.85142 2.63931 2.64680 2.64574 2.64298 2.64642 2.63503 2.84960 2.03206 2.06739 2.06577 2.06525 2.06321 2.06757 2.06653 2.63082 2.04984 2.62594 2.04759 2.63352 2.04870 2.63276 2.04537 2.04921 2.62902 2.04837 2.04775 2.11474 2.26411 2.00038 2.01787 1.83820 1.92529 1.89506 1.96828 1.90370 1.93000 2.13444 2.07678 2.06988 2.14152 2.03694 2.10473 2.16438 2.01501 2.10369 2.09611 2.12059 2.06646 2.07977 2.08341 2.11999 2.18436 2.10960 1.98884 1.92909 1.91756 1.93259 1.89306 1.89712 1.89356 1.95234 1.92072 1.91577 1.89439 1.88505 1.89431 2.08200 2.09564 2.10553 2.08464 2.07898 2.11956 2.10736 2.08220 2.09343 2.09966 2.09160 2.09188 2.11153 2.08488 2.08677 1.86199 1.85019 1.96813 1.85322 1.96655 1.95516 2.09351 2.08949 2.10018 2.09278 2.08853 2.10186 2.82237 -1.33216 0.78532 -0.10568 3.05144 0.05613 -3.08621 -3.13139 0.00945 0.00729 -3.10447 -3.08800 0.08343 1.06898 -3.12568 -1.03433 -1.03161 1.05691 -3.13492 3.10014 -1.09453 0.99682 1.04457 -1.06272 3.13674 3.09444 0.98715 -1.09657 -1.05200 3.12390 1.04018 -3.05768 0.09002 0.01356 -3.12193 1.00963 -2.16038 -2.06187 1.05130 -0.01871 -3.13891 3.05515 -0.06505 3.13999 -0.00817 -0.00083 3.13421 -3.13918 0.00664 0.00168 -3.13569 -3.12461 0.02368 0.00070 -3.13420 3.12522 -0.01535 -0.00143 3.14119 0.00109 -3.13100 3.13677 0.00468 -1.44735 0.66186 2.75025 1.70025 -2.47374 -0.38534 -0.00244 -3.14132 3.13491 -0.00398 0.00231 3.14120 -3.14033 -0.00144 0.00914 -3.12951 3.12920 -0.00945 -0.01087 3.13736 3.12122 -0.01374 0.00580 3.14071 -3.13875 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000411 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.744810e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 21 21 21 7 10 13 9 13 26 14 15 24 11 13 18 12 16 12 17 19 21 25 27 28 29 30 31 32 20 33 20 34 22 35 23 36 37 23 38 39 1.3571 1.3564 1.3559 1.4559 1.3643 1.2285 1.4136 1.3601 1.0121 1.5192 1.5233 1.0945 1.4053 1.5089 1.3967 1.4006 1.4001 1.3986 1.4004 1.3944 1.5079 1.0753 1.094 1.0932 1.0929 1.0918 1.0941 1.0936 1.3922 1.0847 1.3896 1.0835 1.3936 1.0841 1.3932 1.0824 1.0844 1.3912 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 13 4 4 4 14 14 15 11 11 13 6 6 12 4 4 12 8 8 19 9 9 10 5 5 6 7 7 7 27 27 28 7 7 7 30 30 31 9 9 20 10 10 20 8 8 22 11 11 23 16 16 17 1 1 1 2 2 3 18 18 23 19 19 22 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 10 13 26 26 14 15 24 15 24 24 13 18 18 12 16 16 12 17 17 19 21 21 10 25 25 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 20 33 33 20 34 34 22 35 35 23 36 36 17 37 37 2 3 11 3 11 11 23 38 38 22 39 39 121.1655 129.7252 114.6134 115.6146 105.3188 110.3102 108.5779 112.7744 109.0749 110.5831 122.2954 118.9908 118.5944 122.6984 116.7082 120.5934 124.0108 115.4521 120.5312 120.0996 121.4992 118.4002 119.1625 119.3681 121.4682 125.155 120.8717 113.951 110.5286 109.8672 110.7287 108.4647 108.6973 108.4931 111.8614 110.0487 109.7642 108.5407 108.0064 108.5355 119.2879 120.0716 120.6401 119.4416 119.1163 121.4421 120.7422 119.301 119.9454 120.301 119.84 119.8567 120.9832 119.4547 119.5619 106.6839 106.0098 112.7674 106.1823 112.6715 112.0227 119.9498 119.7187 120.3313 119.9073 119.6636 120.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 10 10 10 7 7 13 13 26 26 9 9 26 26 4 4 4 15 15 15 24 24 24 4 4 4 14 14 14 24 24 24 13 13 18 18 11 11 18 18 11 11 13 13 6 6 16 16 6 6 12 12 4 4 17 17 4 4 12 12 8 8 21 21 8 8 8 19 19 19 9 9 33 33 10 10 34 34 8 8 35 35 11 11 36 36 18 18 38 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 7 7 7 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 14 15 24 12 17 12 16 12 16 5 8 5 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 21 19 21 5 6 5 6 22 35 22 35 10 25 10 25 20 33 20 33 9 25 9 25 20 34 20 34 23 36 23 36 1 2 3 1 2 3 17 37 17 37 16 37 16 37 23 38 23 38 22 39 22 39 19 39 19 161.7073 -76.3309 44.9933 -6.0495 174.8393 3.2086 -176.835 -179.421 0.5354 0.4237 -177.8654 -176.9251 4.7858 61.2542 -179.0821 -59.257 -59.0985 60.5652 -179.6096 177.629 -62.7073 57.1179 59.8543 -60.8851 179.7278 177.3002 56.5608 -62.8263 -60.2696 178.991 59.6039 -175.1932 5.1558 0.7769 -178.8741 57.8533 -123.7764 -118.1322 60.2382 -1.0724 -179.8463 175.0482 -3.7257 179.9054 -0.4702 -0.0494 179.5751 -179.8599 0.3857 0.0974 -179.657 -179.0271 1.3566 0.0413 -179.575 179.063 -0.8794 -0.0817 179.9759 0.0625 -179.3928 179.7242 0.2689 -82.9194 37.9271 157.5816 97.4239 -141.7296 -22.0751 -0.1391 -179.9836 179.6139 -0.2306 0.1314 179.9757 -179.9276 -0.0832 0.5242 -179.3081 179.2902 -0.5422 -0.6223 179.7576 178.8329 -0.7872 0.3316 179.9488 -179.837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 625 A 602 A 602 956 625 84 84 1918.1026615832 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0376882210 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.176808 0.000000 2.166859 2.168767 0.000000 7.461748 6.679781 8.770610 0.000000 3.016219 2.953994 4.495685 4.949123 0.000000 4.572618 3.404970 5.164403 4.905627 2.298580 0.000000 6.894970 6.502946 8.460945 1.455892 4.610924 5.241205 0.000000 3.207872 2.877796 3.656030 6.891461 2.385035 2.406897 6.837046 0.000000 5.529506 4.266770 6.259158 3.691943 2.972135 1.413629 4.302738 3.788473 0.000000 6.893502 5.864023 7.985430 1.364293 4.271037 3.729766 2.456979 5.904332 2.413902 0.000000 2.387359 2.385477 2.376094 7.803344 3.089149 3.536244 7.615519 1.405320 4.867670 6.887656 0.000000 5.621617 4.667985 6.730717 2.439666 2.917640 2.469674 2.904097 4.523305 1.400618 1.398601 5.511545 0.000000 3.382328 2.764884 4.299981 5.387195 1.228505 1.360150 5.355002 1.508914 2.511181 4.436156 2.552970 3.043069 0.000000 8.207794 7.973864 9.878747 2.365601 5.980831 6.681665 1.519151 8.240155 5.705441 3.650743 9.033184 4.320666 6.779041 0.000000 6.275268 5.847230 7.757495 2.445349 4.565403 5.403896 1.523323 6.808317 4.618637 3.139308 7.335672 3.334903 5.379592 2.533766 0.000000 6.734160 5.212581 7.170734 4.156095 4.340198 2.395329 5.118780 4.754914 1.400068 2.794742 5.831527 2.432685 3.708373 6.410857 5.501087 0.000000 7.895671 6.587617 8.722338 2.337662 5.316903 4.204756 3.699300 6.570658 2.792583 1.400426 7.603835 2.430490 5.211552 4.670665 4.329993 2.420918 0.000000 4.460377 4.229034 4.762471 7.584188 3.423216 2.997647 7.641812 1.396653 4.336886 6.536090 2.414152 5.214774 2.498944 8.977787 7.832559 5.091782 7.064210 0.000000 3.276764 3.569165 2.721608 9.158987 4.390413 4.720361 8.970158 2.425835 6.106153 8.217133 1.394382 6.837166 3.823807 10.366062 8.712168 6.965105 8.878847 2.781615 0.000000 7.814369 6.297756 8.351358 3.618109 5.331154 3.676246 4.862513 6.076279 2.409430 2.409403 7.138359 2.793963 4.906972 5.963718 5.368374 1.392170 1.389588 6.433437 8.317113 0.000000 1.357095 1.356409 1.355932 7.583522 3.145185 3.986720 7.269817 2.542293 5.087619 6.800985 1.507940 5.499738 3.001618 8.690442 6.702736 6.119251 7.607346 3.811030 2.493659 7.301482 0.000000 4.991653 4.994361 4.944139 8.973715 4.631833 4.335711 8.992062 2.425422 5.695422 7.926453 2.790417 6.602005 3.790465 10.316961 9.133665 6.363150 8.424041 1.393607 2.410247 7.724523 4.297802 0.000000 4.508855 4.730486 4.100079 9.680637 5.022753 5.045435 9.585662 2.802119 6.456662 8.673992 2.417774 7.305421 4.307927 10.947889 9.523454 7.197512 9.243801 2.411113 1.393205 8.578161 3.784052 1.391210 0.000000 6.322017 6.145331 8.005912 2.081539 3.880478 4.739437 1.094472 6.128607 3.995696 2.651292 6.959274 2.642692 4.694523 2.142994 2.165795 4.997979 4.001710 6.860562 8.270149 4.984954 6.748946 8.186665 8.813412 0.000000 4.925659 4.348324 6.310046 2.731544 2.221156 2.703472 2.615649 4.256662 2.143666 2.163932 5.139332 1.075322 2.758365 4.060539 2.923403 3.400269 3.412499 5.070580 6.482300 3.869143 5.033721 6.428575 7.034255 2.085414 0.000000 5.028771 3.690981 5.237595 5.726868 3.154009 1.012098 6.185101 2.456737 2.052917 4.466790 3.554085 3.335003 2.016087 7.616743 6.343972 2.486506 4.686222 2.753254 4.548885 3.875181 4.208466 3.960982 4.718101 5.715982 3.695324 0.000000 8.888763 8.492428 10.452895 2.621060 6.763470 7.302382 2.161093 8.994454 6.220519 3.980072 9.752890 4.868530 7.506324 1.094017 2.785114 6.771160 4.787919 9.780555 11.114484 6.148952 9.320939 11.138068 11.746741 3.057300 4.755871 8.201710 0.000000 8.142576 8.178150 9.947837 3.330534 6.159956 7.199620 2.152104 8.500493 6.376188 4.532446 9.194990 4.980031 7.099224 1.093160 2.786136 7.226361 5.660915 9.282701 10.497478 6.907764 8.784784 10.572811 11.125685 2.491317 4.506809 8.176392 1.774663 0.000000 8.770807 8.545484 10.456116 2.606901 6.310533 6.858107 2.162749 8.470646 5.850158 3.801282 9.388776 4.532649 7.030450 1.092883 3.480958 6.467332 4.689321 9.054998 10.686309 5.962435 9.209698 10.393694 11.140891 2.467952 4.371497 7.754946 1.777029 1.774059 0.000000 5.441972 4.812891 6.776903 2.726104 3.833375 4.575032 2.179710 5.951726 3.901467 2.921785 6.419641 2.790402 4.553146 3.487727 1.091800 4.837010 4.085259 7.045706 7.805787 4.898589 5.746414 8.327869 8.660111 2.530693 2.395836 5.483962 3.777815 3.797338 4.320850 0.000000 7.118161 6.517479 8.454473 2.707955 5.541158 6.158183 2.158784 7.699009 5.250426 3.532335 8.193966 4.026084 6.267092 2.759400 1.094116 5.932738 4.478907 8.741794 9.579417 5.594935 7.482738 10.051366 10.426058 3.070021 3.828520 7.041122 2.561100 3.105099 3.763367 1.774486 0.000000 6.097921 6.031275 7.752881 3.389137 4.722478 5.970432 2.154761 7.047285 5.375377 4.111026 7.451541 4.109287 5.706423 2.803696 1.093560 6.392701 5.369845 8.114912 8.786758 6.375954 6.733979 9.354308 9.652450 2.496129 3.461074 6.944702 3.167713 2.611465 3.796704 1.768065 1.775857 0.000000 6.974744 5.340241 7.124293 5.240612 4.821401 2.599251 6.182885 4.693443 2.158432 3.879464 5.740219 3.413946 3.953775 7.489049 6.508709 1.084736 3.404603 4.857394 6.729552 2.157324 6.178214 6.000031 6.846363 6.012286 4.292359 2.242864 7.855114 8.289553 7.528167 5.774023 6.942294 7.371725 0.000000 8.874142 7.571274 9.723366 2.530159 6.318479 5.288296 3.982824 7.650906 3.875987 2.147546 8.673299 3.404114 6.277960 4.654275 4.667614 3.409190 1.083540 8.134890 9.956794 2.162370 8.626756 9.494022 10.326524 4.481289 4.300337 5.752028 4.562976 5.716370 4.611456 4.618228 4.603205 5.728157 4.308970 0.000000 5.256703 4.908655 5.730054 7.171300 3.597853 2.830319 7.345708 2.146628 3.977184 6.103565 3.395958 4.875166 2.677422 8.618657 7.735981 4.621154 6.545812 1.084126 3.865715 5.898840 4.685283 2.150772 3.393150 6.550434 4.850997 2.586537 9.431442 8.996314 8.578158 7.030113 8.637992 8.098029 4.402747 7.586410 0.000000 3.376774 3.860089 2.373807 9.917371 5.141996 5.622544 9.659085 3.405891 6.973329 9.019394 2.148893 7.651164 4.698057 11.053623 9.262988 7.836766 9.707214 3.863890 1.082365 9.170221 2.678361 3.390184 2.148011 8.997608 7.251302 5.470486 11.774571 11.129074 11.446049 8.338961 10.097568 9.267928 7.603702 10.774844 4.948009 0.000000 8.757808 7.127193 9.133945 4.479724 6.352392 4.538474 5.809800 6.893060 3.391520 3.391934 7.946401 3.878358 5.833885 6.806776 6.315974 2.144470 2.143299 7.148781 9.059847 1.084395 8.152483 8.373549 9.253921 5.999283 4.953523 4.553382 6.891419 7.798681 6.751651 5.872786 6.431456 7.353920 2.478259 2.489874 6.579151 9.910122 0.000000 6.047636 6.050821 5.997197 9.604399 5.498612 5.039611 9.686556 3.403311 6.322243 8.538794 3.874349 7.269099 4.645334 10.961739 9.951499 6.865944 8.953897 2.148216 3.395227 8.195608 5.381744 1.083952 2.152556 8.851031 7.158554 4.587019 11.805130 11.244338 10.945865 9.187270 10.876281 10.199621 6.428812 10.000789 2.472152 4.288903 8.771385 0.000000 5.326606 5.657624 4.722988 10.761378 6.081206 6.106339 10.655486 3.885723 7.516114 9.750888 3.396464 8.385492 5.391193 12.006036 10.584138 8.206341 10.297606 3.396308 2.146996 9.592655 4.640233 2.153304 1.083624 9.868629 8.112721 5.724627 12.816285 12.160908 12.189374 9.720246 11.488914 10.684536 7.793503 11.379267 4.292403 2.468370 10.229674 2.487414 0.000000 C17H16F3NO2 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5344,-2.5692,.0272;-1.8206,-1.2499,1.6047;-3.8788,-1.9335,1.6031;4.5123,-.1256,-.1979;-.3524,-.7044,-.8999;-.1582,1.336,.1405;4.2055,-1.3983,-.8349;-2.3336,.5786,-.5576;1.2303,1.4662,.3717;3.5202,.7222,.1998;-3.287,-.3041,-.0219;2.1627,.5181,-.0679;-.85,.3248,-.4503;5.4898,-1.8199,-1.5283;3.7364,-2.4097,.2031;1.6476,2.6048,1.0715;3.9443,1.859,.8992;-2.7712,1.6869,-1.286;-4.6464,-.0775,-.2335;3.0039,2.7885,1.3262;-2.8785,-1.5042,.7947;-4.1305,1.9068,-1.5006;-5.0683,1.0225,-.9772;3.4297,-1.2327,-1.5889;1.8198,-.3526,-.5977;-.7191,2.0963,.5033;6.2944,-1.9513,-.7988;5.3364,-2.7686,-2.0494;5.7991,-1.0688,-2.2595;2.8396,-2.0702,.7251;4.5248,-2.582,.9419;3.504,-3.3601,-.2853;.9176,3.3309,1.4129;5.0015,1.9939,1.0944;-2.04,2.3697,-1.7036;-5.3775,-.7545,.1893;3.3301,3.6693,1.8683;-4.4513,2.7663,-2.078;-6.1272,1.1865,-1.1386; 0.4401388 0.1315306 0.1149635 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= 602 RedAO= T EigKep= 1.20D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 8.18D-07 NBFU= 598 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1162.58741264484 -1162.58741264 1 1.158094585383e+03 -6.560428788110e+03 2.321680662478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245929724 LenY= 4245538474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.32D-14 1.00D-09 XBig12= 3.07D+02 5.50D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.32D-14 1.00D-09 XBig12= 4.86D+01 1.05D+00. 117 vectors produced by pass 2 Test12= 4.32D-14 1.00D-09 XBig12= 3.48D-01 6.62D-02. 117 vectors produced by pass 3 Test12= 4.32D-14 1.00D-09 XBig12= 2.10D-03 4.05D-03. 117 vectors produced by pass 4 Test12= 4.32D-14 1.00D-09 XBig12= 6.50D-06 1.99D-04. 104 vectors produced by pass 5 Test12= 4.32D-14 1.00D-09 XBig12= 1.17D-08 7.22D-06. 46 vectors produced by pass 6 Test12= 4.32D-14 1.00D-09 XBig12= 1.84D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 4.32D-14 1.00D-09 XBig12= 2.46D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.482 -1.604 301.228 19.261 13.558 220.920 396.673 -1.734 340.967 17.256 15.460 251.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88537.500S 2021-12-24T21:15:44.000 -24.72181 -24.72149 -24.71755 -19.15038 -19.11259 -14.36692 -10.44028 -10.30019 -10.24014 -10.23153 -10.22728 -10.21961 -10.21498 -10.19895 -10.19672 -10.19379 -10.19226 -10.18006 -10.17334 -10.17237 -10.16918 -10.15538 -10.15399 -1.32616 -1.23918 -1.23570 -1.06383 -1.06281 -0.95922 -0.89096 -0.85699 -0.80159 -0.79659 -0.78413 -0.75371 -0.74058 -0.71828 -0.68874 -0.67009 -0.64306 -0.64202 -0.62553 -0.60519 -0.60089 -0.59483 -0.58857 -0.56953 -0.54475 -0.53061 -0.49962 -0.49396 -0.49116 -0.48936 -0.48581 -0.47989 -0.47123 -0.45963 -0.45744 -0.44718 -0.44418 -0.43804 -0.43738 -0.43064 -0.42478 -0.42236 -0.42031 -0.39832 -0.39401 -0.39082 -0.38672 -0.38078 -0.37790 -0.37279 -0.37012 -0.36168 -0.35240 -0.33770 -0.32561 -0.30433 -0.29072 -0.28186 -0.27144 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0.43182 0.43437 0.43932 0.45167 0.46228 0.47204 0.48126 0.48229 0.48607 0.49445 0.50351 0.50715 0.51485 0.51912 0.52048 0.52916 0.53568 0.53584 0.54198 0.54540 0.55223 0.55403 0.56003 0.56137 0.56378 0.58224 0.58918 0.59650 0.60025 0.60493 0.60848 0.62030 0.62098 0.62887 0.63558 0.63719 0.64036 0.64240 0.64757 0.66138 0.66399 0.66949 0.67465 0.67837 0.68260 0.68969 0.69470 0.70390 0.70739 0.71388 0.71672 0.72050 0.72280 0.72714 0.73238 0.74068 0.74363 0.75046 0.75476 0.76141 0.76782 0.77205 0.77733 0.78727 0.79479 0.79911 0.81032 0.82213 0.82460 0.83169 0.84430 0.84733 0.84981 0.85289 0.86409 0.88091 0.89073 0.89756 0.90887 0.92418 0.93247 0.93626 0.93867 0.95269 0.96325 0.96996 0.98353 0.98909 0.99994 1.00128 1.01476 1.02124 1.02813 1.03253 1.04396 1.04751 1.06461 1.07276 1.08093 1.09048 1.10044 1.10471 1.10981 1.11540 1.12517 1.13300 1.15029 1.15960 1.16781 1.19971 1.21199 1.22317 1.25168 1.26058 1.27242 1.29342 1.29819 1.30153 1.31735 1.33524 1.34336 1.36091 1.36757 1.37926 1.39563 1.40563 1.42689 1.43898 1.45051 1.45557 1.45966 1.46179 1.46801 1.47440 1.48013 1.48670 1.49591 1.50059 1.50637 1.50931 1.51380 1.52068 1.52415 1.53911 1.54587 1.55414 1.56043 1.56323 1.56518 1.56780 1.57428 1.57490 1.58787 1.59234 1.59649 1.60533 1.61674 1.61811 1.63591 1.64419 1.65234 1.66970 1.67231 1.67593 1.68584 1.69326 1.69879 1.71897 1.73683 1.74248 1.74489 1.74998 1.75926 1.76287 1.77125 1.79322 1.79944 1.80836 1.81479 1.81800 1.83099 1.83438 1.86099 1.88199 1.89001 1.89671 1.89858 1.90876 1.91450 1.92123 1.92873 1.93651 1.95286 1.95505 1.96231 1.96511 1.96955 1.98437 1.99307 2.00017 2.01677 2.01852 2.03516 2.03791 2.04606 2.04962 2.05520 2.06905 2.07596 2.08200 2.09227 2.09980 2.13065 2.15728 2.17057 2.17973 2.19733 2.20537 2.23512 2.25358 2.25447 2.28774 2.29233 2.29695 2.34018 2.34482 2.35593 2.37597 2.38673 2.38947 2.40012 2.41760 2.42886 2.44493 2.46629 2.48780 2.50141 2.51005 2.52060 2.54113 2.54621 2.55531 2.58086 2.59000 2.59394 2.61191 2.61409 2.62576 2.64550 2.66135 2.67947 2.68425 2.69286 2.70026 2.70532 2.71774 2.72638 2.73175 2.74682 2.75062 2.76131 2.76396 2.76870 2.78327 2.78863 2.79620 2.79677 2.80524 2.81616 2.82802 2.83307 2.84307 2.85556 2.86478 2.88508 2.89039 2.89606 2.89938 2.92382 2.93213 2.94079 2.94947 2.96176 2.98012 3.00846 3.02090 3.02938 3.04058 3.04971 3.08522 3.09409 3.11799 3.12930 3.16515 3.17485 3.22196 3.23284 3.24161 3.25290 3.31986 3.33111 3.35999 3.37846 3.38645 3.40484 3.41902 3.44065 3.48966 3.51547 3.52423 3.52948 3.56705 3.61725 3.64177 3.67692 3.70414 3.71344 3.74606 3.75806 3.76825 3.77655 3.79264 3.79477 3.79909 3.80950 3.84618 3.85854 3.90933 3.91336 3.91853 3.94237 3.95827 3.99889 4.02355 4.02638 4.03265 4.08266 4.10712 4.14327 4.16217 4.16918 4.17426 4.19544 4.20643 4.22135 4.29097 4.35005 4.69197 4.82909 4.84704 4.85984 4.92067 4.93387 5.08530 5.10680 5.13871 5.30166 5.39129 5.80061 5.83430 6.32667 6.36017 6.37650 6.39300 6.40016 6.46472 6.48102 6.73888 6.74471 23.48352 23.60826 23.64496 23.81473 23.86380 23.92542 23.94200 23.95267 23.96283 23.97384 23.98715 24.05873 24.06949 24.07612 24.09834 24.17481 24.18870 35.63342 49.98077 50.02509 66.76240 66.76894 66.82241 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 F F F O O N C C C C 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 -0.081597 -0.085096 -0.146872 -0.109100 -0.362864 0.038976 -0.094333 0.276163 0.174922 -0.037040 -0.304054 0.340588 -0.127022 -0.561768 -0.358614 -0.428373 -0.627323 -0.219964 -0.122616 -0.048481 0.401447 -0.079912 -0.263414 0.171026 0.185622 0.345953 0.160340 0.164323 0.158121 0.157378 0.161381 0.157550 0.147556 0.154996 0.179819 0.174867 0.161087 0.172978 0.173349 -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 20 21 22 23 F F F O O N C C C C C C C C C C C C C C C C C -0.081597 -0.085096 -0.146872 -0.109100 -0.362864 0.384930 0.076694 0.276163 0.174922 -0.037040 -0.304054 0.526209 -0.127022 -0.078984 0.117696 -0.280817 -0.472327 -0.040145 0.052251 0.112607 0.401447 0.093066 -0.090065 0.00000 -1.41402569e+00 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4148,.4986,-2.5747;-1.8015,-1.3178,-1.5436;-3.8375,-1.1052,-2.2599;4.5617,-.0209,.0206;-.2532,.9838,-.5279;-.1588,-.4101,1.2974;4.3169,.8449,-1.124;-2.2825,.5055,.6304;1.2153,-.7209,1.4141;3.5308,-.5193,.7621;-3.2301,.1771,-.354;2.1912,-.1608,.58;-.7975,.3805,.3935;5.6389,1.5456,-1.3872;3.8371,.0245,-2.3145;1.572,-1.6293,2.4179;3.8942,-1.4273,1.7644;-2.7232,1.0437,1.8415;-4.5863,.4041,-.1226;2.9114,-1.9714,2.5823;-2.8192,-.4302,-1.6717;-4.0789,1.2748,2.0669;-5.0104,.9581,1.0833;3.5666,1.5905,-.8431;1.8945,.5297,-.1891;-.7551,-.8774,1.9685;6.4178,.8167,-1.6296;5.5334,2.2331,-2.2306;5.9546,2.1176,-.5111;2.9112,-.51,-2.0932;4.6007,-.7056,-2.5991;3.6514,.6837,-3.1671;.8086,-2.0622,3.0555;4.9387,-1.6892,1.8851;-1.9963,1.3012,2.6035;-5.3134,.1405,-.8798;3.1906,-2.675,3.3588;-4.4016,1.7037,3.0087;-6.0666,1.1338,1.2507; Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C17H16F3NO2)] 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 0 307.1826095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/flutolanil/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flutolanil CONF11 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 19 19 19 16 16 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 84 84 1918.1026615832 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0376882210 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.176808 0.000000 2.166859 2.168767 0.000000 7.461748 6.679781 8.770610 0.000000 3.016219 2.953994 4.495685 4.949123 0.000000 4.572618 3.404970 5.164403 4.905627 2.298580 0.000000 6.894970 6.502946 8.460945 1.455892 4.610924 5.241205 0.000000 3.207872 2.877796 3.656030 6.891461 2.385035 2.406897 6.837046 0.000000 5.529506 4.266770 6.259158 3.691943 2.972135 1.413629 4.302738 3.788473 0.000000 6.893502 5.864023 7.985430 1.364293 4.271037 3.729766 2.456979 5.904332 2.413902 0.000000 2.387359 2.385477 2.376094 7.803344 3.089149 3.536244 7.615519 1.405320 4.867670 6.887656 0.000000 5.621617 4.667985 6.730717 2.439666 2.917640 2.469674 2.904097 4.523305 1.400618 1.398601 5.511545 0.000000 3.382328 2.764884 4.299981 5.387195 1.228505 1.360150 5.355002 1.508914 2.511181 4.436156 2.552970 3.043069 0.000000 8.207794 7.973864 9.878747 2.365601 5.980831 6.681665 1.519151 8.240155 5.705441 3.650743 9.033184 4.320666 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5.441972 4.812891 6.776903 2.726104 3.833375 4.575032 2.179710 5.951726 3.901467 2.921785 6.419641 2.790402 4.553146 3.487727 1.091800 4.837010 4.085259 7.045706 7.805787 4.898589 5.746414 8.327869 8.660111 2.530693 2.395836 5.483962 3.777815 3.797338 4.320850 0.000000 7.118161 6.517479 8.454473 2.707955 5.541158 6.158183 2.158784 7.699009 5.250426 3.532335 8.193966 4.026084 6.267092 2.759400 1.094116 5.932738 4.478907 8.741794 9.579417 5.594935 7.482738 10.051366 10.426058 3.070021 3.828520 7.041122 2.561100 3.105099 3.763367 1.774486 0.000000 6.097921 6.031275 7.752881 3.389137 4.722478 5.970432 2.154761 7.047285 5.375377 4.111026 7.451541 4.109287 5.706423 2.803696 1.093560 6.392701 5.369845 8.114912 8.786758 6.375954 6.733979 9.354308 9.652450 2.496129 3.461074 6.944702 3.167713 2.611465 3.796704 1.768065 1.775857 0.000000 6.974744 5.340241 7.124293 5.240612 4.821401 2.599251 6.182885 4.693443 2.158432 3.879464 5.740219 3.413946 3.953775 7.489049 6.508709 1.084736 3.404603 4.857394 6.729552 2.157324 6.178214 6.000031 6.846363 6.012286 4.292359 2.242864 7.855114 8.289553 7.528167 5.774023 6.942294 7.371725 0.000000 8.874142 7.571274 9.723366 2.530159 6.318479 5.288296 3.982824 7.650906 3.875987 2.147546 8.673299 3.404114 6.277960 4.654275 4.667614 3.409190 1.083540 8.134890 9.956794 2.162370 8.626756 9.494022 10.326524 4.481289 4.300337 5.752028 4.562976 5.716370 4.611456 4.618228 4.603205 5.728157 4.308970 0.000000 5.256703 4.908655 5.730054 7.171300 3.597853 2.830319 7.345708 2.146628 3.977184 6.103565 3.395958 4.875166 2.677422 8.618657 7.735981 4.621154 6.545812 1.084126 3.865715 5.898840 4.685283 2.150772 3.393150 6.550434 4.850997 2.586537 9.431442 8.996314 8.578158 7.030113 8.637992 8.098029 4.402747 7.586410 0.000000 3.376774 3.860089 2.373807 9.917371 5.141996 5.622544 9.659085 3.405891 6.973329 9.019394 2.148893 7.651164 4.698057 11.053623 9.262988 7.836766 9.707214 3.863890 1.082365 9.170221 2.678361 3.390184 2.148011 8.997608 7.251302 5.470486 11.774571 11.129074 11.446049 8.338961 10.097568 9.267928 7.603702 10.774844 4.948009 0.000000 8.757808 7.127193 9.133945 4.479724 6.352392 4.538474 5.809800 6.893060 3.391520 3.391934 7.946401 3.878358 5.833885 6.806776 6.315974 2.144470 2.143299 7.148781 9.059847 1.084395 8.152483 8.373549 9.253921 5.999283 4.953523 4.553382 6.891419 7.798681 6.751651 5.872786 6.431456 7.353920 2.478259 2.489874 6.579151 9.910122 0.000000 6.047636 6.050821 5.997197 9.604399 5.498612 5.039611 9.686556 3.403311 6.322243 8.538794 3.874349 7.269099 4.645334 10.961739 9.951499 6.865944 8.953897 2.148216 3.395227 8.195608 5.381744 1.083952 2.152556 8.851031 7.158554 4.587019 11.805130 11.244338 10.945865 9.187270 10.876281 10.199621 6.428812 10.000789 2.472152 4.288903 8.771385 0.000000 5.326606 5.657624 4.722988 10.761378 6.081206 6.106339 10.655486 3.885723 7.516114 9.750888 3.396464 8.385492 5.391193 12.006036 10.584138 8.206341 10.297606 3.396308 2.146996 9.592655 4.640233 2.153304 1.083624 9.868629 8.112721 5.724627 12.816285 12.160908 12.189374 9.720246 11.488914 10.684536 7.793503 11.379267 4.292403 2.468370 10.229674 2.487414 0.000000 C17H16F3NO2 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5344,-2.5692,.0272;-1.8206,-1.2499,1.6047;-3.8788,-1.9335,1.6031;4.5123,-.1256,-.1979;-.3524,-.7044,-.8999;-.1582,1.336,.1405;4.2055,-1.3983,-.8349;-2.3336,.5786,-.5576;1.2303,1.4662,.3717;3.5202,.7222,.1998;-3.287,-.3041,-.0219;2.1627,.5181,-.0679;-.85,.3248,-.4503;5.4898,-1.8199,-1.5283;3.7364,-2.4097,.2031;1.6476,2.6048,1.0715;3.9443,1.859,.8992;-2.7712,1.6869,-1.286;-4.6464,-.0775,-.2335;3.0039,2.7885,1.3262;-2.8785,-1.5042,.7947;-4.1305,1.9068,-1.5006;-5.0683,1.0225,-.9772;3.4297,-1.2327,-1.5889;1.8198,-.3526,-.5977;-.7191,2.0963,.5033;6.2944,-1.9513,-.7988;5.3364,-2.7686,-2.0494;5.7991,-1.0688,-2.2595;2.8396,-2.0702,.7251;4.5248,-2.582,.9419;3.504,-3.3601,-.2853;.9176,3.3309,1.4129;5.0015,1.9939,1.0944;-2.04,2.3697,-1.7036;-5.3775,-.7545,.1893;3.3301,3.6693,1.8683;-4.4513,2.7663,-2.078;-6.1272,1.1865,-1.1386; 0.4401388 0.1315306 0.1149635 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= 602 RedAO= T EigKep= 1.20D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 8.18D-07 NBFU= 598 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1162.58741264490 -1162.58741264 1 1.158094585099e+03 -6.560428786122e+03 2.321680660774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245929724 LenY= 4245538474 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. PT829.900S 2021-12-24T21:16:22.000 -24.72181 -24.72149 -24.71755 -19.15038 -19.11259 -14.36692 -10.44028 -10.30019 -10.24014 -10.23153 -10.22728 -10.21961 -10.21498 -10.19895 -10.19672 -10.19379 -10.19226 -10.18006 -10.17334 -10.17237 -10.16918 -10.15538 -10.15399 -1.32616 -1.23918 -1.23570 -1.06383 -1.06281 -0.95922 -0.89096 -0.85699 -0.80159 -0.79659 -0.78413 -0.75371 -0.74058 -0.71828 -0.68874 -0.67009 -0.64306 -0.64202 -0.62553 -0.60519 -0.60089 -0.59483 -0.58857 -0.56953 -0.54475 -0.53061 -0.49962 -0.49396 -0.49116 -0.48936 -0.48581 -0.47989 -0.47123 -0.45963 -0.45744 -0.44718 -0.44418 -0.43804 -0.43738 -0.43064 -0.42478 -0.42236 -0.42031 -0.39832 -0.39401 -0.39082 -0.38672 -0.38078 -0.37790 -0.37279 -0.37012 -0.36168 -0.35240 -0.33770 -0.32561 -0.30433 -0.29072 -0.28186 -0.27144 -0.24710 -0.22321 -0.05751 -0.04027 -0.02148 -0.00801 0.00210 0.01403 0.01840 0.02159 0.02645 0.02919 0.03407 0.03629 0.04075 0.04440 0.04652 0.05061 0.05551 0.06041 0.06333 0.06631 0.07024 0.07251 0.07718 0.08302 0.08585 0.08914 0.09073 0.09640 0.10027 0.10257 0.10766 0.10963 0.11263 0.11365 0.11651 0.12000 0.12269 0.12477 0.13401 0.13838 0.13969 0.14245 0.14412 0.14831 0.15244 0.15655 0.15777 0.16017 0.16255 0.16571 0.17189 0.17265 0.17531 0.18041 0.18232 0.18499 0.18774 0.19467 0.19718 0.19899 0.20171 0.20302 0.20708 0.20846 0.21193 0.21297 0.21518 0.21715 0.22100 0.22509 0.22720 0.22951 0.23355 0.23503 0.23692 0.23984 0.24339 0.24600 0.24863 0.25267 0.25411 0.25772 0.26159 0.26564 0.26773 0.26945 0.27709 0.27997 0.28240 0.28368 0.28477 0.28945 0.29345 0.29621 0.29924 0.30354 0.30776 0.31043 0.31813 0.32343 0.32831 0.33249 0.33357 0.33629 0.34100 0.34762 0.34997 0.35320 0.35853 0.36208 0.36599 0.37346 0.37446 0.38146 0.38853 0.39147 0.39451 0.39983 0.40561 0.40797 0.41614 0.42552 0.43182 0.43437 0.43932 0.45167 0.46228 0.47204 0.48126 0.48229 0.48607 0.49445 0.50351 0.50715 0.51485 0.51912 0.52048 0.52916 0.53568 0.53584 0.54198 0.54540 0.55223 0.55403 0.56003 0.56137 0.56378 0.58224 0.58918 0.59650 0.60025 0.60493 0.60848 0.62030 0.62098 0.62887 0.63558 0.63719 0.64036 0.64240 0.64757 0.66138 0.66399 0.66949 0.67465 0.67837 0.68260 0.68969 0.69470 0.70390 0.70739 0.71388 0.71672 0.72050 0.72280 0.72714 0.73238 0.74068 0.74363 0.75046 0.75476 0.76141 0.76782 0.77205 0.77733 0.78727 0.79479 0.79911 0.81032 0.82213 0.82460 0.83169 0.84430 0.84733 0.84981 0.85289 0.86409 0.88091 0.89073 0.89756 0.90887 0.92418 0.93247 0.93626 0.93867 0.95269 0.96325 0.96996 0.98353 0.98909 0.99994 1.00128 1.01476 1.02124 1.02813 1.03253 1.04396 1.04751 1.06461 1.07276 1.08093 1.09048 1.10044 1.10471 1.10981 1.11540 1.12517 1.13300 1.15029 1.15960 1.16781 1.19971 1.21199 1.22317 1.25168 1.26058 1.27242 1.29342 1.29819 1.30153 1.31735 1.33524 1.34336 1.36091 1.36757 1.37926 1.39563 1.40563 1.42689 1.43898 1.45051 1.45557 1.45966 1.46179 1.46801 1.47440 1.48013 1.48670 1.49591 1.50059 1.50637 1.50931 1.51380 1.52068 1.52415 1.53911 1.54587 1.55414 1.56043 1.56323 1.56518 1.56780 1.57428 1.57490 1.58787 1.59234 1.59649 1.60533 1.61674 1.61811 1.63591 1.64419 1.65234 1.66970 1.67231 1.67593 1.68584 1.69326 1.69879 1.71897 1.73683 1.74248 1.74489 1.74998 1.75926 1.76287 1.77125 1.79322 1.79944 1.80836 1.81479 1.81800 1.83099 1.83438 1.86099 1.88199 1.89001 1.89671 1.89858 1.90876 1.91450 1.92123 1.92873 1.93651 1.95286 1.95505 1.96231 1.96511 1.96955 1.98437 1.99307 2.00017 2.01677 2.01852 2.03516 2.03791 2.04606 2.04962 2.05520 2.06905 2.07596 2.08200 2.09227 2.09980 2.13065 2.15728 2.17057 2.17973 2.19733 2.20537 2.23512 2.25358 2.25447 2.28774 2.29233 2.29695 2.34018 2.34482 2.35593 2.37597 2.38673 2.38947 2.40012 2.41760 2.42886 2.44493 2.46629 2.48780 2.50141 2.51005 2.52060 2.54113 2.54621 2.55531 2.58086 2.59000 2.59394 2.61191 2.61409 2.62576 2.64550 2.66135 2.67947 2.68425 2.69286 2.70026 2.70532 2.71774 2.72638 2.73175 2.74682 2.75062 2.76131 2.76396 2.76870 2.78327 2.78863 2.79620 2.79677 2.80524 2.81616 2.82802 2.83307 2.84307 2.85556 2.86478 2.88508 2.89039 2.89606 2.89938 2.92382 2.93213 2.94079 2.94947 2.96176 2.98012 3.00846 3.02090 3.02938 3.04058 3.04971 3.08522 3.09409 3.11799 3.12930 3.16515 3.17485 3.22196 3.23284 3.24161 3.25290 3.31986 3.33111 3.35999 3.37846 3.38645 3.40484 3.41902 3.44065 3.48966 3.51547 3.52423 3.52948 3.56705 3.61725 3.64177 3.67692 3.70414 3.71344 3.74606 3.75806 3.76825 3.77655 3.79264 3.79477 3.79909 3.80950 3.84618 3.85854 3.90933 3.91336 3.91853 3.94237 3.95827 3.99889 4.02355 4.02638 4.03265 4.08266 4.10712 4.14327 4.16217 4.16918 4.17426 4.19544 4.20643 4.22135 4.29097 4.35005 4.69197 4.82909 4.84704 4.85984 4.92067 4.93387 5.08530 5.10680 5.13871 5.30166 5.39129 5.80061 5.83430 6.32667 6.36017 6.37650 6.39300 6.40016 6.46472 6.48102 6.73888 6.74471 23.48352 23.60826 23.64496 23.81473 23.86380 23.92542 23.94200 23.95267 23.96283 23.97384 23.98715 24.05873 24.06949 24.07612 24.09834 24.17481 24.18870 35.63342 49.98077 50.02509 66.76240 66.76894 66.82241 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 F F F O O N C C C C 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 -0.081597 -0.085096 -0.146872 -0.109100 -0.362864 0.038976 -0.094333 0.276162 0.174923 -0.037041 -0.304054 0.340588 -0.127022 -0.561768 -0.358614 -0.428373 -0.627323 -0.219964 -0.122615 -0.048481 0.401447 -0.079912 -0.263414 0.171026 0.185622 0.345953 0.160340 0.164323 0.158121 0.157378 0.161381 0.157550 0.147556 0.154996 0.179819 0.174867 0.161087 0.172978 0.173349 -0.00000 -3.5941 5.5840 -0.9539 6.7088 -114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423 10.2649 0.9076 -11.1725 -18.9804 4.9928 1.7423 -184.8892 -3.2764 8.8230 5.0243 0.9819 -34.1293 -4.1896 0.0971 6.7743 31.3780 -8491.4733 -2172.0245 -890.6669 -144.6910 103.3867 5.9936 16.1214 -84.5497 -40.5183 -1786.1880 -1665.1931 -477.6416 -2.1007 54.3219 -17.1006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction flutolanil CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.5874126 RMSD=7.328e-09 Dipole=-1.461228,0.040154,2.19771 Quadrupole=8.1302588,-7.4408416,-0.6894172,-1.7530333,-14.4778189,-2.1878335 PG=C01 [X(C17H16F3N1O2)] 0 -2.4148075622 0.4985875144 -2.5747136555 0 -1.8015144129 -1.317756643 -1.5435695395 0 -3.8374884164 -1.1052121141 -2.2599374851 0 4.5617452077 -0.0208968337 0.0205753552 0 -0.2531920906 0.9837941138 -0.5278703675 0 -0.1587799506 -0.4100528759 1.2974371001 0 4.316920832 0.8448896635 -1.1240191204 0 -2.2824685575 0.50547286 0.6304195597 0 1.2153147185 -0.7208595141 1.4140947271 0 3.5307524792 -0.5193453074 0.7621268032 0 -3.2300866935 0.1771225694 -0.3540242366 0 2.1912141346 -0.160792703 0.5800218827 0 -0.7975107583 0.380521973 0.3935444695 0 5.6388529291 1.5456318653 -1.3872232643 0 3.8371132235 0.02449393 -2.3145011322 0 1.5719671056 -1.6293108351 2.4179399062 0 3.8942488526 -1.4273193329 1.7644469496 0 -2.7232248121 1.0437493189 1.8414658578 0 -4.5862550597 0.4041264786 -0.122556542 0 2.9113976425 -1.971426757 2.5823134855 0 -2.8192135739 -0.4302192678 -1.6716745401 0 -4.0789250085 1.274804926 2.0669243196 0 -5.0104425598 0.9581357657 1.0833279948 0 3.566582567 1.5904941904 -0.8430654921 0 1.8944875877 0.5296520293 -0.1891055265 0 -0.7551211671 -0.8774075937 1.9684806862 0 6.4178437951 0.8167417948 -1.6296406484 0 5.5334325698 2.2331163938 -2.2305803369 0 5.9546316754 2.1175825042 -0.511124527 0 2.9111643915 -0.5099853809 -2.0931932793 0 4.6007202447 -0.7055703373 -2.5991049647 0 3.6514495843 0.6836535505 -3.167091701 0 0.8085661217 -2.0621865975 3.0555045506 0 4.9387191061 -1.68922492 1.8850531969 0 -1.9963202447 1.3012129629 2.6034703373 0 -5.313352624 0.1405459131 -0.8797674782 0 3.1906340461 -2.6749915333 3.3588026296 0 -4.4016009322 1.703658324 3.0086867671 0 -6.0665513884 1.1337845125 1.2507298952 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C17H16F3NO2)] 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4148,.4986,-2.5747;-1.8015,-1.3178,-1.5436;-3.8375,-1.1052,-2.2599;4.5617,-.0209,.0206;-.2532,.9838,-.5279;-.1588,-.4101,1.2974;4.3169,.8449,-1.124;-2.2825,.5055,.6304;1.2153,-.7209,1.4141;3.5308,-.5193,.7621;-3.2301,.1771,-.354;2.1912,-.1608,.58;-.7975,.3805,.3935;5.6389,1.5456,-1.3872;3.8371,.0245,-2.3145;1.572,-1.6293,2.4179;3.8942,-1.4273,1.7644;-2.7232,1.0437,1.8415;-4.5863,.4041,-.1226;2.9114,-1.9714,2.5823;-2.8192,-.4302,-1.6717;-4.0789,1.2748,2.0669;-5.0104,.9581,1.0833;3.5666,1.5905,-.8431;1.8945,.5297,-.1891;-.7551,-.8774,1.9685;6.4178,.8167,-1.6296;5.5334,2.2331,-2.2306;5.9546,2.1176,-.5111;2.9112,-.51,-2.0932;4.6007,-.7056,-2.5991;3.6515,.6837,-3.1671;.8086,-2.0622,3.0555;4.9387,-1.6892,1.8851;-1.9963,1.3012,2.6035;-5.3134,.1405,-.8798;3.1906,-2.675,3.3588;-4.4016,1.7037,3.0087;-6.0666,1.1338,1.2507; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/flutolanil/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flutolanil CONF11 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 19 19 19 16 16 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 84 84 1918.1026615832 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0376882210 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.176808 0.000000 2.166859 2.168767 0.000000 7.461748 6.679781 8.770610 0.000000 3.016219 2.953994 4.495685 4.949123 0.000000 4.572618 3.404970 5.164403 4.905627 2.298580 0.000000 6.894970 6.502946 8.460945 1.455892 4.610924 5.241205 0.000000 3.207872 2.877796 3.656030 6.891461 2.385035 2.406897 6.837046 0.000000 5.529506 4.266770 6.259158 3.691943 2.972135 1.413629 4.302738 3.788473 0.000000 6.893502 5.864023 7.985430 1.364293 4.271037 3.729766 2.456979 5.904332 2.413902 0.000000 2.387359 2.385477 2.376094 7.803344 3.089149 3.536244 7.615519 1.405320 4.867670 6.887656 0.000000 5.621617 4.667985 6.730717 2.439666 2.917640 2.469674 2.904097 4.523305 1.400618 1.398601 5.511545 0.000000 3.382328 2.764884 4.299981 5.387195 1.228505 1.360150 5.355002 1.508914 2.511181 4.436156 2.552970 3.043069 0.000000 8.207794 7.973864 9.878747 2.365601 5.980831 6.681665 1.519151 8.240155 5.705441 3.650743 9.033184 4.320666 6.779041 0.000000 6.275268 5.847230 7.757495 2.445349 4.565403 5.403896 1.523323 6.808317 4.618637 3.139308 7.335672 3.334903 5.379592 2.533766 0.000000 6.734160 5.212581 7.170734 4.156095 4.340198 2.395329 5.118780 4.754914 1.400068 2.794742 5.831527 2.432685 3.708373 6.410857 5.501087 0.000000 7.895671 6.587617 8.722338 2.337662 5.316903 4.204756 3.699300 6.570658 2.792583 1.400426 7.603835 2.430490 5.211552 4.670665 4.329993 2.420918 0.000000 4.460377 4.229034 4.762471 7.584188 3.423216 2.997647 7.641812 1.396653 4.336886 6.536090 2.414152 5.214774 2.498944 8.977787 7.832559 5.091782 7.064210 0.000000 3.276764 3.569165 2.721608 9.158987 4.390413 4.720361 8.970158 2.425835 6.106153 8.217133 1.394382 6.837166 3.823807 10.366062 8.712168 6.965105 8.878847 2.781615 0.000000 7.814369 6.297756 8.351358 3.618109 5.331154 3.676246 4.862513 6.076279 2.409430 2.409403 7.138359 2.793963 4.906972 5.963718 5.368374 1.392170 1.389588 6.433437 8.317113 0.000000 1.357095 1.356409 1.355932 7.583522 3.145185 3.986720 7.269817 2.542293 5.087619 6.800985 1.507940 5.499738 3.001618 8.690442 6.702736 6.119251 7.607346 3.811030 2.493659 7.301482 0.000000 4.991653 4.994361 4.944139 8.973715 4.631833 4.335711 8.992062 2.425422 5.695422 7.926453 2.790417 6.602005 3.790465 10.316961 9.133665 6.363150 8.424041 1.393607 2.410247 7.724523 4.297802 0.000000 4.508855 4.730486 4.100079 9.680637 5.022753 5.045435 9.585662 2.802119 6.456662 8.673992 2.417774 7.305421 4.307927 10.947889 9.523454 7.197512 9.243801 2.411113 1.393205 8.578161 3.784052 1.391210 0.000000 6.322017 6.145331 8.005912 2.081539 3.880478 4.739437 1.094472 6.128607 3.995696 2.651292 6.959274 2.642692 4.694523 2.142994 2.165795 4.997979 4.001710 6.860562 8.270149 4.984954 6.748946 8.186665 8.813412 0.000000 4.925659 4.348324 6.310046 2.731544 2.221156 2.703472 2.615649 4.256662 2.143666 2.163932 5.139332 1.075322 2.758365 4.060539 2.923403 3.400269 3.412499 5.070580 6.482300 3.869143 5.033721 6.428575 7.034255 2.085414 0.000000 5.028771 3.690981 5.237595 5.726868 3.154009 1.012098 6.185101 2.456737 2.052917 4.466790 3.554085 3.335003 2.016087 7.616743 6.343972 2.486506 4.686222 2.753254 4.548885 3.875181 4.208466 3.960982 4.718101 5.715982 3.695324 0.000000 8.888763 8.492428 10.452895 2.621060 6.763470 7.302382 2.161093 8.994454 6.220519 3.980072 9.752890 4.868530 7.506324 1.094017 2.785114 6.771160 4.787919 9.780555 11.114484 6.148952 9.320939 11.138068 11.746741 3.057300 4.755871 8.201710 0.000000 8.142576 8.178150 9.947837 3.330534 6.159956 7.199620 2.152104 8.500493 6.376188 4.532446 9.194990 4.980031 7.099224 1.093160 2.786136 7.226361 5.660915 9.282701 10.497478 6.907764 8.784784 10.572811 11.125685 2.491317 4.506809 8.176392 1.774663 0.000000 8.770807 8.545484 10.456116 2.606901 6.310533 6.858107 2.162749 8.470646 5.850158 3.801282 9.388776 4.532649 7.030450 1.092883 3.480958 6.467332 4.689321 9.054998 10.686309 5.962435 9.209698 10.393694 11.140891 2.467952 4.371497 7.754946 1.777029 1.774059 0.000000 5.441972 4.812891 6.776903 2.726104 3.833375 4.575032 2.179710 5.951726 3.901467 2.921785 6.419641 2.790402 4.553146 3.487727 1.091800 4.837010 4.085259 7.045706 7.805787 4.898589 5.746414 8.327869 8.660111 2.530693 2.395836 5.483962 3.777815 3.797338 4.320850 0.000000 7.118161 6.517479 8.454473 2.707955 5.541158 6.158183 2.158784 7.699009 5.250426 3.532335 8.193966 4.026084 6.267092 2.759400 1.094116 5.932738 4.478907 8.741794 9.579417 5.594935 7.482738 10.051366 10.426058 3.070021 3.828520 7.041122 2.561100 3.105099 3.763367 1.774486 0.000000 6.097921 6.031275 7.752881 3.389137 4.722478 5.970432 2.154761 7.047285 5.375377 4.111026 7.451541 4.109287 5.706423 2.803696 1.093560 6.392701 5.369845 8.114912 8.786758 6.375954 6.733979 9.354308 9.652450 2.496129 3.461074 6.944702 3.167713 2.611465 3.796704 1.768065 1.775857 0.000000 6.974744 5.340241 7.124293 5.240612 4.821401 2.599251 6.182885 4.693443 2.158432 3.879464 5.740219 3.413946 3.953775 7.489049 6.508709 1.084736 3.404603 4.857394 6.729552 2.157324 6.178214 6.000031 6.846363 6.012286 4.292359 2.242864 7.855114 8.289553 7.528167 5.774023 6.942294 7.371725 0.000000 8.874142 7.571274 9.723366 2.530159 6.318479 5.288296 3.982824 7.650906 3.875987 2.147546 8.673299 3.404114 6.277960 4.654275 4.667614 3.409190 1.083540 8.134890 9.956794 2.162370 8.626756 9.494022 10.326524 4.481289 4.300337 5.752028 4.562976 5.716370 4.611456 4.618228 4.603205 5.728157 4.308970 0.000000 5.256703 4.908655 5.730054 7.171300 3.597853 2.830319 7.345708 2.146628 3.977184 6.103565 3.395958 4.875166 2.677422 8.618657 7.735981 4.621154 6.545812 1.084126 3.865715 5.898840 4.685283 2.150772 3.393150 6.550434 4.850997 2.586537 9.431442 8.996314 8.578158 7.030113 8.637992 8.098029 4.402747 7.586410 0.000000 3.376774 3.860089 2.373807 9.917371 5.141996 5.622544 9.659085 3.405891 6.973329 9.019394 2.148893 7.651164 4.698057 11.053623 9.262988 7.836766 9.707214 3.863890 1.082365 9.170221 2.678361 3.390184 2.148011 8.997608 7.251302 5.470486 11.774571 11.129074 11.446049 8.338961 10.097568 9.267928 7.603702 10.774844 4.948009 0.000000 8.757808 7.127193 9.133945 4.479724 6.352392 4.538474 5.809800 6.893060 3.391520 3.391934 7.946401 3.878358 5.833885 6.806776 6.315974 2.144470 2.143299 7.148781 9.059847 1.084395 8.152483 8.373549 9.253921 5.999283 4.953523 4.553382 6.891419 7.798681 6.751651 5.872786 6.431456 7.353920 2.478259 2.489874 6.579151 9.910122 0.000000 6.047636 6.050821 5.997197 9.604399 5.498612 5.039611 9.686556 3.403311 6.322243 8.538794 3.874349 7.269099 4.645334 10.961739 9.951499 6.865944 8.953897 2.148216 3.395227 8.195608 5.381744 1.083952 2.152556 8.851031 7.158554 4.587019 11.805130 11.244338 10.945865 9.187270 10.876281 10.199621 6.428812 10.000789 2.472152 4.288903 8.771385 0.000000 5.326606 5.657624 4.722988 10.761378 6.081206 6.106339 10.655486 3.885723 7.516114 9.750888 3.396464 8.385492 5.391193 12.006036 10.584138 8.206341 10.297606 3.396308 2.146996 9.592655 4.640233 2.153304 1.083624 9.868629 8.112721 5.724627 12.816285 12.160908 12.189374 9.720246 11.488914 10.684536 7.793503 11.379267 4.292403 2.468370 10.229674 2.487414 0.000000 C17H16F3NO2 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5344,-2.5692,.0272;-1.8206,-1.2499,1.6047;-3.8788,-1.9335,1.6031;4.5123,-.1256,-.1979;-.3524,-.7044,-.8999;-.1582,1.336,.1405;4.2055,-1.3983,-.8349;-2.3336,.5786,-.5576;1.2303,1.4662,.3717;3.5202,.7222,.1998;-3.287,-.3041,-.0219;2.1627,.5181,-.0679;-.85,.3248,-.4503;5.4898,-1.8199,-1.5283;3.7364,-2.4097,.2031;1.6476,2.6048,1.0715;3.9443,1.859,.8992;-2.7712,1.6869,-1.286;-4.6464,-.0775,-.2335;3.0039,2.7885,1.3262;-2.8785,-1.5042,.7947;-4.1305,1.9068,-1.5006;-5.0683,1.0225,-.9772;3.4297,-1.2327,-1.5889;1.8198,-.3526,-.5977;-.7191,2.0963,.5033;6.2944,-1.9513,-.7988;5.3364,-2.7686,-2.0494;5.7991,-1.0688,-2.2595;2.8396,-2.0702,.7251;4.5248,-2.582,.9419;3.504,-3.3601,-.2853;.9176,3.3309,1.4129;5.0015,1.9939,1.0944;-2.04,2.3697,-1.7036;-5.3775,-.7545,.1893;3.3301,3.6693,1.8683;-4.4513,2.7663,-2.078;-6.1272,1.1865,-1.1386; 0.4401388 0.1315306 0.1149635 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= 602 RedAO= T EigKep= 1.20D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 8.18D-07 NBFU= 598 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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1162.58741264490 -1162.58741264484 0.000000000059 -1162.58741264 2 1.158094585414e+03 -6.560428788915e+03 2.321680663253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245929724 LenY= 4245538474 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 4.0172 308.63 0.1324 0.000 84 85 0.70222 -1162.43978362 2 Singlet-A 4.4786 276.84 0.0222 0.000 83 85 -0.26249 84 86 0.63207 84 87 0.11302 3 Singlet-A 4.5696 271.33 0.1253 0.000 83 85 0.59424 84 86 0.29796 84 87 -0.16534 4 Singlet-A 4.8106 257.73 0.1171 0.000 80 85 0.23368 82 85 0.49423 84 87 -0.36081 5 Singlet-A 4.8748 254.34 0.0378 0.000 80 85 0.20451 82 85 0.30430 83 85 0.24599 83 86 -0.18620 83 88 0.13385 84 87 0.43281 84 88 0.14268 6 Singlet-A 5.0936 243.41 0.0277 0.000 80 86 0.10450 81 85 -0.36791 82 85 0.13725 82 86 -0.29506 83 86 0.42499 84 87 0.20283 7 Singlet-A 5.1352 241.44 0.1537 0.000 80 85 0.12678 81 85 0.32220 82 86 0.25633 83 86 0.42617 83 87 0.12523 84 87 0.20349 84 88 -0.21635 8 Singlet-A 5.2861 234.55 0.1027 0.000 82 86 0.12362 83 86 0.28501 83 87 -0.32565 84 87 -0.15690 84 88 0.48929 9 Singlet-A 5.4289 228.38 0.0022 0.000 84 89 0.65990 84 90 -0.20560 84 91 -0.10214 10 Singlet-A 5.6131 220.88 0.1908 0.000 80 85 0.48796 81 86 0.10537 82 85 -0.15932 82 86 -0.33691 82 87 -0.12469 83 87 0.17946 84 88 0.17590 PT37952.900S 2021-12-24T21:42:51.000 -24.72181 -24.72149 -24.71755 -19.15038 -19.11259 -14.36692 -10.44028 -10.30019 -10.24014 -10.23153 -10.22728 -10.21961 -10.21498 -10.19895 -10.19672 -10.19379 -10.19226 -10.18006 -10.17334 -10.17237 -10.16918 -10.15538 -10.15399 -1.32616 -1.23918 -1.23570 -1.06383 -1.06281 -0.95922 -0.89096 -0.85699 -0.80159 -0.79659 -0.78413 -0.75371 -0.74058 -0.71828 -0.68874 -0.67009 -0.64306 -0.64202 -0.62553 -0.60519 -0.60089 -0.59483 -0.58857 -0.56953 -0.54475 -0.53061 -0.49962 -0.49396 -0.49116 -0.48936 -0.48581 -0.47989 -0.47123 -0.45963 -0.45744 -0.44718 -0.44418 -0.43804 -0.43738 -0.43064 -0.42478 -0.42236 -0.42031 -0.39832 -0.39401 -0.39082 -0.38672 -0.38078 -0.37790 -0.37279 -0.37012 -0.36168 -0.35240 -0.33770 -0.32561 -0.30433 -0.29072 -0.28186 -0.27144 -0.24710 -0.22321 -0.05751 -0.04027 -0.02148 -0.00801 0.00210 0.01403 0.01840 0.02159 0.02645 0.02919 0.03407 0.03629 0.04075 0.04440 0.04652 0.05061 0.05551 0.06041 0.06333 0.06631 0.07024 0.07251 0.07718 0.08302 0.08585 0.08914 0.09073 0.09640 0.10027 0.10257 0.10766 0.10963 0.11263 0.11365 0.11651 0.12000 0.12269 0.12477 0.13401 0.13838 0.13969 0.14245 0.14412 0.14831 0.15244 0.15655 0.15777 0.16017 0.16255 0.16571 0.17189 0.17265 0.17531 0.18041 0.18232 0.18499 0.18774 0.19467 0.19718 0.19899 0.20171 0.20302 0.20708 0.20846 0.21193 0.21297 0.21518 0.21715 0.22100 0.22509 0.22720 0.22951 0.23355 0.23503 0.23692 0.23984 0.24339 0.24600 0.24863 0.25267 0.25411 0.25772 0.26159 0.26564 0.26773 0.26945 0.27709 0.27997 0.28240 0.28368 0.28477 0.28945 0.29345 0.29621 0.29924 0.30354 0.30776 0.31043 0.31813 0.32343 0.32831 0.33249 0.33357 0.33629 0.34100 0.34762 0.34997 0.35320 0.35853 0.36208 0.36599 0.37346 0.37446 0.38146 0.38853 0.39147 0.39451 0.39983 0.40561 0.40797 0.41614 0.42552 0.43182 0.43437 0.43932 0.45167 0.46228 0.47204 0.48126 0.48229 0.48607 0.49445 0.50351 0.50715 0.51485 0.51912 0.52048 0.52916 0.53568 0.53584 0.54198 0.54540 0.55223 0.55403 0.56003 0.56137 0.56378 0.58224 0.58918 0.59650 0.60025 0.60493 0.60848 0.62030 0.62098 0.62887 0.63558 0.63719 0.64036 0.64240 0.64757 0.66138 0.66399 0.66949 0.67465 0.67837 0.68260 0.68969 0.69470 0.70390 0.70739 0.71388 0.71672 0.72050 0.72280 0.72714 0.73238 0.74068 0.74363 0.75046 0.75476 0.76141 0.76782 0.77205 0.77733 0.78727 0.79479 0.79911 0.81032 0.82213 0.82460 0.83169 0.84430 0.84733 0.84981 0.85289 0.86409 0.88091 0.89073 0.89756 0.90887 0.92418 0.93247 0.93626 0.93867 0.95269 0.96325 0.96996 0.98353 0.98909 0.99994 1.00128 1.01476 1.02124 1.02813 1.03253 1.04396 1.04751 1.06461 1.07276 1.08093 1.09048 1.10044 1.10471 1.10981 1.11540 1.12517 1.13300 1.15029 1.15960 1.16781 1.19971 1.21199 1.22317 1.25168 1.26058 1.27242 1.29342 1.29819 1.30153 1.31735 1.33524 1.34336 1.36091 1.36757 1.37926 1.39563 1.40563 1.42689 1.43898 1.45051 1.45557 1.45966 1.46179 1.46801 1.47440 1.48013 1.48670 1.49591 1.50059 1.50637 1.50931 1.51380 1.52068 1.52415 1.53911 1.54587 1.55414 1.56043 1.56323 1.56518 1.56780 1.57428 1.57490 1.58787 1.59234 1.59649 1.60533 1.61674 1.61811 1.63591 1.64419 1.65234 1.66970 1.67231 1.67593 1.68584 1.69326 1.69879 1.71897 1.73683 1.74248 1.74489 1.74998 1.75926 1.76287 1.77125 1.79322 1.79944 1.80836 1.81479 1.81800 1.83099 1.83438 1.86099 1.88199 1.89001 1.89671 1.89858 1.90876 1.91450 1.92123 1.92873 1.93651 1.95286 1.95505 1.96231 1.96511 1.96955 1.98437 1.99307 2.00017 2.01677 2.01852 2.03516 2.03791 2.04606 2.04962 2.05520 2.06905 2.07596 2.08200 2.09227 2.09980 2.13065 2.15728 2.17057 2.17973 2.19733 2.20537 2.23512 2.25358 2.25447 2.28774 2.29233 2.29695 2.34018 2.34482 2.35593 2.37597 2.38673 2.38947 2.40012 2.41760 2.42886 2.44493 2.46629 2.48780 2.50141 2.51005 2.52060 2.54113 2.54621 2.55531 2.58086 2.59000 2.59394 2.61191 2.61409 2.62576 2.64550 2.66135 2.67947 2.68425 2.69286 2.70026 2.70532 2.71774 2.72638 2.73175 2.74682 2.75062 2.76131 2.76396 2.76870 2.78327 2.78863 2.79620 2.79677 2.80524 2.81616 2.82802 2.83307 2.84307 2.85556 2.86478 2.88508 2.89039 2.89606 2.89938 2.92382 2.93213 2.94079 2.94947 2.96176 2.98012 3.00846 3.02090 3.02938 3.04058 3.04971 3.08522 3.09409 3.11799 3.12930 3.16515 3.17485 3.22196 3.23284 3.24161 3.25290 3.31986 3.33111 3.35999 3.37846 3.38645 3.40484 3.41902 3.44065 3.48966 3.51547 3.52423 3.52948 3.56705 3.61725 3.64177 3.67692 3.70414 3.71344 3.74606 3.75806 3.76825 3.77655 3.79264 3.79477 3.79909 3.80950 3.84618 3.85854 3.90933 3.91336 3.91853 3.94237 3.95827 3.99889 4.02355 4.02638 4.03265 4.08266 4.10712 4.14327 4.16217 4.16918 4.17426 4.19544 4.20643 4.22135 4.29097 4.35005 4.69197 4.82909 4.84704 4.85984 4.92067 4.93387 5.08530 5.10680 5.13871 5.30166 5.39129 5.80061 5.83430 6.32667 6.36017 6.37650 6.39300 6.40016 6.46472 6.48102 6.73888 6.74471 23.48352 23.60826 23.64496 23.81473 23.86380 23.92542 23.94200 23.95267 23.96283 23.97384 23.98715 24.05873 24.06949 24.07612 24.09834 24.17481 24.18870 35.63342 49.98077 50.02509 66.76240 66.76894 66.82241 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 F F F O O N C C C C 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 -0.081597 -0.085096 -0.146872 -0.109100 -0.362864 0.038976 -0.094333 0.276163 0.174922 -0.037040 -0.304054 0.340588 -0.127022 -0.561768 -0.358614 -0.428373 -0.627323 -0.219964 -0.122616 -0.048481 0.401447 -0.079912 -0.263414 0.171026 0.185622 0.345953 0.160340 0.164323 0.158121 0.157378 0.161381 0.157550 0.147556 0.154996 0.179819 0.174867 0.161087 0.172978 0.173349 -0.00000 -3.5941 5.5840 -0.9539 6.7088 -114.1188 -123.4761 -135.5562 -18.9804 4.9928 1.7423 10.2649 0.9076 -11.1725 -18.9804 4.9928 1.7423 -184.8890 -3.2764 8.8230 5.0243 0.9819 -34.1293 -4.1896 0.0971 6.7743 31.3780 -8491.4739 -2172.0245 -890.6669 -144.6909 103.3866 5.9937 16.1214 -84.5497 -40.5183 -1786.1880 -1665.1931 -477.6416 -2.1006 54.3219 -17.1006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum flutolanil CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.5874126 RMSD=3.836e-09 PG=C01 [X(C17H16F3N1O2)] 0 -2.4148075622 0.4985875144 -2.5747136555 0 -1.8015144129 -1.317756643 -1.5435695395 0 -3.8374884164 -1.1052121141 -2.2599374851 0 4.5617452077 -0.0208968337 0.0205753552 0 -0.2531920906 0.9837941138 -0.5278703675 0 -0.1587799506 -0.4100528759 1.2974371001 0 4.316920832 0.8448896635 -1.1240191204 0 -2.2824685575 0.50547286 0.6304195597 0 1.2153147185 -0.7208595141 1.4140947271 0 3.5307524792 -0.5193453074 0.7621268032 0 -3.2300866935 0.1771225694 -0.3540242366 0 2.1912141346 -0.160792703 0.5800218827 0 -0.7975107583 0.380521973 0.3935444695 0 5.6388529291 1.5456318653 -1.3872232643 0 3.8371132235 0.02449393 -2.3145011322 0 1.5719671056 -1.6293108351 2.4179399062 0 3.8942488526 -1.4273193329 1.7644469496 0 -2.7232248121 1.0437493189 1.8414658578 0 -4.5862550597 0.4041264786 -0.122556542 0 2.9113976425 -1.971426757 2.5823134855 0 -2.8192135739 -0.4302192678 -1.6716745401 0 -4.0789250085 1.274804926 2.0669243196 0 -5.0104425598 0.9581357657 1.0833279948 0 3.566582567 1.5904941904 -0.8430654921 0 1.8944875877 0.5296520293 -0.1891055265 0 -0.7551211671 -0.8774075937 1.9684806862 0 6.4178437951 0.8167417948 -1.6296406484 0 5.5334325698 2.2331163938 -2.2305803369 0 5.9546316754 2.1175825042 -0.511124527 0 2.9111643915 -0.5099853809 -2.0931932793 0 4.6007202447 -0.7055703373 -2.5991049647 0 3.6514495843 0.6836535505 -3.167091701 0 0.8085661217 -2.0621865975 3.0555045506 0 4.9387191061 -1.68922492 1.8850531969 0 -1.9963202447 1.3012129629 2.6034703373 0 -5.313352624 0.1405459131 -0.8797674782 0 3.1906340461 -2.6749915333 3.3588026296 0 -4.4016009322 1.703658324 3.0086867671 0 -6.0665513884 1.1337845125 1.2507298952 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C17H16F3NO2)] 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 0 307.1826095999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/flutolanil/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flutolanil CONF11 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 19 19 19 16 16 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1041 A 1041 1510 1179 84 84 1918.1026615832 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0376882210 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.176808 0.000000 2.166859 2.168767 0.000000 7.461748 6.679781 8.770610 0.000000 3.016219 2.953994 4.495685 4.949123 0.000000 4.572618 3.404970 5.164403 4.905627 2.298580 0.000000 6.894970 6.502946 8.460945 1.455892 4.610924 5.241205 0.000000 3.207872 2.877796 3.656030 6.891461 2.385035 2.406897 6.837046 0.000000 5.529506 4.266770 6.259158 3.691943 2.972135 1.413629 4.302738 3.788473 0.000000 6.893502 5.864023 7.985430 1.364293 4.271037 3.729766 2.456979 5.904332 2.413902 0.000000 2.387359 2.385477 2.376094 7.803344 3.089149 3.536244 7.615519 1.405320 4.867670 6.887656 0.000000 5.621617 4.667985 6.730717 2.439666 2.917640 2.469674 2.904097 4.523305 1.400618 1.398601 5.511545 0.000000 3.382328 2.764884 4.299981 5.387195 1.228505 1.360150 5.355002 1.508914 2.511181 4.436156 2.552970 3.043069 0.000000 8.207794 7.973864 9.878747 2.365601 5.980831 6.681665 1.519151 8.240155 5.705441 3.650743 9.033184 4.320666 6.779041 0.000000 6.275268 5.847230 7.757495 2.445349 4.565403 5.403896 1.523323 6.808317 4.618637 3.139308 7.335672 3.334903 5.379592 2.533766 0.000000 6.734160 5.212581 7.170734 4.156095 4.340198 2.395329 5.118780 4.754914 1.400068 2.794742 5.831527 2.432685 3.708373 6.410857 5.501087 0.000000 7.895671 6.587617 8.722338 2.337662 5.316903 4.204756 3.699300 6.570658 2.792583 1.400426 7.603835 2.430490 5.211552 4.670665 4.329993 2.420918 0.000000 4.460377 4.229034 4.762471 7.584188 3.423216 2.997647 7.641812 1.396653 4.336886 6.536090 2.414152 5.214774 2.498944 8.977787 7.832559 5.091782 7.064210 0.000000 3.276764 3.569165 2.721608 9.158987 4.390413 4.720361 8.970158 2.425835 6.106153 8.217133 1.394382 6.837166 3.823807 10.366062 8.712168 6.965105 8.878847 2.781615 0.000000 7.814369 6.297756 8.351358 3.618109 5.331154 3.676246 4.862513 6.076279 2.409430 2.409403 7.138359 2.793963 4.906972 5.963718 5.368374 1.392170 1.389588 6.433437 8.317113 0.000000 1.357095 1.356409 1.355932 7.583522 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11.774571 11.129074 11.446049 8.338961 10.097568 9.267928 7.603702 10.774844 4.948009 0.000000 8.757808 7.127193 9.133945 4.479724 6.352392 4.538474 5.809800 6.893060 3.391520 3.391934 7.946401 3.878358 5.833885 6.806776 6.315974 2.144470 2.143299 7.148781 9.059847 1.084395 8.152483 8.373549 9.253921 5.999283 4.953523 4.553382 6.891419 7.798681 6.751651 5.872786 6.431456 7.353920 2.478259 2.489874 6.579151 9.910122 0.000000 6.047636 6.050821 5.997197 9.604399 5.498612 5.039611 9.686556 3.403311 6.322243 8.538794 3.874349 7.269099 4.645334 10.961739 9.951499 6.865944 8.953897 2.148216 3.395227 8.195608 5.381744 1.083952 2.152556 8.851031 7.158554 4.587019 11.805130 11.244338 10.945865 9.187270 10.876281 10.199621 6.428812 10.000789 2.472152 4.288903 8.771385 0.000000 5.326606 5.657624 4.722988 10.761378 6.081206 6.106339 10.655486 3.885723 7.516114 9.750888 3.396464 8.385492 5.391193 12.006036 10.584138 8.206341 10.297606 3.396308 2.146996 9.592655 4.640233 2.153304 1.083624 9.868629 8.112721 5.724627 12.816285 12.160908 12.189374 9.720246 11.488914 10.684536 7.793503 11.379267 4.292403 2.468370 10.229674 2.487414 0.000000 C17H16F3NO2 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 0 307.1826095999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5344,-2.5692,.0272;-1.8206,-1.2499,1.6047;-3.8788,-1.9335,1.6031;4.5123,-.1256,-.1979;-.3524,-.7044,-.8999;-.1582,1.336,.1405;4.2055,-1.3983,-.8349;-2.3336,.5786,-.5576;1.2303,1.4662,.3717;3.5202,.7222,.1998;-3.287,-.3041,-.0219;2.1627,.5181,-.0679;-.85,.3248,-.4503;5.4898,-1.8199,-1.5283;3.7364,-2.4097,.2031;1.6476,2.6048,1.0715;3.9443,1.859,.8992;-2.7712,1.6869,-1.286;-4.6464,-.0775,-.2335;3.0039,2.7885,1.3262;-2.8785,-1.5042,.7947;-4.1305,1.9068,-1.5006;-5.0683,1.0225,-.9772;3.4297,-1.2327,-1.5889;1.8198,-.3526,-.5977;-.7191,2.0963,.5033;6.2944,-1.9513,-.7988;5.3364,-2.7686,-2.0494;5.7991,-1.0688,-2.2595;2.8396,-2.0702,.7251;4.5248,-2.582,.9419;3.504,-3.3601,-.2853;.9176,3.3309,1.4129;5.0015,1.9939,1.0944;-2.04,2.3697,-1.7036;-5.3775,-.7545,.1893;3.3301,3.6693,1.8683;-4.4513,2.7663,-2.078;-6.1272,1.1865,-1.1386; 0.4401388 0.1315306 0.1149635 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= 1041 RedAO= T EigKep= 1.17D-06 NBF= 1041 NBsUse= 1035 1.00D-06 EigRej= 8.82D-07 NBFU= 1035 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= 1139 1139 1139 1139 1139 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1162.59220262780 -1162.66494206346 -0.072739435665 -1162.66489393100 0.000048132461 -1162.66545258962 -0.000558658616 -1162.66549063042 -0.000038040805 -1162.66549427170 -0.000003641282 -1162.66549502648 -0.000000754780 -1162.66549506186 -0.000000035381 -1162.66549507064 -0.000000008772 -1162.66549507096 -0.000000000323 -1162.66549507091 0.000000000050 -1162.66549507 11 1.157714285259e+03 -6.560543282022e+03 2.322097374088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243913748 LenY= 4242522528 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. PT31608.400S 2021-12-24T22:04:51.000 -24.71949 -24.71933 -24.71545 -19.14999 -19.11092 -14.36491 -10.43509 -10.29668 -10.23795 -10.22935 -10.22554 -10.21694 -10.21277 -10.19676 -10.19471 -10.19180 -10.19028 -10.17849 -10.17151 -10.17045 -10.16744 -10.15404 -10.15259 -1.32001 -1.23442 -1.23108 -1.06021 -1.05917 -0.95634 -0.88813 -0.85462 -0.79880 -0.79463 -0.78195 -0.75157 -0.73862 -0.71524 -0.68804 -0.66766 -0.64056 -0.63918 -0.62309 -0.60155 -0.59770 -0.59263 -0.58607 -0.56731 -0.54310 -0.52841 -0.49772 -0.49216 -0.48913 -0.48736 -0.48365 -0.47770 -0.46952 -0.45787 -0.45656 -0.44555 -0.44237 -0.43660 -0.43592 -0.42897 -0.42344 -0.42098 -0.41808 -0.39768 -0.39315 -0.38998 -0.38621 -0.37949 -0.37620 -0.37144 -0.36874 -0.36080 -0.35124 -0.33698 -0.32500 -0.30386 -0.28939 -0.28081 -0.27035 -0.24650 -0.22271 -0.05650 -0.03970 -0.02111 -0.00797 0.00101 0.01276 0.01763 0.02074 0.02519 0.02915 0.03298 0.03542 0.03920 0.04308 0.04558 0.04937 0.05447 0.05924 0.06276 0.06528 0.06897 0.07116 0.07580 0.08150 0.08535 0.08794 0.09029 0.09596 0.09909 0.10189 0.10764 0.10912 0.11076 0.11196 0.11561 0.11821 0.12118 0.12337 0.13254 0.13570 0.13773 0.14089 0.14167 0.14596 0.15000 0.15392 0.15453 0.15754 0.15913 0.16334 0.16874 0.16971 0.17371 0.17598 0.17829 0.18209 0.18466 0.19193 0.19289 0.19461 0.19678 0.19924 0.20232 0.20342 0.20613 0.20628 0.21019 0.21315 0.21652 0.21973 0.22289 0.22343 0.22725 0.22933 0.23180 0.23367 0.23793 0.23910 0.24385 0.24499 0.24759 0.24997 0.25649 0.25782 0.25873 0.26164 0.26988 0.27214 0.27246 0.27464 0.27860 0.28185 0.28510 0.28672 0.28969 0.29456 0.29666 0.30054 0.30767 0.30970 0.31567 0.31756 0.31968 0.32191 0.32808 0.33244 0.33530 0.33638 0.34115 0.34451 0.34660 0.35260 0.35602 0.35924 0.36296 0.36740 0.36809 0.37445 0.37628 0.37898 0.38142 0.38480 0.38877 0.39670 0.39778 0.40005 0.40191 0.40682 0.40986 0.41313 0.41426 0.42374 0.42500 0.43125 0.43169 0.44006 0.44516 0.44564 0.44838 0.45089 0.45657 0.45873 0.46167 0.47054 0.47371 0.47655 0.48129 0.48212 0.49010 0.49297 0.49437 0.49793 0.50243 0.50427 0.51547 0.51726 0.52027 0.52533 0.52765 0.53606 0.53902 0.54791 0.55209 0.55300 0.55679 0.55845 0.56094 0.56486 0.56931 0.57316 0.57569 0.57700 0.58058 0.58135 0.58739 0.59560 0.59700 0.59959 0.60777 0.61217 0.61272 0.61732 0.62156 0.62548 0.62683 0.63085 0.63191 0.63607 0.64440 0.64689 0.65213 0.65577 0.65909 0.66210 0.66546 0.67392 0.67758 0.68400 0.68586 0.69369 0.70029 0.70289 0.70525 0.70609 0.71639 0.71984 0.72109 0.72657 0.73259 0.73485 0.73721 0.73793 0.74449 0.74990 0.75863 0.76132 0.76232 0.76925 0.77032 0.77701 0.78088 0.79206 0.79491 0.79773 0.80427 0.80889 0.81000 0.81450 0.81921 0.83013 0.83067 0.83560 0.84157 0.84739 0.85314 0.85933 0.86631 0.87715 0.88635 0.89070 0.89536 0.90115 0.90726 0.91015 0.91526 0.92677 0.92805 0.94166 0.95150 0.95887 0.96168 0.97140 0.98011 0.98697 0.99621 1.00467 1.00657 1.01137 1.01736 1.02461 1.02876 1.04080 1.04260 1.04684 1.05502 1.06171 1.06778 1.07362 1.07974 1.09009 1.09148 1.09775 1.10123 1.11442 1.11828 1.12366 1.12476 1.13081 1.13361 1.13641 1.14002 1.14281 1.14937 1.15378 1.16052 1.16494 1.16971 1.17185 1.17797 1.18482 1.18669 1.19195 1.19636 1.20238 1.20431 1.20659 1.21168 1.21360 1.22159 1.22652 1.23199 1.23825 1.24043 1.24428 1.25507 1.25577 1.26032 1.26543 1.27238 1.27497 1.28032 1.28520 1.29019 1.29357 1.29897 1.30362 1.30825 1.31073 1.31208 1.32027 1.32288 1.33049 1.33213 1.33525 1.34088 1.34553 1.34711 1.35017 1.35332 1.35749 1.36399 1.36688 1.36740 1.37318 1.37816 1.38137 1.38609 1.39403 1.39646 1.40522 1.40997 1.41308 1.41869 1.42262 1.42743 1.42929 1.43573 1.43988 1.44649 1.44707 1.44945 1.45521 1.45734 1.46443 1.46917 1.47524 1.47974 1.48341 1.48775 1.48994 1.49509 1.49774 1.49909 1.51489 1.51751 1.52139 1.52616 1.53475 1.53829 1.53957 1.55721 1.56026 1.56301 1.56662 1.57514 1.57978 1.58959 1.59931 1.60178 1.60943 1.61701 1.62339 1.62732 1.63965 1.64730 1.65243 1.66091 1.66713 1.67515 1.68110 1.69143 1.70304 1.71005 1.71331 1.72501 1.73066 1.73394 1.75684 1.76125 1.76859 1.78080 1.79553 1.80074 1.80829 1.81907 1.82858 1.83583 1.83833 1.84104 1.85858 1.86568 1.87199 1.87284 1.88626 1.89861 1.90750 1.92469 1.92748 1.93285 1.94425 1.94857 1.96147 1.97662 1.97728 1.98809 1.99695 2.00848 2.01054 2.02637 2.03415 2.03690 2.04953 2.05705 2.06328 2.07038 2.07747 2.07863 2.08604 2.09078 2.10445 2.11408 2.12585 2.13604 2.13732 2.15569 2.15709 2.17089 2.17359 2.18894 2.19733 2.21738 2.22947 2.24577 2.25047 2.27438 2.28729 2.30605 2.31407 2.32285 2.32999 2.33768 2.34797 2.37583 2.37907 2.39068 2.41173 2.42400 2.42667 2.42887 2.44929 2.45367 2.46158 2.47593 2.48075 2.49278 2.50566 2.51405 2.53022 2.56141 2.57884 2.58899 2.60718 2.61721 2.61989 2.63178 2.65709 2.66830 2.69383 2.70080 2.71772 2.72092 2.73587 2.74050 2.75424 2.76629 2.77044 2.78439 2.78748 2.80351 2.80918 2.81472 2.81892 2.82477 2.83251 2.83736 2.84470 2.86048 2.87071 2.87344 2.87750 2.88019 2.88492 2.89113 2.89130 2.90448 2.90868 2.91361 2.91782 2.92551 2.93352 2.93732 2.94277 2.95225 2.96126 2.96685 2.97571 2.98910 2.99419 3.00914 3.01775 3.02918 3.03544 3.04200 3.05075 3.05336 3.06338 3.06812 3.08765 3.09300 3.10192 3.10775 3.11932 3.12815 3.13728 3.14259 3.15580 3.15834 3.16409 3.17865 3.18927 3.20867 3.21105 3.21649 3.22215 3.22325 3.23222 3.24082 3.25416 3.25840 3.26347 3.27947 3.28122 3.28613 3.28863 3.29950 3.30815 3.31882 3.32456 3.32980 3.33801 3.34553 3.35282 3.35844 3.37104 3.37744 3.38562 3.39675 3.39948 3.40501 3.40877 3.42599 3.43448 3.44638 3.45527 3.45812 3.47204 3.48310 3.48922 3.49765 3.50657 3.51408 3.53008 3.53312 3.54941 3.55335 3.57273 3.58197 3.59280 3.60426 3.61023 3.62335 3.62727 3.63217 3.63952 3.64628 3.64919 3.66165 3.67804 3.68787 3.69674 3.70135 3.70819 3.71519 3.72271 3.73524 3.74655 3.75976 3.76931 3.78192 3.78776 3.79422 3.79781 3.80303 3.80547 3.81920 3.82708 3.85584 3.86890 3.88691 3.88915 3.90388 3.92702 3.93108 3.94895 3.96818 3.97403 3.99503 4.01783 4.03938 4.04587 4.06692 4.09880 4.10278 4.12160 4.13890 4.14835 4.15810 4.16777 4.17321 4.18895 4.19675 4.20449 4.21561 4.25671 4.26442 4.27065 4.28091 4.29306 4.30068 4.30662 4.31806 4.32233 4.32828 4.33128 4.33401 4.33897 4.34398 4.34587 4.35144 4.35987 4.36438 4.37315 4.37642 4.38499 4.40395 4.42904 4.44260 4.44594 4.46116 4.46774 4.47580 4.49019 4.50131 4.51247 4.52190 4.52642 4.53382 4.54795 4.55169 4.56028 4.56795 4.57895 4.58881 4.60131 4.62469 4.62739 4.64557 4.65699 4.66444 4.67101 4.68161 4.68738 4.69227 4.70011 4.71377 4.72387 4.73091 4.73666 4.74060 4.75375 4.75698 4.76456 4.77889 4.79900 4.80749 4.81412 4.82802 4.83921 4.85436 4.86703 4.88485 4.91381 4.92763 4.93162 4.94713 4.94757 4.97524 4.99309 5.01576 5.04716 5.05373 5.10234 5.13968 5.15218 5.17503 5.19254 5.20346 5.22325 5.24991 5.31314 5.32680 5.34001 5.34490 5.36853 5.42471 5.46535 5.48162 5.51338 5.53520 5.56311 5.61589 5.64498 5.64573 5.65993 5.68995 5.72002 5.76601 5.77575 5.78995 5.80091 5.81811 5.85055 5.88616 5.90628 5.93023 5.94628 5.95261 5.96028 6.01167 6.01929 6.06200 6.15967 6.16757 6.29915 6.31417 6.33684 6.38915 6.42839 6.49438 6.52371 6.52490 6.54090 6.54463 6.57162 6.58456 6.59943 6.60228 6.60866 6.62537 6.63069 6.64241 6.66395 6.68208 6.69878 6.73468 6.74904 6.76761 6.80462 6.80689 6.83950 6.85820 6.87996 6.88837 6.90250 6.95101 6.99235 7.05272 7.07967 7.09203 7.12552 7.13592 7.14680 7.15326 7.17030 7.17213 7.18512 7.23627 7.24841 7.25326 7.27744 7.28722 7.29172 7.30214 7.30593 7.31002 7.31743 7.34192 7.35032 7.35891 7.37141 7.38165 7.38822 7.40809 7.42206 7.43538 7.44393 7.45706 7.46469 7.47015 7.48080 7.50009 7.51144 7.51781 7.52037 7.54636 7.54699 7.55615 7.59720 7.63622 7.64601 7.65700 7.67793 7.68794 7.69892 7.70067 7.71712 7.72901 7.79744 7.86006 7.86596 7.88385 7.91839 7.92937 7.94497 7.95198 7.95676 7.97190 7.97933 7.98132 7.99327 8.02598 8.04988 8.06021 8.10299 8.11831 8.13908 8.14991 8.18254 8.23849 8.28695 8.30915 8.31280 8.33677 8.36522 8.37284 8.43904 8.47586 8.48332 8.51980 8.53895 8.58204 8.63396 8.70793 9.02377 9.09173 9.16211 9.38454 9.38864 10.36300 10.63181 10.84180 11.24209 11.40973 14.44267 14.45697 14.50642 14.52898 14.60026 14.68224 14.85467 15.05619 15.10752 15.12494 19.29823 19.32075 19.33015 19.35668 19.36548 19.36870 19.38411 19.40136 19.41440 19.45526 19.45867 19.47245 19.63221 19.84899 19.86772 23.99124 24.12869 24.24720 24.40985 24.42621 24.54096 24.95059 24.96351 24.97073 24.99796 25.15305 25.35837 25.37258 25.39280 25.41111 25.77690 25.79210 36.15613 50.29127 50.46673 66.98773 67.04820 67.06256 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 F F F O O N C C C C 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 -0.468068 -0.493674 -0.551047 -0.725943 -0.808525 -0.779735 0.167002 0.458762 0.695260 0.645500 0.025244 -0.555705 0.600074 -0.358758 -0.502365 -0.484126 -0.378561 -0.288796 -0.347739 0.157159 1.708602 -0.228588 -0.247270 0.176717 0.214445 0.291443 0.161469 0.164319 0.144538 0.177870 0.167869 0.170259 0.148789 0.152662 0.165690 0.154471 0.150393 0.160104 0.160256 -0.00000 -3.4264 5.4165 -0.9104 6.4736 -113.7423 -123.4287 -135.0277 -18.5802 4.7064 1.6085 10.3239 0.6375 -10.9615 -18.5802 4.7064 1.6085 -178.5634 -5.3610 9.4138 3.7521 -0.3758 -32.9779 -4.9004 -0.6230 6.4951 30.3105 -8473.9888 -2172.2153 -887.7961 -136.7219 94.5931 9.5705 14.2215 -86.0917 -41.4810 -1786.5872 -1661.1515 -478.1766 -4.3774 51.3515 -15.0164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 APULGAR 2021-12-24T00:00:00.000 0 Single Point flutolanil CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1162.6654951 RMSD=6.639e-09 Dipole=-1.3940781,0.0321617,2.1312481 Quadrupole=8.1733089,-7.3438386,-0.8294704,-1.597147,-14.1364386,-2.0432266 PG=C01 [X(C17H16F3N1O2)] 0 -2.4148075622 0.4985875144 -2.5747136555 0 -1.8015144129 -1.317756643 -1.5435695395 0 -3.8374884164 -1.1052121141 -2.2599374851 0 4.5617452077 -0.0208968337 0.0205753552 0 -0.2531920906 0.9837941138 -0.5278703675 0 -0.1587799506 -0.4100528759 1.2974371001 0 4.316920832 0.8448896635 -1.1240191204 0 -2.2824685575 0.50547286 0.6304195597 0 1.2153147185 -0.7208595141 1.4140947271 0 3.5307524792 -0.5193453074 0.7621268032 0 -3.2300866935 0.1771225694 -0.3540242366 0 2.1912141346 -0.160792703 0.5800218827 0 -0.7975107583 0.380521973 0.3935444695 0 5.6388529291 1.5456318653 -1.3872232643 0 3.8371132235 0.02449393 -2.3145011322 0 1.5719671056 -1.6293108351 2.4179399062 0 3.8942488526 -1.4273193329 1.7644469496 0 -2.7232248121 1.0437493189 1.8414658578 0 -4.5862550597 0.4041264786 -0.122556542 0 2.9113976425 -1.971426757 2.5823134855 0 -2.8192135739 -0.4302192678 -1.6716745401 0 -4.0789250085 1.274804926 2.0669243196 0 -5.0104425598 0.9581357657 1.0833279948 0 3.566582567 1.5904941904 -0.8430654921 0 1.8944875877 0.5296520293 -0.1891055265 0 -0.7551211671 -0.8774075937 1.9684806862 0 6.4178437951 0.8167417948 -1.6296406484 0 5.5334325698 2.2331163938 -2.2305803369 0 5.9546316754 2.1175825042 -0.511124527 0 2.9111643915 -0.5099853809 -2.0931932793 0 4.6007202447 -0.7055703373 -2.5991049647 0 3.6514495843 0.6836535505 -3.167091701 0 0.8085661217 -2.0621865975 3.0555045506 0 4.9387191061 -1.68922492 1.8850531969 0 -1.9963202447 1.3012129629 2.6034703373 0 -5.313352624 0.1405459131 -0.8797674782 0 3.1906340461 -2.6749915333 3.3588026296 0 -4.4016009322 1.703658324 3.0086867671 0 -6.0665513884 1.1337845125 1.2507298952