Gaussian 16 GINC-CIBELES2-320 APULGAR Optimization indanofan CONF1 octanol EM64L-G16RevC.01 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 89 89 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C20H17ClO3)] C1[X(C20H17ClO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 323.6651999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9185,-.8357,-.3553;.5885,1.063,-2.3094;.6954,.4769,2.3738;3.0811,-.7008,-1.5048;.4947,1.7962,-1.1019;1.7551,1.807,-.2611;2.1319,.4687,.4073;.5034,2.477,-2.3988;3.4548,.6496,1.1668;-.8094,1.6578,-.3796;1.0308,-.0396,1.335;2.2379,-.6338,-.6436;.4677,-1.2733,.7551;1.1562,-1.6067,-.4049;3.9626,-.5951,1.8794;-1.6778,.6194,-.6918;-1.1503,2.5601,.6244;-.6094,-2.0282,1.1957;.7884,-2.7049,-1.1685;-2.8593,.485,.0199;-2.3378,2.4125,1.3207;-.9853,-3.1203,.4305;-.2949,-3.4545,-.7383;-3.203,1.3661,1.0302;2.5975,2.1064,-.8897;1.6674,2.5681,.5177;-.4256,2.8692,-2.8032;1.404,2.9866,-2.7321;3.3211,1.4595,1.8879;4.2054,.9956,.452;4.1527,-1.4194,1.1903;4.9047,-.3759,2.3825;3.2684,-.9505,2.6425;-1.4321,-.0891,-1.4712;-.4859,3.3793,.8694;-1.1505,-1.7646,2.0951;1.3209,-2.9642,-2.0744;-2.5957,3.1136,2.1034;-1.8307,-3.723,.7352;-.6183,-4.3108,-1.3155;-4.1238,1.2441,1.5845; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393186/Gau-32258.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393186/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/indanofan/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization indanofan CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 12 12 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 20 5 8 11 12 6 8 10 7 25 26 9 11 12 27 28 15 29 30 16 17 13 14 14 18 19 31 32 33 20 34 21 35 22 36 23 37 24 24 38 23 39 40 41 1.734 1.4157 1.4194 1.2076 1.2071 1.5152 1.4648 1.4972 1.5426 1.0929 1.0924 1.5361 1.5269 1.5268 1.0865 1.0871 1.5216 1.0927 1.0927 1.3892 1.3923 1.4749 1.4744 1.3896 1.3871 1.3872 1.0911 1.0903 1.0911 1.3858 1.0816 1.3845 1.0828 1.3854 1.0822 1.3859 1.0823 1.3839 1.3885 1.082 1.3981 1.082 1.0821 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 6 8 5 5 5 7 7 25 6 6 6 9 9 11 2 2 5 5 27 7 7 7 15 15 29 5 5 16 3 3 7 4 4 7 11 11 14 12 12 13 9 9 9 31 31 32 10 10 20 10 10 21 13 13 22 14 14 23 1 1 16 17 17 24 18 18 23 19 19 22 20 20 21 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 6 10 8 10 10 7 25 26 25 26 26 9 11 12 11 12 12 27 28 27 28 28 15 29 30 29 30 30 16 17 17 7 13 13 7 14 14 14 18 18 13 19 19 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 16 24 24 24 38 38 23 39 39 22 40 40 21 41 41 114.9546 114.9172 118.8851 117.2259 118.3794 115.9389 108.9001 109.4993 107.3761 108.3718 106.321 108.806 112.0805 110.1917 111.0901 111.4427 103.1758 115.7389 115.8924 119.4879 119.6216 115.1533 115.0017 107.9544 107.7875 109.7607 109.6383 106.326 120.3425 120.0846 119.5663 125.4879 126.1523 108.3537 125.431 126.253 108.3046 109.8645 128.8164 121.2814 109.8974 128.8846 121.2115 112.3566 109.8768 112.4374 107.0222 107.8498 107.0126 119.3438 120.6334 120.016 120.2348 120.2155 119.5491 117.6668 121.3053 121.018 117.6795 121.3317 120.9861 118.917 119.414 121.6634 120.6421 119.9434 119.4136 121.0758 119.7141 119.2087 121.0806 119.7378 119.181 118.5373 120.9125 120.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 8 8 8 10 10 10 6 6 10 10 2 2 6 6 8 8 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 12 12 12 6 6 9 9 12 12 6 6 9 9 11 11 7 7 7 29 29 29 30 30 30 5 5 17 17 5 5 16 16 3 3 7 7 4 4 7 7 11 11 18 18 11 11 14 14 12 12 13 13 10 10 34 34 10 10 35 35 13 13 36 36 14 14 37 37 1 1 16 16 17 17 38 38 18 18 39 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 7 25 26 7 25 26 7 25 26 27 28 27 28 16 17 16 17 16 17 9 11 12 9 11 12 9 11 12 15 29 30 15 29 30 15 29 30 3 13 3 13 3 13 4 14 4 14 4 14 31 32 33 31 32 33 31 32 33 20 34 20 34 21 35 21 35 14 18 14 18 13 19 13 19 12 19 12 19 22 36 22 36 23 37 23 37 1 24 1 24 24 38 24 38 23 39 23 39 22 40 22 40 21 41 21 41 20 41 20 41 19 40 19 40 -69.8764 51.2924 167.1633 -136.813 -15.6442 100.2267 69.7652 -169.066 -53.1952 -152.7385 -0.7036 0.377 152.4119 16.5695 -164.3665 -123.0869 55.9772 83.3536 -97.5823 177.77 -58.9753 55.3098 55.7889 179.0436 -66.6714 -58.6798 64.5749 178.86 -179.784 57.3102 -57.1642 56.3704 -66.5354 178.9902 -58.0825 179.0116 64.5373 -67.8537 113.0018 54.105 -125.0396 173.6229 -5.5217 67.6852 -113.4825 -53.2092 125.6232 -172.4835 6.3488 60.5612 179.5922 -61.337 -177.5044 -58.4734 60.5974 -61.0599 57.9711 177.0419 177.8847 -1.1666 -1.1842 179.7645 -178.135 1.5571 0.9363 -179.3716 -176.3801 5.8644 2.7573 -174.9982 173.7419 -7.1905 -5.0783 173.9893 1.4408 -177.7106 179.3946 0.2432 176.8559 -2.0105 -0.6739 -179.5403 -178.6282 0.7845 0.3466 179.7593 -178.6559 0.4712 0.4014 179.5284 0.0446 179.7013 -179.6495 0.0072 0.526 -179.0488 179.3958 -0.179 -0.4926 179.2236 -179.9075 -0.1912 179.6216 -0.2713 0.4988 -179.3941 -0.7554 179.1379 179.586 -0.5207 0.0561 -179.6617 179.633 -0.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2293.9902058607 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.27D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 8.51D-07 NBFU= 633 Berny optimization. local minimum Step number 49 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00359 0.00463 0.00557 0.00670 0.01089 0.01133 0.01352 0.01628 0.01811 0.01992 0.02095 0.02155 0.02202 0.02224 0.02233 0.02236 0.02254 0.02271 0.02280 0.02295 0.02345 0.02373 0.02661 0.02812 0.03096 0.03518 0.03648 0.03803 0.04137 0.04604 0.04754 0.04969 0.05330 0.05537 0.05690 0.06334 0.08147 0.08538 0.09194 0.11909 0.12412 0.13169 0.13776 0.14941 0.15592 0.15835 0.15953 0.15983 0.15994 0.15999 0.16000 0.16031 0.16055 0.16099 0.16281 0.17640 0.18851 0.19074 0.19508 0.21846 0.21992 0.22190 0.22538 0.22716 0.23115 0.23431 0.23927 0.24332 0.24845 0.24935 0.25684 0.26529 0.27392 0.28764 0.28942 0.29451 0.30621 0.31348 0.31743 0.33011 0.33451 0.34463 0.34489 0.34537 0.34598 0.34662 0.34802 0.34829 0.35018 0.35162 0.35232 0.35705 0.35716 0.35734 0.35760 0.35780 0.35787 0.35811 0.35881 0.36317 0.37997 0.40256 0.43157 0.43579 0.43782 0.45425 0.46784 0.47145 0.47484 0.47752 0.47938 0.48178 0.49966 0.64449 0.94713 1.01062 -3.94421147e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34156 2.73234 2.72416 2.30053 2.29855 2.87776 2.78649 2.84528 2.94113 2.06336 2.06686 2.92244 2.90497 2.90681 2.05380 2.05479 2.89145 2.06765 2.06712 2.64029 2.64221 2.79187 2.79622 2.64696 2.63101 2.63082 2.06748 2.06608 2.06707 2.62396 2.04310 2.63033 2.04712 2.63145 2.04713 2.63251 2.04774 2.62727 2.63468 2.04849 2.65354 2.04845 2.04860 2.04600 1.99485 1.99969 2.05830 2.06775 2.06281 2.05254 1.87531 1.90389 1.87393 1.87625 1.87490 1.89658 1.94506 1.94597 1.93521 1.94336 1.79705 2.00438 2.00850 2.07640 2.08653 2.02758 2.00275 1.87586 1.87279 1.91891 1.91631 1.87224 2.09389 2.10175 2.08743 2.17878 2.21085 1.89342 2.18355 2.20912 1.89038 1.91739 2.24867 2.11623 1.91812 2.25103 2.11342 1.94917 1.91962 1.95249 1.87635 1.88645 1.87664 2.07903 2.09651 2.10734 2.09841 2.09609 2.08856 2.05486 2.10760 2.12050 2.05556 2.10800 2.11947 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-0.00003 -0.00001 3.34160 2.73238 2.72416 2.30053 2.29854 2.87774 2.78651 2.84527 2.94117 2.06336 2.06686 2.92244 2.90497 2.90678 2.05380 2.05479 2.89146 2.06766 2.06712 2.64030 2.64221 2.79187 2.79621 2.64696 2.63101 2.63082 2.06749 2.06608 2.06708 2.62396 2.04310 2.63033 2.04712 2.63146 2.04713 2.63251 2.04774 2.62727 2.63467 2.04849 2.65354 2.04845 2.04860 2.04599 1.99486 1.99967 2.05829 2.06776 2.06281 2.05256 1.87533 1.90386 1.87387 1.87627 1.87492 1.89661 1.94507 1.94591 1.93523 1.94337 1.79705 2.00435 2.00848 2.07640 2.08654 2.02759 2.00276 1.87585 1.87280 1.91891 1.91630 1.87224 2.09390 2.10174 2.08743 2.17878 2.21086 1.89342 2.18353 2.20912 1.89040 1.91739 2.24868 2.11622 1.91812 2.25103 2.11343 1.94917 1.91963 1.95250 1.87634 1.88645 1.87663 2.07902 2.09651 2.10735 2.09842 2.09609 2.08855 2.05487 2.10759 2.12050 2.05556 2.10800 2.11947 2.07476 2.07794 2.13045 2.10593 2.09306 2.08415 2.11271 2.09008 2.08033 2.11353 2.08930 2.08031 2.06498 2.10652 2.11168 -1.39406 0.72052 2.74790 -2.55603 -0.44145 1.58593 1.04609 -3.12252 -1.09514 -2.68102 -0.00542 0.00137 2.67698 0.21956 -2.93885 -2.21873 0.90605 1.38458 -1.77383 2.94920 -1.19644 0.80085 0.83387 2.97141 -1.31448 -1.17877 0.95878 2.95608 3.11530 0.97529 -1.03350 0.97181 -1.16820 3.10620 -1.01801 3.12516 1.11638 -1.18360 1.97454 0.93158 -2.19346 3.01171 -0.11333 1.18832 -1.96975 -0.93311 2.19201 -3.00758 0.11754 1.04996 3.13174 -1.06716 -3.11661 -1.03483 1.04946 -1.06071 1.02107 3.10536 3.10683 -0.00844 -0.01809 -3.13336 -3.11276 0.01161 0.01208 3.13645 -3.05441 0.13290 0.07025 -3.02563 3.04236 -0.13710 -0.08245 3.02128 0.00766 -3.09956 3.10760 0.00038 3.08279 -0.03632 -0.00850 -3.12761 -3.09185 0.03118 0.00816 3.13120 -3.12200 0.01005 -0.00690 3.12515 0.00242 3.13493 -3.12203 0.01049 0.00808 -3.12097 3.12701 -0.00203 -0.00857 3.12335 -3.13148 0.00044 3.13628 -0.00356 0.00425 -3.13559 -0.01049 3.12934 3.14013 -0.00322 0.00045 -3.13151 3.12957 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000536 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.885398e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 20 5 8 11 12 6 8 10 7 25 26 9 11 12 27 28 15 29 30 16 17 13 14 14 18 19 31 32 33 20 34 21 35 22 36 23 37 24 24 38 23 39 40 41 1.7683 1.4459 1.4416 1.2174 1.2163 1.5228 1.4745 1.5057 1.5564 1.0919 1.0937 1.5465 1.5372 1.5382 1.0868 1.0873 1.5301 1.0942 1.0939 1.3972 1.3982 1.4774 1.4797 1.4007 1.3923 1.3922 1.0941 1.0933 1.0938 1.3885 1.0812 1.3919 1.0833 1.3925 1.0833 1.3931 1.0836 1.3903 1.3942 1.084 1.4042 1.084 1.0841 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 6 8 5 5 5 7 7 25 6 6 6 9 9 11 2 2 5 5 27 7 7 7 15 15 29 5 5 16 3 3 7 4 4 7 11 11 14 12 12 13 9 9 9 31 31 32 10 10 20 10 10 21 13 13 22 14 14 23 1 1 16 17 17 24 18 18 23 19 19 22 20 20 21 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 6 10 8 10 10 7 25 26 25 26 26 9 11 12 11 12 12 27 28 27 28 28 15 29 30 29 30 30 16 17 17 7 13 13 7 14 14 14 18 18 13 19 19 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 16 24 24 24 38 38 23 39 39 22 40 40 21 41 41 114.2965 114.5737 117.9321 118.4731 118.1906 117.6017 107.4475 109.0847 107.368 107.5014 107.4236 108.6661 111.4439 111.4958 110.8794 111.3463 102.9633 114.8423 115.0786 118.969 119.5492 116.1718 114.7491 107.4788 107.3032 109.9456 109.7964 107.2714 119.9709 120.4211 119.6009 124.8351 126.6725 108.4848 125.1084 126.5732 108.3108 109.8585 128.8395 121.251 109.9004 128.9743 121.0903 111.679 109.9864 111.8695 107.5072 108.0859 107.5234 119.1198 120.121 120.7417 120.23 120.0969 119.6658 117.7348 120.7566 121.4957 117.7747 120.7796 121.4369 118.8755 119.0579 122.0644 120.6611 119.924 119.4128 121.0491 119.7527 119.1944 121.0967 119.7078 119.1932 118.3152 120.6943 120.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 8 8 8 10 10 10 6 6 10 10 2 2 6 6 8 8 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 12 12 12 6 6 9 9 12 12 6 6 9 9 11 11 7 7 7 29 29 29 30 30 30 5 5 17 17 5 5 16 16 3 3 7 7 4 4 7 7 11 11 18 18 11 11 14 14 12 12 13 13 10 10 34 34 10 10 35 35 13 13 36 36 14 14 37 37 1 1 16 16 17 17 38 38 18 18 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 7 25 26 7 25 26 7 25 26 27 28 27 28 16 17 16 17 16 17 9 11 12 9 11 12 9 11 12 15 29 30 15 29 30 15 29 30 3 13 3 13 3 13 4 14 4 14 4 14 31 32 33 31 32 33 31 32 33 20 34 20 34 21 35 21 35 14 18 14 18 13 19 13 19 12 19 12 19 22 36 22 36 23 37 23 37 1 24 1 24 24 38 24 38 23 39 23 39 22 40 22 40 21 41 21 41 20 41 20 41 19 40 19 -79.8626 41.296 157.4554 -146.4393 -25.2807 90.8787 59.9467 -178.8947 -62.7353 -153.6109 -0.3125 0.0786 153.377 12.576 -168.3913 -127.1267 51.906 79.3278 -101.6396 168.9753 -68.5547 45.8837 47.7755 170.2455 -75.3161 -67.5392 54.9308 169.3692 178.4848 55.8709 -59.2241 55.6736 -66.9403 177.9647 -58.3338 179.0523 63.9573 -67.8199 113.1287 53.3682 -125.6832 172.5501 -6.5012 68.0921 -112.8539 -53.4569 125.5971 -172.3138 6.7402 60.1516 179.4298 -61.1495 -178.5748 -59.2966 60.1241 -60.78 58.4981 177.9189 178.003 -0.4867 -1.0377 -179.5273 -178.3421 0.6716 0.6942 179.7078 -174.9969 7.6169 4.0323 -173.3539 174.3109 -7.8583 -4.7255 173.1053 0.4352 -177.5957 178.0539 0.023 176.6336 -2.0771 -0.4905 -179.2012 -177.1494 1.7888 0.4688 179.4069 -178.8752 0.5759 -0.3952 179.0559 0.1366 179.6154 -178.8813 0.5975 0.4663 -178.8174 179.1669 -0.1167 -0.492 178.9545 -179.4227 0.0238 179.6936 -0.2027 0.2435 -179.6528 -0.6005 179.2955 179.918 -0.186 0.0247 -179.4246 179.3124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0567119890 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9185,-.8357,-.3552;.5885,1.063,-2.3094;.6954,.4769,2.3738;3.0811,-.7008,-1.5048;.4947,1.7962,-1.1019;1.7551,1.807,-.2611;2.1319,.4687,.4073;.5034,2.477,-2.3988;3.4548,.6496,1.1668;-.8094,1.6578,-.3796;1.0308,-.0396,1.335;2.2379,-.6338,-.6436;.4677,-1.2733,.7551;1.1562,-1.6067,-.4049;3.9626,-.5951,1.8794;-1.6778,.6194,-.6918;-1.1503,2.5601,.6244;-.6094,-2.0282,1.1957;.7884,-2.7049,-1.1685;-2.8593,.485,.0199;-2.3378,2.4124,1.3207;-.9853,-3.1203,.4305;-.2949,-3.4545,-.7383;-3.203,1.3661,1.0302;2.5975,2.1064,-.8897;1.6674,2.5681,.5177;-.4256,2.8692,-2.8032;1.404,2.9866,-2.7321;3.3211,1.4595,1.8879;4.2054,.9955,.452;4.1527,-1.4194,1.1903;4.9047,-.3759,2.3825;3.2684,-.9505,2.6425;-1.4321,-.0891,-1.4712;-.4859,3.3793,.8694;-1.1505,-1.7646,2.0951;1.3209,-2.9642,-2.0744;-2.5957,3.1136,2.1034;-1.8307,-3.723,.7352;-.6184,-4.3108,-1.3155;-4.1238,1.2441,1.5845; 0.000000 5.266496 0.000000 5.518946 4.720914 0.000000 7.094609 3.157789 4.703412 0.000000 5.192323 1.415713 3.723111 3.617585 0.000000 6.259575 2.471870 3.136027 3.097476 1.515209 0.000000 6.236167 3.180502 2.435300 2.434106 2.592383 1.542644 0.000000 5.890963 1.419414 5.178334 4.188369 1.464751 2.566231 3.815688 0.000000 7.673788 4.524367 3.016728 3.016721 3.901736 2.503392 1.536058 4.976233 0.000000 3.985538 2.455960 3.352686 4.686715 1.497170 2.571591 3.268720 2.543953 4.646590 0.000000 5.290187 3.833142 1.207609 3.564487 3.097791 2.546000 1.526914 4.533547 2.525644 3.034415 0.000000 6.166458 2.893839 3.566218 1.207065 3.025476 2.517290 1.526790 3.970645 2.530861 3.821949 2.392768 0.000000 4.545622 3.855357 2.394789 3.502130 3.587595 3.489716 2.434124 4.900326 3.576237 3.392613 1.474877 2.345072 0.000000 5.133107 3.328180 3.503560 2.394961 3.535995 3.468864 2.432911 4.591178 3.583951 3.810699 2.344971 1.474429 1.389553 0.000000 8.195279 5.628491 3.473900 3.498731 5.160727 3.901896 2.578811 6.301348 1.521568 5.740291 3.033202 3.056428 3.733394 3.757309 0.000000 2.692771 2.819466 3.879516 5.005139 2.504566 3.658015 3.967967 3.335049 5.458808 1.389222 3.446599 4.111686 3.206087 3.615183 6.316690 0.000000 4.489348 3.724454 3.287365 5.750806 2.503938 3.129296 3.897922 3.446938 5.015008 1.392265 3.467073 4.825831 4.162876 4.872543 6.137739 2.403558 0.000000 3.844152 4.824458 3.060378 4.761711 4.596042 4.735129 3.790829 5.869874 4.867081 4.013497 2.581468 3.665330 1.387087 2.420015 4.839823 3.422549 4.655246 0.000000 5.129333 3.941881 4.762406 3.063595 4.511131 4.702667 3.789413 5.333581 4.880116 4.712604 3.664725 2.581892 2.419277 1.387195 4.880192 4.166605 5.890106 2.828634 0.000000 1.734028 4.200742 4.263470 6.246509 3.771823 4.808248 5.006220 4.596286 6.419464 2.395217 4.139768 5.260558 3.834163 4.547481 7.152802 1.385756 2.755411 3.572223 4.989331 0.000000 3.982186 4.853966 3.749093 6.858563 3.777773 4.429463 4.958864 4.680921 6.056772 2.407562 4.166535 5.837371 4.666338 5.598113 7.003721 2.774986 1.384466 4.766769 6.492782 2.383092 0.000000 3.799985 5.242471 4.420502 5.112241 5.358197 5.680341 4.753757 6.446024 5.870979 4.849470 3.791217 4.210236 2.372352 2.752217 5.740862 3.965381 5.686071 1.385434 2.423998 4.083904 5.764736 0.000000 4.487186 4.863801 5.110972 4.423559 5.322174 5.666923 4.753251 6.211115 5.876505 5.150662 4.209256 3.792244 2.751330 2.373004 5.758037 4.302485 6.226099 2.423535 1.385901 4.761354 6.544746 1.398050 0.000000 2.698009 5.061605 4.218252 7.084371 4.289979 5.142447 5.445592 5.170106 6.697583 2.793219 4.471460 6.033649 4.529418 5.468036 7.477507 2.418468 2.409176 4.274958 6.110537 1.383931 1.388483 5.040320 5.901064 0.000000 7.169303 2.672136 4.113798 2.914276 2.136106 1.092855 2.140335 2.607631 2.661979 3.473915 3.465420 2.774586 4.320131 4.012466 4.102411 4.530837 4.067393 5.632695 5.147720 5.764736 5.416242 6.472831 6.269998 6.154622 0.000000 6.599236 3.379574 2.960255 4.095694 2.143417 1.092411 2.152998 3.141478 2.701182 2.787182 2.805968 3.453389 4.031336 4.305998 4.138607 4.055973 2.819722 5.173887 5.605363 5.007803 4.087859 6.277102 6.457556 5.042676 1.748908 0.000000 5.649694 2.129451 5.812166 5.169897 2.211925 3.513715 4.755047 1.086467 5.978641 2.736516 5.263766 4.901908 5.533503 5.318638 7.292772 3.329834 3.516995 6.325278 5.934348 4.424583 4.568530 6.829648 6.653599 4.966749 3.658169 3.936941 0.000000 6.970526 2.131710 5.733306 4.232759 2.213909 2.760552 4.089675 1.087108 4.986782 3.492696 5.083177 4.261937 5.584256 5.155217 6.375034 4.389105 4.239359 6.680504 5.934393 5.657457 5.545743 7.280466 6.953415 6.164862 2.365058 3.287140 1.834736 0.000000 7.919013 5.024105 2.845273 4.029340 4.128073 2.681621 2.142017 5.229754 1.092690 4.716125 2.792572 3.458904 4.110138 4.398400 2.152525 5.687687 4.774979 5.300163 5.753149 6.529629 5.766456 6.453196 6.642333 6.580860 2.942301 2.416814 6.166945 5.229860 0.000000 8.366725 4.551027 4.035104 2.823281 4.101831 2.677821 2.139846 4.901665 1.092695 5.126238 3.453874 2.779563 4.382899 4.099261 2.150975 6.005168 5.582161 5.733917 5.291030 7.096261 6.750920 6.624499 6.439943 7.440145 2.370563 2.986369 5.962619 4.685129 1.749060 0.000000 8.238525 5.577974 4.116966 2.988025 5.382883 4.273708 2.874311 6.432811 2.183700 6.046201 3.416294 2.765319 3.713512 3.399854 1.091074 6.457110 6.654195 4.800833 4.305221 7.359671 7.538321 5.465317 5.257636 7.867082 4.379102 4.746488 7.436464 6.507954 3.076807 2.525840 0.000000 9.249614 6.535575 4.294828 4.306049 6.025559 4.655458 3.507594 7.097251 2.152216 6.664567 4.027100 4.041737 4.810500 4.830741 1.090305 7.332930 6.955130 5.877401 5.914195 8.161067 7.833004 6.784877 6.801004 8.402283 4.710860 4.756533 8.113813 7.051237 2.474153 2.469121 1.753768 0.000000 7.787878 5.979723 2.954649 4.159012 5.409110 4.280708 2.881292 6.693848 2.184681 5.706588 2.747018 3.458451 3.392704 3.765467 1.091061 6.168266 5.993482 4.276909 4.873607 6.818189 6.669777 5.262614 5.513378 7.060120 4.719218 4.411176 7.608633 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5.138033 3.465089 2.782610 4.397107 4.106920 2.161348 6.000569 5.640070 5.757449 5.305908 7.114023 6.827439 6.652488 6.464151 7.499197 2.337657 3.125225 5.938918 4.664845 1.761936 0.000000 8.245620 5.669000 4.097288 2.996182 5.395500 4.293411 2.872249 6.518834 2.185159 5.976826 3.405087 2.761961 3.715335 3.395054 1.094063 6.442177 6.475164 4.821654 4.316703 7.284647 7.325811 5.496239 5.284669 7.706363 4.400111 4.792548 7.497995 6.636054 3.083295 2.526463 0.000000 9.504584 6.582458 4.286169 4.327205 6.066746 4.683907 3.524598 7.126587 2.163352 6.739052 4.036905 4.059494 4.832301 4.847564 1.093323 7.484166 6.976458 5.916425 5.942725 8.326410 7.890068 6.832648 6.843855 8.530291 4.680041 4.844467 8.146271 7.056703 2.493844 2.486381 1.764088 0.000000 8.174964 6.160812 2.921436 4.179543 5.474860 4.284799 2.882561 6.769257 2.187360 5.773771 2.734316 3.468490 3.401213 3.774955 1.093848 6.403009 5.885077 4.306130 4.898008 7.035795 6.586173 5.303770 5.551647 7.136869 4.684797 4.407780 7.677776 6.958818 2.527433 3.083004 1.771021 1.764096 0.000000 2.862887 2.440987 5.113226 4.202094 2.717117 3.950446 4.216650 3.289689 5.737343 2.153400 4.243645 3.699429 3.665991 3.298001 6.560944 1.081162 3.397818 4.090461 3.394510 2.152145 3.870292 4.136079 3.811788 3.408733 4.570297 4.649500 3.295206 4.317294 6.257971 6.003873 6.392758 7.594833 6.644781 0.000000 5.615024 4.133060 3.074753 5.720581 2.727862 2.945252 3.731550 3.613260 4.761619 2.155820 3.325638 4.783811 4.152114 4.907854 5.894601 3.399495 1.083290 4.693594 5.993533 3.846843 2.145582 5.796238 6.360583 3.398002 3.866137 2.364652 3.817692 4.177540 4.444063 5.347281 6.453722 6.682111 5.732850 4.296236 0.000000 4.655427 6.008890 2.929490 5.681669 5.192013 5.161170 4.322174 6.606558 5.307654 4.244887 2.881438 4.514060 2.157441 3.416787 5.280228 4.166972 4.025805 1.083294 3.925117 3.836353 3.700023 2.165356 3.423382 3.597117 6.175479 5.250377 6.967895 7.400556 5.534811 6.263792 5.409941 6.255707 4.552493 4.782244 4.565970 0.000000 5.049114 4.402245 5.681524 2.934215 4.922949 5.160744 4.324868 5.797844 5.323110 4.965426 4.512046 2.885916 3.415817 2.157859 5.334312 4.345917 6.055970 3.925480 1.083619 5.006068 6.541956 3.424171 2.165526 6.088341 5.519018 6.103130 6.332352 6.445699 6.284026 5.517919 4.596874 6.299361 5.506647 3.703801 6.735765 5.008645 0.000000 4.874395 5.865347 4.069373 7.369898 4.668005 5.149179 5.504715 5.565121 6.637827 3.400556 4.506832 6.286082 4.779155 5.828558 7.429551 3.873214 2.148930 4.574933 6.596083 3.374719 1.084016 5.493578 6.428971 2.145546 6.171918 4.717311 5.446974 6.349858 6.384062 7.410832 7.910783 8.298189 6.963294 4.954302 2.468859 4.056893 7.502302 0.000000 3.865297 6.696088 5.198766 6.221025 6.364676 6.678003 5.800554 7.612571 6.916685 5.388576 4.717944 5.312706 3.372131 3.850945 6.733818 4.642874 5.625794 2.147621 3.407536 4.079898 5.171854 1.083994 2.152145 4.380379 7.581775 7.079594 7.846982 8.527486 7.434160 7.698724 6.467468 7.756043 6.159803 4.857914 6.448832 2.496455 4.308259 5.741560 0.000000 4.100966 6.050364 6.218140 5.201686 6.257908 6.676967 5.800653 7.280765 6.921629 5.682481 5.308094 4.721732 3.848684 3.372625 6.753902 4.722239 6.457626 3.406684 2.147712 4.661078 6.406843 2.152196 1.084072 5.571616 7.327824 7.407194 7.576943 8.136749 7.720444 7.412002 6.149732 7.772564 6.530724 4.369923 7.323237 4.307956 2.495536 7.247973 2.461703 0.000000 2.868439 6.141186 5.329599 7.594713 5.394711 6.247748 6.361749 6.250610 7.740700 3.889501 5.328052 6.579244 4.866773 5.683434 8.338862 3.409607 3.406030 4.196837 5.922687 2.154500 2.161141 4.482620 5.359072 1.082694 7.267733 6.222598 5.970082 7.255969 7.810712 8.479844 8.521488 9.350917 7.864337 4.299110 4.296419 3.888641 6.777083 2.484100 4.413654 5.883844 0.000000 C20H17ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0359,.4129,.7572;.4983,-1.9819,2.0244;1.3917,.1617,-2.4755;2.4372,.5087,2.1232;.5538,-2.0965,.5841;1.9015,-1.729,-.0222;2.2214,-.2169,-.2058;.4842,-3.2979,1.4361;3.7181,-.0678,-.5655;-.6977,-1.6559,-.1277;1.3322,.4183,-1.287;1.8648,.5916,1.0532;.4294,1.3917,-.6386;.7347,1.4887,.725;4.1769,1.3706,-.814;-1.6814,-.9455,.565;-.8751,-1.9354,-1.4862;-.6263,2.1086,-1.1952;-.0087,2.3063,1.5717;-2.8093,-.5115,-.1188;-2.0179,-1.4963,-2.1485;-1.3772,2.9192,-.3478;-1.0722,3.0167,1.0194;-2.9979,-.7716,-1.4715;2.676,-2.1501,.622;1.995,-2.2063,-1.0018;-.461,-3.8272,1.5237;1.3817,-3.888,1.6054;3.9049,-.678,-1.4542;4.2949,-.5041,.2552;4.0258,2.001,.0673;5.2441,1.3867,-1.051;3.6461,1.8282,-1.6539;-1.5493,-.7182,1.6137;-.1154,-2.4815,-2.0322;-.8634,2.0176,-2.2483;.2259,2.3703,2.6277;-2.1475,-1.7103,-3.2033;-2.2186,3.4769,-.7429;-1.6825,3.6496,1.6535;-3.8835,-.4178,-1.9841; 0.3406054 0.2202313 0.1904988 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= 659 659 659 659 659 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.34D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 8.90D-07 NBFU= 633 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 -5.66571117e-01 -4.10004202e-01 -3.67637649e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 6 6 6 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 1 -0.009094002 -0.011142525 -0.003245828 0.002074086 -0.018035953 -0.012779774 -0.003211767 0.007178160 0.012920184 0.011629764 0.000116390 -0.010506609 -0.000922997 0.006907497 0.011805868 0.003159061 0.005266185 -0.000434332 0.002318697 0.003093948 0.000903839 -0.000192911 0.015323718 -0.005535752 0.003705862 0.002829167 0.001235192 -0.000011141 0.001015936 -0.000562893 0.000283374 -0.006484287 -0.006570872 -0.007368945 -0.002854581 0.005036077 -0.001235995 0.001547892 0.004303195 0.003183058 -0.000656481 -0.003560930 0.002271106 -0.002793244 0.002264400 0.000404590 -0.003059607 -0.004354643 0.002498100 0.004243266 0.001361447 -0.002595702 0.000104662 0.004303421 0.001939077 -0.001999470 -0.004190478 0.004635716 0.005507383 0.001567936 -0.000899256 0.003270244 0.003178548 -0.003676283 -0.002648994 0.001981607 -0.001440897 -0.003813631 -0.002713224 -0.004262354 0.000311335 0.003627711 -0.000452502 -0.001195629 -0.001144961 -0.001179211 -0.000428362 0.000944762 -0.001260008 -0.001023794 0.000010645 0.001058889 -0.000722730 -0.000130860 -0.001340348 0.000500148 0.000987653 0.000319375 -0.000249966 -0.001533757 -0.000233517 -0.001152053 -0.001987872 0.001988445 0.000591742 0.001030711 -0.002092728 -0.000182528 0.000929365 0.001117973 0.000253903 -0.000026247 0.000842374 0.000213196 0.000177324 0.000017841 0.001219216 0.000691459 0.001065998 0.000656301 -0.000700315 -0.000428523 0.000928336 0.001085083 -0.001170346 -0.000789322 0.000436703 -0.000377489 -0.001255659 -0.000813717 -0.001066464 -0.000589808 0.000009935 0.018035953 0.004286386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1458.57541055612 -1458.57541273771 -0.000002181592 -1458.57541271637 0.000000021344 -1458.57541276995 -0.000000053577 -1458.57541277099 -0.000000001045 -1458.57541277155 -0.000000000557 -1458.57541277142 0.000000000131 -1458.57541277165 -0.000000000231 -1458.57541277176 -0.000000000112 -1458.57541277 9 1.453203632030e+03 -8.001712916587e+03 2.798656041631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245833215 LenY= 4245394309 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) PT643220.400S 2022-11-15T11:01:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O C C C 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 H 0.227893 -0.127868 -0.296808 -0.330523 0.280911 -1.107055 0.249280 0.159417 0.103907 -0.227894 0.056679 -0.026561 0.123143 -0.138866 -0.601913 -1.040624 -0.430900 -0.039917 -0.047743 1.069650 -0.347664 -0.310097 -0.225845 0.089359 0.191353 0.209081 0.181451 0.182934 0.187685 0.189569 0.154481 0.160967 0.154280 0.158717 0.151543 0.165060 0.167235 0.163846 0.173806 0.174261 0.173771 -0.00000 -101.55668 -19.14647 -19.13257 -19.13228 -10.27626 -10.27589 -10.24972 -10.24164 -10.22581 -10.20343 -10.20065 -10.20011 -10.19894 -10.19725 -10.19710 -10.19667 -10.19626 -10.18964 -10.18836 -10.18707 -10.18604 -10.18306 -10.17520 -10.15615 -9.47145 -7.23585 -7.22637 -7.22604 -1.08549 -1.06543 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0.71199 0.71496 0.71897 0.72271 0.72761 0.72944 0.73492 0.74075 0.74555 0.75514 0.75907 0.76093 0.77440 0.77937 0.78122 0.78647 0.78938 0.79517 0.80017 0.80779 0.80976 0.81755 0.81929 0.82909 0.83703 0.84275 0.84783 0.85083 0.86455 0.87251 0.87714 0.88155 0.88555 0.90085 0.90712 0.91964 0.92178 0.92455 0.93718 0.94784 0.95798 0.96221 0.97218 0.97323 0.98224 0.98876 0.99128 0.99646 1.00547 1.02062 1.03176 1.03614 1.05033 1.05541 1.05918 1.06181 1.06865 1.08737 1.09214 1.09895 1.11252 1.12500 1.13124 1.14163 1.14781 1.15701 1.15998 1.16480 1.17962 1.19011 1.19640 1.20158 1.21453 1.22546 1.23947 1.24739 1.26126 1.26475 1.28540 1.28886 1.29411 1.30313 1.30750 1.32401 1.32949 1.33541 1.34264 1.35508 1.37002 1.37423 1.38390 1.39050 1.43095 1.43832 1.47129 1.47670 1.48827 1.49851 1.50635 1.51031 1.52016 1.52802 1.53801 1.53991 1.54900 1.55436 1.55718 1.56637 1.57182 1.57707 1.57957 1.58837 1.59471 1.59641 1.60622 1.61100 1.62292 1.62580 1.63270 1.64379 1.65078 1.65832 1.66246 1.67460 1.68084 1.68840 1.69258 1.70230 1.70952 1.71741 1.72697 1.73139 1.73513 1.74525 1.75251 1.76745 1.77318 1.78050 1.78927 1.79699 1.80691 1.81806 1.82197 1.83625 1.84120 1.85245 1.85937 1.86563 1.87838 1.88651 1.89278 1.90485 1.92360 1.92621 1.92777 1.93661 1.93888 1.94627 1.95005 1.96114 1.96836 1.97326 1.98105 1.98998 1.99455 2.00666 2.01487 2.01883 2.02717 2.03456 2.04173 2.05659 2.06387 2.07077 2.07557 2.10133 2.10404 2.11495 2.13989 2.15128 2.15264 2.17310 2.20403 2.22522 2.22821 2.23136 2.27418 2.27636 2.29318 2.30189 2.30331 2.31705 2.32584 2.33374 2.34259 2.35261 2.36306 2.37187 2.39135 2.40738 2.42180 2.43122 2.43796 2.45027 2.45825 2.46567 2.48183 2.49059 2.51641 2.53147 2.56134 2.57707 2.57981 2.59814 2.59894 2.61487 2.62564 2.64647 2.64916 2.66947 2.67551 2.68263 2.68756 2.69338 2.70002 2.70844 2.72557 2.74360 2.75435 2.76632 2.77517 2.77803 2.78082 2.78390 2.78958 2.80487 2.80525 2.81628 2.82290 2.82631 2.83916 2.84161 2.84877 2.85921 2.86637 2.87449 2.87639 2.88809 2.89035 2.89588 2.90506 2.91026 2.92060 2.92586 2.94122 2.94624 2.95521 2.96634 2.96956 2.99572 3.00787 3.03458 3.04046 3.07482 3.07769 3.09428 3.12448 3.14028 3.14975 3.17758 3.18703 3.19655 3.20254 3.22173 3.23887 3.24509 3.25064 3.28036 3.29023 3.32550 3.34078 3.37344 3.37904 3.39953 3.41782 3.42757 3.44734 3.48368 3.50656 3.52538 3.53909 3.55693 3.58000 3.59406 3.63274 3.68226 3.71366 3.73607 3.74462 3.76593 3.80527 3.81929 3.82941 3.83226 3.84055 3.89585 3.92530 4.01562 4.01983 4.02202 4.05622 4.13160 4.13815 4.15019 4.16666 4.18511 4.21930 4.31017 4.35268 4.36891 4.54570 4.58408 4.83405 4.84618 5.14184 5.16755 5.18208 5.25701 5.27915 5.54601 5.62441 5.75977 5.83588 9.81712 23.62012 23.64335 23.81331 23.85732 23.88143 23.90072 23.91663 23.93359 23.95494 23.96685 23.97721 23.99148 24.02072 24.02422 24.06148 24.07698 24.08862 24.09921 24.17218 24.18023 25.99273 26.22163 26.76910 49.97386 50.03511 50.08760 215.81725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O C C C 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 H -0.019415 -0.155673 -0.309313 -0.326684 0.551173 -1.304437 0.649170 0.094138 0.053406 0.057619 -0.130083 -0.188252 0.647507 -0.311000 -0.604193 -0.831203 -0.850530 -0.124585 -0.095970 1.586155 -0.364518 -0.404886 -0.166690 -0.442948 0.189213 0.220207 0.184831 0.185411 0.185962 0.189541 0.156179 0.162174 0.156752 0.164438 0.162365 0.165975 0.168918 0.168790 0.176914 0.176739 0.176806 -0.00000 -6.42574478e-01 -1.98382422e-01 -1.08111370e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6333 -0.5042 -2.7479 3.2362 -149.6757 -125.3622 -159.7464 -10.5664 0.2569 3.6549 -4.7476 19.5659 -14.8183 -10.5664 0.2569 3.6549 37.8556 -25.4297 -4.3109 -5.3842 0.3176 -39.3242 -58.3077 2.6669 17.7946 -6.7593 -4639.4416 -2436.7795 -1675.4392 -78.6944 -2.0978 -163.2798 -38.9437 18.8392 53.3202 -1160.3724 -1069.3417 -637.8619 -14.3566 -6.0087 -21.5839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1458.5754128 7.983E-9 5.017E-6 -4.487545,15.5155526,-11.0280076,6.1287481,-0.8844617,-3.5025903 C01 [X(C20H17Cl1O3)] -0.8289643 0.4072347 0.8763803 -0.000003393 -0.000010645 0.000000254 -0.000002536 -0.000005633 -0.000014353 -0.000001084 0.000009289 0.000002877 -0.000002974 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-0.000001903 0.000003434 0.000002808 0.000001335 0.000001336 0.000007143 0.000000246 0.000001496 0.000006415 0.000002172 0.000001094 -0.000005772 -0.000001231 -0.000003130 -0.000001192 -0.000002470 0.000002447 0.000003396 0.000002611 0.000001967 -0.000002605 0.000005206 -0.000001670 0.000002158 -0.000003568 0.000003576 -0.000000238 0.000006252 0.000003441 -0.000003068 0.000008452 -0.000000654 -0.000000419 -0.000000656 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7614,-.9993,-1.267;.7716,1.437,-2.4569;1.0073,.6544,2.5405;2.8441,-.7768,-1.5753;.5726,1.9306,-1.1125;1.8161,1.8773,-.235;2.1895,.5082,.4041;.5785,2.8524,-2.2634;3.6086,.6151,1.0093;-.7537,1.5646,-.501;1.1677,.09,1.4738;2.1028,-.635,-.6215;.4492,-1.1077,.9924;.9888,-1.5269,-.2303;4.1031,-.6519,1.7104;-1.56,.5991,-1.1091;-1.1776,2.1708,.6855;-.6417,-1.7592,1.5618;.4516,-2.6108,-.9193;-2.7604,.245,-.5077;-2.3887,1.8046,1.2657;-1.1865,-2.8373,.8691;-.6465,-3.2579,-.357;-3.1931,.8299,.677;2.663,2.1927,-.8478;1.7117,2.602,.5775;-.3677,3.2388,-2.6331;1.4548,3.4673,-2.4535;3.6037,1.4531,1.7127;4.2904,.8782,.1954;4.1432,-1.5036,1.0249;5.113,-.4942,2.0985;3.4646,-.9257,2.5552;-1.2369,.1195,-2.0226;-.5567,2.917,1.1663;-1.0607,-1.4202,2.5015;.867,-2.9249,-1.8696;-2.7096,2.2733,2.189;-2.0483,-3.3561,1.273;-1.1003,-4.0949,-.8753;-4.1307,.5328,1.1297; Gaussian 16 GINC-CIBELES2-320 APULGAR Optimization indanofan CONF1 octanol EM64L-G16RevC.01 117 C1[X(C20H17ClO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7614,-.9993,-1.267;.7716,1.437,-2.4569;1.0073,.6544,2.5405;2.8441,-.7768,-1.5753;.5726,1.9306,-1.1125;1.8161,1.8773,-.235;2.1895,.5082,.4041;.5785,2.8524,-2.2634;3.6086,.6151,1.0093;-.7537,1.5646,-.501;1.1677,.09,1.4738;2.1028,-.635,-.6215;.4492,-1.1077,.9924;.9888,-1.5269,-.2303;4.1031,-.6519,1.7104;-1.56,.5991,-1.1091;-1.1776,2.1708,.6855;-.6417,-1.7592,1.5618;.4516,-2.6108,-.9193;-2.7604,.245,-.5077;-2.3887,1.8046,1.2657;-1.1865,-2.8373,.8691;-.6465,-3.2579,-.357;-3.1931,.8299,.677;2.663,2.1927,-.8478;1.7117,2.602,.5775;-.3677,3.2388,-2.6331;1.4548,3.4673,-2.4535;3.6037,1.4531,1.7127;4.2904,.8782,.1954;4.1432,-1.5036,1.0249;5.113,-.4942,2.0985;3.4646,-.9257,2.5552;-1.2369,.1195,-2.0226;-.5567,2.917,1.1663;-1.0607,-1.4202,2.5015;.867,-2.9249,-1.8696;-2.7096,2.2733,2.189;-2.0483,-3.3561,1.273;-1.1003,-4.0949,-.8753;-4.1307,.5328,1.1297; Optimization indanofan CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 12 12 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/indanofan/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 20 5 8 11 12 6 8 10 7 25 26 9 11 12 27 28 15 29 30 16 17 13 14 14 18 19 31 32 33 20 34 21 35 22 36 23 37 24 24 38 23 39 40 41 1.7683 1.4459 1.4416 1.2174 1.2163 1.5228 1.4745 1.5057 1.5564 1.0919 1.0937 1.5465 1.5372 1.5382 1.0868 1.0873 1.5301 1.0942 1.0939 1.3972 1.3982 1.4774 1.4797 1.4007 1.3923 1.3922 1.0941 1.0933 1.0938 1.3885 1.0812 1.3919 1.0833 1.3925 1.0833 1.3931 1.0836 1.3903 1.3942 1.084 1.4042 1.084 1.0841 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 6 8 5 5 5 7 7 25 6 6 6 9 9 11 2 2 5 5 27 7 7 7 15 15 29 5 5 16 3 3 7 4 4 7 11 11 14 12 12 13 9 9 9 31 31 32 10 10 20 10 10 21 13 13 22 14 14 23 1 1 16 17 17 24 18 18 23 19 19 22 20 20 21 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 6 10 8 10 10 7 25 26 25 26 26 9 11 12 11 12 12 27 28 27 28 28 15 29 30 29 30 30 16 17 17 7 13 13 7 14 14 14 18 18 13 19 19 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 16 24 24 24 38 38 23 39 39 22 40 40 21 41 41 114.2965 114.5737 117.9321 118.4731 118.1906 117.6017 107.4475 109.0847 107.368 107.5014 107.4236 108.6661 111.4439 111.4958 110.8794 111.3463 102.9633 114.8423 115.0786 118.969 119.5492 116.1718 114.7491 107.4788 107.3032 109.9456 109.7964 107.2714 119.9709 120.4211 119.6009 124.8351 126.6725 108.4848 125.1084 126.5732 108.3108 109.8585 128.8395 121.251 109.9004 128.9743 121.0903 111.679 109.9864 111.8695 107.5072 108.0859 107.5234 119.1198 120.121 120.7417 120.23 120.0969 119.6658 117.7348 120.7566 121.4957 117.7747 120.7796 121.4369 118.8755 119.0579 122.0644 120.6611 119.924 119.4128 121.0491 119.7527 119.1944 121.0967 119.7078 119.1932 118.3152 120.6943 120.9904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 8 8 8 10 10 10 6 6 10 10 2 2 6 6 8 8 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 12 12 12 6 6 9 9 12 12 6 6 9 9 11 11 7 7 7 29 29 29 30 30 30 5 5 17 17 5 5 16 16 3 3 7 7 4 4 7 7 11 11 18 18 11 11 14 14 12 12 13 13 10 10 34 34 10 10 35 35 13 13 36 36 14 14 37 37 1 1 16 16 17 17 38 38 18 18 39 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 7 25 26 7 25 26 7 25 26 27 28 27 28 16 17 16 17 16 17 9 11 12 9 11 12 9 11 12 15 29 30 15 29 30 15 29 30 3 13 3 13 3 13 4 14 4 14 4 14 31 32 33 31 32 33 31 32 33 20 34 20 34 21 35 21 35 14 18 14 18 13 19 13 19 12 19 12 19 22 36 22 36 23 37 23 37 1 24 1 24 24 38 24 38 23 39 23 39 22 40 22 40 21 41 21 41 20 41 20 41 19 40 19 40 -79.8626 41.296 157.4554 -146.4393 -25.2807 90.8787 59.9467 -178.8947 -62.7353 -153.6109 -0.3125 0.0786 153.377 12.576 -168.3913 -127.1267 51.906 79.3278 -101.6396 168.9753 -68.5547 45.8837 47.7755 170.2455 -75.3161 -67.5392 54.9308 169.3692 178.4848 55.8709 -59.2241 55.6736 -66.9403 177.9647 -58.3338 179.0523 63.9573 -67.8199 113.1287 53.3682 -125.6832 172.5501 -6.5012 68.0921 -112.8539 -53.4569 125.5971 -172.3138 6.7402 60.1516 179.4298 -61.1495 -178.5748 -59.2966 60.1241 -60.78 58.4981 177.9189 178.003 -0.4867 -1.0377 -179.5273 -178.3421 0.6716 0.6942 179.7078 -174.9969 7.6169 4.0323 -173.3539 174.3109 -7.8583 -4.7255 173.1053 0.4352 -177.5957 178.0539 0.023 176.6336 -2.0771 -0.4905 -179.2012 -177.1494 1.7888 0.4688 179.4069 -178.8752 0.5759 -0.3952 179.0559 0.1366 179.6154 -178.8813 0.5975 0.4663 -178.8174 179.1669 -0.1167 -0.492 178.9545 -179.4227 0.0238 179.6936 -0.2027 0.2435 -179.6528 -0.6005 179.2955 179.918 -0.186 0.0247 -179.4246 179.3124 -0.137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00221 0.00247 0.00384 0.00522 0.00586 0.01040 0.01081 0.01256 0.01648 0.01673 0.01740 0.01750 0.01847 0.02065 0.02090 0.02186 0.02348 0.02497 0.02542 0.02634 0.02720 0.02766 0.02837 0.02937 0.03025 0.03058 0.03224 0.03431 0.03783 0.03792 0.03955 0.04100 0.04532 0.04551 0.04790 0.05099 0.05233 0.07194 0.07405 0.07855 0.09853 0.10716 0.10773 0.10857 0.10945 0.11050 0.11663 0.11692 0.12035 0.12113 0.12140 0.12273 0.12577 0.12774 0.13210 0.14355 0.14591 0.15094 0.16141 0.16201 0.16862 0.18316 0.18356 0.19163 0.19208 0.19362 0.19691 0.20224 0.20290 0.21172 0.21466 0.22400 0.23282 0.23712 0.24538 0.24758 0.24868 0.26111 0.27309 0.28224 0.28616 0.29467 0.30078 0.30409 0.30905 0.31464 0.32822 0.33122 0.33228 0.33270 0.33754 0.33788 0.34023 0.34174 0.34577 0.35285 0.35522 0.35716 0.35724 0.35980 0.36049 0.36080 0.36125 0.36784 0.37156 0.40967 0.41784 0.42296 0.43364 0.46075 0.46312 0.46594 0.50112 0.50643 0.63456 0.78412 0.80181 Angle between quadratic step and forces= 71.38 degrees. 1 2 0.00018140 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34156 2.73234 2.72416 2.30053 2.29855 2.87776 2.78649 2.84528 2.94113 2.06336 2.06686 2.92244 2.90497 2.90681 2.05380 2.05479 2.89145 2.06765 2.06712 2.64029 2.64221 2.79187 2.79622 2.64696 2.63101 2.63082 2.06748 2.06608 2.06707 2.62396 2.04310 2.63033 2.04712 2.63145 2.04713 2.63251 2.04774 2.62727 2.63468 2.04849 2.65354 2.04845 2.04860 2.04600 1.99485 1.99969 2.05830 2.06775 2.06281 2.05254 1.87531 1.90389 1.87393 1.87625 1.87490 1.89658 1.94506 1.94597 1.93521 1.94336 1.79705 2.00438 2.00850 2.07640 2.08653 2.02758 2.00275 1.87586 1.87279 1.91891 1.91631 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0.00005 0.00006 -0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00004 -0.00000 -0.00007 -0.00001 0.00006 -0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00000 3.34160 2.73240 2.72415 2.30053 2.29854 2.87774 2.78651 2.84526 2.94117 2.06336 2.06686 2.92244 2.90497 2.90678 2.05381 2.05479 2.89146 2.06766 2.06711 2.64030 2.64220 2.79187 2.79620 2.64697 2.63101 2.63082 2.06749 2.06608 2.06708 2.62395 2.04310 2.63034 2.04712 2.63146 2.04713 2.63251 2.04774 2.62727 2.63467 2.04849 2.65354 2.04845 2.04860 2.04599 1.99485 1.99967 2.05828 2.06777 2.06282 2.05255 1.87533 1.90386 1.87388 1.87626 1.87493 1.89661 1.94508 1.94592 1.93521 1.94336 1.79706 2.00435 2.00850 2.07639 2.08654 2.02759 2.00276 1.87585 1.87280 1.91891 1.91631 1.87224 2.09390 2.10174 2.08743 2.17878 2.21086 1.89342 2.18353 2.20913 1.89040 1.91739 2.24868 2.11622 1.91812 2.25103 2.11343 1.94917 1.91962 1.95250 1.87634 1.88645 1.87664 2.07902 2.09650 2.10736 2.09842 2.09610 2.08855 2.05487 2.10759 2.12050 2.05556 2.10800 2.11947 2.07477 2.07794 2.13044 2.10593 2.09306 2.08416 2.11271 2.09008 2.08033 2.11353 2.08930 2.08031 2.06498 2.10652 2.11168 -1.39410 0.72048 2.74788 -2.55605 -0.44148 1.58592 1.04605 -3.12256 -1.09516 -2.68102 -0.00544 0.00138 2.67696 0.21958 -2.93884 -2.21871 0.90606 1.38459 -1.77383 2.94918 -1.19647 0.80084 0.83385 2.97139 -1.31449 -1.17879 0.95874 2.95606 3.11527 0.97525 -1.03353 0.97177 -1.16824 3.10616 -1.01804 3.12513 1.11634 -1.18358 1.97456 0.93160 -2.19344 3.01172 -0.11333 1.18830 -1.96977 -0.93313 2.19198 -3.00757 0.11753 1.04995 3.13173 -1.06717 -3.11662 -1.03484 1.04945 -1.06072 1.02106 3.10535 3.10682 -0.00845 -0.01809 -3.13336 -3.11275 0.01161 0.01209 3.13644 -3.05441 0.13290 0.07024 -3.02563 3.04236 -0.13711 -0.08244 3.02128 0.00766 -3.09956 3.10760 0.00038 3.08278 -0.03632 -0.00851 -3.12761 -3.09184 0.03119 0.00817 3.13120 -3.12199 0.01005 -0.00689 3.12515 0.00241 3.13492 -3.12202 0.01049 0.00809 -3.12096 3.12701 -0.00204 -0.00857 3.12334 -3.13148 0.00043 3.13627 -0.00358 0.00425 -3.13560 -0.01049 3.12935 3.14014 -0.00320 0.00045 -3.13151 3.12957 -0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000654 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.825931e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 20 5 8 11 12 6 8 10 7 25 26 9 11 12 27 28 15 29 30 16 17 13 14 14 18 19 31 32 33 20 34 21 35 22 36 23 37 24 24 38 23 39 40 41 1.7683 1.4459 1.4416 1.2174 1.2163 1.5228 1.4745 1.5057 1.5564 1.0919 1.0937 1.5465 1.5372 1.5382 1.0868 1.0873 1.5301 1.0942 1.0939 1.3972 1.3982 1.4774 1.4797 1.4007 1.3923 1.3922 1.0941 1.0933 1.0938 1.3885 1.0812 1.3919 1.0833 1.3925 1.0833 1.3931 1.0836 1.3903 1.3942 1.084 1.4042 1.084 1.0841 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 6 8 5 5 5 7 7 25 6 6 6 9 9 11 2 2 5 5 27 7 7 7 15 15 29 5 5 16 3 3 7 4 4 7 11 11 14 12 12 13 9 9 9 31 31 32 10 10 20 10 10 21 13 13 22 14 14 23 1 1 16 17 17 24 18 18 23 19 19 22 20 20 21 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 6 10 8 10 10 7 25 26 25 26 26 9 11 12 11 12 12 27 28 27 28 28 15 29 30 29 30 30 16 17 17 7 13 13 7 14 14 14 18 18 13 19 19 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 16 24 24 24 38 38 23 39 39 22 40 40 21 41 41 114.2965 114.5737 117.9321 118.4731 118.1906 117.6017 107.4475 109.0847 107.368 107.5014 107.4236 108.6661 111.4439 111.4958 110.8794 111.3463 102.9633 114.8423 115.0786 118.969 119.5492 116.1718 114.7491 107.4788 107.3032 109.9456 109.7964 107.2714 119.9709 120.4211 119.6009 124.8351 126.6725 108.4848 125.1084 126.5732 108.3108 109.8585 128.8395 121.251 109.9004 128.9743 121.0903 111.679 109.9864 111.8695 107.5072 108.0859 107.5234 119.1198 120.121 120.7417 120.23 120.0969 119.6658 117.7348 120.7566 121.4957 117.7747 120.7796 121.4369 118.8755 119.0579 122.0644 120.6611 119.924 119.4128 121.0491 119.7527 119.1944 121.0967 119.7078 119.1932 118.3152 120.6943 120.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 8 8 8 10 10 10 6 6 10 10 2 2 6 6 8 8 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 12 12 12 6 6 9 9 12 12 6 6 9 9 11 11 7 7 7 29 29 29 30 30 30 5 5 17 17 5 5 16 16 3 3 7 7 4 4 7 7 11 11 18 18 11 11 14 14 12 12 13 13 10 10 34 34 10 10 35 35 13 13 36 36 14 14 37 37 1 1 16 16 17 17 38 38 18 18 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 7 25 26 7 25 26 7 25 26 27 28 27 28 16 17 16 17 16 17 9 11 12 9 11 12 9 11 12 15 29 30 15 29 30 15 29 30 3 13 3 13 3 13 4 14 4 14 4 14 31 32 33 31 32 33 31 32 33 20 34 20 34 21 35 21 35 14 18 14 18 13 19 13 19 12 19 12 19 22 36 22 36 23 37 23 37 1 24 1 24 24 38 24 38 23 39 23 39 22 40 22 40 21 41 21 41 20 41 20 41 19 40 19 -79.8626 41.296 157.4554 -146.4393 -25.2807 90.8787 59.9467 -178.8947 -62.7353 -153.6109 -0.3125 0.0786 153.377 12.576 -168.3913 -127.1267 51.906 79.3278 -101.6396 168.9753 -68.5547 45.8837 47.7755 170.2455 -75.3161 -67.5392 54.9308 169.3692 178.4848 55.8709 -59.2241 55.6736 -66.9403 177.9647 -58.3338 179.0523 63.9573 -67.8199 113.1287 53.3682 -125.6832 172.5501 -6.5012 68.0921 -112.8539 -53.4569 125.5971 -172.3138 6.7402 60.1516 179.4298 -61.1495 -178.5748 -59.2966 60.1241 -60.78 58.4981 177.9189 178.003 -0.4867 -1.0377 -179.5273 -178.3421 0.6716 0.6942 179.7078 -174.9969 7.6169 4.0323 -173.3539 174.3109 -7.8583 -4.7255 173.1053 0.4352 -177.5957 178.0539 0.023 176.6336 -2.0771 -0.4905 -179.2012 -177.1494 1.7888 0.4688 179.4069 -178.8752 0.5759 -0.3952 179.0559 0.1366 179.6154 -178.8813 0.5975 0.4663 -178.8174 179.1669 -0.1167 -0.492 178.9545 -179.4227 0.0238 179.6936 -0.2027 0.2435 -179.6528 -0.6005 179.2955 179.918 -0.186 0.0247 -179.4246 179.3124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 89 89 2291.3357318827 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575400803 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.282048 0.000000 6.322409 5.063833 0.000000 6.616433 3.157989 4.728834 0.000000 5.233778 1.445890 3.893921 3.564185 0.000000 6.359911 2.494313 3.138986 3.145977 1.522843 0.000000 6.362265 3.325410 2.446044 2.449023 2.633937 1.556378 0.000000 5.887544 1.441561 5.300314 4.333263 1.474547 2.568470 3.899536 0.000000 7.880691 4.553963 3.018762 3.033472 3.930639 2.520840 1.546491 4.989800 0.000000 4.025793 2.483605 3.630572 4.424952 1.505659 2.602366 3.255411 2.557134 4.713028 0.000000 5.744177 4.173965 1.217386 3.585905 3.229742 2.556329 1.537246 4.684564 2.539554 3.125169 0.000000 5.910852 3.071440 3.586153 1.216339 3.027306 2.557919 1.538219 4.145015 2.547464 3.607239 2.406272 0.000000 4.779729 4.298528 2.411032 3.526805 3.698309 3.505038 2.446621 5.128326 3.598671 3.289209 1.477396 2.358492 0.000000 4.890567 3.713432 3.526447 2.411186 3.592485 3.503289 2.446588 4.845639 3.603921 3.559122 2.355980 1.479697 1.400712 0.000000 8.416441 5.729592 3.461117 3.520859 5.205974 3.925760 2.591149 6.363488 1.530087 5.778579 3.036900 3.072313 3.751616 3.772396 0.000000 2.725114 2.820449 4.462513 4.637446 2.514152 3.714243 4.044316 3.314011 5.585898 1.397183 3.790950 3.895681 3.371400 3.433427 6.448643 0.000000 4.531862 3.769958 3.242658 5.474783 2.520698 3.145741 3.765735 3.499210 5.043133 1.398197 3.232940 4.510130 3.672779 4.382358 6.074870 2.415988 0.000000 4.279298 5.325650 3.082546 4.791315 4.716019 4.742640 3.807407 6.114518 4.899691 3.913510 2.588648 3.682681 1.392272 2.433900 4.874524 3.679463 4.061988 0.000000 4.524061 4.341765 4.789646 3.085113 4.547107 4.740566 3.807862 5.627509 4.908432 4.365994 3.678937 2.592101 2.431886 1.392168 4.907796 3.792846 5.300305 2.841906 0.000000 1.768278 4.206569 4.863660 5.795995 3.783670 4.866505 5.040027 4.585735 6.557632 2.401742 4.402373 4.943420 3.792293 4.156065 7.268562 1.388541 2.763636 3.576110 4.317579 0.000000 4.020035 4.896970 3.805391 6.489695 3.800155 4.465123 4.835529 4.728273 6.119483 2.419103 3.953618 5.448450 4.075463 4.974337 6.955225 2.789199 1.391912 3.979939 5.686539 2.390723 0.000000 3.817213 5.758962 4.449511 5.144529 5.454724 5.697508 4.775516 6.730522 5.910291 4.630497 3.804904 4.229784 2.383693 2.767229 5.784797 3.982634 5.011446 1.392504 2.435779 3.724649 4.811367 0.000000 3.953766 5.334998 5.141602 4.452404 5.383055 5.696382 4.775452 6.516911 5.913714 4.825861 4.225116 3.808899 2.764857 2.384586 5.798586 4.034402 5.553311 2.434719 1.393065 4.094065 5.594343 1.404195 0.000000 2.729064 5.090107 4.598643 6.640924 4.312202 5.198185 5.399115 5.192465 6.813253 2.806873 4.494401 5.646073 4.137636 4.885285 7.516564 2.431177 2.420853 3.741115 5.260241 1.390290 1.394214 4.184650 4.925862 0.000000 7.185963 2.595723 4.072872 3.062700 2.123290 1.091885 2.151532 2.604704 2.613787 3.491193 3.470876 2.891541 4.379530 4.125535 4.087754 4.521215 4.135395 5.687178 5.288603 5.772549 5.489674 6.562553 6.395497 6.202938 0.000000 6.806411 3.383581 2.853621 4.163278 2.145807 1.093736 2.154626 3.068842 2.780747 2.884051 2.722046 3.473966 3.940612 4.268875 4.194031 4.190515 2.923356 5.052441 5.567927 5.170419 4.233546 6.170151 6.385340 5.216158 1.761721 0.000000 5.598736 2.139093 5.944481 5.249691 2.215366 3.517608 4.818734 1.086825 5.996847 2.738187 5.398121 5.015590 5.718771 5.506894 7.347881 3.272981 3.579082 6.530874 6.150304 4.382413 4.619778 7.060806 6.889533 4.974263 3.669701 3.877816 0.000000 6.969098 2.142246 5.749223 4.551243 2.222176 2.753281 4.178794 1.087350 4.976471 3.508556 5.187759 4.539303 5.815245 5.486581 6.428000 4.373022 4.296975 6.916230 6.348541 5.651349 5.600868 7.600298 7.351152 6.193541 2.379644 3.162538 1.845530 0.000000 8.314900 5.040466 2.839762 4.044818 4.170969 2.677477 2.145988 5.188384 1.094155 4.888728 2.801570 3.472928 4.126452 4.415154 2.163457 5.946018 4.942751 5.325806 5.777437 6.847701 6.019239 6.485753 6.673878 6.903446 2.826274 2.487567 6.151938 5.102135 0.000000 8.396197 4.441713 4.040855 2.822479 4.079224 2.702906 2.143474 4.870493 1.093870 5.138033 3.465089 2.782610 4.397107 4.106920 2.161348 6.000569 5.640070 5.757449 5.305908 7.114023 6.827439 6.652488 6.464151 7.499197 2.337657 3.125225 5.938918 4.664845 1.761936 0.000000 8.245620 5.669000 4.097288 2.996182 5.395500 4.293411 2.872249 6.518834 2.185159 5.976826 3.405087 2.761961 3.715335 3.395054 1.094063 6.442177 6.475164 4.821654 4.316703 7.284647 7.325811 5.496239 5.284669 7.706363 4.400111 4.792548 7.497995 6.636054 3.083295 2.526463 0.000000 9.504584 6.582458 4.286169 4.327205 6.066746 4.683907 3.524598 7.126587 2.163352 6.739052 4.036905 4.059494 4.832301 4.847564 1.093323 7.484166 6.976458 5.916425 5.942725 8.326410 7.890068 6.832648 6.843855 8.530291 4.680041 4.844467 8.146271 7.056703 2.493844 2.486381 1.764088 0.000000 8.174964 6.160812 2.921436 4.179543 5.474860 4.284799 2.882561 6.769257 2.187360 5.773771 2.734316 3.468490 3.401213 3.774955 1.093848 6.403009 5.885077 4.306130 4.898008 7.035795 6.586173 5.303770 5.551647 7.136869 4.684797 4.407780 7.677776 6.958818 2.527433 3.083004 1.771021 1.764096 0.000000 2.862887 2.440987 5.113226 4.202094 2.717117 3.950446 4.216650 3.289689 5.737343 2.153400 4.243645 3.699429 3.665991 3.298001 6.560944 1.081162 3.397818 4.090461 3.394510 2.152145 3.870292 4.136079 3.811788 3.408733 4.570297 4.649500 3.295206 4.317294 6.257971 6.003873 6.392758 7.594833 6.644781 0.000000 5.615024 4.133060 3.074753 5.720581 2.727862 2.945252 3.731550 3.613260 4.761619 2.155820 3.325638 4.783811 4.152114 4.907854 5.894601 3.399495 1.083290 4.693594 5.993533 3.846843 2.145582 5.796238 6.360583 3.398002 3.866137 2.364652 3.817692 4.177540 4.444063 5.347281 6.453722 6.682111 5.732850 4.296236 0.000000 4.655427 6.008890 2.929490 5.681669 5.192013 5.161170 4.322174 6.606558 5.307654 4.244887 2.881438 4.514060 2.157441 3.416787 5.280228 4.166972 4.025805 1.083294 3.925117 3.836353 3.700023 2.165356 3.423382 3.597117 6.175479 5.250377 6.967895 7.400556 5.534811 6.263792 5.409941 6.255707 4.552493 4.782244 4.565970 0.000000 5.049114 4.402245 5.681524 2.934215 4.922949 5.160744 4.324868 5.797844 5.323110 4.965426 4.512046 2.885916 3.415817 2.157859 5.334312 4.345917 6.055970 3.925480 1.083619 5.006068 6.541956 3.424171 2.165526 6.088341 5.519018 6.103130 6.332352 6.445699 6.284026 5.517919 4.596874 6.299361 5.506647 3.703801 6.735765 5.008645 0.000000 4.874395 5.865347 4.069373 7.369898 4.668005 5.149179 5.504715 5.565121 6.637827 3.400556 4.506832 6.286082 4.779155 5.828558 7.429551 3.873214 2.148930 4.574933 6.596083 3.374719 1.084016 5.493578 6.428971 2.145546 6.171918 4.717311 5.446974 6.349858 6.384062 7.410832 7.910783 8.298189 6.963294 4.954302 2.468859 4.056893 7.502302 0.000000 3.865297 6.696088 5.198766 6.221025 6.364676 6.678003 5.800554 7.612571 6.916685 5.388576 4.717944 5.312706 3.372131 3.850945 6.733818 4.642874 5.625794 2.147621 3.407536 4.079898 5.171854 1.083994 2.152145 4.380379 7.581775 7.079594 7.846982 8.527486 7.434160 7.698724 6.467468 7.756043 6.159803 4.857914 6.448832 2.496455 4.308259 5.741560 0.000000 4.100966 6.050364 6.218140 5.201686 6.257908 6.676967 5.800653 7.280765 6.921629 5.682481 5.308094 4.721732 3.848684 3.372625 6.753902 4.722239 6.457626 3.406684 2.147712 4.661078 6.406843 2.152196 1.084072 5.571616 7.327824 7.407194 7.576943 8.136749 7.720444 7.412002 6.149732 7.772564 6.530724 4.369923 7.323237 4.307956 2.495536 7.247973 2.461703 0.000000 2.868439 6.141186 5.329599 7.594713 5.394711 6.247748 6.361749 6.250610 7.740700 3.889501 5.328052 6.579244 4.866773 5.683434 8.338862 3.409607 3.406030 4.196837 5.922687 2.154500 2.161141 4.482620 5.359072 1.082694 7.267733 6.222598 5.970082 7.255969 7.810712 8.479844 8.521488 9.350917 7.864337 4.299110 4.296419 3.888641 6.777083 2.484100 4.413654 5.883844 0.000000 C20H17ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0359,.4129,.7572;.4983,-1.9819,2.0244;1.3917,.1617,-2.4755;2.4372,.5087,2.1232;.5538,-2.0965,.5841;1.9015,-1.729,-.0222;2.2214,-.2169,-.2058;.4842,-3.2979,1.4361;3.7181,-.0678,-.5655;-.6977,-1.6559,-.1277;1.3322,.4183,-1.287;1.8648,.5916,1.0532;.4294,1.3917,-.6386;.7347,1.4887,.725;4.1769,1.3706,-.814;-1.6814,-.9455,.565;-.8751,-1.9354,-1.4862;-.6263,2.1086,-1.1952;-.0087,2.3063,1.5717;-2.8093,-.5115,-.1188;-2.0179,-1.4963,-2.1485;-1.3772,2.9192,-.3478;-1.0722,3.0167,1.0194;-2.9979,-.7716,-1.4715;2.676,-2.1501,.622;1.995,-2.2063,-1.0018;-.461,-3.8272,1.5237;1.3817,-3.888,1.6054;3.9049,-.678,-1.4542;4.2949,-.5041,.2552;4.0258,2.001,.0673;5.2441,1.3867,-1.051;3.6461,1.8282,-1.6539;-1.5493,-.7182,1.6137;-.1154,-2.4815,-2.0322;-.8634,2.0176,-2.2483;.2259,2.3703,2.6277;-2.1475,-1.7103,-3.2033;-2.2186,3.4769,-.7429;-1.6825,3.6496,1.6535;-3.8835,-.4178,-1.9841; 0.3406054 0.2202313 0.1904988 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= 638 RedAO= T EigKep= 1.34D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 8.90D-07 NBFU= 633 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1458.57541277166 -1458.57541277 1 1.453203633138e+03 -8.001712918631e+03 2.798656042567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245833215 LenY= 4245394309 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12646 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= 850000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.84D-14 1.00D-09 XBig12= 3.06D+02 7.68D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.84D-14 1.00D-09 XBig12= 5.65D+01 1.26D+00. 123 vectors produced by pass 2 Test12= 4.84D-14 1.00D-09 XBig12= 4.79D-01 7.22D-02. 123 vectors produced by pass 3 Test12= 4.84D-14 1.00D-09 XBig12= 1.73D-03 3.69D-03. 123 vectors produced by pass 4 Test12= 4.84D-14 1.00D-09 XBig12= 3.97D-06 1.27D-04. 118 vectors produced by pass 5 Test12= 4.84D-14 1.00D-09 XBig12= 7.56D-09 5.61D-06. 49 vectors produced by pass 6 Test12= 4.84D-14 1.00D-09 XBig12= 1.17D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 4.84D-14 1.00D-09 XBig12= 2.02D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 785 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.704 -79.228 305.162 12.152 22.307 354.045 395.237 -95.597 335.071 16.898 33.330 439.974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143893.800S 2022-11-15T12:41:40.000 -101.55668 -19.14647 -19.13257 -19.13228 -10.27626 -10.27589 -10.24972 -10.24164 -10.22581 -10.20343 -10.20065 -10.20011 -10.19894 -10.19725 -10.19710 -10.19667 -10.19626 -10.18964 -10.18836 -10.18707 -10.18604 -10.18306 -10.17520 -10.15615 -9.47145 -7.23585 -7.22637 -7.22604 -1.08549 -1.06543 -1.06129 -0.89895 -0.89431 -0.85018 -0.84189 -0.79216 -0.77916 -0.77456 -0.75361 -0.73906 -0.70637 -0.67373 -0.65974 -0.65353 -0.63338 -0.61386 -0.60053 -0.57696 -0.57129 -0.55703 -0.53273 -0.50837 -0.49886 -0.49630 -0.49061 -0.48154 -0.47419 -0.46935 -0.45924 -0.45509 -0.44945 -0.44832 -0.44346 -0.43352 -0.41759 -0.41491 -0.41150 -0.40399 -0.39660 -0.39538 -0.38680 -0.38192 -0.37614 -0.37084 -0.36705 -0.36125 -0.35639 -0.34779 -0.34568 -0.34373 -0.32125 -0.31515 -0.29218 -0.28400 -0.27996 -0.27836 -0.26148 -0.26034 -0.25242 -0.09063 -0.07157 -0.02923 -0.02654 0.00341 0.00492 0.01289 0.01478 0.01707 0.01954 0.02293 0.03071 0.03175 0.03471 0.03774 0.04168 0.05090 0.05315 0.05669 0.05962 0.06238 0.06758 0.07124 0.07885 0.08141 0.08478 0.08562 0.09058 0.09163 0.09726 0.10192 0.10391 0.10818 0.11060 0.11418 0.11990 0.12128 0.12505 0.12809 0.12889 0.13151 0.13702 0.14181 0.14455 0.14643 0.14859 0.15013 0.15677 0.15777 0.15952 0.16367 0.16526 0.17060 0.17131 0.17419 0.17670 0.18086 0.18169 0.18466 0.18718 0.18828 0.19374 0.19581 0.19747 0.19949 0.20064 0.20178 0.20637 0.20922 0.21306 0.21613 0.21695 0.21851 0.22309 0.22424 0.22652 0.22825 0.23048 0.23355 0.23851 0.24049 0.24629 0.24684 0.25042 0.25325 0.25409 0.25662 0.25918 0.26179 0.26539 0.26631 0.27135 0.27315 0.27412 0.27538 0.27784 0.27992 0.28618 0.29055 0.29445 0.29756 0.29922 0.30247 0.30750 0.30967 0.31292 0.31692 0.31985 0.32108 0.32526 0.32744 0.33005 0.33281 0.33626 0.34455 0.34746 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1.09214 1.09895 1.11252 1.12500 1.13124 1.14163 1.14781 1.15701 1.15998 1.16480 1.17962 1.19011 1.19640 1.20158 1.21453 1.22546 1.23947 1.24739 1.26126 1.26475 1.28540 1.28886 1.29411 1.30313 1.30750 1.32401 1.32949 1.33541 1.34264 1.35508 1.37002 1.37423 1.38390 1.39050 1.43095 1.43832 1.47129 1.47670 1.48827 1.49851 1.50635 1.51031 1.52016 1.52802 1.53801 1.53991 1.54900 1.55436 1.55718 1.56637 1.57182 1.57707 1.57957 1.58837 1.59471 1.59641 1.60622 1.61100 1.62292 1.62580 1.63270 1.64379 1.65078 1.65832 1.66246 1.67460 1.68084 1.68840 1.69258 1.70230 1.70952 1.71741 1.72697 1.73139 1.73513 1.74525 1.75251 1.76745 1.77318 1.78050 1.78927 1.79699 1.80691 1.81806 1.82197 1.83625 1.84120 1.85245 1.85937 1.86563 1.87838 1.88651 1.89278 1.90485 1.92360 1.92621 1.92777 1.93661 1.93888 1.94627 1.95005 1.96114 1.96836 1.97326 1.98105 1.98998 1.99455 2.00666 2.01487 2.01883 2.02717 2.03456 2.04173 2.05659 2.06387 2.07077 2.07557 2.10133 2.10404 2.11495 2.13989 2.15128 2.15264 2.17310 2.20403 2.22522 2.22821 2.23136 2.27418 2.27636 2.29318 2.30189 2.30331 2.31705 2.32584 2.33374 2.34259 2.35261 2.36306 2.37187 2.39135 2.40738 2.42180 2.43122 2.43796 2.45027 2.45825 2.46567 2.48183 2.49059 2.51641 2.53147 2.56134 2.57707 2.57981 2.59814 2.59894 2.61487 2.62564 2.64647 2.64916 2.66947 2.67551 2.68263 2.68756 2.69338 2.70002 2.70844 2.72557 2.74360 2.75435 2.76632 2.77517 2.77803 2.78082 2.78390 2.78958 2.80487 2.80525 2.81628 2.82290 2.82631 2.83916 2.84161 2.84877 2.85921 2.86637 2.87449 2.87639 2.88809 2.89035 2.89588 2.90506 2.91026 2.92060 2.92586 2.94122 2.94624 2.95521 2.96634 2.96956 2.99572 3.00787 3.03458 3.04046 3.07482 3.07769 3.09428 3.12448 3.14028 3.14975 3.17758 3.18703 3.19655 3.20254 3.22173 3.23887 3.24509 3.25064 3.28036 3.29023 3.32550 3.34078 3.37344 3.37904 3.39953 3.41782 3.42757 3.44734 3.48368 3.50656 3.52538 3.53909 3.55693 3.58000 3.59406 3.63274 3.68226 3.71366 3.73607 3.74462 3.76593 3.80527 3.81929 3.82941 3.83226 3.84055 3.89585 3.92530 4.01562 4.01983 4.02202 4.05622 4.13160 4.13815 4.15019 4.16666 4.18511 4.21930 4.31017 4.35268 4.36891 4.54570 4.58408 4.83405 4.84618 5.14184 5.16755 5.18208 5.25701 5.27915 5.54601 5.62441 5.75977 5.83588 9.81712 23.62012 23.64335 23.81331 23.85732 23.88143 23.90072 23.91663 23.93359 23.95494 23.96685 23.97721 23.99148 24.02072 24.02422 24.06148 24.07698 24.08862 24.09921 24.17218 24.18023 25.99273 26.22163 26.76910 49.97386 50.03511 50.08760 215.81725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O C C C 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 H -0.019415 -0.155673 -0.309313 -0.326684 0.551173 -1.304437 0.649170 0.094138 0.053406 0.057619 -0.130083 -0.188252 0.647507 -0.311000 -0.604193 -0.831203 -0.850530 -0.124585 -0.095970 1.586155 -0.364518 -0.404887 -0.166690 -0.442948 0.189213 0.220207 0.184831 0.185411 0.185962 0.189541 0.156179 0.162174 0.156752 0.164438 0.162365 0.165975 0.168918 0.168790 0.176914 0.176739 0.176806 -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 24 Cl O O O C C C C C C C C C C C C C C C C C C C C -0.019415 -0.155673 -0.309313 -0.326684 0.551173 -0.895017 0.649170 0.464380 0.428908 0.057619 -0.130083 -0.188252 0.647507 -0.311000 -0.129088 -0.666765 -0.688165 0.041390 0.072947 1.586155 -0.195728 -0.227973 0.010048 -0.266142 0.00000 -6.42573971e-01 -1.98383141e-01 -1.08111554e+00 3.59704385e+02 -7.92276699e+01 3.05161564e+02 1.21524327e+01 2.23073869e+01 3.54044917e+02 -4.6852 -0.0024 -0.0019 -0.0011 8.9742 9.7511 18.6657 31.3033 47.3905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7945 31.2660 47.3734 70.4719 97.7890 102.5346 125.9977 133.5125 138.2670 160.2938 172.6132 193.4601 198.5273 207.0234 234.6776 249.8092 292.3628 298.3533 325.3032 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Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C20H17ClO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/indanofa #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 indanofan CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 12 12 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 89 89 2291.3357318827 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575400803 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.282048 0.000000 6.322409 5.063833 0.000000 6.616433 3.157989 4.728834 0.000000 5.233778 1.445890 3.893921 3.564185 0.000000 6.359911 2.494313 3.138986 3.145977 1.522843 0.000000 6.362265 3.325410 2.446044 2.449023 2.633937 1.556378 0.000000 5.887544 1.441561 5.300314 4.333263 1.474547 2.568470 3.899536 0.000000 7.880691 4.553963 3.018762 3.033472 3.930639 2.520840 1.546491 4.989800 0.000000 4.025793 2.483605 3.630572 4.424952 1.505659 2.602366 3.255411 2.557134 4.713028 0.000000 5.744177 4.173965 1.217386 3.585905 3.229742 2.556329 1.537246 4.684564 2.539554 3.125169 0.000000 5.910852 3.071440 3.586153 1.216339 3.027306 2.557919 1.538219 4.145015 2.547464 3.607239 2.406272 0.000000 4.779729 4.298528 2.411032 3.526805 3.698309 3.505038 2.446621 5.128326 3.598671 3.289209 1.477396 2.358492 0.000000 4.890567 3.713432 3.526447 2.411186 3.592485 3.503289 2.446588 4.845639 3.603921 3.559122 2.355980 1.479697 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7.434160 7.698724 6.467468 7.756043 6.159803 4.857914 6.448832 2.496455 4.308259 5.741560 0.000000 4.100966 6.050364 6.218140 5.201686 6.257908 6.676967 5.800653 7.280765 6.921629 5.682481 5.308094 4.721732 3.848684 3.372625 6.753902 4.722239 6.457626 3.406684 2.147712 4.661078 6.406843 2.152196 1.084072 5.571616 7.327824 7.407194 7.576943 8.136749 7.720444 7.412002 6.149732 7.772564 6.530724 4.369923 7.323237 4.307956 2.495536 7.247973 2.461703 0.000000 2.868439 6.141186 5.329599 7.594713 5.394711 6.247748 6.361749 6.250610 7.740700 3.889501 5.328052 6.579244 4.866773 5.683434 8.338862 3.409607 3.406030 4.196837 5.922687 2.154500 2.161141 4.482620 5.359072 1.082694 7.267733 6.222598 5.970082 7.255969 7.810712 8.479844 8.521488 9.350917 7.864337 4.299110 4.296419 3.888641 6.777083 2.484100 4.413654 5.883844 0.000000 C20H17ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 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0.3406054 0.2202313 0.1904988 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= 638 RedAO= T EigKep= 1.34D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 8.90D-07 NBFU= 633 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1458.57541277165 -1458.57541277162 0.000000000022 -1458.57541277 2 1.453203632473e+03 -8.001712919248e+03 2.798656043849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245833215 LenY= 4245394309 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. PT1848.100S 2022-11-15T12:43:02.000 -101.55668 -19.14647 -19.13257 -19.13228 -10.27626 -10.27589 -10.24972 -10.24164 -10.22581 -10.20343 -10.20065 -10.20011 -10.19894 -10.19725 -10.19710 -10.19667 -10.19626 -10.18964 -10.18836 -10.18707 -10.18604 -10.18306 -10.17520 -10.15615 -9.47145 -7.23585 -7.22637 -7.22604 -1.08549 -1.06543 -1.06129 -0.89895 -0.89431 -0.85018 -0.84189 -0.79216 -0.77916 -0.77456 -0.75361 -0.73906 -0.70637 -0.67373 -0.65974 -0.65353 -0.63338 -0.61386 -0.60053 -0.57696 -0.57129 -0.55703 -0.53273 -0.50837 -0.49886 -0.49630 -0.49061 -0.48154 -0.47419 -0.46935 -0.45924 -0.45509 -0.44945 -0.44832 -0.44346 -0.43352 -0.41759 -0.41491 -0.41150 -0.40399 -0.39660 -0.39538 -0.38680 -0.38192 -0.37614 -0.37084 -0.36705 -0.36125 -0.35639 -0.34779 -0.34568 -0.34373 -0.32125 -0.31515 -0.29218 -0.28400 -0.27996 -0.27836 -0.26148 -0.26034 -0.25242 -0.09063 -0.07157 -0.02923 -0.02654 0.00341 0.00492 0.01289 0.01478 0.01707 0.01954 0.02293 0.03071 0.03175 0.03471 0.03774 0.04168 0.05090 0.05315 0.05669 0.05962 0.06238 0.06758 0.07124 0.07885 0.08141 0.08478 0.08562 0.09058 0.09163 0.09726 0.10192 0.10391 0.10818 0.11060 0.11418 0.11990 0.12128 0.12505 0.12809 0.12889 0.13151 0.13702 0.14181 0.14455 0.14643 0.14859 0.15013 0.15677 0.15777 0.15952 0.16367 0.16526 0.17060 0.17131 0.17419 0.17670 0.18086 0.18169 0.18466 0.18718 0.18828 0.19374 0.19581 0.19747 0.19949 0.20064 0.20178 0.20637 0.20922 0.21306 0.21613 0.21695 0.21851 0.22309 0.22424 0.22652 0.22825 0.23048 0.23355 0.23851 0.24049 0.24629 0.24684 0.25042 0.25325 0.25409 0.25662 0.25918 0.26179 0.26539 0.26631 0.27135 0.27315 0.27412 0.27538 0.27784 0.27992 0.28618 0.29055 0.29445 0.29756 0.29922 0.30247 0.30750 0.30967 0.31292 0.31692 0.31985 0.32108 0.32526 0.32744 0.33005 0.33281 0.33626 0.34455 0.34746 0.35084 0.35599 0.35934 0.36337 0.36688 0.37196 0.37580 0.38492 0.38802 0.38975 0.39604 0.40723 0.40858 0.42291 0.42727 0.43655 0.44064 0.44398 0.45472 0.46219 0.47161 0.47841 0.47917 0.48560 0.49038 0.50196 0.50616 0.51465 0.51878 0.52338 0.53225 0.53630 0.54339 0.54683 0.54976 0.56147 0.56407 0.57312 0.58124 0.58824 0.59279 0.59621 0.60023 0.60505 0.60942 0.61692 0.61852 0.62787 0.63589 0.63948 0.64140 0.64872 0.65184 0.65813 0.66298 0.66910 0.67304 0.67519 0.68215 0.68269 0.68784 0.69063 0.69527 0.69898 0.70109 0.70693 0.70750 0.71199 0.71496 0.71897 0.72271 0.72761 0.72944 0.73492 0.74075 0.74555 0.75514 0.75907 0.76093 0.77440 0.77937 0.78122 0.78647 0.78938 0.79517 0.80017 0.80779 0.80976 0.81755 0.81929 0.82909 0.83703 0.84275 0.84783 0.85083 0.86455 0.87251 0.87714 0.88155 0.88555 0.90085 0.90712 0.91964 0.92178 0.92455 0.93718 0.94784 0.95798 0.96221 0.97218 0.97323 0.98224 0.98876 0.99128 0.99646 1.00547 1.02062 1.03176 1.03614 1.05033 1.05541 1.05918 1.06181 1.06865 1.08737 1.09214 1.09895 1.11252 1.12500 1.13124 1.14163 1.14781 1.15701 1.15998 1.16480 1.17962 1.19011 1.19640 1.20158 1.21453 1.22546 1.23947 1.24739 1.26126 1.26475 1.28540 1.28886 1.29411 1.30313 1.30750 1.32401 1.32949 1.33541 1.34264 1.35508 1.37002 1.37423 1.38390 1.39050 1.43095 1.43832 1.47129 1.47670 1.48827 1.49851 1.50635 1.51031 1.52016 1.52802 1.53801 1.53991 1.54900 1.55436 1.55718 1.56637 1.57182 1.57707 1.57957 1.58837 1.59471 1.59641 1.60622 1.61100 1.62292 1.62580 1.63270 1.64379 1.65078 1.65832 1.66246 1.67460 1.68084 1.68840 1.69258 1.70230 1.70952 1.71741 1.72697 1.73139 1.73513 1.74525 1.75251 1.76745 1.77318 1.78050 1.78927 1.79699 1.80691 1.81806 1.82197 1.83625 1.84120 1.85245 1.85937 1.86563 1.87838 1.88651 1.89278 1.90485 1.92360 1.92621 1.92777 1.93661 1.93888 1.94627 1.95005 1.96114 1.96836 1.97326 1.98105 1.98998 1.99455 2.00666 2.01487 2.01883 2.02717 2.03456 2.04173 2.05659 2.06387 2.07077 2.07557 2.10133 2.10404 2.11495 2.13989 2.15128 2.15264 2.17310 2.20403 2.22522 2.22821 2.23136 2.27418 2.27636 2.29318 2.30189 2.30331 2.31705 2.32584 2.33374 2.34259 2.35261 2.36306 2.37187 2.39135 2.40738 2.42180 2.43122 2.43796 2.45027 2.45825 2.46567 2.48183 2.49059 2.51641 2.53147 2.56134 2.57707 2.57981 2.59814 2.59894 2.61487 2.62564 2.64647 2.64916 2.66947 2.67551 2.68263 2.68756 2.69338 2.70002 2.70844 2.72557 2.74360 2.75435 2.76632 2.77517 2.77803 2.78082 2.78390 2.78958 2.80487 2.80525 2.81628 2.82290 2.82631 2.83916 2.84161 2.84877 2.85921 2.86637 2.87449 2.87639 2.88809 2.89035 2.89588 2.90506 2.91026 2.92060 2.92586 2.94122 2.94624 2.95521 2.96634 2.96956 2.99572 3.00787 3.03458 3.04046 3.07482 3.07769 3.09428 3.12448 3.14028 3.14975 3.17758 3.18703 3.19655 3.20254 3.22173 3.23887 3.24509 3.25064 3.28036 3.29023 3.32550 3.34078 3.37344 3.37904 3.39953 3.41782 3.42757 3.44734 3.48368 3.50656 3.52538 3.53909 3.55693 3.58000 3.59406 3.63274 3.68226 3.71366 3.73607 3.74462 3.76593 3.80527 3.81929 3.82941 3.83226 3.84055 3.89585 3.92530 4.01562 4.01983 4.02202 4.05622 4.13160 4.13815 4.15019 4.16666 4.18511 4.21930 4.31017 4.35268 4.36891 4.54570 4.58408 4.83405 4.84618 5.14184 5.16755 5.18208 5.25701 5.27915 5.54601 5.62441 5.75977 5.83588 9.81712 23.62012 23.64335 23.81331 23.85732 23.88143 23.90072 23.91663 23.93359 23.95494 23.96685 23.97721 23.99148 24.02072 24.02422 24.06148 24.07698 24.08862 24.09921 24.17218 24.18023 25.99273 26.22163 26.76910 49.97386 50.03511 50.08760 215.81725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O C C C 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 H -0.019415 -0.155673 -0.309313 -0.326684 0.551173 -1.304437 0.649170 0.094138 0.053406 0.057619 -0.130083 -0.188252 0.647507 -0.311000 -0.604193 -0.831203 -0.850530 -0.124585 -0.095970 1.586155 -0.364518 -0.404887 -0.166690 -0.442948 0.189213 0.220207 0.184831 0.185411 0.185962 0.189541 0.156179 0.162174 0.156752 0.164438 0.162365 0.165975 0.168918 0.168790 0.176914 0.176739 0.176806 -0.00000 -1.6333 -0.5042 -2.7479 3.2362 -149.6757 -125.3622 -159.7464 -10.5663 0.2569 3.6549 -4.7476 19.5659 -14.8183 -10.5663 0.2569 3.6549 37.8556 -25.4297 -4.3110 -5.3842 0.3176 -39.3242 -58.3077 2.6669 17.7946 -6.7593 -4639.4416 -2436.7795 -1675.4392 -78.6944 -2.0978 -163.2798 -38.9437 18.8392 53.3202 -1160.3724 -1069.3417 -637.8619 -14.3566 -6.0087 -21.5839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction indanofan CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.5754128 RMSD=5.705e-09 Dipole=-0.8289643,0.4072352,0.8763808 Quadrupole=-4.487547,15.5155538,-11.0280067,6.1287475,-0.8844612,-3.50259 PG=C01 [X(C20H17Cl1O3)] 0 -3.7614385742 -0.9993116188 -1.2669748375 0 0.7716246123 1.4369633499 -2.4569054046 0 1.0073268092 0.6543578371 2.5405314321 0 2.8440596658 -0.7767866613 -1.5753048544 0 0.572639563 1.9305935644 -1.1125345047 0 1.8160840774 1.8772751992 -0.235008049 0 2.1894733636 0.5081804865 0.4041112638 0 0.5784708573 2.8523653109 -2.2634434715 0 3.6086144208 0.6150642213 1.0092951836 0 -0.7537002352 1.5646451177 -0.5010493182 0 1.167742792 0.0900186113 1.4738464939 0 2.1027522281 -0.6349809791 -0.6214521709 0 0.4491582458 -1.1077193728 0.9924342664 0 0.9887789404 -1.5269249385 -0.2302969574 0 4.103115735 -0.6518759594 1.7103642704 0 -1.5599765488 0.5990917822 -1.1091154498 0 -1.1776173592 2.1707989719 0.6854699208 0 -0.6416552512 -1.7591540993 1.561803433 0 0.451564443 -2.610793597 -0.9193269964 0 -2.76038879 0.2449789291 -0.5077329545 0 -2.3886682213 1.8045768363 1.2656909264 0 -1.1865125284 -2.8372746079 0.8690878051 0 -0.6464657677 -3.2578722668 -0.3569668643 0 -3.1931387217 0.829855113 0.6769836221 0 2.6629843601 2.1927277506 -0.8477576248 0 1.711742315 2.6020124069 0.5774738865 0 -0.3676638983 3.2388190947 -2.6331342292 0 1.4548324853 3.4673410696 -2.4535078942 0 3.6036520752 1.4531359709 1.7127059796 0 4.2904224167 0.8782224593 0.1953923532 0 4.1431948996 -1.5036387261 1.0248946929 0 5.1129998798 -0.4942459695 2.0984915814 0 3.464578329 -0.9256700644 2.5552365702 0 -1.2368897304 0.1195044311 -2.0226369485 0 -0.5566707072 2.9169718821 1.1662691306 0 -1.0606553897 -1.4202116857 2.5015280711 0 0.867016466 -2.9248832817 -1.8695781165 0 -2.7095728751 2.2732632027 2.1889699878 0 -2.0483399348 -3.3560624276 1.2730133591 0 -1.1002616416 -4.0948971029 -0.8753010803 0 -4.1307121717 0.5328361566 1.1297112952 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C20H17ClO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7614,-.9993,-1.267;.7716,1.437,-2.4569;1.0073,.6544,2.5405;2.8441,-.7768,-1.5753;.5726,1.9306,-1.1125;1.8161,1.8773,-.235;2.1895,.5082,.4041;.5785,2.8524,-2.2634;3.6086,.6151,1.0093;-.7537,1.5646,-.501;1.1677,.09,1.4738;2.1028,-.635,-.6215;.4492,-1.1077,.9924;.9888,-1.5269,-.2303;4.1031,-.6519,1.7104;-1.56,.5991,-1.1091;-1.1776,2.1708,.6855;-.6417,-1.7592,1.5618;.4516,-2.6108,-.9193;-2.7604,.245,-.5077;-2.3887,1.8046,1.2657;-1.1865,-2.8373,.8691;-.6465,-3.2579,-.357;-3.1931,.8299,.677;2.663,2.1927,-.8478;1.7117,2.602,.5775;-.3677,3.2388,-2.6331;1.4548,3.4673,-2.4535;3.6037,1.4531,1.7127;4.2904,.8782,.1954;4.1432,-1.5036,1.0249;5.113,-.4942,2.0985;3.4646,-.9257,2.5552;-1.2369,.1195,-2.0226;-.5567,2.917,1.1663;-1.0607,-1.4202,2.5015;.867,-2.9249,-1.8696;-2.7096,2.2733,2.189;-2.0483,-3.3561,1.273;-1.1003,-4.0949,-.8753;-4.1307,.5328,1.1297; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/indanofa #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 indanofan CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 12 12 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 89 89 2291.3357318827 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575400803 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.282048 0.000000 6.322409 5.063833 0.000000 6.616433 3.157989 4.728834 0.000000 5.233778 1.445890 3.893921 3.564185 0.000000 6.359911 2.494313 3.138986 3.145977 1.522843 0.000000 6.362265 3.325410 2.446044 2.449023 2.633937 1.556378 0.000000 5.887544 1.441561 5.300314 4.333263 1.474547 2.568470 3.899536 0.000000 7.880691 4.553963 3.018762 3.033472 3.930639 2.520840 1.546491 4.989800 0.000000 4.025793 2.483605 3.630572 4.424952 1.505659 2.602366 3.255411 2.557134 4.713028 0.000000 5.744177 4.173965 1.217386 3.585905 3.229742 2.556329 1.537246 4.684564 2.539554 3.125169 0.000000 5.910852 3.071440 3.586153 1.216339 3.027306 2.557919 1.538219 4.145015 2.547464 3.607239 2.406272 0.000000 4.779729 4.298528 2.411032 3.526805 3.698309 3.505038 2.446621 5.128326 3.598671 3.289209 1.477396 2.358492 0.000000 4.890567 3.713432 3.526447 2.411186 3.592485 3.503289 2.446588 4.845639 3.603921 3.559122 2.355980 1.479697 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0.3406054 0.2202313 0.1904988 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= 638 RedAO= T EigKep= 1.34D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 8.90D-07 NBFU= 633 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= 658 658 658 658 658 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1458.57541277165 -1458.57541277 1 1.453203631664e+03 -8.001712917083e+03 2.798656042493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245833215 LenY= 4245394309 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 3.3570 369.33 0.0003 0.000 85 91 -0.11238 87 90 -0.35366 88 90 0.58543 -1458.45204408 2 Singlet-A 3.7372 331.76 0.0099 0.000 85 90 0.24855 87 91 0.11154 88 91 -0.19350 89 90 0.59870 3 Singlet-A 3.7661 329.21 0.0029 0.000 83 90 -0.13762 85 90 0.41329 87 91 0.20129 88 91 -0.33030 89 90 -0.36177 4 Singlet-A 3.9680 312.46 0.0124 0.000 87 90 0.59761 88 90 0.35531 5 Singlet-A 4.2558 291.33 0.0050 0.000 85 90 0.35039 86 90 -0.14481 87 91 -0.13720 88 91 0.37134 89 91 0.43244 6 Singlet-A 4.2833 289.46 0.0133 0.000 85 90 -0.18454 86 90 0.23276 88 91 -0.32818 89 91 0.53923 7 Singlet-A 4.2986 288.43 0.0090 0.000 84 91 0.18358 85 90 0.23061 86 90 0.46785 87 91 -0.41171 89 91 -0.12377 8 Singlet-A 4.5592 271.94 0.0565 0.000 84 91 0.18960 85 91 -0.12325 86 90 0.33024 87 91 0.48646 88 91 0.30268 9 Singlet-A 4.6908 264.31 0.0063 0.000 83 91 -0.14743 84 91 0.15252 85 91 0.63301 86 91 -0.13109 88 90 0.10640 10 Singlet-A 4.7140 263.01 0.0431 0.000 83 90 -0.44164 84 90 0.47041 85 90 -0.19661 86 91 -0.15956 PT47618.500S 2022-11-15T13:16:12.000 -101.55668 -19.14647 -19.13257 -19.13228 -10.27626 -10.27589 -10.24972 -10.24164 -10.22581 -10.20343 -10.20065 -10.20011 -10.19894 -10.19725 -10.19710 -10.19667 -10.19626 -10.18964 -10.18836 -10.18707 -10.18604 -10.18306 -10.17520 -10.15615 -9.47145 -7.23585 -7.22637 -7.22604 -1.08549 -1.06543 -1.06129 -0.89895 -0.89431 -0.85018 -0.84189 -0.79216 -0.77916 -0.77456 -0.75361 -0.73906 -0.70637 -0.67373 -0.65974 -0.65353 -0.63338 -0.61386 -0.60053 -0.57696 -0.57129 -0.55703 -0.53273 -0.50837 -0.49886 -0.49630 -0.49061 -0.48154 -0.47419 -0.46935 -0.45924 -0.45509 -0.44945 -0.44832 -0.44346 -0.43352 -0.41759 -0.41491 -0.41150 -0.40399 -0.39660 -0.39538 -0.38680 -0.38192 -0.37614 -0.37084 -0.36705 -0.36125 -0.35639 -0.34779 -0.34568 -0.34373 -0.32125 -0.31515 -0.29218 -0.28400 -0.27996 -0.27836 -0.26148 -0.26034 -0.25242 -0.09063 -0.07157 -0.02923 -0.02654 0.00341 0.00492 0.01289 0.01478 0.01707 0.01954 0.02293 0.03071 0.03175 0.03471 0.03774 0.04168 0.05090 0.05315 0.05669 0.05962 0.06238 0.06758 0.07124 0.07885 0.08141 0.08478 0.08562 0.09058 0.09163 0.09726 0.10192 0.10391 0.10818 0.11060 0.11418 0.11990 0.12128 0.12505 0.12809 0.12889 0.13151 0.13702 0.14181 0.14455 0.14643 0.14859 0.15013 0.15677 0.15777 0.15952 0.16367 0.16526 0.17060 0.17131 0.17419 0.17670 0.18086 0.18169 0.18466 0.18718 0.18828 0.19374 0.19581 0.19747 0.19949 0.20064 0.20178 0.20637 0.20922 0.21306 0.21613 0.21695 0.21851 0.22309 0.22424 0.22652 0.22825 0.23048 0.23355 0.23851 0.24049 0.24629 0.24684 0.25042 0.25325 0.25409 0.25662 0.25918 0.26179 0.26539 0.26631 0.27135 0.27315 0.27412 0.27538 0.27784 0.27992 0.28618 0.29055 0.29445 0.29756 0.29922 0.30247 0.30750 0.30967 0.31292 0.31692 0.31985 0.32108 0.32526 0.32744 0.33005 0.33281 0.33626 0.34455 0.34746 0.35084 0.35599 0.35934 0.36337 0.36688 0.37196 0.37580 0.38492 0.38802 0.38975 0.39604 0.40723 0.40858 0.42291 0.42727 0.43655 0.44064 0.44398 0.45472 0.46219 0.47161 0.47841 0.47917 0.48560 0.49038 0.50196 0.50616 0.51465 0.51878 0.52338 0.53225 0.53630 0.54339 0.54683 0.54976 0.56147 0.56407 0.57312 0.58124 0.58824 0.59279 0.59621 0.60023 0.60505 0.60942 0.61692 0.61852 0.62787 0.63589 0.63948 0.64140 0.64872 0.65184 0.65813 0.66298 0.66910 0.67304 0.67519 0.68215 0.68269 0.68784 0.69063 0.69527 0.69898 0.70109 0.70693 0.70750 0.71199 0.71496 0.71897 0.72271 0.72761 0.72944 0.73492 0.74075 0.74555 0.75514 0.75907 0.76093 0.77440 0.77937 0.78122 0.78647 0.78938 0.79517 0.80017 0.80779 0.80976 0.81755 0.81929 0.82909 0.83703 0.84275 0.84783 0.85083 0.86455 0.87251 0.87714 0.88155 0.88555 0.90085 0.90712 0.91964 0.92178 0.92455 0.93718 0.94784 0.95798 0.96221 0.97218 0.97323 0.98224 0.98876 0.99128 0.99646 1.00547 1.02062 1.03176 1.03614 1.05033 1.05541 1.05918 1.06181 1.06865 1.08737 1.09214 1.09895 1.11252 1.12500 1.13124 1.14163 1.14781 1.15701 1.15998 1.16480 1.17962 1.19011 1.19640 1.20158 1.21453 1.22546 1.23947 1.24739 1.26126 1.26475 1.28540 1.28886 1.29411 1.30313 1.30750 1.32401 1.32949 1.33541 1.34264 1.35508 1.37002 1.37423 1.38390 1.39050 1.43095 1.43832 1.47129 1.47670 1.48827 1.49851 1.50635 1.51031 1.52016 1.52802 1.53801 1.53991 1.54900 1.55436 1.55718 1.56637 1.57182 1.57707 1.57957 1.58837 1.59471 1.59641 1.60622 1.61100 1.62292 1.62580 1.63270 1.64379 1.65078 1.65832 1.66246 1.67460 1.68084 1.68840 1.69258 1.70230 1.70952 1.71741 1.72697 1.73139 1.73513 1.74525 1.75251 1.76745 1.77318 1.78050 1.78927 1.79699 1.80691 1.81806 1.82197 1.83625 1.84120 1.85245 1.85937 1.86563 1.87838 1.88651 1.89278 1.90485 1.92360 1.92621 1.92777 1.93661 1.93888 1.94627 1.95005 1.96114 1.96836 1.97326 1.98105 1.98998 1.99455 2.00666 2.01487 2.01883 2.02717 2.03456 2.04173 2.05659 2.06387 2.07077 2.07557 2.10133 2.10404 2.11495 2.13989 2.15128 2.15264 2.17310 2.20403 2.22522 2.22821 2.23136 2.27418 2.27636 2.29318 2.30189 2.30331 2.31705 2.32584 2.33374 2.34259 2.35261 2.36306 2.37187 2.39135 2.40738 2.42180 2.43122 2.43796 2.45027 2.45825 2.46567 2.48183 2.49059 2.51641 2.53147 2.56134 2.57707 2.57981 2.59814 2.59894 2.61487 2.62564 2.64647 2.64916 2.66947 2.67551 2.68263 2.68756 2.69338 2.70002 2.70844 2.72557 2.74360 2.75435 2.76632 2.77517 2.77803 2.78082 2.78390 2.78958 2.80487 2.80525 2.81628 2.82290 2.82631 2.83916 2.84161 2.84877 2.85921 2.86637 2.87449 2.87639 2.88809 2.89035 2.89588 2.90506 2.91026 2.92060 2.92586 2.94122 2.94624 2.95521 2.96634 2.96956 2.99572 3.00787 3.03458 3.04046 3.07482 3.07769 3.09428 3.12448 3.14028 3.14975 3.17758 3.18703 3.19655 3.20254 3.22173 3.23887 3.24509 3.25064 3.28036 3.29023 3.32550 3.34078 3.37344 3.37904 3.39953 3.41782 3.42757 3.44734 3.48368 3.50656 3.52538 3.53909 3.55693 3.58000 3.59406 3.63274 3.68226 3.71366 3.73607 3.74462 3.76593 3.80527 3.81929 3.82941 3.83226 3.84055 3.89585 3.92530 4.01562 4.01983 4.02202 4.05622 4.13160 4.13815 4.15019 4.16666 4.18511 4.21930 4.31017 4.35268 4.36891 4.54570 4.58408 4.83405 4.84618 5.14184 5.16755 5.18208 5.25701 5.27915 5.54601 5.62441 5.75977 5.83588 9.81712 23.62012 23.64335 23.81331 23.85732 23.88143 23.90072 23.91663 23.93359 23.95494 23.96685 23.97721 23.99148 24.02072 24.02422 24.06148 24.07698 24.08862 24.09921 24.17218 24.18023 25.99273 26.22163 26.76910 49.97386 50.03511 50.08760 215.81725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O C C C 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 H -0.019415 -0.155673 -0.309313 -0.326684 0.551173 -1.304437 0.649170 0.094138 0.053406 0.057619 -0.130083 -0.188253 0.647507 -0.311000 -0.604193 -0.831203 -0.850530 -0.124585 -0.095970 1.586155 -0.364518 -0.404886 -0.166690 -0.442948 0.189213 0.220207 0.184831 0.185411 0.185962 0.189541 0.156179 0.162174 0.156752 0.164438 0.162365 0.165975 0.168918 0.168790 0.176914 0.176739 0.176806 -0.00000 -1.6333 -0.5042 -2.7479 3.2362 -149.6757 -125.3622 -159.7464 -10.5664 0.2569 3.6549 -4.7476 19.5659 -14.8183 -10.5664 0.2569 3.6549 37.8556 -25.4297 -4.3109 -5.3842 0.3176 -39.3242 -58.3077 2.6669 17.7946 -6.7593 -4639.4416 -2436.7794 -1675.4392 -78.6943 -2.0978 -163.2798 -38.9438 18.8393 53.3202 -1160.3724 -1069.3417 -637.8618 -14.3566 -6.0087 -21.5839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum indanofan CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.5754128 RMSD=7.934e-09 PG=C01 [X(C20H17Cl1O3)] 0 -3.7614385742 -0.9993116188 -1.2669748375 0 0.7716246123 1.4369633499 -2.4569054046 0 1.0073268092 0.6543578371 2.5405314321 0 2.8440596658 -0.7767866613 -1.5753048544 0 0.572639563 1.9305935644 -1.1125345047 0 1.8160840774 1.8772751992 -0.235008049 0 2.1894733636 0.5081804865 0.4041112638 0 0.5784708573 2.8523653109 -2.2634434715 0 3.6086144208 0.6150642213 1.0092951836 0 -0.7537002352 1.5646451177 -0.5010493182 0 1.167742792 0.0900186113 1.4738464939 0 2.1027522281 -0.6349809791 -0.6214521709 0 0.4491582458 -1.1077193728 0.9924342664 0 0.9887789404 -1.5269249385 -0.2302969574 0 4.103115735 -0.6518759594 1.7103642704 0 -1.5599765488 0.5990917822 -1.1091154498 0 -1.1776173592 2.1707989719 0.6854699208 0 -0.6416552512 -1.7591540993 1.561803433 0 0.451564443 -2.610793597 -0.9193269964 0 -2.76038879 0.2449789291 -0.5077329545 0 -2.3886682213 1.8045768363 1.2656909264 0 -1.1865125284 -2.8372746079 0.8690878051 0 -0.6464657677 -3.2578722668 -0.3569668643 0 -3.1931387217 0.829855113 0.6769836221 0 2.6629843601 2.1927277506 -0.8477576248 0 1.711742315 2.6020124069 0.5774738865 0 -0.3676638983 3.2388190947 -2.6331342292 0 1.4548324853 3.4673410696 -2.4535078942 0 3.6036520752 1.4531359709 1.7127059796 0 4.2904224167 0.8782224593 0.1953923532 0 4.1431948996 -1.5036387261 1.0248946929 0 5.1129998798 -0.4942459695 2.0984915814 0 3.464578329 -0.9256700644 2.5552365702 0 -1.2368897304 0.1195044311 -2.0226369485 0 -0.5566707072 2.9169718821 1.1662691306 0 -1.0606553897 -1.4202116857 2.5015280711 0 0.867016466 -2.9248832817 -1.8695781165 0 -2.7095728751 2.2732632027 2.1889699878 0 -2.0483399348 -3.3560624276 1.2730133591 0 -1.1002616416 -4.0948971029 -0.8753010803 0 -4.1307121717 0.5328361566 1.1297112952 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C20H17ClO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7614,-.9993,-1.267;.7716,1.437,-2.4569;1.0073,.6544,2.5405;2.8441,-.7768,-1.5753;.5726,1.9306,-1.1125;1.8161,1.8773,-.235;2.1895,.5082,.4041;.5785,2.8524,-2.2634;3.6086,.6151,1.0093;-.7537,1.5646,-.501;1.1677,.09,1.4738;2.1028,-.635,-.6215;.4492,-1.1077,.9924;.9888,-1.5269,-.2303;4.1031,-.6519,1.7104;-1.56,.5991,-1.1091;-1.1776,2.1708,.6855;-.6417,-1.7592,1.5618;.4516,-2.6108,-.9193;-2.7604,.245,-.5077;-2.3887,1.8046,1.2657;-1.1865,-2.8373,.8691;-.6465,-3.2579,-.357;-3.1931,.8299,.677;2.663,2.1927,-.8478;1.7117,2.602,.5775;-.3677,3.2388,-2.6331;1.4548,3.4673,-2.4535;3.6037,1.4531,1.7127;4.2904,.8782,.1954;4.1432,-1.5036,1.0249;5.113,-.4942,2.0985;3.4646,-.9257,2.5552;-1.2369,.1195,-2.0226;-.5567,2.917,1.1663;-1.0607,-1.4202,2.5015;.867,-2.9249,-1.8696;-2.7096,2.2733,2.189;-2.0483,-3.3561,1.273;-1.1003,-4.0949,-.8753;-4.1307,.5328,1.1297; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/indanofa #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 indanofan CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 16 16 16 12 12 12 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 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 89 89 2291.3357318827 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575400803 PCM SMD-Coulomb. 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0.3406054 0.2202313 0.1904988 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= 1097 RedAO= T EigKep= 1.05D-06 NBF= 1097 NBsUse= 1090 1.00D-06 EigRej= 9.49D-07 NBFU= 1090 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= 1231 1231 1231 1231 1231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1458.58016030045 -1458.64656630444 -0.066406003989 -1458.64650046961 0.000065834827 -1458.64686248877 -0.000362019158 -1458.64692445468 -0.000061965915 -1458.64692942536 -0.000004970673 -1458.64693017203 -0.000000746672 -1458.64693022465 -0.000000052623 -1458.64693022986 -0.000000005209 -1458.64693023082 -0.000000000960 -1458.64693023030 0.000000000524 -1458.64693023024 0.000000000061 -1458.64693023 12 1.452902593392e+03 -8.001799663350e+03 2.798972309574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243611623 LenY= 4242070301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.50976 7.51784 7.52685 7.53300 7.54882 7.57982 7.60818 7.61887 7.63952 7.65133 7.66217 7.66566 7.67435 7.68320 7.70132 7.71050 7.72957 7.76694 7.78698 7.79414 7.82098 7.85530 7.85960 7.86906 7.87149 7.88855 7.93508 7.94067 7.94642 7.95520 7.97363 7.98019 7.98395 8.00377 8.00948 8.01430 8.02693 8.04825 8.06604 8.09090 8.11521 8.14009 8.16139 8.17391 8.18253 8.25682 8.26930 8.28702 8.30254 8.32355 8.36674 8.39973 8.41361 8.43054 8.47262 8.49121 8.53724 8.56581 8.57309 8.65609 8.70081 8.77857 8.86939 8.93513 9.25219 9.38384 9.44482 10.09209 14.43500 14.44869 14.46733 14.48481 14.51422 14.55236 14.56305 14.68418 14.69341 14.80482 14.82569 14.83588 15.11016 15.12017 15.13107 24.05046 24.14225 24.35049 24.44324 24.49719 24.52095 24.54044 24.76878 24.93277 24.93642 24.94800 25.00823 25.13808 25.18500 25.37760 25.38328 25.41257 25.43969 25.79273 25.80219 26.27593 27.12665 28.39430 50.38443 50.46815 50.47890 216.11631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O O C C C 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 H -0.840024 -0.764504 -0.968982 -0.916292 0.725388 0.113725 -1.245673 -0.013977 0.518130 1.018542 0.782873 0.654274 0.960542 0.225830 -0.562606 -0.859747 -0.843594 -0.296434 -0.230931 2.034087 -0.294865 -0.541585 -0.324980 -1.078989 0.153732 0.173815 0.164121 0.163175 0.172822 0.173090 0.165841 0.148112 0.167029 0.144098 0.145939 0.168217 0.173413 0.155811 0.157686 0.160157 0.162733 -0.00000 -1.6419 -0.4514 -2.6499 3.1499 -149.5494 -125.3511 -159.2701 -10.3156 0.2416 3.5436 -4.8259 19.3724 -14.5465 -10.3156 0.2416 3.5436 36.9373 -23.7831 -3.1767 -5.7391 -0.2258 -38.6056 -57.3494 2.3179 17.4497 -6.5578 -4636.0772 -2438.3348 -1671.3293 -76.0068 -1.5321 -159.9738 -37.4446 18.0734 50.4713 -1159.4734 -1068.0745 -638.2186 -14.4987 -5.9062 -21.5150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 APULGAR 2022-11-15T00:00:00.000 0 Single Point indanofan CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.6469302 RMSD=4.534e-09 Dipole=-0.8244761,0.3768093,0.8449917 Quadrupole=-4.5220671,15.3182072,-10.7961401,5.9648524,-0.8648596,-3.5041972 PG=C01 [X(C20H17Cl1O3)] 0 -3.7614385742 -0.9993116188 -1.2669748375 0 0.7716246123 1.4369633499 -2.4569054046 0 1.0073268092 0.6543578371 2.5405314321 0 2.8440596658 -0.7767866613 -1.5753048544 0 0.572639563 1.9305935644 -1.1125345047 0 1.8160840774 1.8772751992 -0.235008049 0 2.1894733636 0.5081804865 0.4041112638 0 0.5784708573 2.8523653109 -2.2634434715 0 3.6086144208 0.6150642213 1.0092951836 0 -0.7537002352 1.5646451177 -0.5010493182 0 1.167742792 0.0900186113 1.4738464939 0 2.1027522281 -0.6349809791 -0.6214521709 0 0.4491582458 -1.1077193728 0.9924342664 0 0.9887789404 -1.5269249385 -0.2302969574 0 4.103115735 -0.6518759594 1.7103642704 0 -1.5599765488 0.5990917822 -1.1091154498 0 -1.1776173592 2.1707989719 0.6854699208 0 -0.6416552512 -1.7591540993 1.561803433 0 0.451564443 -2.610793597 -0.9193269964 0 -2.76038879 0.2449789291 -0.5077329545 0 -2.3886682213 1.8045768363 1.2656909264 0 -1.1865125284 -2.8372746079 0.8690878051 0 -0.6464657677 -3.2578722668 -0.3569668643 0 -3.1931387217 0.829855113 0.6769836221 0 2.6629843601 2.1927277506 -0.8477576248 0 1.711742315 2.6020124069 0.5774738865 0 -0.3676638983 3.2388190947 -2.6331342292 0 1.4548324853 3.4673410696 -2.4535078942 0 3.6036520752 1.4531359709 1.7127059796 0 4.2904224167 0.8782224593 0.1953923532 0 4.1431948996 -1.5036387261 1.0248946929 0 5.1129998798 -0.4942459695 2.0984915814 0 3.464578329 -0.9256700644 2.5552365702 0 -1.2368897304 0.1195044311 -2.0226369485 0 -0.5566707072 2.9169718821 1.1662691306 0 -1.0606553897 -1.4202116857 2.5015280711 0 0.867016466 -2.9248832817 -1.8695781165 0 -2.7095728751 2.2732632027 2.1889699878 0 -2.0483399348 -3.3560624276 1.2730133591 0 -1.1002616416 -4.0948971029 -0.8753010803 0 -4.1307121717 0.5328361566 1.1297112952