Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triflumizole_E CONF194 octanol EM64L-G16RevC.01 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9125,1.6918,.5598;-2.7773,-2.6313,-1.2828;-.744,-2.0673,-1.6858;-1.2397,-3.0866,.1432;2.2201,1.7927,-.4324;2.6498,-1.0433,.2326;.4305,-.7948,.6282;4.7879,-1.5717,.1282;1.4444,-.3803,.0021;1.4834,.7469,-.9972;2.3774,2.8896,-1.3131;-.8085,-.1745,.5468;3.165,3.9784,-.6189;-1.8905,-.8306,-.0517;-1.0218,1.0665,1.1424;-3.1502,-.2504,-.054;2.8238,-2.1385,1.0546;2.4863,4.5266,.6271;3.8794,-.752,-.296;-1.6661,-2.1549,-.7152;-2.2785,1.6446,1.1493;-3.336,.9806,.5513;4.1401,-2.4453,.9692;.4596,1.053,-1.2396;1.928,.3838,-1.935;1.3935,3.2712,-1.6208;2.8978,2.5697,-2.2263;4.1636,3.6057,-.3737;3.3095,4.7818,-1.3459;-.1961,1.5772,1.6207;-3.9889,-.7468,-.5215;2.0098,-2.5851,1.5974;3.0662,5.344,1.0573;1.492,4.9161,.3983;2.3739,3.7652,1.3993;4.0483,.0681,-.9737;-2.4242,2.6074,1.6198;4.663,-3.2468,1.4664; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950954/Gau-26152.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950954/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF194/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 triflumizole_E CONF194 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 -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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7295 1.3357 1.3417 1.3367 1.3984 1.4155 1.3949 1.3805 1.3698 1.2616 1.388 1.295 1.3748 1.5069 1.0957 1.0995 1.5125 1.0993 1.0987 1.3998 1.393 1.5211 1.0937 1.0931 1.3869 1.4981 1.3834 1.0822 1.3843 1.0809 1.3542 1.0755 1.0907 1.0921 1.0902 1.0772 1.3845 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.7511 125.7607 127.6622 106.5771 122.7763 105.7827 117.1503 116.274 126.563 107.7682 111.8792 112.2405 109.3575 109.2149 106.3416 109.2761 110.1024 110.1302 110.1609 110.1518 106.9982 120.3714 120.6477 118.819 113.7713 109.455 107.0227 110.276 109.8078 106.1857 120.4434 119.2043 120.3402 120.9005 119.508 119.5835 119.5532 120.8854 119.5613 105.3475 122.3165 132.3324 110.8533 111.2973 111.9945 107.4244 107.3812 107.6751 111.6416 123.0468 125.31 106.7158 106.8413 112.2672 106.9069 111.4479 112.3022 119.4282 119.7734 120.7984 119.3525 119.7941 120.8533 110.6499 121.7209 127.6291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 177.1964 -62.554 56.904 179.1955 58.0768 -59.6796 2.0767 -176.7151 -177.9243 3.2838 179.7368 0.3534 -0.2623 -179.6457 -179.9226 0.5123 0.0765 -179.4886 176.1829 -5.1659 113.5042 -71.1753 0.141 179.6943 -0.3166 179.7362 -69.3152 168.8584 52.8654 112.0233 -9.8031 -125.7962 -61.4359 62.4253 177.0911 59.6472 -176.4916 -61.8259 177.4523 -58.6865 55.9793 175.6339 -5.625 0.2287 178.9699 -175.2259 3.7406 0.1662 179.1327 -176.8619 -57.362 63.2292 59.7228 179.2227 -60.1861 -56.9513 62.5486 -176.8602 -0.567 179.4626 -179.2938 0.7358 -177.618 -57.9623 61.9622 1.1245 120.7802 -119.2953 -0.2173 179.8011 -179.183 0.8354 -179.369 0.5181 0.6018 -179.5111 0.3594 -179.6972 179.6546 -0.4021 179.7586 -0.128 -0.26 179.8534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2127.3700758209 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.97D-07 NBFU= 602 Berny optimization. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00256 0.00480 0.00547 0.00672 0.00942 0.01048 0.01609 0.01643 0.01694 0.01884 0.02122 0.02209 0.02257 0.02275 0.02283 0.02296 0.02303 0.02307 0.02314 0.02452 0.02525 0.03234 0.03597 0.04578 0.04888 0.05004 0.05420 0.05572 0.05614 0.05665 0.06652 0.07430 0.08561 0.10457 0.11234 0.11363 0.12196 0.12422 0.13718 0.13909 0.15681 0.15956 0.15987 0.16000 0.16002 0.16003 0.16015 0.16024 0.16146 0.20527 0.21913 0.21966 0.22317 0.22533 0.23311 0.23746 0.23855 0.24373 0.24793 0.24834 0.24968 0.25000 0.25014 0.25144 0.25348 0.28111 0.29048 0.30175 0.30663 0.31526 0.32225 0.33167 0.33732 0.33819 0.33940 0.34307 0.34454 0.34533 0.34677 0.34775 0.34822 0.35401 0.35737 0.35857 0.35984 0.36210 0.36517 0.36651 0.39316 0.43359 0.44232 0.44535 0.44934 0.46310 0.46923 0.47588 0.47761 0.48091 0.48405 0.50007 0.50960 0.52972 0.55059 0.55867 0.58253 0.66675 0.83050 -3.96962905e-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 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 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 3.33086 2.55647 2.57009 2.56479 2.68011 2.71471 2.65961 2.63314 2.61215 2.40280 2.64223 2.46936 2.62694 2.86083 2.06762 2.07630 2.86912 2.07778 2.07590 2.66132 2.64845 2.89149 2.07054 2.07061 2.63307 2.84200 2.62519 2.04680 2.62425 2.04315 2.57063 2.03270 2.06710 2.07014 2.06564 2.03558 2.62754 2.04624 2.03918 1.96457 2.20290 2.22144 1.85853 2.14234 1.84529 2.04850 2.02423 2.21007 1.89042 1.94048 1.94137 1.90472 1.90926 1.87728 1.89799 1.90486 1.90536 1.93256 1.93624 1.88648 2.10011 2.11210 2.06749 1.97950 1.89862 1.87317 1.92433 1.92021 1.86379 2.10749 2.08904 2.08656 2.11323 2.07531 2.09463 2.08124 2.10123 2.10072 1.84228 2.12324 2.31761 1.93621 1.93674 1.94212 1.88203 1.88084 1.88347 1.94766 2.13471 2.20057 1.85508 1.85564 1.96530 1.85494 1.96007 1.96434 2.08118 2.09735 2.10466 2.08013 2.08745 2.11561 1.93100 2.12015 2.23203 3.12653 -1.06399 1.02773 3.10176 0.99180 -1.06668 0.03286 -3.08118 -3.07787 0.09128 -3.12165 0.03014 -0.00567 -3.13707 3.11958 0.00093 0.00396 -3.11469 3.04137 -0.13108 2.14281 -1.08995 -0.00053 3.11706 -0.00325 3.13540 -1.24709 2.92117 0.87163 1.92499 -0.18993 -2.23947 -1.10312 1.04502 3.05550 0.98971 3.13786 -1.13486 3.08437 -1.05068 0.95980 3.07199 -0.08428 0.01926 -3.13701 -3.06371 0.06998 -0.01162 3.12208 -3.09843 -1.00664 1.09090 1.05083 -3.14057 -1.04303 -1.00035 1.09143 -3.09421 -0.01483 3.12623 3.14142 -0.00070 -3.07438 -0.98096 1.11159 0.05271 2.14613 -2.04451 -0.00033 -3.14034 -3.13394 0.00924 -3.13825 0.00247 0.00387 -3.13859 0.00559 -3.13283 3.13536 -0.00306 -3.13739 0.00508 0.00261 -3.13811 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00000 -0.00008 -0.00007 -0.00009 -0.00022 -0.00016 -0.00020 -0.00014 -0.00006 -0.00001 -0.00008 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00010 -0.00018 -0.00022 0.00002 0.00004 -0.00007 -0.00002 0.00006 0.00004 0.00005 0.00011 0.00010 0.00011 0.00006 0.00006 0.00008 0.00007 0.00007 0.00009 0.00005 0.00005 0.00007 -0.00004 -0.00008 -0.00000 -0.00004 0.00003 0.00005 -0.00001 0.00001 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 0.00005 0.00005 0.00004 0.00000 0.00000 0.00004 0.00003 -0.00007 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 3.33085 2.55649 2.57013 2.56479 2.68009 2.71468 2.65960 2.63313 2.61214 2.40281 2.64223 2.46936 2.62694 2.86083 2.06762 2.07630 2.86913 2.07778 2.07590 2.66132 2.64845 2.89149 2.07053 2.07061 2.63305 2.84196 2.62519 2.04680 2.62425 2.04315 2.57062 2.03270 2.06710 2.07014 2.06564 2.03558 2.62753 2.04624 2.03918 1.96458 2.20291 2.22141 1.85855 2.14234 1.84529 2.04851 2.02421 2.21009 1.89042 1.94050 1.94138 1.90472 1.90923 1.87728 1.89799 1.90488 1.90537 1.93255 1.93623 1.88648 2.10013 2.11208 2.06747 1.97948 1.89862 1.87316 1.92433 1.92021 1.86381 2.10751 2.08903 2.08656 2.11323 2.07530 2.09463 2.08123 2.10123 2.10073 1.84227 2.12324 2.31761 1.93621 1.93673 1.94211 1.88203 1.88085 1.88347 1.94765 2.13471 2.20058 1.85508 1.85565 1.96528 1.85495 1.96005 1.96435 2.08118 2.09735 2.10465 2.08013 2.08745 2.11560 1.93101 2.12015 2.23202 3.12650 -1.06402 1.02772 3.10167 0.99172 -1.06676 0.03264 -3.08134 -3.07806 0.09113 -3.12171 0.03013 -0.00575 -3.13709 3.11960 0.00093 0.00400 -3.11467 3.04133 -0.13119 2.14263 -1.09016 -0.00052 3.11710 -0.00332 3.13538 -1.24703 2.92121 0.87168 1.92511 -0.18983 -2.23936 -1.10306 1.04508 3.05557 0.98979 3.13793 -1.13476 3.08442 -1.05063 0.95986 3.07195 -0.08435 0.01926 -3.13705 -3.06368 0.07003 -0.01162 3.12208 -3.09835 -1.00657 1.09097 1.05091 -3.14049 -1.04296 -1.00030 1.09149 -3.09417 -0.01483 3.12623 3.14146 -0.00067 -3.07445 -0.98106 1.11150 0.05261 2.14599 -2.04463 -0.00032 -3.14033 -3.13394 0.00923 -3.13824 0.00248 0.00388 -3.13859 0.00568 -3.13279 3.13539 -0.00308 -3.13741 0.00506 0.00259 -3.13812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001288 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.372993e-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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7626 1.3528 1.36 1.3572 1.4183 1.4366 1.4074 1.3934 1.3823 1.2715 1.3982 1.3067 1.3901 1.5139 1.0941 1.0987 1.5183 1.0995 1.0985 1.4083 1.4015 1.5301 1.0957 1.0957 1.3934 1.5039 1.3892 1.0831 1.3887 1.0812 1.3603 1.0757 1.0939 1.0955 1.0931 1.0772 1.3904 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.5615 126.2167 127.279 106.4861 122.7469 105.7272 117.3705 115.9799 126.6279 108.313 111.1815 111.2324 109.1324 109.3923 107.56 108.7466 109.1403 109.169 110.7278 110.9386 108.0873 120.3272 121.0142 118.4582 113.4168 108.7827 107.3246 110.2561 110.02 106.7871 120.7502 119.6934 119.5511 121.079 118.9063 120.0132 119.2462 120.3916 120.3621 105.5549 121.6527 132.7891 110.9366 110.9669 111.275 107.8322 107.7644 107.915 111.5925 122.3097 126.0831 106.2883 106.3203 112.6034 106.2805 112.3035 112.5482 119.2427 120.1692 120.5881 119.1827 119.6018 121.2155 110.6382 121.4759 127.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 179.1367 -60.9622 58.8845 177.7177 56.8258 -61.1161 1.8828 -176.5386 -176.3488 5.2298 -178.8572 1.7268 -0.3246 -179.7406 178.7388 0.0533 0.2266 -178.4589 174.2579 -7.5105 122.7737 -62.4494 -0.0306 178.5947 -0.1863 179.6453 -71.453 167.3709 49.9408 110.294 -10.8822 -128.3122 -63.2041 59.8755 175.067 56.7065 179.786 -65.0224 176.7211 -60.1994 54.9922 176.0123 -4.8288 1.1037 -179.7374 -175.5378 4.0096 -0.6656 178.8818 -177.5267 -57.6763 62.5038 60.2082 -179.9414 -59.7612 -57.3158 62.5346 -177.2853 -0.8499 179.1199 179.99 -0.0402 -176.149 -56.205 63.6894 3.02 122.964 -117.1416 -0.019 -179.9281 -179.5615 0.5294 -179.8084 0.1416 0.2217 -179.8282 0.3202 -179.4979 179.6427 -0.1753 -179.7593 0.2908 0.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393183977 PCM SMD-Coulomb. 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2.519588 2.497955 4.741569 9.350058 8.110960 0.000000 6.919702 8.885903 7.830757 8.503517 3.349378 6.170627 5.827586 7.415993 5.354198 4.424927 2.800260 5.520899 2.177352 6.639497 4.461773 6.853779 7.326187 1.095470 6.299993 7.878315 4.771253 6.018854 7.979561 4.311554 5.139402 2.590984 3.795140 3.082635 2.532206 3.694596 7.848961 7.714515 1.769321 0.000000 7.354515 8.636901 7.447417 7.833330 2.692926 5.040418 4.994795 6.130802 4.485120 3.950530 2.840724 5.020974 2.179411 6.337952 4.106057 6.825645 6.037300 1.093091 5.161886 7.471197 4.818200 6.163035 6.604865 4.195349 4.765816 3.172793 3.852507 2.521419 3.080731 3.087529 7.891893 6.449131 1.766636 1.769629 0.000000 9.270422 7.623934 5.602934 6.521139 2.585203 2.159339 4.061847 2.127410 2.818293 2.645025 3.357393 5.108030 4.114285 6.189702 5.500356 7.361496 3.253418 5.084778 1.077182 6.374662 6.790167 7.607182 3.201585 3.720888 2.316276 4.245846 3.078573 3.675885 4.870589 5.015163 8.227196 4.229997 5.841036 5.736168 4.781639 0.000000 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8489,2.0659,-.3362;3.1972,-2.6562,1.0346;1.0962,-2.4023,1.5176;1.6844,-3.1155,-.4502;-2.2805,1.5685,.4265;-2.5226,-1.3329,-.2728;-.2873,-.9302,-.5628;-4.6545,-1.967,-.2999;-1.3649,-.5873,.0184;-1.5306,.5268,1.0298;-2.5097,2.6708,1.3188;.8994,-.1998,-.4479;-3.2663,3.7544,.5714;2.0702,-.8164,.0343;.9814,1.1216,-.9077;3.2768,-.1208,.0749;-2.5981,-2.4412,-1.1139;-2.4831,4.3424,-.6042;-3.8061,-1.0986,.1837;2.0151,-2.2356,.5289;2.1832,1.8178,-.8784;3.3205,1.1893,-.3836;-3.9067,-2.8127,-1.1111;-.5424,.8796,1.3399;-2.0385,.1366,1.9226;-1.5426,3.0496,1.6796;-3.0835,2.3189,2.1869;-4.2203,3.3428,.2237;-3.5062,4.5424,1.294;.0894,1.5968,-1.2971;4.169,-.5953,.4594;-1.7266,-2.839,-1.6031;-3.0464,5.1471,-1.0857;-1.5258,4.7567,-.2695;-2.2742,3.5823,-1.3614;-4.0433,-.277,.8386;2.2296,2.8388,-1.2363;-4.3628,-3.6366,-1.638; 0.2711594 0.1627029 0.1109570 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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-07 NBFU= 602 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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 3.59079094e-01 2.05852227e+00 6.97703300e-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 17 9 9 9 8 7 7 7 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 -0.013916327 0.006420796 -0.000044155 -0.012826873 -0.006263750 -0.006829319 0.011668223 -0.000521543 -0.012405656 0.005392838 -0.012557099 0.009950908 0.004462864 0.001613246 0.007251036 -0.002693384 0.001577198 -0.000962741 -0.002838450 -0.006077019 0.005446498 0.015407934 -0.003022659 -0.001908306 0.000727859 0.003782002 -0.004181391 -0.007332735 -0.007643713 -0.006179809 0.001468907 0.008522405 -0.007912738 -0.000353791 0.000969463 0.000149545 0.002671041 0.001599410 -0.001074025 -0.001564145 0.000716671 0.000789692 0.002084707 0.003655853 0.003400778 -0.004656878 -0.002455644 -0.002438922 -0.004431167 -0.007284585 0.006806466 -0.001177295 0.001764338 0.002966406 0.001345780 0.012318970 -0.010702465 -0.004599865 0.013073501 0.005471419 0.000973465 0.004442150 0.002457605 0.006824552 -0.003330987 -0.000198185 0.003032773 -0.009925741 0.007948958 0.000032937 0.000645211 0.001430530 0.001973954 0.000306570 0.000110708 -0.001754622 -0.000629181 0.001017731 0.000549647 -0.001859517 -0.000095140 0.000869904 -0.001651986 0.000600027 0.000120744 0.001541454 -0.001313156 0.001348955 -0.000304573 -0.000271457 0.000463986 -0.001360021 -0.000612475 -0.000355485 0.000548716 -0.000318560 0.001387081 0.001720465 0.000872723 -0.002212809 0.000524179 -0.000959946 -0.000059892 -0.002190816 0.000807649 -0.001640244 0.000783283 0.000373847 -0.000782568 0.001026653 0.000302946 0.000388373 -0.000473700 0.000252973 0.015407934 0.004954920 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21570485966 -1580.21570619130 -0.000001331648 -1580.21570618748 0.000000003825 -1580.21570620699 -0.000000019512 -1580.21570620687 0.000000000121 -1580.21570620680 0.000000000065 -1580.21570620695 -0.000000000146 -1580.21570620704 -0.000000000092 -1580.21570621 8 1.574849139970e+03 -7.930389998381e+03 2.668021819377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT118817.200S 2021-12-12T20:21:37.000 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 Cl F F F O N N N 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 0.358485 -0.164488 -0.060394 -0.058435 -0.038561 0.228329 0.145453 -0.246788 -0.397463 -0.587300 -0.088920 -0.047266 -0.401397 -0.723710 -0.119801 -0.302104 0.175697 -0.461850 0.035716 0.706711 -0.720679 0.513294 -0.347150 0.207331 0.215172 0.160250 0.163954 0.165085 0.159654 0.181456 0.181696 0.187390 0.149760 0.143092 0.146064 0.190737 0.186005 0.164975 -0.00000 -101.56420 -24.72486 -24.72063 -24.71960 -19.14260 -14.39358 -14.33546 -14.31319 -10.44214 -10.28971 -10.25001 -10.24368 -10.24021 -10.23979 -10.21935 -10.21703 -10.20806 -10.20654 -10.20253 -10.19662 -10.19604 -10.16568 -10.15324 -9.47874 -7.24330 -7.23360 -7.23328 -1.32736 -1.24065 -1.23651 -1.05706 -1.04054 -0.97617 -0.91368 -0.89452 -0.85361 -0.80221 -0.79542 -0.77044 -0.75917 -0.73067 -0.71976 -0.67750 -0.66260 -0.65235 -0.63284 -0.61051 -0.60621 -0.60121 -0.58879 -0.58323 -0.56961 -0.54641 -0.51752 -0.51461 -0.50335 -0.49204 -0.48618 -0.48529 -0.48138 -0.46446 -0.46305 -0.45785 -0.44839 -0.44513 -0.44202 -0.43983 -0.42782 -0.42605 -0.42461 -0.41953 -0.41407 -0.40273 -0.40014 -0.39239 -0.37491 -0.36837 -0.35312 -0.34861 -0.34103 -0.33138 -0.32806 -0.31444 -0.29595 -0.28837 -0.28711 -0.27831 -0.25017 -0.24435 -0.06952 -0.04507 -0.02857 0.00138 0.00360 0.01017 0.01323 0.02029 0.02478 0.03026 0.03136 0.03602 0.03874 0.04222 0.04562 0.05026 0.05431 0.05501 0.05753 0.05904 0.06767 0.06904 0.07274 0.07677 0.08213 0.08274 0.08674 0.08957 0.09613 0.10063 0.10212 0.10276 0.10786 0.11119 0.11525 0.11941 0.12017 0.12345 0.12501 0.13066 0.13105 0.13609 0.14037 0.14334 0.14385 0.14794 0.15402 0.15523 0.15897 0.16365 0.16625 0.16870 0.17254 0.17624 0.18007 0.18294 0.18540 0.18616 0.18881 0.19329 0.19627 0.19880 0.20214 0.20473 0.20508 0.20849 0.21473 0.21622 0.21955 0.22186 0.22427 0.22608 0.22686 0.22877 0.23431 0.23759 0.23899 0.24299 0.24357 0.24736 0.24820 0.25200 0.25710 0.25932 0.26292 0.26619 0.26876 0.27175 0.27420 0.27705 0.27820 0.28381 0.28652 0.29338 0.29612 0.29972 0.30037 0.30916 0.31204 0.31613 0.31927 0.32095 0.32329 0.32835 0.33274 0.33899 0.34277 0.34604 0.35403 0.35580 0.36110 0.36576 0.36722 0.37358 0.38105 0.38496 0.39007 0.39630 0.40312 0.40689 0.41111 0.41905 0.42457 0.42922 0.43185 0.43897 0.44592 0.45046 0.45541 0.45781 0.46053 0.46658 0.47050 0.47727 0.48439 0.49656 0.49893 0.50460 0.52137 0.53102 0.53421 0.53757 0.54535 0.55065 0.55861 0.56159 0.57076 0.57589 0.58234 0.58748 0.59641 0.59942 0.60437 0.61095 0.62088 0.62392 0.63591 0.63902 0.64870 0.65495 0.65999 0.66638 0.67215 0.67384 0.67682 0.68059 0.68325 0.68574 0.68753 0.69126 0.69909 0.70435 0.70856 0.71803 0.72196 0.72239 0.72938 0.73704 0.74457 0.75226 0.75732 0.76106 0.77182 0.77554 0.78502 0.78847 0.80135 0.80529 0.81689 0.82636 0.82833 0.84318 0.85230 0.86020 0.86464 0.86796 0.86993 0.87996 0.88855 0.90039 0.90858 0.91585 0.92118 0.92415 0.93631 0.94287 0.95094 0.95821 0.96374 0.96892 0.97902 0.98445 0.99085 1.00827 1.01161 1.02198 1.03396 1.03947 1.04276 1.04914 1.05659 1.06125 1.07817 1.08268 1.08761 1.09957 1.10711 1.12355 1.13878 1.14455 1.14902 1.16400 1.17516 1.18686 1.19397 1.20486 1.21304 1.21968 1.23593 1.24823 1.27113 1.28427 1.28614 1.29568 1.31725 1.33143 1.35877 1.36246 1.37816 1.39304 1.40795 1.42195 1.43549 1.44494 1.45152 1.46290 1.46862 1.47840 1.47888 1.48759 1.49574 1.49981 1.51720 1.52639 1.53063 1.54059 1.54620 1.55218 1.55802 1.55964 1.56409 1.57332 1.57616 1.58461 1.59183 1.59694 1.60640 1.60988 1.62493 1.62827 1.63239 1.63820 1.64501 1.65461 1.65930 1.67630 1.68593 1.68970 1.70394 1.70736 1.71551 1.72124 1.72833 1.73749 1.74115 1.74537 1.76179 1.77046 1.78137 1.78736 1.80387 1.81010 1.81286 1.82411 1.83799 1.85014 1.86191 1.87935 1.88224 1.88800 1.89351 1.90622 1.91135 1.93596 1.94278 1.95570 1.96078 1.96803 1.97608 1.99835 2.00982 2.04700 2.04977 2.05453 2.07154 2.07492 2.08106 2.08682 2.09669 2.10678 2.11477 2.12737 2.14475 2.15456 2.17229 2.19448 2.19968 2.21376 2.23678 2.24722 2.26197 2.26977 2.27055 2.28978 2.29292 2.32050 2.32713 2.34731 2.35393 2.35757 2.37530 2.40442 2.42137 2.43607 2.43886 2.45876 2.47877 2.51204 2.51706 2.52934 2.53727 2.54672 2.55367 2.55786 2.56009 2.56797 2.58574 2.59478 2.60357 2.61841 2.62657 2.63240 2.64734 2.65100 2.65927 2.67064 2.67648 2.69312 2.72053 2.73179 2.74023 2.75291 2.75532 2.76294 2.77143 2.78133 2.78248 2.78940 2.81225 2.81505 2.82177 2.83537 2.84006 2.85201 2.86459 2.87583 2.88725 2.89810 2.91832 2.92692 2.93367 2.94437 2.95473 2.96814 2.98046 2.98546 3.01444 3.04483 3.06122 3.07844 3.10033 3.11499 3.13141 3.15832 3.16783 3.20125 3.20922 3.23996 3.27216 3.29056 3.32527 3.35503 3.38323 3.41037 3.44108 3.49125 3.53313 3.56412 3.59045 3.63968 3.70489 3.71033 3.73678 3.74214 3.74754 3.75241 3.76642 3.77419 3.79191 3.79704 3.80956 3.81687 3.82256 3.82786 3.84094 3.85617 3.89233 3.89909 3.92412 3.94066 3.95614 3.96283 3.98912 4.06264 4.09454 4.10099 4.11243 4.12457 4.13383 4.15759 4.17535 4.19150 4.21362 4.33446 4.45260 4.49284 4.69452 4.76479 4.83496 4.91070 4.93646 4.95639 5.13975 5.23746 5.30712 5.40616 5.70093 6.31364 6.36081 6.38157 6.38624 6.41244 6.46664 6.50221 6.72355 6.75537 9.77525 23.47571 23.60769 23.78208 23.85194 23.85918 23.89044 23.91197 23.91522 23.94026 23.94584 23.98836 24.01730 24.07152 24.15356 24.18911 25.82882 26.13563 26.60846 35.51288 35.66737 35.72091 49.96262 66.75696 66.77184 66.83421 215.76687 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 Cl F F F O N N N 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 0.375172 -0.162088 -0.071025 -0.073199 -0.053562 0.212784 0.135750 -0.248026 -0.372110 -0.536894 -0.101409 -0.142409 -0.390227 -0.760879 -0.051101 -0.163603 0.181191 -0.468010 0.042381 0.631990 -0.791919 0.531503 -0.374954 0.209814 0.221499 0.162019 0.167663 0.166646 0.161203 0.190396 0.184596 0.190502 0.151168 0.143937 0.146979 0.195289 0.189693 0.169240 -0.00000 2.45456066e-01 2.20969491e+00 7.74595958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6239 5.6165 1.9688 5.9842 -169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550 -20.3526 8.5100 11.8427 -11.5415 -6.0570 6.2550 154.9776 9.1663 23.5517 -17.2194 40.6498 27.6164 -5.4340 -6.2995 -8.8365 -20.8257 -8307.1528 -4118.8835 -667.7280 -535.2435 -11.6213 -95.4475 57.9505 -0.6088 -8.2513 -1972.2488 -1303.3750 -780.3503 69.5168 21.1324 -22.8962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1580.2157062 3.422E-9 4.207E-6 -16.275241,7.60507,8.6701711,7.2306139,-3.3378365,-5.1408289 C01 [X(C15H15Cl1F3N3O1)] -0.396246 2.2150428 -0.6925126 0.000000268 -0.000000106 -0.000000756 -0.000012176 0.000000319 -0.000005166 0.000008653 0.000001442 -0.000013791 0.000000173 -0.000001204 0.000003402 -0.000000854 0.000003181 -0.000005334 0.000003252 -0.000007539 -0.000002874 -0.000003648 -0.000002306 0.000001538 -0.000002356 0.000001222 0.000004141 0.000005229 0.000001675 -0.000001431 0.000004268 0.000004480 -0.000000697 -0.000002982 -0.000011734 0.000004716 0.000002785 -0.000000021 -0.000000891 0.000007486 0.000002496 -0.000001983 -0.000004581 -0.000007979 -0.000006323 -0.000001668 -0.000001805 0.000000601 -0.000001386 -0.000001139 -0.000001422 0.000003147 0.000003696 0.000007547 -0.000001709 0.000000366 0.000004960 -0.000003634 0.000003334 0.000000579 0.000002205 0.000015144 0.000020369 -0.000002663 -0.000001545 -0.000002122 0.000005476 0.000001569 0.000000839 -0.000005897 -0.000000838 -0.000007164 0.000000710 -0.000000964 0.000000362 0.000001387 -0.000000527 0.000001820 0.000001412 0.000001799 0.000000056 0.000001380 0.000001006 0.000000357 -0.000001679 -0.000000883 0.000000940 -0.000001248 -0.000001022 0.000001216 -0.000000851 0.000000099 0.000000176 0.000000522 -0.000000087 -0.000001233 -0.000001293 0.000000346 0.000000251 0.000000029 -0.000000864 -0.000000766 0.000000926 -0.000001061 -0.000000096 0.000000581 0.000000224 -0.000000259 -0.000000378 0.000000307 -0.000000547 0.000000148 -0.000000055 -0.000000409 -0.000001034 -0.000001026 -0.000000605 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8596,1.8453,.5229;-2.966,-2.7213,-1.0475;-.8969,-2.3256,-1.5712;-1.3909,-3.1369,.3844;2.2647,1.8038,-.4254;2.6968,-1.0991,.1683;.4497,-.8416,.5249;4.8626,-1.6041,.1231;1.4897,-.4155,-.0697;1.5628,.7391,-1.046;2.4049,2.9465,-1.2846;-.7809,-.1806,.4633;3.1147,4.0487,-.5188;-1.9249,-.8506,-.0118;-.9295,1.1177,.9698;-3.1714,-.2281,0;2.8597,-2.2278,.9689;2.3285,4.5496,.6945;3.952,-.7731,-.3102;-1.7983,-2.247,-.5558;-2.1709,1.7408,.9929;-3.2811,1.0613,.504;4.1876,-2.5195,.9224;.5477,1.0416,-1.3204;2.0698,.4096,-1.9634;1.4081,3.2779,-1.6092;2.9761,2.6584,-2.1777;4.1002,3.6841,-.2082;3.2887,4.8729,-1.2195;-.0575,1.6327,1.3539;-4.0434,-.7426,-.3792;2.0263,-2.6932,1.4648;2.8552,5.3706,1.1897;1.34,4.9162,.397;2.1847,3.7539,1.43;4.1229,.0824,-.9422;-2.2686,2.7448,1.3865;4.7052,-3.3312,1.4098; Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triflumizole_E CONF194 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8596,1.8453,.5229;-2.966,-2.7213,-1.0475;-.8969,-2.3256,-1.5712;-1.3909,-3.1369,.3844;2.2647,1.8038,-.4254;2.6968,-1.0991,.1683;.4497,-.8416,.5249;4.8626,-1.6041,.1231;1.4897,-.4155,-.0697;1.5628,.7391,-1.046;2.4049,2.9465,-1.2846;-.7809,-.1806,.4633;3.1147,4.0487,-.5188;-1.9249,-.8506,-.0118;-.9295,1.1177,.9698;-3.1714,-.2281,0;2.8597,-2.2278,.9689;2.3285,4.5496,.6945;3.952,-.7731,-.3102;-1.7983,-2.247,-.5558;-2.1709,1.7408,.9929;-3.2811,1.0613,.504;4.1876,-2.5195,.9224;.5477,1.0416,-1.3204;2.0698,.4096,-1.9634;1.4081,3.2779,-1.6092;2.9761,2.6584,-2.1777;4.1002,3.6841,-.2082;3.2887,4.8729,-1.2195;-.0575,1.6327,1.3539;-4.0434,-.7426,-.3792;2.0263,-2.6932,1.4648;2.8552,5.3706,1.1897;1.34,4.9162,.397;2.1847,3.7539,1.43;4.1229,.0824,-.9422;-2.2686,2.7448,1.3865;4.7052,-3.3312,1.4098; Optimization triflumizole_E CONF194 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF194/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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7626 1.3528 1.36 1.3572 1.4183 1.4366 1.4074 1.3934 1.3823 1.2715 1.3982 1.3067 1.3901 1.5139 1.0941 1.0987 1.5183 1.0995 1.0985 1.4083 1.4015 1.5301 1.0957 1.0957 1.3934 1.5039 1.3892 1.0831 1.3887 1.0812 1.3603 1.0757 1.0939 1.0955 1.0931 1.0772 1.3904 1.0828 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.5615 126.2167 127.279 106.4861 122.7469 105.7272 117.3705 115.9799 126.6279 108.313 111.1815 111.2324 109.1324 109.3923 107.56 108.7466 109.1403 109.169 110.7278 110.9386 108.0873 120.3272 121.0142 118.4582 113.4168 108.7827 107.3246 110.2561 110.02 106.7871 120.7502 119.6934 119.5511 121.079 118.9063 120.0132 119.2462 120.3916 120.3621 105.5549 121.6527 132.7891 110.9366 110.9669 111.275 107.8322 107.7644 107.915 111.5925 122.3097 126.0831 106.2883 106.3203 112.6034 106.2805 112.3035 112.5482 119.2427 120.1692 120.5881 119.1827 119.6018 121.2155 110.6382 121.4759 127.8856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 179.1367 -60.9622 58.8845 177.7177 56.8258 -61.1161 1.8828 -176.5386 -176.3488 5.2298 -178.8572 1.7268 -0.3246 -179.7406 178.7388 0.0533 0.2266 -178.4589 174.2579 -7.5105 122.7737 -62.4494 -0.0306 178.5947 -0.1863 179.6453 -71.453 167.3709 49.9408 110.294 -10.8822 -128.3122 -63.2041 59.8755 175.067 56.7065 179.786 -65.0224 176.7211 -60.1994 54.9922 176.0123 -4.8288 1.1037 -179.7374 -175.5378 4.0096 -0.6656 178.8818 -177.5267 -57.6763 62.5038 60.2082 -179.9414 -59.7612 -57.3158 62.5346 -177.2853 -0.8499 179.1199 179.99 -0.0402 -176.149 -56.205 63.6894 3.02 122.964 -117.1416 -0.019 -179.9281 -179.5615 0.5294 -179.8084 0.1416 0.2217 -179.8282 0.3202 -179.4979 179.6427 -0.1753 -179.7593 0.2908 0.1493 -179.8005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00227 0.00311 0.00353 0.00435 0.00487 0.00541 0.00661 0.00789 0.01182 0.01283 0.01704 0.01815 0.01986 0.02038 0.02251 0.02508 0.02624 0.02677 0.02710 0.02824 0.03215 0.03528 0.03788 0.04113 0.04510 0.04533 0.04820 0.05132 0.05893 0.05990 0.06246 0.07164 0.07427 0.09758 0.09786 0.10498 0.10705 0.10798 0.11274 0.11513 0.12065 0.12078 0.12104 0.12150 0.12559 0.13060 0.13890 0.14093 0.15571 0.15675 0.17157 0.18286 0.18468 0.19251 0.19584 0.20202 0.20743 0.21239 0.21910 0.22293 0.22983 0.23375 0.23552 0.23765 0.23828 0.24743 0.25177 0.26902 0.28714 0.29164 0.30290 0.31152 0.31364 0.31409 0.31532 0.32082 0.32260 0.32551 0.32880 0.33140 0.33224 0.33524 0.33848 0.34130 0.35064 0.35963 0.36119 0.36394 0.36696 0.37019 0.37522 0.38037 0.38655 0.38952 0.39092 0.40382 0.42228 0.44022 0.44999 0.46282 0.46726 0.47357 0.48760 0.50433 0.51081 0.58110 0.76432 Angle between quadratic step and forces= 78.53 degrees. 1 2 0.00031541 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.33086 2.55647 2.57009 2.56479 2.68011 2.71471 2.65961 2.63314 2.61215 2.40280 2.64223 2.46936 2.62694 2.86083 2.06762 2.07630 2.86912 2.07778 2.07590 2.66132 2.64845 2.89149 2.07054 2.07061 2.63307 2.84200 2.62519 2.04680 2.62425 2.04315 2.57063 2.03270 2.06710 2.07014 2.06564 2.03558 2.62754 2.04624 2.03918 1.96457 2.20290 2.22144 1.85853 2.14234 1.84529 2.04850 2.02423 2.21007 1.89042 1.94048 1.94137 1.90472 1.90926 1.87728 1.89799 1.90486 1.90536 1.93256 1.93624 1.88648 2.10011 2.11210 2.06749 1.97950 1.89862 1.87317 1.92433 1.92021 1.86379 2.10749 2.08904 2.08656 2.11323 2.07531 2.09463 2.08124 2.10123 2.10072 1.84228 2.12324 2.31761 1.93621 1.93674 1.94212 1.88203 1.88084 1.88347 1.94766 2.13471 2.20057 1.85508 1.85564 1.96530 1.85494 1.96007 1.96434 2.08118 2.09735 2.10466 2.08013 2.08745 2.11561 1.93100 2.12015 2.23203 3.12653 -1.06399 1.02773 3.10176 0.99180 -1.06668 0.03286 -3.08118 -3.07787 0.09128 -3.12165 0.03014 -0.00567 -3.13707 3.11958 0.00093 0.00396 -3.11469 3.04137 -0.13108 2.14281 -1.08995 -0.00053 3.11706 -0.00325 3.13540 -1.24709 2.92117 0.87163 1.92499 -0.18993 -2.23947 -1.10312 1.04502 3.05550 0.98971 3.13786 -1.13486 3.08437 -1.05068 0.95980 3.07199 -0.08428 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0.00002 0.00002 0.00006 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00006 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00016 -0.00015 -0.00014 0.00000 0.00001 -0.00000 -0.00025 -0.00024 -0.00027 -0.00026 -0.00008 -0.00004 -0.00006 -0.00002 0.00006 0.00002 0.00004 0.00001 -0.00006 -0.00007 -0.00015 -0.00016 0.00000 0.00003 -0.00004 -0.00001 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00010 0.00010 0.00012 0.00012 0.00011 0.00014 0.00009 0.00008 0.00011 -0.00002 -0.00006 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00015 0.00015 0.00014 0.00015 0.00015 0.00015 0.00012 0.00012 0.00012 0.00001 -0.00000 0.00004 0.00003 -0.00008 -0.00012 -0.00011 -0.00012 -0.00016 -0.00014 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00006 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 3.33086 2.55651 2.57014 2.56477 2.68009 2.71468 2.65960 2.63314 2.61214 2.40281 2.64223 2.46936 2.62694 2.86083 2.06762 2.07630 2.86913 2.07778 2.07590 2.66133 2.64844 2.89150 2.07053 2.07061 2.63306 2.84194 2.62519 2.04680 2.62424 2.04315 2.57062 2.03270 2.06710 2.07014 2.06564 2.03558 2.62753 2.04623 2.03918 1.96458 2.20290 2.22142 1.85854 2.14233 1.84529 2.04851 2.02422 2.21008 1.89042 1.94049 1.94137 1.90472 1.90923 1.87728 1.89799 1.90488 1.90537 1.93254 1.93623 1.88648 2.10013 2.11208 2.06748 1.97948 1.89862 1.87316 1.92433 1.92021 1.86381 2.10750 2.08903 2.08656 2.11323 2.07531 2.09462 2.08123 2.10123 2.10073 1.84227 2.12324 2.31762 1.93620 1.93673 1.94212 1.88203 1.88085 1.88347 1.94765 2.13472 2.20056 1.85507 1.85565 1.96529 1.85495 1.96005 1.96437 2.08118 2.09735 2.10466 2.08012 2.08745 2.11561 1.93101 2.12015 2.23202 3.12637 -1.06414 1.02759 3.10176 0.99181 -1.06668 0.03261 -3.08142 -3.07814 0.09101 -3.12173 0.03010 -0.00573 -3.13709 3.11964 0.00095 0.00399 -3.11469 3.04131 -0.13115 2.14266 -1.09011 -0.00053 3.11710 -0.00329 3.13540 -1.24693 2.92131 0.87178 1.92516 -0.18978 -2.23931 -1.10302 1.04512 3.05562 0.98983 3.13797 -1.13472 3.08445 -1.05060 0.95990 3.07197 -0.08434 0.01925 -3.13706 -3.06370 0.07001 -0.01161 3.12209 -3.09828 -1.00649 1.09104 1.05098 -3.14042 -1.04288 -1.00023 1.09156 -3.09409 -0.01483 3.12623 3.14146 -0.00067 -3.07446 -0.98109 1.11148 0.05259 2.14597 -2.04465 -0.00032 -3.14033 -3.13394 0.00923 -3.13824 0.00248 0.00389 -3.13858 0.00565 -3.13280 3.13537 -0.00308 -3.13741 0.00506 0.00259 -3.13812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001226 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.744239e-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 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7626 1.3528 1.36 1.3572 1.4183 1.4366 1.4074 1.3934 1.3823 1.2715 1.3982 1.3067 1.3901 1.5139 1.0941 1.0987 1.5183 1.0995 1.0985 1.4083 1.4015 1.5301 1.0957 1.0957 1.3934 1.5039 1.3892 1.0831 1.3887 1.0812 1.3603 1.0757 1.0939 1.0955 1.0931 1.0772 1.3904 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.5615 126.2167 127.279 106.4861 122.7469 105.7272 117.3705 115.9799 126.6279 108.313 111.1815 111.2324 109.1324 109.3923 107.56 108.7466 109.1403 109.169 110.7278 110.9386 108.0873 120.3272 121.0142 118.4582 113.4168 108.7827 107.3246 110.2561 110.02 106.7871 120.7502 119.6934 119.5511 121.079 118.9063 120.0132 119.2462 120.3916 120.3621 105.5549 121.6527 132.7891 110.9366 110.9669 111.275 107.8322 107.7644 107.915 111.5925 122.3097 126.0831 106.2883 106.3203 112.6034 106.2805 112.3035 112.5482 119.2427 120.1692 120.5881 119.1827 119.6018 121.2155 110.6382 121.4759 127.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 179.1367 -60.9622 58.8845 177.7177 56.8258 -61.1161 1.8828 -176.5386 -176.3488 5.2298 -178.8572 1.7268 -0.3246 -179.7406 178.7388 0.0533 0.2266 -178.4589 174.2579 -7.5105 122.7737 -62.4494 -0.0306 178.5947 -0.1863 179.6453 -71.453 167.3709 49.9408 110.294 -10.8822 -128.3122 -63.2041 59.8755 175.067 56.7065 179.786 -65.0224 176.7211 -60.1994 54.9922 176.0123 -4.8288 1.1037 -179.7374 -175.5378 4.0096 -0.6656 178.8818 -177.5267 -57.6763 62.5038 60.2082 -179.9414 -59.7612 -57.3158 62.5346 -177.2853 -0.8499 179.1199 179.99 -0.0402 -176.149 -56.205 63.6894 3.02 122.964 -117.1416 -0.019 -179.9281 -179.5615 0.5294 -179.8084 0.1416 0.2217 -179.8282 0.3202 -179.4979 179.6427 -0.1753 -179.7593 0.2908 0.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 627 A 604 A 604 965 627 89 89 2107.3448303272 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392353840 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.187040 0.000000 6.122432 2.170690 0.000000 6.072351 2.168897 2.174095 0.000000 7.187319 6.944336 5.325473 6.199143 0.000000 8.117551 6.014703 4.176702 4.572548 2.994295 0.000000 5.950466 4.203878 2.899879 2.945476 3.345939 2.289754 0.000000 10.323724 7.994061 6.046754 6.443863 4.320080 2.224340 4.496272 0.000000 6.765881 5.111387 3.405748 3.988714 2.377508 1.407405 1.271509 3.581300 0.000000 6.703236 5.699527 3.964654 5.078762 1.418253 2.477766 2.491076 4.212550 1.513885 0.000000 7.566601 7.811948 6.227271 7.362134 1.436565 4.308456 4.631050 5.359973 3.690105 2.374567 0.000000 4.554552 3.675854 2.958600 3.019547 3.742128 3.609007 1.398206 5.830160 2.344158 2.935485 4.794106 0.000000 8.338525 9.115227 7.604747 8.529286 2.402250 5.210218 5.666254 5.951513 4.771963 3.693199 1.518272 5.833329 0.000000 4.020733 2.378208 2.379907 2.381019 4.976949 4.631880 2.434517 6.830518 3.442759 3.970043 5.897916 1.408311 7.046867 0.000000 4.021878 4.791073 4.279432 4.319341 3.552469 4.325051 2.436910 6.455408 3.046917 3.227750 4.420964 1.401499 5.211752 2.414246 0.000000 2.724386 2.712108 3.470090 3.432086 5.819040 5.934880 3.710018 8.151907 4.665459 4.943980 6.543986 2.435447 7.620752 1.393358 2.788882 0.000000 8.739409 6.184516 4.535874 4.385825 4.307173 1.393398 2.815496 2.261839 2.497942 3.813711 5.662022 4.207213 6.455433 5.074559 5.054691 6.427450 0.000000 7.681998 9.161495 7.925000 8.544747 2.966120 5.685123 5.711736 6.679503 5.093179 4.258637 2.548112 5.665475 1.530108 6.910391 4.740123 7.318373 6.803749 0.000000 9.230070 7.224770 5.245206 5.883536 3.082242 1.382288 3.601124 1.306728 2.499641 2.921644 4.144625 4.832116 4.898339 5.884966 5.389021 7.150937 2.223837 5.654741 0.000000 5.223183 1.352827 1.360031 1.357226 5.738823 4.695531 2.862986 6.726216 3.794992 4.522648 6.720887 2.518620 7.985917 1.503921 3.795150 2.504042 4.901283 8.049113 5.941264 0.000000 2.731548 4.970415 4.973162 4.976934 4.657239 5.695495 3.708721 7.836678 4.379342 4.370468 5.251524 2.429849 5.962335 2.790166 1.389193 2.421395 6.407542 5.312585 6.745839 4.294079 0.000000 1.762615 4.100505 4.632648 4.605626 5.671971 6.365139 4.188075 8.577211 5.027032 5.096090 6.251711 2.791945 7.132852 2.400124 2.397990 1.388691 6.981667 6.608561 7.506329 3.777073 1.390433 0.000000 10.052994 7.422581 5.666378 5.638229 4.919785 2.192852 4.116452 1.390117 3.562150 4.624084 6.158357 5.510600 6.809446 6.404716 6.278133 7.762472 1.360317 7.313002 2.150516 6.171748 7.654025 8.293240 0.000000 5.769170 5.155581 3.672563 4.911619 2.080855 3.378873 2.638328 5.263142 2.138870 1.094138 2.660639 2.537801 4.034177 3.377385 2.726284 4.145807 4.612448 4.420108 3.987725 4.111337 3.637404 4.241311 5.564095 0.000000 7.500716 6.000092 4.054228 5.483280 2.085020 2.685736 3.222110 4.025865 2.145607 1.098728 2.647425 3.789983 4.052359 4.621151 4.254506 5.633181 4.022209 4.926601 2.770202 4.899125 5.338096 5.928363 4.625131 1.769105 0.000000 6.773646 7.445707 6.059187 7.277253 2.075680 4.896796 4.737421 6.226438 4.002328 2.605152 1.099514 4.587855 2.166968 5.541233 4.096567 5.987775 6.250369 2.787754 4.956761 6.474184 4.684269 5.600655 6.909739 2.413478 2.964943 0.000000 8.327798 8.094812 6.340938 7.695403 2.075286 4.438456 5.092734 5.198154 4.012691 2.638438 1.098518 5.399004 2.168862 6.404951 5.247209 7.132005 5.812840 3.499361 4.026721 7.034729 6.114337 6.992425 6.155322 3.040669 2.433951 1.779229 0.000000 9.175764 9.574194 7.933850 8.776640 2.636643 4.999066 5.860524 5.353142 4.862209 3.976628 2.139375 6.261994 1.095682 7.543517 5.768173 8.259868 6.154302 2.168553 4.460848 8.372076 6.674243 7.865761 6.306389 4.565090 4.233902 3.061953 2.488949 0.000000 8.865539 9.839866 8.334372 9.414249 3.331493 6.159667 6.615019 6.799368 5.703190 4.483005 2.120507 6.703128 1.095722 7.835766 6.057040 8.321101 7.442698 2.165590 5.757103 8.775608 6.671720 7.788533 7.748767 4.711929 4.686207 2.496532 2.433146 1.759150 0.000000 4.878141 5.760517 4.992924 5.046480 2.930546 4.056461 2.658329 6.016570 2.935320 3.030527 3.840783 2.145899 4.405382 3.394035 1.083122 3.871966 4.854083 3.825771 4.963192 4.661514 2.146690 3.382374 5.953801 2.804943 4.126337 3.692545 4.767267 4.892356 5.321532 0.000000 2.859586 2.350000 3.718456 3.653990 6.802877 6.771793 4.584233 8.961651 5.551467 5.836978 7.484004 3.416083 8.614842 2.152835 3.870047 1.081188 7.188630 8.352420 7.995742 2.708254 3.399451 2.148319 8.520599 5.014777 6.419457 6.884505 8.004640 9.270609 9.273644 4.953142 0.000000 8.300675 5.588871 4.230583 3.611256 4.883891 2.161404 2.607234 3.321255 2.798239 4.277815 6.285585 3.898262 7.111416 4.603009 4.848113 5.936217 1.075658 7.289933 3.247414 4.348558 6.123624 6.571737 2.235053 4.887907 4.624033 6.744334 6.542835 6.911600 8.126833 4.802932 6.636770 0.000000 8.508274 10.216146 8.996225 9.542259 3.959712 6.551762 6.694736 7.335774 6.077001 5.302788 3.493046 6.675705 2.175759 7.937027 5.697301 8.311461 7.601627 1.093863 6.418539 9.095568 6.202865 7.529554 8.006261 5.510446 5.930476 3.782481 4.325506 2.519588 2.497955 4.741569 9.350058 8.110960 0.000000 6.919702 8.885903 7.830757 8.503517 3.349378 6.170627 5.827586 7.415993 5.354198 4.424927 2.800260 5.520899 2.177352 6.639497 4.461773 6.853779 7.326187 1.095470 6.299993 7.878315 4.771253 6.018854 7.979561 4.311554 5.139402 2.590984 3.795140 3.082635 2.532206 3.694596 7.848961 7.714515 1.769321 0.000000 7.354515 8.636901 7.447417 7.833330 2.692926 5.040418 4.994795 6.130802 4.485120 3.950530 2.840724 5.020974 2.179411 6.337952 4.106057 6.825645 6.037300 1.093091 5.161886 7.471197 4.818200 6.163035 6.604865 4.195349 4.765816 3.172793 3.852507 2.521419 3.080731 3.087529 7.891893 6.449131 1.766636 1.769629 0.000000 9.270422 7.623934 5.602934 6.521139 2.585203 2.159339 4.061847 2.127410 2.818293 2.645025 3.357393 5.108030 4.114285 6.189702 5.500356 7.361496 3.253418 5.084778 1.077182 6.374662 6.790167 7.607182 3.201585 3.720888 2.316276 4.245846 3.078573 3.675885 4.870589 5.015163 8.227196 4.229997 5.841036 5.736168 4.781639 0.000000 2.875502 6.023965 6.028063 6.030594 4.971837 6.396406 4.581804 8.447583 5.121799 4.961816 5.386753 3.409305 5.857532 3.872980 2.148090 3.402227 7.155410 4.986987 7.345000 5.376890 1.082821 2.153621 8.343213 4.261401 5.957923 4.772434 6.341682 6.632251 6.496426 2.475163 4.292972 6.929885 5.760777 4.326240 4.566421 7.304947 0.000000 10.911862 8.078236 6.425104 6.184775 5.974256 3.249222 5.009070 2.159475 4.585741 5.698502 7.208359 6.396825 7.791757 7.220314 7.192723 8.582428 2.194932 8.262397 3.173304 6.880080 8.554450 9.159438 1.079086 6.622635 5.684815 7.979105 7.192682 7.224858 8.730834 6.879460 9.297306 2.754372 8.899004 8.964882 7.520072 4.186058 9.249379 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8489,2.0659,-.3362;3.1972,-2.6562,1.0346;1.0962,-2.4023,1.5176;1.6844,-3.1155,-.4502;-2.2805,1.5685,.4265;-2.5226,-1.3329,-.2728;-.2873,-.9302,-.5628;-4.6545,-1.967,-.2999;-1.3649,-.5873,.0184;-1.5306,.5268,1.0298;-2.5097,2.6708,1.3188;.8994,-.1998,-.4479;-3.2663,3.7544,.5714;2.0702,-.8164,.0343;.9814,1.1216,-.9077;3.2768,-.1208,.0749;-2.5981,-2.4412,-1.1139;-2.4831,4.3424,-.6042;-3.8061,-1.0986,.1837;2.0151,-2.2356,.5289;2.1832,1.8178,-.8784;3.3205,1.1893,-.3836;-3.9067,-2.8127,-1.1111;-.5424,.8796,1.3399;-2.0385,.1366,1.9226;-1.5426,3.0496,1.6796;-3.0835,2.3189,2.1869;-4.2203,3.3428,.2237;-3.5062,4.5424,1.294;.0894,1.5968,-1.2971;4.169,-.5953,.4594;-1.7266,-2.839,-1.6031;-3.0464,5.1471,-1.0857;-1.5258,4.7567,-.2695;-2.2742,3.5823,-1.3614;-4.0433,-.277,.8386;2.2296,2.8388,-1.2363;-4.3628,-3.6366,-1.638; 0.2711594 0.1627029 0.1109570 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= 604 RedAO= T EigKep= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-07 NBFU= 602 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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21570620697 -1580.21570621 1 1.574849139581e+03 -7.930390000289e+03 2.668021821673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.23D+02 9.90D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.92D+01 1.28D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.50D-01 9.54D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.46D-03 5.71D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.13D-06 2.80D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.10D-08 1.07D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.18D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.77D-14 2.47D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.95D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.895 44.835 292.990 -0.195 0.577 209.130 413.651 38.749 320.054 1.404 0.279 240.622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86065.600S 2021-12-12T21:52:53.000 -101.56420 -24.72486 -24.72063 -24.71960 -19.14260 -14.39358 -14.33546 -14.31319 -10.44214 -10.28971 -10.25001 -10.24368 -10.24021 -10.23979 -10.21935 -10.21703 -10.20806 -10.20654 -10.20253 -10.19662 -10.19604 -10.16568 -10.15324 -9.47874 -7.24330 -7.23360 -7.23328 -1.32736 -1.24065 -1.23651 -1.05706 -1.04054 -0.97617 -0.91368 -0.89452 -0.85361 -0.80221 -0.79542 -0.77044 -0.75917 -0.73067 -0.71976 -0.67750 -0.66260 -0.65235 -0.63284 -0.61051 -0.60621 -0.60121 -0.58879 -0.58323 -0.56961 -0.54641 -0.51752 -0.51461 -0.50335 -0.49204 -0.48618 -0.48529 -0.48138 -0.46446 -0.46305 -0.45785 -0.44839 -0.44513 -0.44202 -0.43983 -0.42782 -0.42605 -0.42461 -0.41953 -0.41407 -0.40273 -0.40014 -0.39239 -0.37491 -0.36837 -0.35312 -0.34861 -0.34103 -0.33138 -0.32806 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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 Cl F F F O N N N 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 0.375172 -0.162088 -0.071025 -0.073199 -0.053562 0.212784 0.135750 -0.248026 -0.372110 -0.536894 -0.101409 -0.142409 -0.390227 -0.760879 -0.051101 -0.163603 0.181191 -0.468010 0.042381 0.631990 -0.791919 0.531502 -0.374954 0.209814 0.221499 0.162019 0.167663 0.166646 0.161203 0.190396 0.184596 0.190503 0.151168 0.143937 0.146979 0.195289 0.189693 0.169240 -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 Cl F F F O N N N C C C C C C C C C C C C C C C 0.375172 -0.162088 -0.071025 -0.073199 -0.053562 0.212784 0.135750 -0.248026 -0.372110 -0.105580 0.228273 -0.142409 -0.062378 -0.760879 0.139295 0.020993 0.371693 -0.025926 0.237670 0.631990 -0.602226 0.531502 -0.205714 -0.00000 2.45455916e-01 2.20969415e+00 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Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF19 #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 triflumizole_E CONF194 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 627 A 604 A 604 965 627 89 89 2107.3448303272 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392353840 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.187040 0.000000 6.122432 2.170690 0.000000 6.072351 2.168897 2.174095 0.000000 7.187319 6.944336 5.325473 6.199143 0.000000 8.117551 6.014703 4.176702 4.572548 2.994295 0.000000 5.950466 4.203878 2.899879 2.945476 3.345939 2.289754 0.000000 10.323724 7.994061 6.046754 6.443863 4.320080 2.224340 4.496272 0.000000 6.765881 5.111387 3.405748 3.988714 2.377508 1.407405 1.271509 3.581300 0.000000 6.703236 5.699527 3.964654 5.078762 1.418253 2.477766 2.491076 4.212550 1.513885 0.000000 7.566601 7.811948 6.227271 7.362134 1.436565 4.308456 4.631050 5.359973 3.690105 2.374567 0.000000 4.554552 3.675854 2.958600 3.019547 3.742128 3.609007 1.398206 5.830160 2.344158 2.935485 4.794106 0.000000 8.338525 9.115227 7.604747 8.529286 2.402250 5.210218 5.666254 5.951513 4.771963 3.693199 1.518272 5.833329 0.000000 4.020733 2.378208 2.379907 2.381019 4.976949 4.631880 2.434517 6.830518 3.442759 3.970043 5.897916 1.408311 7.046867 0.000000 4.021878 4.791073 4.279432 4.319341 3.552469 4.325051 2.436910 6.455408 3.046917 3.227750 4.420964 1.401499 5.211752 2.414246 0.000000 2.724386 2.712108 3.470090 3.432086 5.819040 5.934880 3.710018 8.151907 4.665459 4.943980 6.543986 2.435447 7.620752 1.393358 2.788882 0.000000 8.739409 6.184516 4.535874 4.385825 4.307173 1.393398 2.815496 2.261839 2.497942 3.813711 5.662022 4.207213 6.455433 5.074559 5.054691 6.427450 0.000000 7.681998 9.161495 7.925000 8.544747 2.966120 5.685123 5.711736 6.679503 5.093179 4.258637 2.548112 5.665475 1.530108 6.910391 4.740123 7.318373 6.803749 0.000000 9.230070 7.224770 5.245206 5.883536 3.082242 1.382288 3.601124 1.306728 2.499641 2.921644 4.144625 4.832116 4.898339 5.884966 5.389021 7.150937 2.223837 5.654741 0.000000 5.223183 1.352827 1.360031 1.357226 5.738823 4.695531 2.862986 6.726216 3.794992 4.522648 6.720887 2.518620 7.985917 1.503921 3.795150 2.504042 4.901283 8.049113 5.941264 0.000000 2.731548 4.970415 4.973162 4.976934 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6.773646 7.445707 6.059187 7.277253 2.075680 4.896796 4.737421 6.226438 4.002328 2.605152 1.099514 4.587855 2.166968 5.541233 4.096567 5.987775 6.250369 2.787754 4.956761 6.474184 4.684269 5.600655 6.909739 2.413478 2.964943 0.000000 8.327798 8.094812 6.340938 7.695403 2.075286 4.438456 5.092734 5.198154 4.012691 2.638438 1.098518 5.399004 2.168862 6.404951 5.247209 7.132005 5.812840 3.499361 4.026721 7.034729 6.114337 6.992425 6.155322 3.040669 2.433951 1.779229 0.000000 9.175764 9.574194 7.933850 8.776640 2.636643 4.999066 5.860524 5.353142 4.862209 3.976628 2.139375 6.261994 1.095682 7.543517 5.768173 8.259868 6.154302 2.168553 4.460848 8.372076 6.674243 7.865761 6.306389 4.565090 4.233902 3.061953 2.488949 0.000000 8.865539 9.839866 8.334372 9.414249 3.331493 6.159667 6.615019 6.799368 5.703190 4.483005 2.120507 6.703128 1.095722 7.835766 6.057040 8.321101 7.442698 2.165590 5.757103 8.775608 6.671720 7.788533 7.748767 4.711929 4.686207 2.496532 2.433146 1.759150 0.000000 4.878141 5.760517 4.992924 5.046480 2.930546 4.056461 2.658329 6.016570 2.935320 3.030527 3.840783 2.145899 4.405382 3.394035 1.083122 3.871966 4.854083 3.825771 4.963192 4.661514 2.146690 3.382374 5.953801 2.804943 4.126337 3.692545 4.767267 4.892356 5.321532 0.000000 2.859586 2.350000 3.718456 3.653990 6.802877 6.771793 4.584233 8.961651 5.551467 5.836978 7.484004 3.416083 8.614842 2.152835 3.870047 1.081188 7.188630 8.352420 7.995742 2.708254 3.399451 2.148319 8.520599 5.014777 6.419457 6.884505 8.004640 9.270609 9.273644 4.953142 0.000000 8.300675 5.588871 4.230583 3.611256 4.883891 2.161404 2.607234 3.321255 2.798239 4.277815 6.285585 3.898262 7.111416 4.603009 4.848113 5.936217 1.075658 7.289933 3.247414 4.348558 6.123624 6.571737 2.235053 4.887907 4.624033 6.744334 6.542835 6.911600 8.126833 4.802932 6.636770 0.000000 8.508274 10.216146 8.996225 9.542259 3.959712 6.551762 6.694736 7.335774 6.077001 5.302788 3.493046 6.675705 2.175759 7.937027 5.697301 8.311461 7.601627 1.093863 6.418539 9.095568 6.202865 7.529554 8.006261 5.510446 5.930476 3.782481 4.325506 2.519588 2.497955 4.741569 9.350058 8.110960 0.000000 6.919702 8.885903 7.830757 8.503517 3.349378 6.170627 5.827586 7.415993 5.354198 4.424927 2.800260 5.520899 2.177352 6.639497 4.461773 6.853779 7.326187 1.095470 6.299993 7.878315 4.771253 6.018854 7.979561 4.311554 5.139402 2.590984 3.795140 3.082635 2.532206 3.694596 7.848961 7.714515 1.769321 0.000000 7.354515 8.636901 7.447417 7.833330 2.692926 5.040418 4.994795 6.130802 4.485120 3.950530 2.840724 5.020974 2.179411 6.337952 4.106057 6.825645 6.037300 1.093091 5.161886 7.471197 4.818200 6.163035 6.604865 4.195349 4.765816 3.172793 3.852507 2.521419 3.080731 3.087529 7.891893 6.449131 1.766636 1.769629 0.000000 9.270422 7.623934 5.602934 6.521139 2.585203 2.159339 4.061847 2.127410 2.818293 2.645025 3.357393 5.108030 4.114285 6.189702 5.500356 7.361496 3.253418 5.084778 1.077182 6.374662 6.790167 7.607182 3.201585 3.720888 2.316276 4.245846 3.078573 3.675885 4.870589 5.015163 8.227196 4.229997 5.841036 5.736168 4.781639 0.000000 2.875502 6.023965 6.028063 6.030594 4.971837 6.396406 4.581804 8.447583 5.121799 4.961816 5.386753 3.409305 5.857532 3.872980 2.148090 3.402227 7.155410 4.986987 7.345000 5.376890 1.082821 2.153621 8.343213 4.261401 5.957923 4.772434 6.341682 6.632251 6.496426 2.475163 4.292972 6.929885 5.760777 4.326240 4.566421 7.304947 0.000000 10.911862 8.078236 6.425104 6.184775 5.974256 3.249222 5.009070 2.159475 4.585741 5.698502 7.208359 6.396825 7.791757 7.220314 7.192723 8.582428 2.194932 8.262397 3.173304 6.880080 8.554450 9.159438 1.079086 6.622635 5.684815 7.979105 7.192682 7.224858 8.730834 6.879460 9.297306 2.754372 8.899004 8.964882 7.520072 4.186058 9.249379 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8489,2.0659,-.3362;3.1972,-2.6562,1.0346;1.0962,-2.4023,1.5176;1.6844,-3.1155,-.4502;-2.2805,1.5685,.4265;-2.5226,-1.3329,-.2728;-.2873,-.9302,-.5628;-4.6545,-1.967,-.2999;-1.3649,-.5873,.0184;-1.5306,.5268,1.0298;-2.5097,2.6708,1.3188;.8994,-.1998,-.4479;-3.2663,3.7544,.5714;2.0702,-.8164,.0343;.9814,1.1216,-.9077;3.2768,-.1208,.0749;-2.5981,-2.4412,-1.1139;-2.4831,4.3424,-.6042;-3.8061,-1.0986,.1837;2.0151,-2.2356,.5289;2.1832,1.8178,-.8784;3.3205,1.1893,-.3836;-3.9067,-2.8127,-1.1111;-.5424,.8796,1.3399;-2.0385,.1366,1.9226;-1.5426,3.0496,1.6796;-3.0835,2.3189,2.1869;-4.2203,3.3428,.2237;-3.5062,4.5424,1.294;.0894,1.5968,-1.2971;4.169,-.5953,.4594;-1.7266,-2.839,-1.6031;-3.0464,5.1471,-1.0857;-1.5258,4.7567,-.2695;-2.2742,3.5823,-1.3614;-4.0433,-.277,.8386;2.2296,2.8388,-1.2363;-4.3628,-3.6366,-1.638; 0.2711594 0.1627029 0.1109570 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= 604 RedAO= T EigKep= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-07 NBFU= 602 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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21570620707 -1580.21570620673 0.000000000337 -1580.21570621 2 1.574849139830e+03 -7.930390001432e+03 2.668021822568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT1247.900S 2021-12-12T21:54:15.000 -101.56420 -24.72486 -24.72063 -24.71960 -19.14260 -14.39358 -14.33546 -14.31319 -10.44214 -10.28971 -10.25001 -10.24368 -10.24021 -10.23979 -10.21935 -10.21703 -10.20806 -10.20654 -10.20253 -10.19662 -10.19604 -10.16568 -10.15324 -9.47874 -7.24330 -7.23360 -7.23328 -1.32736 -1.24065 -1.23651 -1.05706 -1.04054 -0.97617 -0.91368 -0.89452 -0.85361 -0.80221 -0.79542 -0.77044 -0.75917 -0.73067 -0.71976 -0.67750 -0.66260 -0.65235 -0.63284 -0.61051 -0.60621 -0.60121 -0.58879 -0.58323 -0.56961 -0.54641 -0.51752 -0.51461 -0.50335 -0.49204 -0.48618 -0.48529 -0.48138 -0.46446 -0.46305 -0.45785 -0.44839 -0.44513 -0.44202 -0.43983 -0.42782 -0.42605 -0.42461 -0.41953 -0.41407 -0.40273 -0.40014 -0.39239 -0.37491 -0.36837 -0.35312 -0.34861 -0.34103 -0.33138 -0.32806 -0.31444 -0.29595 -0.28837 -0.28711 -0.27831 -0.25017 -0.24435 -0.06952 -0.04507 -0.02857 0.00138 0.00360 0.01017 0.01323 0.02029 0.02478 0.03026 0.03136 0.03602 0.03874 0.04222 0.04562 0.05026 0.05431 0.05501 0.05753 0.05904 0.06767 0.06904 0.07274 0.07677 0.08213 0.08274 0.08674 0.08957 0.09613 0.10063 0.10212 0.10276 0.10786 0.11119 0.11525 0.11941 0.12017 0.12345 0.12501 0.13066 0.13105 0.13609 0.14037 0.14334 0.14385 0.14794 0.15402 0.15523 0.15897 0.16365 0.16625 0.16870 0.17254 0.17624 0.18007 0.18294 0.18540 0.18616 0.18881 0.19329 0.19627 0.19880 0.20214 0.20473 0.20508 0.20849 0.21473 0.21622 0.21955 0.22186 0.22427 0.22608 0.22686 0.22877 0.23431 0.23759 0.23899 0.24299 0.24357 0.24736 0.24820 0.25200 0.25710 0.25932 0.26292 0.26619 0.26876 0.27175 0.27420 0.27705 0.27820 0.28381 0.28652 0.29338 0.29612 0.29972 0.30037 0.30916 0.31204 0.31613 0.31927 0.32095 0.32329 0.32835 0.33274 0.33899 0.34277 0.34604 0.35403 0.35580 0.36110 0.36576 0.36722 0.37358 0.38105 0.38496 0.39007 0.39630 0.40312 0.40689 0.41111 0.41905 0.42457 0.42922 0.43185 0.43897 0.44592 0.45046 0.45541 0.45781 0.46053 0.46658 0.47050 0.47727 0.48439 0.49656 0.49893 0.50460 0.52137 0.53102 0.53421 0.53757 0.54535 0.55065 0.55861 0.56159 0.57076 0.57589 0.58234 0.58748 0.59641 0.59942 0.60437 0.61095 0.62088 0.62392 0.63591 0.63902 0.64870 0.65495 0.65999 0.66638 0.67215 0.67384 0.67682 0.68059 0.68325 0.68574 0.68753 0.69126 0.69909 0.70435 0.70856 0.71803 0.72196 0.72239 0.72938 0.73704 0.74457 0.75226 0.75732 0.76106 0.77182 0.77554 0.78502 0.78847 0.80135 0.80529 0.81689 0.82636 0.82833 0.84318 0.85230 0.86020 0.86464 0.86796 0.86993 0.87996 0.88855 0.90039 0.90858 0.91585 0.92118 0.92415 0.93631 0.94287 0.95094 0.95821 0.96374 0.96892 0.97902 0.98445 0.99085 1.00827 1.01161 1.02198 1.03396 1.03947 1.04276 1.04914 1.05659 1.06125 1.07817 1.08268 1.08761 1.09957 1.10711 1.12355 1.13878 1.14455 1.14902 1.16400 1.17516 1.18686 1.19397 1.20486 1.21304 1.21968 1.23593 1.24823 1.27113 1.28427 1.28614 1.29568 1.31725 1.33143 1.35877 1.36246 1.37816 1.39304 1.40795 1.42195 1.43549 1.44494 1.45152 1.46290 1.46862 1.47840 1.47888 1.48759 1.49574 1.49981 1.51720 1.52639 1.53063 1.54059 1.54620 1.55218 1.55802 1.55964 1.56409 1.57332 1.57616 1.58461 1.59183 1.59694 1.60640 1.60988 1.62493 1.62827 1.63239 1.63820 1.64501 1.65461 1.65930 1.67630 1.68593 1.68970 1.70394 1.70736 1.71551 1.72124 1.72833 1.73749 1.74115 1.74537 1.76179 1.77046 1.78137 1.78736 1.80387 1.81010 1.81286 1.82411 1.83799 1.85014 1.86191 1.87935 1.88224 1.88800 1.89351 1.90622 1.91135 1.93596 1.94278 1.95570 1.96078 1.96803 1.97608 1.99835 2.00982 2.04700 2.04977 2.05453 2.07154 2.07492 2.08106 2.08682 2.09669 2.10678 2.11477 2.12737 2.14475 2.15456 2.17229 2.19448 2.19968 2.21376 2.23678 2.24722 2.26197 2.26977 2.27055 2.28978 2.29292 2.32050 2.32713 2.34731 2.35393 2.35757 2.37530 2.40442 2.42137 2.43607 2.43886 2.45876 2.47877 2.51204 2.51706 2.52934 2.53727 2.54672 2.55367 2.55786 2.56009 2.56797 2.58574 2.59478 2.60357 2.61841 2.62657 2.63240 2.64734 2.65100 2.65927 2.67064 2.67648 2.69312 2.72053 2.73179 2.74023 2.75291 2.75532 2.76294 2.77143 2.78133 2.78248 2.78940 2.81225 2.81505 2.82177 2.83537 2.84006 2.85201 2.86459 2.87583 2.88725 2.89810 2.91832 2.92692 2.93367 2.94437 2.95473 2.96814 2.98046 2.98546 3.01444 3.04483 3.06122 3.07844 3.10033 3.11499 3.13141 3.15832 3.16783 3.20125 3.20922 3.23996 3.27216 3.29056 3.32527 3.35503 3.38323 3.41037 3.44108 3.49125 3.53313 3.56412 3.59045 3.63968 3.70489 3.71033 3.73678 3.74214 3.74754 3.75241 3.76642 3.77419 3.79191 3.79704 3.80956 3.81687 3.82256 3.82786 3.84094 3.85617 3.89233 3.89909 3.92412 3.94066 3.95614 3.96283 3.98912 4.06264 4.09454 4.10099 4.11243 4.12457 4.13383 4.15759 4.17535 4.19150 4.21362 4.33446 4.45260 4.49284 4.69452 4.76479 4.83496 4.91070 4.93646 4.95639 5.13975 5.23746 5.30712 5.40616 5.70093 6.31364 6.36081 6.38157 6.38624 6.41244 6.46664 6.50221 6.72355 6.75537 9.77525 23.47571 23.60769 23.78208 23.85194 23.85918 23.89044 23.91197 23.91522 23.94026 23.94584 23.98836 24.01730 24.07152 24.15356 24.18911 25.82882 26.13563 26.60846 35.51288 35.66737 35.72091 49.96262 66.75696 66.77184 66.83421 215.76687 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 Cl F F F O N N N 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 0.375172 -0.162088 -0.071025 -0.073199 -0.053562 0.212784 0.135750 -0.248026 -0.372110 -0.536894 -0.101409 -0.142409 -0.390227 -0.760879 -0.051101 -0.163603 0.181191 -0.468010 0.042381 0.631990 -0.791919 0.531502 -0.374954 0.209814 0.221499 0.162019 0.167663 0.166646 0.161203 0.190396 0.184596 0.190503 0.151168 0.143937 0.146979 0.195289 0.189693 0.169240 -0.00000 0.6239 5.6165 1.9688 5.9842 -169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550 -20.3526 8.5100 11.8427 -11.5415 -6.0570 6.2550 154.9776 9.1663 23.5517 -17.2194 40.6498 27.6164 -5.4340 -6.2995 -8.8365 -20.8257 -8307.1528 -4118.8835 -667.7280 -535.2435 -11.6213 -95.4475 57.9505 -0.6088 -8.2513 -1972.2488 -1303.3750 -780.3503 69.5168 21.1324 -22.8962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 PAULAPLA 2021-12-12T00:00:00.000 0 Wavefunction triflumizole_E CONF194 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2157062 RMSD=5.332e-09 Dipole=-0.3962459,2.2150425,-0.6925127 Quadrupole=-16.2752414,7.6050701,8.6701713,7.2306148,-3.337836,-5.1408293 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8596451562 1.8452847239 0.5228756769 0 -2.9660082953 -2.7212830622 -1.0474685087 0 -0.8969467364 -2.3255723053 -1.5711976928 0 -1.3908765106 -3.1368761583 0.3844374975 0 2.2647245909 1.8037862288 -0.4253832045 0 2.6967772094 -1.0990939338 0.1682670861 0 0.4496761695 -0.8415630125 0.5248991166 0 4.8625678445 -1.6040669192 0.1231041912 0 1.4897421124 -0.4155394944 -0.0696605989 0 1.5628314745 0.7390949988 -1.0460441916 0 2.4049070267 2.9464807455 -1.2846364259 0 -0.7809127243 -0.1806297666 0.46327342 0 3.1147437604 4.0486780413 -0.5188405736 0 -1.9249261732 -0.850606416 -0.0118100154 0 -0.9294596015 1.1176716617 0.9697774082 0 -3.1714285338 -0.2280808248 0.0000400352 0 2.8597015815 -2.227796816 0.9689184066 0 2.3285497147 4.5496334614 0.694491123 0 3.9519571943 -0.7730720978 -0.3102237634 0 -1.7983428495 -2.2469614889 -0.5558213339 0 -2.1708659679 1.7407562089 0.9928699902 0 -3.2811027068 1.0612836484 0.5039973315 0 4.1875674361 -2.5194623971 0.9223862228 0 0.5477454421 1.0415724398 -1.3203529927 0 2.0698489335 0.4095803387 -1.9634083885 0 1.4080506953 3.2779343513 -1.6092089862 0 2.9760516301 2.6583582057 -2.1776762089 0 4.1001988724 3.6841437948 -0.2081772487 0 3.2886773475 4.8729431777 -1.2195118498 0 -0.0575203062 1.6327329054 1.3539481372 0 -4.0434290543 -0.7426229219 -0.3792089999 0 2.0263028692 -2.6931830154 1.4648047246 0 2.8551529022 5.3706232744 1.1896681589 0 1.340031222 4.9161850855 0.3969583837 0 2.1847258213 3.7539084367 1.4300074977 0 4.1229201644 0.0823538002 -0.9421570241 0 -2.2685783275 2.7447548884 1.3864952371 0 4.7052067522 -3.3311639903 1.409846393 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8596,1.8453,.5229;-2.966,-2.7213,-1.0475;-.8969,-2.3256,-1.5712;-1.3909,-3.1369,.3844;2.2647,1.8038,-.4254;2.6968,-1.0991,.1683;.4497,-.8416,.5249;4.8626,-1.6041,.1231;1.4897,-.4155,-.0697;1.5628,.7391,-1.046;2.4049,2.9465,-1.2846;-.7809,-.1806,.4633;3.1147,4.0487,-.5188;-1.9249,-.8506,-.0118;-.9295,1.1177,.9698;-3.1714,-.2281,0;2.8597,-2.2278,.9689;2.3285,4.5496,.6945;3.952,-.7731,-.3102;-1.7983,-2.247,-.5558;-2.1709,1.7408,.9929;-3.2811,1.0613,.504;4.1876,-2.5195,.9224;.5477,1.0416,-1.3204;2.0698,.4096,-1.9634;1.4081,3.2779,-1.6092;2.9761,2.6584,-2.1777;4.1002,3.6841,-.2082;3.2887,4.8729,-1.2195;-.0575,1.6327,1.3539;-4.0434,-.7426,-.3792;2.0263,-2.6932,1.4648;2.8552,5.3706,1.1897;1.34,4.9162,.397;2.1847,3.7539,1.43;4.1229,.0824,-.9422;-2.2686,2.7448,1.3865;4.7052,-3.3312,1.4098; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF19 #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 triflumizole_E CONF194 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 627 A 604 A 604 965 627 89 89 2107.3448303272 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392353840 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.187040 0.000000 6.122432 2.170690 0.000000 6.072351 2.168897 2.174095 0.000000 7.187319 6.944336 5.325473 6.199143 0.000000 8.117551 6.014703 4.176702 4.572548 2.994295 0.000000 5.950466 4.203878 2.899879 2.945476 3.345939 2.289754 0.000000 10.323724 7.994061 6.046754 6.443863 4.320080 2.224340 4.496272 0.000000 6.765881 5.111387 3.405748 3.988714 2.377508 1.407405 1.271509 3.581300 0.000000 6.703236 5.699527 3.964654 5.078762 1.418253 2.477766 2.491076 4.212550 1.513885 0.000000 7.566601 7.811948 6.227271 7.362134 1.436565 4.308456 4.631050 5.359973 3.690105 2.374567 0.000000 4.554552 3.675854 2.958600 3.019547 3.742128 3.609007 1.398206 5.830160 2.344158 2.935485 4.794106 0.000000 8.338525 9.115227 7.604747 8.529286 2.402250 5.210218 5.666254 5.951513 4.771963 3.693199 1.518272 5.833329 0.000000 4.020733 2.378208 2.379907 2.381019 4.976949 4.631880 2.434517 6.830518 3.442759 3.970043 5.897916 1.408311 7.046867 0.000000 4.021878 4.791073 4.279432 4.319341 3.552469 4.325051 2.436910 6.455408 3.046917 3.227750 4.420964 1.401499 5.211752 2.414246 0.000000 2.724386 2.712108 3.470090 3.432086 5.819040 5.934880 3.710018 8.151907 4.665459 4.943980 6.543986 2.435447 7.620752 1.393358 2.788882 0.000000 8.739409 6.184516 4.535874 4.385825 4.307173 1.393398 2.815496 2.261839 2.497942 3.813711 5.662022 4.207213 6.455433 5.074559 5.054691 6.427450 0.000000 7.681998 9.161495 7.925000 8.544747 2.966120 5.685123 5.711736 6.679503 5.093179 4.258637 2.548112 5.665475 1.530108 6.910391 4.740123 7.318373 6.803749 0.000000 9.230070 7.224770 5.245206 5.883536 3.082242 1.382288 3.601124 1.306728 2.499641 2.921644 4.144625 4.832116 4.898339 5.884966 5.389021 7.150937 2.223837 5.654741 0.000000 5.223183 1.352827 1.360031 1.357226 5.738823 4.695531 2.862986 6.726216 3.794992 4.522648 6.720887 2.518620 7.985917 1.503921 3.795150 2.504042 4.901283 8.049113 5.941264 0.000000 2.731548 4.970415 4.973162 4.976934 4.657239 5.695495 3.708721 7.836678 4.379342 4.370468 5.251524 2.429849 5.962335 2.790166 1.389193 2.421395 6.407542 5.312585 6.745839 4.294079 0.000000 1.762615 4.100505 4.632648 4.605626 5.671971 6.365139 4.188075 8.577211 5.027032 5.096090 6.251711 2.791945 7.132852 2.400124 2.397990 1.388691 6.981667 6.608561 7.506329 3.777073 1.390433 0.000000 10.052994 7.422581 5.666378 5.638229 4.919785 2.192852 4.116452 1.390117 3.562150 4.624084 6.158357 5.510600 6.809446 6.404716 6.278133 7.762472 1.360317 7.313002 2.150516 6.171748 7.654025 8.293240 0.000000 5.769170 5.155581 3.672563 4.911619 2.080855 3.378873 2.638328 5.263142 2.138870 1.094138 2.660639 2.537801 4.034177 3.377385 2.726284 4.145807 4.612448 4.420108 3.987725 4.111337 3.637404 4.241311 5.564095 0.000000 7.500716 6.000092 4.054228 5.483280 2.085020 2.685736 3.222110 4.025865 2.145607 1.098728 2.647425 3.789983 4.052359 4.621151 4.254506 5.633181 4.022209 4.926601 2.770202 4.899125 5.338096 5.928363 4.625131 1.769105 0.000000 6.773646 7.445707 6.059187 7.277253 2.075680 4.896796 4.737421 6.226438 4.002328 2.605152 1.099514 4.587855 2.166968 5.541233 4.096567 5.987775 6.250369 2.787754 4.956761 6.474184 4.684269 5.600655 6.909739 2.413478 2.964943 0.000000 8.327798 8.094812 6.340938 7.695403 2.075286 4.438456 5.092734 5.198154 4.012691 2.638438 1.098518 5.399004 2.168862 6.404951 5.247209 7.132005 5.812840 3.499361 4.026721 7.034729 6.114337 6.992425 6.155322 3.040669 2.433951 1.779229 0.000000 9.175764 9.574194 7.933850 8.776640 2.636643 4.999066 5.860524 5.353142 4.862209 3.976628 2.139375 6.261994 1.095682 7.543517 5.768173 8.259868 6.154302 2.168553 4.460848 8.372076 6.674243 7.865761 6.306389 4.565090 4.233902 3.061953 2.488949 0.000000 8.865539 9.839866 8.334372 9.414249 3.331493 6.159667 6.615019 6.799368 5.703190 4.483005 2.120507 6.703128 1.095722 7.835766 6.057040 8.321101 7.442698 2.165590 5.757103 8.775608 6.671720 7.788533 7.748767 4.711929 4.686207 2.496532 2.433146 1.759150 0.000000 4.878141 5.760517 4.992924 5.046480 2.930546 4.056461 2.658329 6.016570 2.935320 3.030527 3.840783 2.145899 4.405382 3.394035 1.083122 3.871966 4.854083 3.825771 4.963192 4.661514 2.146690 3.382374 5.953801 2.804943 4.126337 3.692545 4.767267 4.892356 5.321532 0.000000 2.859586 2.350000 3.718456 3.653990 6.802877 6.771793 4.584233 8.961651 5.551467 5.836978 7.484004 3.416083 8.614842 2.152835 3.870047 1.081188 7.188630 8.352420 7.995742 2.708254 3.399451 2.148319 8.520599 5.014777 6.419457 6.884505 8.004640 9.270609 9.273644 4.953142 0.000000 8.300675 5.588871 4.230583 3.611256 4.883891 2.161404 2.607234 3.321255 2.798239 4.277815 6.285585 3.898262 7.111416 4.603009 4.848113 5.936217 1.075658 7.289933 3.247414 4.348558 6.123624 6.571737 2.235053 4.887907 4.624033 6.744334 6.542835 6.911600 8.126833 4.802932 6.636770 0.000000 8.508274 10.216146 8.996225 9.542259 3.959712 6.551762 6.694736 7.335774 6.077001 5.302788 3.493046 6.675705 2.175759 7.937027 5.697301 8.311461 7.601627 1.093863 6.418539 9.095568 6.202865 7.529554 8.006261 5.510446 5.930476 3.782481 4.325506 2.519588 2.497955 4.741569 9.350058 8.110960 0.000000 6.919702 8.885903 7.830757 8.503517 3.349378 6.170627 5.827586 7.415993 5.354198 4.424927 2.800260 5.520899 2.177352 6.639497 4.461773 6.853779 7.326187 1.095470 6.299993 7.878315 4.771253 6.018854 7.979561 4.311554 5.139402 2.590984 3.795140 3.082635 2.532206 3.694596 7.848961 7.714515 1.769321 0.000000 7.354515 8.636901 7.447417 7.833330 2.692926 5.040418 4.994795 6.130802 4.485120 3.950530 2.840724 5.020974 2.179411 6.337952 4.106057 6.825645 6.037300 1.093091 5.161886 7.471197 4.818200 6.163035 6.604865 4.195349 4.765816 3.172793 3.852507 2.521419 3.080731 3.087529 7.891893 6.449131 1.766636 1.769629 0.000000 9.270422 7.623934 5.602934 6.521139 2.585203 2.159339 4.061847 2.127410 2.818293 2.645025 3.357393 5.108030 4.114285 6.189702 5.500356 7.361496 3.253418 5.084778 1.077182 6.374662 6.790167 7.607182 3.201585 3.720888 2.316276 4.245846 3.078573 3.675885 4.870589 5.015163 8.227196 4.229997 5.841036 5.736168 4.781639 0.000000 2.875502 6.023965 6.028063 6.030594 4.971837 6.396406 4.581804 8.447583 5.121799 4.961816 5.386753 3.409305 5.857532 3.872980 2.148090 3.402227 7.155410 4.986987 7.345000 5.376890 1.082821 2.153621 8.343213 4.261401 5.957923 4.772434 6.341682 6.632251 6.496426 2.475163 4.292972 6.929885 5.760777 4.326240 4.566421 7.304947 0.000000 10.911862 8.078236 6.425104 6.184775 5.974256 3.249222 5.009070 2.159475 4.585741 5.698502 7.208359 6.396825 7.791757 7.220314 7.192723 8.582428 2.194932 8.262397 3.173304 6.880080 8.554450 9.159438 1.079086 6.622635 5.684815 7.979105 7.192682 7.224858 8.730834 6.879460 9.297306 2.754372 8.899004 8.964882 7.520072 4.186058 9.249379 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8489,2.0659,-.3362;3.1972,-2.6562,1.0346;1.0962,-2.4023,1.5176;1.6844,-3.1155,-.4502;-2.2805,1.5685,.4265;-2.5226,-1.3329,-.2728;-.2873,-.9302,-.5628;-4.6545,-1.967,-.2999;-1.3649,-.5873,.0184;-1.5306,.5268,1.0298;-2.5097,2.6708,1.3188;.8994,-.1998,-.4479;-3.2663,3.7544,.5714;2.0702,-.8164,.0343;.9814,1.1216,-.9077;3.2768,-.1208,.0749;-2.5981,-2.4412,-1.1139;-2.4831,4.3424,-.6042;-3.8061,-1.0986,.1837;2.0151,-2.2356,.5289;2.1832,1.8178,-.8784;3.3205,1.1893,-.3836;-3.9067,-2.8127,-1.1111;-.5424,.8796,1.3399;-2.0385,.1366,1.9226;-1.5426,3.0496,1.6796;-3.0835,2.3189,2.1869;-4.2203,3.3428,.2237;-3.5062,4.5424,1.294;.0894,1.5968,-1.2971;4.169,-.5953,.4594;-1.7266,-2.839,-1.6031;-3.0464,5.1471,-1.0857;-1.5258,4.7567,-.2695;-2.2742,3.5823,-1.3614;-4.0433,-.277,.8386;2.2296,2.8388,-1.2363;-4.3628,-3.6366,-1.638; 0.2711594 0.1627029 0.1109570 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= 604 RedAO= T EigKep= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-07 NBFU= 602 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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21570620707 -1580.21570620697 0.000000000107 -1580.21570621 2 1.574849139830e+03 -7.930390001432e+03 2.668021822568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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 3.9569 313.34 0.2451 0.000 89 90 0.67879 -1580.07029428 2 Singlet-A 4.2557 291.34 0.0372 0.000 88 90 0.69157 89 90 0.10084 3 Singlet-A 4.6410 267.15 0.0258 0.000 85 90 0.16161 85 92 -0.14107 86 90 -0.15521 88 91 -0.10961 89 91 0.62971 4 Singlet-A 4.8289 256.75 0.0042 0.000 87 90 0.68915 5 Singlet-A 5.0766 244.23 0.0037 0.000 85 90 -0.10502 86 90 -0.10200 88 91 0.67274 89 91 0.12576 6 Singlet-A 5.1304 241.67 0.4947 0.000 84 90 0.14446 85 90 0.36248 86 90 0.42529 88 91 0.13163 89 92 -0.33848 7 Singlet-A 5.2668 235.41 0.0589 0.000 84 90 0.58498 86 90 0.11597 89 92 0.32462 8 Singlet-A 5.3454 231.95 0.0929 0.000 84 90 -0.22764 85 90 -0.35037 86 90 0.48072 88 92 -0.13080 89 91 0.16981 89 92 0.13434 9 Singlet-A 5.4854 226.02 0.0807 0.000 85 90 -0.29266 85 91 -0.10443 88 92 0.56102 89 92 -0.19719 10 Singlet-A 5.5060 225.18 0.0275 0.000 83 90 0.13064 84 90 -0.17538 85 90 0.28118 86 90 0.10391 86 91 -0.11893 88 92 0.39337 89 92 0.40772 PT38914.600S 2021-12-12T22:37:19.000 -101.56420 -24.72486 -24.72063 -24.71960 -19.14260 -14.39358 -14.33546 -14.31319 -10.44214 -10.28971 -10.25001 -10.24368 -10.24021 -10.23979 -10.21935 -10.21703 -10.20806 -10.20654 -10.20253 -10.19662 -10.19604 -10.16568 -10.15324 -9.47874 -7.24330 -7.23360 -7.23328 -1.32736 -1.24065 -1.23651 -1.05706 -1.04054 -0.97617 -0.91368 -0.89452 -0.85361 -0.80221 -0.79542 -0.77044 -0.75917 -0.73067 -0.71976 -0.67750 -0.66260 -0.65235 -0.63284 -0.61051 -0.60621 -0.60121 -0.58879 -0.58323 -0.56961 -0.54641 -0.51752 -0.51461 -0.50335 -0.49204 -0.48618 -0.48529 -0.48138 -0.46446 -0.46305 -0.45785 -0.44839 -0.44513 -0.44202 -0.43983 -0.42782 -0.42605 -0.42461 -0.41953 -0.41407 -0.40273 -0.40014 -0.39239 -0.37491 -0.36837 -0.35312 -0.34861 -0.34103 -0.33138 -0.32806 -0.31444 -0.29595 -0.28837 -0.28711 -0.27831 -0.25017 -0.24435 -0.06952 -0.04507 -0.02857 0.00138 0.00360 0.01017 0.01323 0.02029 0.02478 0.03026 0.03136 0.03602 0.03874 0.04222 0.04562 0.05026 0.05431 0.05501 0.05753 0.05904 0.06767 0.06904 0.07274 0.07677 0.08213 0.08274 0.08674 0.08957 0.09613 0.10063 0.10212 0.10276 0.10786 0.11119 0.11525 0.11941 0.12017 0.12345 0.12501 0.13066 0.13105 0.13609 0.14037 0.14334 0.14385 0.14794 0.15402 0.15523 0.15897 0.16365 0.16625 0.16870 0.17254 0.17624 0.18007 0.18294 0.18540 0.18616 0.18881 0.19329 0.19627 0.19880 0.20214 0.20473 0.20508 0.20849 0.21473 0.21622 0.21955 0.22186 0.22427 0.22608 0.22686 0.22877 0.23431 0.23759 0.23899 0.24299 0.24357 0.24736 0.24820 0.25200 0.25710 0.25932 0.26292 0.26619 0.26876 0.27175 0.27420 0.27705 0.27820 0.28381 0.28652 0.29338 0.29612 0.29972 0.30037 0.30916 0.31204 0.31613 0.31927 0.32095 0.32329 0.32835 0.33274 0.33899 0.34277 0.34604 0.35403 0.35580 0.36110 0.36576 0.36722 0.37358 0.38105 0.38496 0.39007 0.39630 0.40312 0.40689 0.41111 0.41905 0.42457 0.42922 0.43185 0.43897 0.44592 0.45046 0.45541 0.45781 0.46053 0.46658 0.47050 0.47727 0.48439 0.49656 0.49893 0.50460 0.52137 0.53102 0.53421 0.53757 0.54535 0.55065 0.55861 0.56159 0.57076 0.57589 0.58234 0.58748 0.59641 0.59942 0.60437 0.61095 0.62088 0.62392 0.63591 0.63902 0.64870 0.65495 0.65999 0.66638 0.67215 0.67384 0.67682 0.68059 0.68325 0.68574 0.68753 0.69126 0.69909 0.70435 0.70856 0.71803 0.72196 0.72239 0.72938 0.73704 0.74457 0.75226 0.75732 0.76106 0.77182 0.77554 0.78502 0.78847 0.80135 0.80529 0.81689 0.82636 0.82833 0.84318 0.85230 0.86020 0.86464 0.86796 0.86993 0.87996 0.88855 0.90039 0.90858 0.91585 0.92118 0.92415 0.93631 0.94287 0.95094 0.95821 0.96374 0.96892 0.97902 0.98445 0.99085 1.00827 1.01161 1.02198 1.03396 1.03947 1.04276 1.04914 1.05659 1.06125 1.07817 1.08268 1.08761 1.09957 1.10711 1.12355 1.13878 1.14455 1.14902 1.16400 1.17516 1.18686 1.19397 1.20486 1.21304 1.21968 1.23593 1.24823 1.27113 1.28427 1.28614 1.29568 1.31725 1.33143 1.35877 1.36246 1.37816 1.39304 1.40795 1.42195 1.43549 1.44494 1.45152 1.46290 1.46862 1.47840 1.47888 1.48759 1.49574 1.49981 1.51720 1.52639 1.53063 1.54059 1.54620 1.55218 1.55802 1.55964 1.56409 1.57332 1.57616 1.58461 1.59183 1.59694 1.60640 1.60988 1.62493 1.62827 1.63239 1.63820 1.64501 1.65461 1.65930 1.67630 1.68593 1.68970 1.70394 1.70736 1.71551 1.72124 1.72833 1.73749 1.74115 1.74537 1.76179 1.77046 1.78137 1.78736 1.80387 1.81010 1.81286 1.82411 1.83799 1.85014 1.86191 1.87935 1.88224 1.88800 1.89351 1.90622 1.91135 1.93596 1.94278 1.95570 1.96078 1.96803 1.97608 1.99835 2.00982 2.04700 2.04977 2.05453 2.07154 2.07492 2.08106 2.08682 2.09669 2.10678 2.11477 2.12737 2.14475 2.15456 2.17229 2.19448 2.19968 2.21376 2.23678 2.24722 2.26197 2.26977 2.27055 2.28978 2.29292 2.32050 2.32713 2.34731 2.35393 2.35757 2.37530 2.40442 2.42137 2.43607 2.43886 2.45876 2.47877 2.51204 2.51706 2.52934 2.53727 2.54672 2.55367 2.55786 2.56009 2.56797 2.58574 2.59478 2.60357 2.61841 2.62657 2.63240 2.64734 2.65100 2.65927 2.67064 2.67648 2.69312 2.72053 2.73179 2.74023 2.75291 2.75532 2.76294 2.77143 2.78133 2.78248 2.78940 2.81225 2.81505 2.82177 2.83537 2.84006 2.85201 2.86459 2.87583 2.88725 2.89810 2.91832 2.92692 2.93367 2.94437 2.95473 2.96814 2.98046 2.98546 3.01444 3.04483 3.06122 3.07844 3.10033 3.11499 3.13141 3.15832 3.16783 3.20125 3.20922 3.23996 3.27216 3.29056 3.32527 3.35503 3.38323 3.41037 3.44108 3.49125 3.53313 3.56412 3.59045 3.63968 3.70489 3.71033 3.73678 3.74214 3.74754 3.75241 3.76642 3.77419 3.79191 3.79704 3.80956 3.81687 3.82256 3.82786 3.84094 3.85617 3.89233 3.89909 3.92412 3.94066 3.95614 3.96283 3.98912 4.06264 4.09454 4.10099 4.11243 4.12457 4.13383 4.15759 4.17535 4.19150 4.21362 4.33446 4.45260 4.49284 4.69452 4.76479 4.83496 4.91070 4.93646 4.95639 5.13975 5.23746 5.30712 5.40616 5.70093 6.31364 6.36081 6.38157 6.38624 6.41244 6.46664 6.50221 6.72355 6.75537 9.77525 23.47571 23.60769 23.78208 23.85194 23.85918 23.89044 23.91197 23.91522 23.94026 23.94584 23.98836 24.01730 24.07152 24.15356 24.18911 25.82882 26.13563 26.60846 35.51288 35.66737 35.72091 49.96262 66.75696 66.77184 66.83421 215.76687 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 Cl F F F O N N N 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 0.375172 -0.162088 -0.071025 -0.073199 -0.053562 0.212784 0.135750 -0.248026 -0.372110 -0.536894 -0.101409 -0.142409 -0.390227 -0.760879 -0.051101 -0.163603 0.181191 -0.468010 0.042381 0.631990 -0.791919 0.531502 -0.374954 0.209814 0.221499 0.162019 0.167663 0.166646 0.161203 0.190396 0.184596 0.190503 0.151168 0.143937 0.146979 0.195289 0.189693 0.169240 -0.00000 0.6239 5.6165 1.9688 5.9842 -169.8741 -141.0115 -137.6788 -11.5415 -6.0570 6.2550 -20.3526 8.5100 11.8427 -11.5415 -6.0570 6.2550 154.9776 9.1663 23.5517 -17.2194 40.6498 27.6164 -5.4340 -6.2995 -8.8365 -20.8257 -8307.1528 -4118.8835 -667.7280 -535.2435 -11.6213 -95.4475 57.9505 -0.6088 -8.2513 -1972.2488 -1303.3750 -780.3503 69.5168 21.1324 -22.8962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 PAULAPLA 2021-12-12T00:00:00.000 0 Electronic spectrum triflumizole_E CONF194 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2157062 RMSD=5.328e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8596451562 1.8452847239 0.5228756769 0 -2.9660082953 -2.7212830622 -1.0474685087 0 -0.8969467364 -2.3255723053 -1.5711976928 0 -1.3908765106 -3.1368761583 0.3844374975 0 2.2647245909 1.8037862288 -0.4253832045 0 2.6967772094 -1.0990939338 0.1682670861 0 0.4496761695 -0.8415630125 0.5248991166 0 4.8625678445 -1.6040669192 0.1231041912 0 1.4897421124 -0.4155394944 -0.0696605989 0 1.5628314745 0.7390949988 -1.0460441916 0 2.4049070267 2.9464807455 -1.2846364259 0 -0.7809127243 -0.1806297666 0.46327342 0 3.1147437604 4.0486780413 -0.5188405736 0 -1.9249261732 -0.850606416 -0.0118100154 0 -0.9294596015 1.1176716617 0.9697774082 0 -3.1714285338 -0.2280808248 0.0000400352 0 2.8597015815 -2.227796816 0.9689184066 0 2.3285497147 4.5496334614 0.694491123 0 3.9519571943 -0.7730720978 -0.3102237634 0 -1.7983428495 -2.2469614889 -0.5558213339 0 -2.1708659679 1.7407562089 0.9928699902 0 -3.2811027068 1.0612836484 0.5039973315 0 4.1875674361 -2.5194623971 0.9223862228 0 0.5477454421 1.0415724398 -1.3203529927 0 2.0698489335 0.4095803387 -1.9634083885 0 1.4080506953 3.2779343513 -1.6092089862 0 2.9760516301 2.6583582057 -2.1776762089 0 4.1001988724 3.6841437948 -0.2081772487 0 3.2886773475 4.8729431777 -1.2195118498 0 -0.0575203062 1.6327329054 1.3539481372 0 -4.0434290543 -0.7426229219 -0.3792089999 0 2.0263028692 -2.6931830154 1.4648047246 0 2.8551529022 5.3706232744 1.1896681589 0 1.340031222 4.9161850855 0.3969583837 0 2.1847258213 3.7539084367 1.4300074977 0 4.1229201644 0.0823538002 -0.9421570241 0 -2.2685783275 2.7447548884 1.3864952371 0 4.7052067522 -3.3311639903 1.409846393 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8596,1.8453,.5229;-2.966,-2.7213,-1.0475;-.8969,-2.3256,-1.5712;-1.3909,-3.1369,.3844;2.2647,1.8038,-.4254;2.6968,-1.0991,.1683;.4497,-.8416,.5249;4.8626,-1.6041,.1231;1.4897,-.4155,-.0697;1.5628,.7391,-1.046;2.4049,2.9465,-1.2846;-.7809,-.1806,.4633;3.1147,4.0487,-.5188;-1.9249,-.8506,-.0118;-.9295,1.1177,.9698;-3.1714,-.2281,0;2.8597,-2.2278,.9689;2.3285,4.5496,.6945;3.952,-.7731,-.3102;-1.7983,-2.247,-.5558;-2.1709,1.7408,.9929;-3.2811,1.0613,.504;4.1876,-2.5195,.9224;.5477,1.0416,-1.3204;2.0698,.4096,-1.9634;1.4081,3.2779,-1.6092;2.9761,2.6584,-2.1777;4.1002,3.6841,-.2082;3.2887,4.8729,-1.2195;-.0575,1.6327,1.3539;-4.0434,-.7426,-.3792;2.0263,-2.6932,1.4648;2.8552,5.3706,1.1897;1.34,4.9162,.397;2.1847,3.7539,1.43;4.1229,.0824,-.9422;-2.2686,2.7448,1.3865;4.7052,-3.3312,1.4098; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF19 #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 triflumizole_E CONF194 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 35 19 19 19 16 14 14 14 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 2 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1178 A 1040 A 1040 1516 1178 89 89 2107.3448303272 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0392353840 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.187040 0.000000 6.122432 2.170690 0.000000 6.072351 2.168897 2.174095 0.000000 7.187319 6.944336 5.325473 6.199143 0.000000 8.117551 6.014703 4.176702 4.572548 2.994295 0.000000 5.950466 4.203878 2.899879 2.945476 3.345939 2.289754 0.000000 10.323724 7.994061 6.046754 6.443863 4.320080 2.224340 4.496272 0.000000 6.765881 5.111387 3.405748 3.988714 2.377508 1.407405 1.271509 3.581300 0.000000 6.703236 5.699527 3.964654 5.078762 1.418253 2.477766 2.491076 4.212550 1.513885 0.000000 7.566601 7.811948 6.227271 7.362134 1.436565 4.308456 4.631050 5.359973 3.690105 2.374567 0.000000 4.554552 3.675854 2.958600 3.019547 3.742128 3.609007 1.398206 5.830160 2.344158 2.935485 4.794106 0.000000 8.338525 9.115227 7.604747 8.529286 2.402250 5.210218 5.666254 5.951513 4.771963 3.693199 1.518272 5.833329 0.000000 4.020733 2.378208 2.379907 2.381019 4.976949 4.631880 2.434517 6.830518 3.442759 3.970043 5.897916 1.408311 7.046867 0.000000 4.021878 4.791073 4.279432 4.319341 3.552469 4.325051 2.436910 6.455408 3.046917 3.227750 4.420964 1.401499 5.211752 2.414246 0.000000 2.724386 2.712108 3.470090 3.432086 5.819040 5.934880 3.710018 8.151907 4.665459 4.943980 6.543986 2.435447 7.620752 1.393358 2.788882 0.000000 8.739409 6.184516 4.535874 4.385825 4.307173 1.393398 2.815496 2.261839 2.497942 3.813711 5.662022 4.207213 6.455433 5.074559 5.054691 6.427450 0.000000 7.681998 9.161495 7.925000 8.544747 2.966120 5.685123 5.711736 6.679503 5.093179 4.258637 2.548112 5.665475 1.530108 6.910391 4.740123 7.318373 6.803749 0.000000 9.230070 7.224770 5.245206 5.883536 3.082242 1.382288 3.601124 1.306728 2.499641 2.921644 4.144625 4.832116 4.898339 5.884966 5.389021 7.150937 2.223837 5.654741 0.000000 5.223183 1.352827 1.360031 1.357226 5.738823 4.695531 2.862986 6.726216 3.794992 4.522648 6.720887 2.518620 7.985917 1.503921 3.795150 2.504042 4.901283 8.049113 5.941264 0.000000 2.731548 4.970415 4.973162 4.976934 4.657239 5.695495 3.708721 7.836678 4.379342 4.370468 5.251524 2.429849 5.962335 2.790166 1.389193 2.421395 6.407542 5.312585 6.745839 4.294079 0.000000 1.762615 4.100505 4.632648 4.605626 5.671971 6.365139 4.188075 8.577211 5.027032 5.096090 6.251711 2.791945 7.132852 2.400124 2.397990 1.388691 6.981667 6.608561 7.506329 3.777073 1.390433 0.000000 10.052994 7.422581 5.666378 5.638229 4.919785 2.192852 4.116452 1.390117 3.562150 4.624084 6.158357 5.510600 6.809446 6.404716 6.278133 7.762472 1.360317 7.313002 2.150516 6.171748 7.654025 8.293240 0.000000 5.769170 5.155581 3.672563 4.911619 2.080855 3.378873 2.638328 5.263142 2.138870 1.094138 2.660639 2.537801 4.034177 3.377385 2.726284 4.145807 4.612448 4.420108 3.987725 4.111337 3.637404 4.241311 5.564095 0.000000 7.500716 6.000092 4.054228 5.483280 2.085020 2.685736 3.222110 4.025865 2.145607 1.098728 2.647425 3.789983 4.052359 4.621151 4.254506 5.633181 4.022209 4.926601 2.770202 4.899125 5.338096 5.928363 4.625131 1.769105 0.000000 6.773646 7.445707 6.059187 7.277253 2.075680 4.896796 4.737421 6.226438 4.002328 2.605152 1.099514 4.587855 2.166968 5.541233 4.096567 5.987775 6.250369 2.787754 4.956761 6.474184 4.684269 5.600655 6.909739 2.413478 2.964943 0.000000 8.327798 8.094812 6.340938 7.695403 2.075286 4.438456 5.092734 5.198154 4.012691 2.638438 1.098518 5.399004 2.168862 6.404951 5.247209 7.132005 5.812840 3.499361 4.026721 7.034729 6.114337 6.992425 6.155322 3.040669 2.433951 1.779229 0.000000 9.175764 9.574194 7.933850 8.776640 2.636643 4.999066 5.860524 5.353142 4.862209 3.976628 2.139375 6.261994 1.095682 7.543517 5.768173 8.259868 6.154302 2.168553 4.460848 8.372076 6.674243 7.865761 6.306389 4.565090 4.233902 3.061953 2.488949 0.000000 8.865539 9.839866 8.334372 9.414249 3.331493 6.159667 6.615019 6.799368 5.703190 4.483005 2.120507 6.703128 1.095722 7.835766 6.057040 8.321101 7.442698 2.165590 5.757103 8.775608 6.671720 7.788533 7.748767 4.711929 4.686207 2.496532 2.433146 1.759150 0.000000 4.878141 5.760517 4.992924 5.046480 2.930546 4.056461 2.658329 6.016570 2.935320 3.030527 3.840783 2.145899 4.405382 3.394035 1.083122 3.871966 4.854083 3.825771 4.963192 4.661514 2.146690 3.382374 5.953801 2.804943 4.126337 3.692545 4.767267 4.892356 5.321532 0.000000 2.859586 2.350000 3.718456 3.653990 6.802877 6.771793 4.584233 8.961651 5.551467 5.836978 7.484004 3.416083 8.614842 2.152835 3.870047 1.081188 7.188630 8.352420 7.995742 2.708254 3.399451 2.148319 8.520599 5.014777 6.419457 6.884505 8.004640 9.270609 9.273644 4.953142 0.000000 8.300675 5.588871 4.230583 3.611256 4.883891 2.161404 2.607234 3.321255 2.798239 4.277815 6.285585 3.898262 7.111416 4.603009 4.848113 5.936217 1.075658 7.289933 3.247414 4.348558 6.123624 6.571737 2.235053 4.887907 4.624033 6.744334 6.542835 6.911600 8.126833 4.802932 6.636770 0.000000 8.508274 10.216146 8.996225 9.542259 3.959712 6.551762 6.694736 7.335774 6.077001 5.302788 3.493046 6.675705 2.175759 7.937027 5.697301 8.311461 7.601627 1.093863 6.418539 9.095568 6.202865 7.529554 8.006261 5.510446 5.930476 3.782481 4.325506 2.519588 2.497955 4.741569 9.350058 8.110960 0.000000 6.919702 8.885903 7.830757 8.503517 3.349378 6.170627 5.827586 7.415993 5.354198 4.424927 2.800260 5.520899 2.177352 6.639497 4.461773 6.853779 7.326187 1.095470 6.299993 7.878315 4.771253 6.018854 7.979561 4.311554 5.139402 2.590984 3.795140 3.082635 2.532206 3.694596 7.848961 7.714515 1.769321 0.000000 7.354515 8.636901 7.447417 7.833330 2.692926 5.040418 4.994795 6.130802 4.485120 3.950530 2.840724 5.020974 2.179411 6.337952 4.106057 6.825645 6.037300 1.093091 5.161886 7.471197 4.818200 6.163035 6.604865 4.195349 4.765816 3.172793 3.852507 2.521419 3.080731 3.087529 7.891893 6.449131 1.766636 1.769629 0.000000 9.270422 7.623934 5.602934 6.521139 2.585203 2.159339 4.061847 2.127410 2.818293 2.645025 3.357393 5.108030 4.114285 6.189702 5.500356 7.361496 3.253418 5.084778 1.077182 6.374662 6.790167 7.607182 3.201585 3.720888 2.316276 4.245846 3.078573 3.675885 4.870589 5.015163 8.227196 4.229997 5.841036 5.736168 4.781639 0.000000 2.875502 6.023965 6.028063 6.030594 4.971837 6.396406 4.581804 8.447583 5.121799 4.961816 5.386753 3.409305 5.857532 3.872980 2.148090 3.402227 7.155410 4.986987 7.345000 5.376890 1.082821 2.153621 8.343213 4.261401 5.957923 4.772434 6.341682 6.632251 6.496426 2.475163 4.292972 6.929885 5.760777 4.326240 4.566421 7.304947 0.000000 10.911862 8.078236 6.425104 6.184775 5.974256 3.249222 5.009070 2.159475 4.585741 5.698502 7.208359 6.396825 7.791757 7.220314 7.192723 8.582428 2.194932 8.262397 3.173304 6.880080 8.554450 9.159438 1.079086 6.622635 5.684815 7.979105 7.192682 7.224858 8.730834 6.879460 9.297306 2.754372 8.899004 8.964882 7.520072 4.186058 9.249379 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8489,2.0659,-.3362;3.1972,-2.6562,1.0346;1.0962,-2.4023,1.5176;1.6844,-3.1155,-.4502;-2.2805,1.5685,.4265;-2.5226,-1.3329,-.2728;-.2873,-.9302,-.5628;-4.6545,-1.967,-.2999;-1.3649,-.5873,.0184;-1.5306,.5268,1.0298;-2.5097,2.6708,1.3188;.8994,-.1998,-.4479;-3.2663,3.7544,.5714;2.0702,-.8164,.0343;.9814,1.1216,-.9077;3.2768,-.1208,.0749;-2.5981,-2.4412,-1.1139;-2.4831,4.3424,-.6042;-3.8061,-1.0986,.1837;2.0151,-2.2356,.5289;2.1832,1.8178,-.8784;3.3205,1.1893,-.3836;-3.9067,-2.8127,-1.1111;-.5424,.8796,1.3399;-2.0385,.1366,1.9226;-1.5426,3.0496,1.6796;-3.0835,2.3189,2.1869;-4.2203,3.3428,.2237;-3.5062,4.5424,1.294;.0894,1.5968,-1.2971;4.169,-.5953,.4594;-1.7266,-2.839,-1.6031;-3.0464,5.1471,-1.0857;-1.5258,4.7567,-.2695;-2.2742,3.5823,-1.3614;-4.0433,-.277,.8386;2.2296,2.8388,-1.2363;-4.3628,-3.6366,-1.638; 0.2711594 0.1627029 0.1109570 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= 1040 RedAO= T EigKep= 1.09D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.48D-07 NBFU= 1036 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= 1156 1156 1156 1156 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21992602104 -1580.25782654720 -0.037900526165 -1580.29589760984 -0.038071062634 -1580.29644859572 -0.000550985879 -1580.29649178605 -0.000043190330 -1580.29649524605 -0.000003460000 -1580.29649639449 -0.000001148445 -1580.29649643507 -0.000000040583 -1580.29649644313 -0.000000008057 -1580.29649644343 -0.000000000301 -1580.29649644338 0.000000000049 -1580.29649644344 -0.000000000052 -1580.29649644 12 1.574463579321e+03 -7.930564044527e+03 2.668500635935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT36242.800S 2021-12-12T23:16:03.000 -101.56181 -24.72238 -24.71841 -24.71751 -19.14239 -14.39180 -14.33336 -14.31210 -10.43681 -10.28660 -10.24722 -10.24078 -10.23775 -10.23763 -10.21622 -10.21527 -10.20541 -10.20442 -10.20006 -10.19444 -10.19424 -10.16448 -10.15221 -9.47647 -7.24030 -7.23172 -7.23140 -1.32114 -1.23576 -1.23193 -1.05400 -1.03711 -0.97246 -0.91024 -0.89117 -0.85025 -0.79915 -0.79371 -0.76823 -0.75632 -0.72820 -0.71689 -0.67534 -0.66077 -0.64901 -0.62975 -0.60794 -0.60252 -0.59779 -0.58795 -0.58110 -0.56693 -0.54374 -0.51555 -0.51273 -0.50080 -0.49045 -0.48396 -0.48317 -0.47902 -0.46290 -0.46145 -0.45598 -0.44670 -0.44355 -0.44051 -0.43804 -0.42572 -0.42475 -0.42343 -0.41799 -0.41293 -0.40150 -0.39745 -0.39042 -0.37418 -0.36722 -0.35231 -0.34796 -0.34076 -0.33096 -0.32683 -0.31341 -0.29525 -0.28717 -0.28599 -0.27804 -0.24939 -0.24305 -0.06837 -0.04444 -0.02823 -0.00062 0.00279 0.00951 0.01181 0.01904 0.02386 0.02934 0.03003 0.03449 0.03802 0.04096 0.04390 0.04931 0.05288 0.05381 0.05620 0.05782 0.06656 0.06730 0.07134 0.07549 0.08068 0.08155 0.08533 0.08776 0.09421 0.09882 0.10061 0.10176 0.10598 0.10943 0.11400 0.11804 0.11938 0.12136 0.12434 0.12865 0.12982 0.13555 0.13762 0.14005 0.14116 0.14517 0.15095 0.15210 0.15810 0.16191 0.16299 0.16604 0.17025 0.17253 0.17611 0.17904 0.18134 0.18205 0.18464 0.18814 0.19093 0.19485 0.19749 0.19882 0.19892 0.20334 0.21006 0.21078 0.21374 0.21399 0.21660 0.21873 0.22118 0.22170 0.22891 0.23110 0.23183 0.23278 0.23449 0.23775 0.23999 0.24583 0.24778 0.25244 0.25564 0.25709 0.26137 0.26297 0.26449 0.26905 0.26974 0.27163 0.27427 0.27904 0.28247 0.28748 0.29133 0.29415 0.29644 0.30267 0.30561 0.30740 0.30900 0.31396 0.31661 0.31997 0.32306 0.32776 0.33413 0.33689 0.33975 0.34150 0.34695 0.35078 0.35440 0.35778 0.35959 0.36323 0.36806 0.37131 0.37314 0.37694 0.38289 0.38660 0.38693 0.38919 0.39270 0.39505 0.40257 0.40671 0.41106 0.41498 0.41548 0.42234 0.42383 0.42753 0.43079 0.43415 0.43707 0.43785 0.44003 0.44336 0.44970 0.45292 0.45708 0.46359 0.46765 0.47090 0.47689 0.48060 0.48377 0.49098 0.49450 0.50321 0.50408 0.50897 0.51444 0.51751 0.52267 0.52879 0.53423 0.53810 0.53994 0.54664 0.54914 0.55134 0.55870 0.56085 0.56515 0.57029 0.57257 0.57388 0.58071 0.58369 0.58836 0.58992 0.59407 0.59629 0.60288 0.60505 0.60873 0.61226 0.61423 0.61661 0.61980 0.62593 0.62806 0.63342 0.63800 0.64342 0.64472 0.64861 0.65585 0.65895 0.66336 0.66586 0.66980 0.67267 0.67748 0.67875 0.69082 0.69395 0.69945 0.70097 0.70431 0.71095 0.71310 0.71483 0.72372 0.72464 0.73120 0.73574 0.74080 0.74569 0.74935 0.75252 0.75354 0.75866 0.76769 0.77307 0.77486 0.78022 0.78085 0.78575 0.79202 0.79410 0.79983 0.80199 0.80859 0.81431 0.81721 0.81998 0.82362 0.83141 0.84268 0.84622 0.85199 0.86774 0.87027 0.88047 0.88487 0.89005 0.89265 0.89934 0.90496 0.90750 0.91996 0.93001 0.93529 0.94400 0.94761 0.95382 0.96476 0.96683 0.97438 0.98418 0.98520 0.99057 0.99897 1.00536 1.00757 1.01718 1.03079 1.03546 1.03807 1.04040 1.04861 1.05399 1.05912 1.06428 1.07470 1.07640 1.07772 1.08333 1.09219 1.09979 1.10210 1.10742 1.11236 1.11586 1.12242 1.12733 1.13809 1.13917 1.14750 1.15266 1.15456 1.15709 1.15907 1.16923 1.17432 1.17572 1.17987 1.18125 1.18592 1.19293 1.19764 1.20256 1.20673 1.21261 1.21710 1.22489 1.22811 1.23457 1.23581 1.23878 1.24244 1.25112 1.25448 1.25543 1.26100 1.26669 1.27207 1.27584 1.28367 1.28847 1.28951 1.29443 1.29721 1.29834 1.30719 1.30862 1.31528 1.32037 1.32392 1.32793 1.33058 1.33844 1.34372 1.34502 1.35030 1.36168 1.36873 1.37043 1.37594 1.38243 1.38401 1.38960 1.39238 1.39634 1.40100 1.40752 1.41023 1.42033 1.42371 1.42738 1.43592 1.44408 1.44906 1.45046 1.45433 1.46113 1.46434 1.47177 1.47431 1.47873 1.48502 1.50015 1.50141 1.50608 1.51297 1.51894 1.52919 1.53446 1.53722 1.54368 1.54827 1.55664 1.56135 1.56635 1.57836 1.57948 1.58748 1.59251 1.60177 1.60249 1.61105 1.61754 1.62852 1.63518 1.63924 1.64653 1.65040 1.65561 1.65854 1.66540 1.67645 1.67895 1.68673 1.69175 1.69382 1.70285 1.70910 1.71918 1.72640 1.73158 1.74181 1.74616 1.75764 1.76555 1.77268 1.79154 1.79538 1.81179 1.81531 1.83437 1.85099 1.85371 1.86059 1.87159 1.87305 1.88295 1.89004 1.89596 1.90307 1.91977 1.92233 1.92540 1.93166 1.94113 1.95964 1.97540 1.97845 1.98397 1.98660 2.00495 2.00858 2.01216 2.02200 2.02666 2.03417 2.04538 2.05222 2.05871 2.06997 2.08786 2.09107 2.09985 2.10378 2.11171 2.12494 2.13500 2.13817 2.14354 2.15970 2.16618 2.16949 2.17770 2.18018 2.19680 2.20488 2.21311 2.21452 2.22413 2.22911 2.24107 2.25523 2.26606 2.27517 2.28265 2.29561 2.30200 2.31512 2.32772 2.34670 2.35003 2.35524 2.36396 2.38310 2.38450 2.39417 2.40744 2.40991 2.42246 2.43533 2.44288 2.46706 2.48510 2.50409 2.51324 2.52813 2.54153 2.56498 2.57291 2.58433 2.58864 2.60088 2.62308 2.62996 2.64820 2.66145 2.66265 2.67763 2.69567 2.69962 2.70875 2.71255 2.73703 2.74779 2.75456 2.75864 2.78084 2.79403 2.79798 2.80620 2.81833 2.82034 2.83310 2.83970 2.84678 2.85371 2.86095 2.87187 2.87508 2.89728 2.89853 2.90534 2.91509 2.92661 2.92946 2.93707 2.94204 2.95429 2.95593 2.95916 2.96442 2.97922 2.98945 2.99685 3.00106 3.01860 3.02526 3.03128 3.04075 3.04670 3.06196 3.06745 3.07534 3.07881 3.08637 3.09558 3.10280 3.11185 3.11457 3.12464 3.14231 3.14828 3.15307 3.15962 3.16730 3.18186 3.18326 3.19683 3.20259 3.21170 3.21591 3.22467 3.22570 3.22905 3.23750 3.24789 3.25183 3.26399 3.26633 3.27573 3.28355 3.30386 3.30486 3.31578 3.31923 3.33207 3.33782 3.34127 3.34622 3.35275 3.36243 3.37305 3.38092 3.39135 3.40477 3.40765 3.41729 3.43100 3.43424 3.44965 3.45773 3.46636 3.47759 3.48926 3.49171 3.51050 3.51388 3.52382 3.53392 3.54516 3.57149 3.57880 3.58528 3.59649 3.60168 3.61944 3.62712 3.63171 3.64079 3.64386 3.66025 3.67381 3.68378 3.70435 3.71294 3.72465 3.72711 3.73201 3.74773 3.75570 3.76189 3.77766 3.78671 3.80231 3.81622 3.82762 3.83032 3.84969 3.85293 3.86263 3.88345 3.90025 3.90198 3.91504 3.93086 3.94160 3.96208 3.96689 3.99886 4.00462 4.01268 4.02182 4.03649 4.04260 4.05663 4.07618 4.08975 4.10640 4.11093 4.11679 4.13056 4.13230 4.16901 4.20301 4.21555 4.22365 4.24387 4.25109 4.25947 4.27351 4.29054 4.29399 4.29843 4.30626 4.31341 4.32340 4.33222 4.33782 4.34485 4.35379 4.35485 4.36392 4.36690 4.37902 4.39414 4.40069 4.41099 4.41740 4.42998 4.44416 4.45109 4.46177 4.46324 4.47196 4.48261 4.49638 4.50561 4.52990 4.53494 4.54012 4.55225 4.56079 4.57831 4.58989 4.59835 4.60666 4.62725 4.64305 4.64513 4.66256 4.66639 4.67776 4.68007 4.68850 4.69216 4.69763 4.71004 4.71382 4.72363 4.73001 4.73250 4.73972 4.74460 4.75525 4.76149 4.78224 4.79599 4.80370 4.80949 4.82107 4.83749 4.85607 4.88002 4.89081 4.91549 4.93456 4.93573 4.95508 4.97479 4.98280 4.99164 5.00785 5.03601 5.07675 5.11227 5.15016 5.15627 5.16715 5.17182 5.19444 5.20676 5.23447 5.26252 5.28161 5.28710 5.30026 5.31691 5.34757 5.36464 5.39022 5.41535 5.43211 5.47481 5.48387 5.50251 5.54240 5.57077 5.58497 5.63258 5.65269 5.69734 5.74123 5.75684 5.77580 5.80476 5.80946 5.82327 5.83977 5.85279 5.89341 5.91482 5.96877 5.99363 6.02863 6.09668 6.11305 6.15317 6.22240 6.29620 6.38023 6.39751 6.44243 6.47725 6.51928 6.52682 6.53273 6.54363 6.55245 6.56651 6.58687 6.59375 6.60260 6.60694 6.61623 6.63862 6.64511 6.64960 6.70175 6.72303 6.73079 6.73811 6.75600 6.80181 6.83526 6.84225 6.89377 6.90238 6.95724 7.04787 7.10596 7.12625 7.13021 7.17049 7.17712 7.19325 7.20177 7.20923 7.23010 7.25448 7.27605 7.28569 7.29177 7.30325 7.31121 7.32427 7.33504 7.34047 7.34431 7.36340 7.36887 7.37609 7.40135 7.40726 7.41905 7.43341 7.44357 7.45739 7.47374 7.48012 7.49388 7.51523 7.52049 7.54851 7.58612 7.59587 7.60737 7.62189 7.63409 7.65984 7.67211 7.70180 7.70730 7.71536 7.80003 7.82873 7.85423 7.88092 7.89641 7.91610 7.92095 7.93562 7.94960 7.97716 7.98587 8.02195 8.03946 8.07281 8.09080 8.10146 8.10508 8.16791 8.19705 8.21349 8.26317 8.26764 8.30859 8.32592 8.37194 8.38751 8.40941 8.41529 8.43221 8.48301 8.54347 8.57221 8.61495 9.01112 9.09180 9.14460 9.37388 10.02559 10.42407 10.43200 10.49805 10.51102 10.58104 10.59824 10.66063 10.80208 10.82355 11.08637 11.14641 11.15334 11.38469 11.46830 11.93866 14.50794 14.50865 14.60139 14.90917 15.15350 19.28880 19.30110 19.32267 19.35107 19.35635 19.36711 19.37487 19.39216 19.41284 19.44499 19.46147 19.47264 19.63215 19.84746 19.86462 24.03038 24.24331 24.40095 24.41585 24.45138 24.49472 24.54632 24.94908 24.98639 25.04191 25.15532 25.34432 25.40171 25.60471 25.77462 26.05120 27.02490 28.15773 36.18806 36.33614 36.45131 50.27573 67.00106 67.04384 67.06102 216.03444 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 Cl F F F O N N N 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 -0.297941 -0.565695 -0.475173 -0.462286 -0.485065 -0.849266 -0.862250 -0.987753 0.998637 -0.435772 0.007466 0.433670 -0.216158 -0.384083 0.069598 -0.415129 0.270044 -0.624330 0.492767 1.950053 -0.651924 0.835178 -0.043599 0.208502 0.206912 0.166522 0.148160 0.161180 0.140776 0.193054 0.164780 0.220777 0.148816 0.169948 0.172654 0.228787 0.173769 0.194374 -0.00000 0.4499 5.4426 1.9013 5.7827 -169.1094 -140.5184 -137.2574 -11.7271 -5.8812 6.0841 -20.1477 8.4433 11.7044 -11.7271 -5.8812 6.0841 150.1094 7.0663 23.4873 -16.8048 38.4327 27.2259 -4.4122 -7.1648 -8.3994 -20.1049 -8275.7662 -4110.3752 -666.5208 -535.8524 -9.1627 -98.9724 56.5901 0.1516 -10.0001 -1966.6330 -1300.2406 -779.6390 67.2215 20.8494 -23.1216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 PAULAPLA 2021-12-12T00:00:00.000 0 Single Point triflumizole_E CONF194 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2964964 RMSD=3.088e-09 Dipole=-0.3232065,2.1500497,-0.6699223 Quadrupole=-16.1337968,7.563966,8.5698308,7.3791223,-3.2163286,-5.007899 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.8596451562 1.8452847239 0.5228756769 0 -2.9660082953 -2.7212830622 -1.0474685087 0 -0.8969467364 -2.3255723053 -1.5711976928 0 -1.3908765106 -3.1368761583 0.3844374975 0 2.2647245909 1.8037862288 -0.4253832045 0 2.6967772094 -1.0990939338 0.1682670861 0 0.4496761695 -0.8415630125 0.5248991166 0 4.8625678445 -1.6040669192 0.1231041912 0 1.4897421124 -0.4155394944 -0.0696605989 0 1.5628314745 0.7390949988 -1.0460441916 0 2.4049070267 2.9464807455 -1.2846364259 0 -0.7809127243 -0.1806297666 0.46327342 0 3.1147437604 4.0486780413 -0.5188405736 0 -1.9249261732 -0.850606416 -0.0118100154 0 -0.9294596015 1.1176716617 0.9697774082 0 -3.1714285338 -0.2280808248 0.0000400352 0 2.8597015815 -2.227796816 0.9689184066 0 2.3285497147 4.5496334614 0.694491123 0 3.9519571943 -0.7730720978 -0.3102237634 0 -1.7983428495 -2.2469614889 -0.5558213339 0 -2.1708659679 1.7407562089 0.9928699902 0 -3.2811027068 1.0612836484 0.5039973315 0 4.1875674361 -2.5194623971 0.9223862228 0 0.5477454421 1.0415724398 -1.3203529927 0 2.0698489335 0.4095803387 -1.9634083885 0 1.4080506953 3.2779343513 -1.6092089862 0 2.9760516301 2.6583582057 -2.1776762089 0 4.1001988724 3.6841437948 -0.2081772487 0 3.2886773475 4.8729431777 -1.2195118498 0 -0.0575203062 1.6327329054 1.3539481372 0 -4.0434290543 -0.7426229219 -0.3792089999 0 2.0263028692 -2.6931830154 1.4648047246 0 2.8551529022 5.3706232744 1.1896681589 0 1.340031222 4.9161850855 0.3969583837 0 2.1847258213 3.7539084367 1.4300074977 0 4.1229201644 0.0823538002 -0.9421570241 0 -2.2685783275 2.7447548884 1.3864952371 0 4.7052067522 -3.3311639903 1.409846393