Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF8 octanol EM64L-G16RevC.01 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1703,.8072,2.9159;5.4415,-.7165,.4106;-.3098,1.3714,-1.2733;-.3674,-1.8112,-1.5264;.1929,-2.9758,-1.198;.3202,-2.6409,-3.4073;.001,.3112,-.3873;-.582,1.5696,.0985;-.8821,-.9095,-.5225;1.4548,.0457,-.1802;-2.0067,1.6784,.5052;1.8684,-.7991,.8468;2.4115,.6259,-1.0048;-2.3824,1.3667,1.8073;-2.9899,2.1044,-.3803;3.2126,-1.0587,1.0551;3.7623,.3731,-.8114;-.28,-1.6198,-2.8448;-3.6949,1.4747,2.234;-4.3092,2.2201,.0314;4.1376,-.4667,.2167;-4.6604,1.9069,1.3364;.5879,-3.4394,-2.3559;.0969,2.2594,.5993;-1.9009,-.6252,-.7832;-.9301,-1.462,.4141;1.1454,-1.262,1.5061;2.1141,1.2821,-1.8115;-2.7201,2.3483,-1.3995;3.5335,-1.7118,1.8559;4.5069,.823,-1.4549;-.6665,-.7434,-3.3416;-3.9628,1.2216,3.2508;-5.0629,2.5551,-.6686;-5.6883,1.9933,1.6622;1.0833,-4.3935,-2.4471; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511827/Gau-55608.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511827/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF8/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 epoxiconazole_RS CONF8 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7353 1.3417 1.4162 1.4125 1.3334 1.4443 1.3351 1.3082 1.3112 1.3471 1.4695 1.5127 1.4923 1.4856 1.0897 1.0894 1.0885 1.3926 1.3899 1.3906 1.3901 1.3848 1.0825 1.3878 1.0816 1.3843 1.3869 1.0822 1.3817 1.082 1.3794 1.0821 1.079 1.3872 1.0816 1.3873 1.0817 1.0818 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.5952 109.9333 128.3287 102.6153 102.5759 114.8406 115.7141 119.272 119.5375 115.9468 117.4464 114.5259 122.2579 116.5422 115.1647 110.9714 109.2617 107.2691 110.9 111.008 107.2886 119.9725 120.9238 119.1029 119.936 121.764 118.2946 120.8583 120.6835 118.4564 120.7429 120.4308 118.8261 118.7975 119.374 121.8233 120.622 119.5131 119.8649 118.5664 120.8221 120.6115 118.6584 120.736 120.6054 109.9916 123.2127 126.7935 118.9932 120.4201 120.5861 120.0772 119.77 120.1528 118.8872 119.0424 122.0703 120.1888 119.4302 120.3806 114.8818 121.789 123.328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -176.4245 -0.4273 108.3218 -129.0872 -13.0916 -66.8796 55.7115 171.7071 0.4758 179.9793 176.1289 -4.3676 0.2534 -179.3604 -0.2935 -179.7747 0.0193 179.6264 1.9631 153.2851 -151.4336 -0.1117 87.3253 -34.3114 -153.482 153.8042 32.1675 -87.0031 -51.872 -173.5087 67.3207 168.1672 -12.1549 101.2579 -79.0642 -52.9939 126.684 155.5303 -25.327 86.7507 -94.1067 -64.9336 114.209 179.9703 -0.5128 0.2866 179.8035 -179.8004 0.0711 -0.1197 179.7517 -1.8786 178.9548 178.9492 -0.2174 -178.845 1.0951 0.3113 -179.7486 -0.3384 179.7358 -179.8659 0.2083 0.0116 179.8543 -179.8618 -0.0192 -179.2038 0.5357 -0.0418 179.6977 -0.1484 179.8627 179.9116 -0.0772 -179.8373 0.2297 0.0886 -179.8444 179.9992 -0.0679 0.1563 -179.9108 0.2114 179.9635 -179.5276 0.2245 -0.1184 -179.8681 179.8704 0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2012.8763524343 36 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= 592 RedAO= T EigKep= 1.23D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.47D-07 NBFU= 589 Berny optimization. local minimum Step number 21 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00095 0.00287 0.00527 0.01682 0.01709 0.01790 0.02173 0.02224 0.02236 0.02240 0.02246 0.02254 0.02260 0.02266 0.02269 0.02277 0.02281 0.02300 0.02310 0.02328 0.02350 0.02417 0.02518 0.02631 0.02665 0.03114 0.03773 0.04981 0.05560 0.05876 0.07273 0.09662 0.12635 0.14142 0.15448 0.15833 0.15983 0.15996 0.15999 0.16001 0.16003 0.16012 0.16039 0.16170 0.16254 0.17666 0.19785 0.21147 0.21958 0.22002 0.22607 0.22905 0.23081 0.23357 0.24346 0.24455 0.24722 0.24940 0.25006 0.25257 0.25942 0.27777 0.29321 0.30788 0.32027 0.33618 0.33909 0.34505 0.34832 0.34963 0.35200 0.35741 0.35744 0.35756 0.35781 0.35799 0.35804 0.35857 0.36067 0.36149 0.36257 0.37617 0.39678 0.43363 0.43366 0.43441 0.44110 0.47141 0.47329 0.47788 0.47880 0.48153 0.48266 0.48865 0.49199 0.52633 0.53471 0.56328 0.58975 0.61723 0.65799 -3.14001863e-10 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34345 2.57943 2.72734 2.71324 2.56915 2.75622 2.54272 2.49755 2.50500 2.57276 2.80340 2.87156 2.83463 2.81852 2.05656 2.05714 2.05824 2.64374 2.63778 2.64108 2.64122 2.62977 2.04812 2.63522 2.04605 2.62678 2.63177 2.04731 2.61869 2.04684 2.61426 2.04705 2.03864 2.63413 2.04646 2.63424 2.04829 2.04840 2.03989 2.12635 1.91295 2.24061 1.79287 1.79674 1.98781 2.01610 2.08088 2.08812 2.03130 2.05007 1.98512 2.16011 2.01655 2.00781 1.93900 1.88999 1.87855 1.92629 1.93181 1.89673 2.09325 2.10428 2.08561 2.10770 2.11674 2.05867 2.10540 2.09891 2.07888 2.10483 2.08937 2.08898 2.08174 2.07199 2.12939 2.10973 2.06998 2.10348 2.06295 2.12308 2.09715 2.06338 2.12259 2.09722 1.92196 2.14266 2.21857 2.07751 2.09597 2.10970 2.09477 2.09070 2.09772 2.06834 2.07065 2.14419 2.09630 2.08430 2.10258 2.00021 2.12672 2.15624 -3.07021 -0.00873 1.69735 -2.46771 -0.42016 -1.34792 0.77020 2.81775 0.00963 -3.13353 3.06438 -0.07878 0.00523 -3.13071 -0.00594 3.13730 0.00028 3.13612 0.04540 2.69989 -2.65497 -0.00047 1.38511 -0.71160 -2.81208 2.54160 0.44489 -1.65559 -1.02719 -3.12391 1.05880 2.87536 -0.27670 1.70523 -1.44682 -1.00729 2.12384 2.86594 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0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.34345 2.57943 2.72732 2.71325 2.56914 2.75622 2.54272 2.49755 2.50500 2.57276 2.80341 2.87156 2.83463 2.81852 2.05656 2.05714 2.05824 2.64373 2.63778 2.64108 2.64122 2.62977 2.04812 2.63522 2.04605 2.62678 2.63176 2.04731 2.61869 2.04684 2.61426 2.04705 2.03865 2.63413 2.04646 2.63424 2.04829 2.04840 2.03989 2.12635 1.91295 2.24061 1.79287 1.79674 1.98782 2.01610 2.08088 2.08811 2.03130 2.05006 1.98511 2.16012 2.01654 2.00781 1.93900 1.88999 1.87855 1.92629 1.93181 1.89673 2.09326 2.10427 2.08561 2.10770 2.11674 2.05866 2.10540 2.09891 2.07888 2.10483 2.08937 2.08898 2.08173 2.07199 2.12940 2.10973 2.06998 2.10348 2.06295 2.12308 2.09715 2.06338 2.12259 2.09722 1.92196 2.14266 2.21857 2.07751 2.09597 2.10970 2.09477 2.09070 2.09772 2.06834 2.07065 2.14419 2.09630 2.08430 2.10258 2.00021 2.12672 2.15624 -3.07021 -0.00873 1.69732 -2.46774 -0.42019 -1.34795 0.77018 2.81772 0.00964 -3.13354 3.06438 -0.07879 0.00523 -3.13071 -0.00595 3.13731 0.00029 3.13612 0.04537 2.69989 -2.65498 -0.00046 1.38513 -0.71159 -2.81206 2.54163 0.44491 -1.65556 -1.02718 -3.12390 1.05882 2.87533 -0.27673 1.70520 -1.44686 -1.00731 2.12381 2.86594 -0.28983 1.64853 -1.50723 -1.00817 2.11925 3.13683 -0.00491 0.00559 -3.13615 -3.13195 0.00716 -0.00078 3.13833 -0.02825 3.12580 3.12706 -0.00208 -3.12475 0.01672 0.00305 -3.13866 -0.00634 3.13738 3.13540 -0.00407 -0.00305 3.13641 3.14102 -0.00271 -3.12920 0.00754 0.00001 3.13675 -0.00197 3.13848 3.13974 -0.00299 -3.13808 0.00240 0.00142 -3.14128 -3.14045 0.00226 0.00325 -3.13723 0.00115 -3.14148 -3.13556 0.00500 -0.00018 -3.14073 -3.14063 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000146 0.000031 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.228408e-10 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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7693 1.365 1.4432 1.4358 1.3595 1.4585 1.3455 1.3216 1.3256 1.3614 1.4835 1.5196 1.5 1.4915 1.0883 1.0886 1.0892 1.399 1.3959 1.3976 1.3977 1.3916 1.0838 1.3945 1.0827 1.39 1.3927 1.0834 1.3858 1.0831 1.3834 1.0833 1.0788 1.3939 1.0829 1.394 1.0839 1.084 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.8309 109.6038 128.3774 102.7239 102.9455 113.8932 115.5141 119.2254 119.6405 116.385 117.4601 113.7389 123.7651 115.5395 115.0389 111.0964 108.2885 107.6327 110.3682 110.6844 108.6746 119.9346 120.5661 119.4966 120.7621 121.2803 117.9529 120.6304 120.2586 119.1111 120.5977 119.7122 119.69 119.2747 118.7163 122.0053 120.8786 118.601 120.5204 118.1984 121.6437 120.1578 118.223 121.6152 120.1616 110.1202 122.7653 127.1145 119.0324 120.0901 120.877 120.0214 119.788 120.1905 118.5074 118.6397 122.8529 120.1093 119.4217 120.469 114.6038 121.8521 123.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -175.9099 -0.5001 97.2512 -141.3893 -24.0733 -77.2303 44.1292 161.4452 0.5517 -179.5381 175.5761 -4.5138 0.2996 -179.3766 -0.3406 179.7542 0.0163 179.6863 2.6012 154.6925 -152.1185 -0.0272 79.3612 -40.7719 -161.1202 145.6232 25.4901 -94.8582 -58.8537 -178.9868 60.6649 164.746 -15.8537 97.7027 -82.8969 -57.7134 121.6869 164.2064 -16.6053 94.4536 -86.3581 -57.7627 121.4256 179.7274 -0.2806 0.3207 -179.6873 -179.448 0.4101 -0.0451 179.813 -1.6175 179.0956 179.1679 -0.119 -179.0356 0.9577 0.1749 -179.8319 -0.3631 179.7588 179.6448 -0.2333 -0.175 179.7028 179.9669 -0.1552 -179.2905 0.4318 0.0002 179.7226 -0.1133 179.8214 179.8936 -0.1717 -179.7988 0.1376 0.0812 -179.9824 -179.9341 0.1296 0.1862 -179.7501 0.0658 -179.9938 -179.6543 0.2861 -0.0102 -179.95 -179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0403453035 PCM SMD-Coulomb. 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0.3442087 0.1674416 0.1293048 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 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= 592 RedAO= T EigKep= 1.12D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.50D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 -2.67438047e+00 -4.45840021e-01 1.62763456e-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 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009345866 -0.004610203 0.010967699 0.015607096 -0.002986592 0.002234982 -0.000723331 0.009565557 -0.021597082 -0.007226899 0.009903085 0.001948680 0.003739015 -0.010968251 0.015039033 0.004350379 -0.004619472 -0.014172609 0.005079182 -0.010179019 0.006857787 -0.003488638 0.006275836 0.010872272 -0.007110580 0.001735028 0.005756605 -0.000638869 -0.000169481 0.000219401 0.001961687 0.001837580 -0.000754242 -0.003011082 -0.002269968 0.004084481 -0.000556486 0.003035893 -0.003875157 -0.004709700 0.002037270 -0.003362359 -0.000179595 0.001573011 -0.004809969 0.001582991 -0.003121828 0.003842517 0.003526177 0.002268943 -0.003338223 -0.006856264 0.013169389 -0.006986164 -0.002515866 -0.000718195 0.004339337 -0.003211151 0.001380669 -0.003352709 -0.010523635 0.002054570 -0.001257402 -0.004734956 0.000210554 0.001544455 0.008353470 -0.015668159 -0.004283233 0.000153122 -0.000648151 -0.000322872 0.000501196 0.001374861 -0.000999229 0.001126045 -0.000214582 0.000612746 -0.000995244 -0.000084603 -0.000226364 -0.001717014 0.000393376 -0.000264898 0.001715662 -0.000286849 -0.000775852 0.001511157 -0.000407337 0.000361804 0.001612123 -0.000277734 0.000025452 -0.000024141 0.000629076 0.000931733 0.000332877 -0.000434371 0.001175183 -0.001156472 0.000524343 -0.001032993 -0.001536842 0.000161586 0.000535472 0.000418722 -0.000465831 0.000061717 0.021597082 0.005474485 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.45871525002 -1455.45871930085 -0.000004050823 -1455.45871928257 0.000000018275 -1455.45871935313 -0.000000070562 -1455.45871935509 -0.000000001959 -1455.45871935565 -0.000000000558 -1455.45871935557 0.000000000083 -1455.45871935579 -0.000000000222 -1455.45871935570 0.000000000087 -1455.45871936 9 1.450326182600e+03 -7.388739711972e+03 2.495734051684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT220534.800S 2021-07-11T15:31:44.000 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.302122 -0.199101 -0.082117 0.140761 -0.149218 -0.244507 0.985996 -0.531604 -1.080183 0.590814 0.248271 -0.489605 -0.266706 -0.033683 -0.307452 -0.112223 -0.061769 -0.020628 -0.253860 -0.262427 -0.289956 -0.187380 -0.054771 0.227401 0.220723 0.217954 0.166686 0.166273 0.160651 0.168171 0.168446 0.187966 0.176679 0.164471 0.167411 0.166396 -0.00000 -101.56336 -24.69517 -19.15827 -14.40813 -14.34632 -14.31486 -10.26444 -10.25921 -10.24968 -10.24790 -10.24279 -10.22942 -10.22367 -10.20716 -10.19511 -10.19259 -10.18936 -10.18924 -10.18827 -10.18743 -10.18660 -10.18599 -10.18557 -9.47809 -7.24249 -7.23306 -7.23264 -1.23108 -1.10210 -1.08914 -0.91567 -0.90518 -0.87709 -0.85427 -0.84721 -0.78809 -0.78488 -0.76615 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0.85806 0.86538 0.87015 0.87573 0.87871 0.88922 0.89225 0.89613 0.89915 0.90181 0.90963 0.91190 0.92136 0.92743 0.93633 0.94742 0.95738 0.95869 0.96742 0.97498 0.98190 0.99020 0.99313 1.00788 1.00854 1.01652 1.01936 1.02576 1.03806 1.04287 1.04520 1.05139 1.06628 1.07978 1.08917 1.09429 1.09933 1.10537 1.12058 1.12851 1.13682 1.15187 1.16271 1.17269 1.20090 1.20199 1.20959 1.22708 1.23486 1.24743 1.27181 1.28398 1.29753 1.30606 1.31415 1.32120 1.33084 1.34671 1.36717 1.37793 1.38629 1.39816 1.41667 1.42088 1.43666 1.44338 1.45162 1.46682 1.48726 1.49391 1.49788 1.51145 1.51336 1.52681 1.53350 1.54334 1.54895 1.56539 1.56802 1.57625 1.58403 1.58831 1.60295 1.61308 1.61973 1.62531 1.64874 1.65207 1.66222 1.67022 1.68196 1.68905 1.69274 1.70437 1.71493 1.72522 1.73580 1.73832 1.74088 1.74567 1.75650 1.76179 1.77487 1.78861 1.79986 1.80231 1.81001 1.82955 1.83999 1.85694 1.86245 1.87048 1.87368 1.88249 1.90426 1.90602 1.91677 1.92080 1.92383 1.93394 1.94020 1.95637 1.95995 1.96587 1.97149 1.97845 1.98853 2.00168 2.01634 2.02322 2.03015 2.03934 2.04937 2.05327 2.06763 2.07334 2.08519 2.09688 2.11789 2.12399 2.17038 2.17187 2.20282 2.21258 2.24545 2.26934 2.28395 2.29615 2.29899 2.31374 2.31958 2.32843 2.33535 2.33990 2.35933 2.36999 2.38813 2.39512 2.41290 2.41807 2.43151 2.43978 2.44802 2.45021 2.46923 2.48703 2.54998 2.55879 2.56209 2.58018 2.59542 2.60643 2.61599 2.62651 2.63650 2.63946 2.65907 2.66949 2.67834 2.68910 2.70076 2.70526 2.71638 2.72907 2.73610 2.73732 2.74511 2.75842 2.76796 2.77272 2.78036 2.78464 2.79754 2.80220 2.80405 2.81376 2.81547 2.82715 2.83572 2.84313 2.85862 2.86043 2.87125 2.87414 2.89565 2.90244 2.91876 2.93286 2.93867 2.95134 2.96216 2.98206 2.99171 3.00543 3.01709 3.05366 3.09810 3.10801 3.11346 3.12375 3.13300 3.15301 3.18168 3.18275 3.21088 3.21863 3.23046 3.25984 3.29479 3.33503 3.36114 3.38722 3.41393 3.41964 3.49724 3.52356 3.52855 3.54363 3.56540 3.58027 3.61354 3.66983 3.67486 3.68399 3.68579 3.74670 3.77765 3.78276 3.81529 3.84225 3.85787 3.87118 3.88671 3.93369 3.96775 3.97090 3.99206 4.01206 4.03403 4.07630 4.10675 4.14167 4.15564 4.16014 4.19497 4.21091 4.32351 4.46659 4.60233 4.64530 4.80889 4.83516 4.84505 4.86291 5.09067 5.20021 5.44341 5.55928 5.64285 6.33128 6.43834 6.72248 9.81452 23.53518 23.61284 23.80594 23.86843 23.90434 23.91729 23.93848 23.94534 23.95066 23.97099 23.97666 24.05769 24.07456 24.08446 24.10004 24.17491 24.18682 25.92882 26.29354 26.75103 35.47622 35.53523 35.67814 49.96839 66.79335 215.81331 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.424386 -0.210723 -0.056818 0.084049 -0.116292 -0.260701 0.576774 -0.976732 -0.971473 1.097287 0.866538 -1.078938 -0.058518 -0.315940 -0.162549 -0.097558 -0.034552 0.039936 -0.311102 -0.250172 -0.333604 -0.190532 -0.071884 0.231157 0.227314 0.218970 0.168081 0.172885 0.166711 0.171949 0.171701 0.190421 0.179724 0.166780 0.170243 0.173184 -0.00000 -2.74717411e+00 -3.45694810e-01 -6.59028982e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9826 -0.8787 -0.1675 7.0397 -135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032 7.5839 -13.4616 5.8777 -9.7449 1.7573 2.9032 -153.6002 -74.5491 5.1698 -56.2034 39.5010 -10.3805 21.6836 -16.3295 -8.3935 -12.9539 -6605.4003 -3513.3534 -912.9294 80.6487 100.3972 -246.4622 10.6733 50.9062 31.0860 -1823.4113 -1242.0528 -629.6794 32.7105 -93.6567 -50.6446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.4587194 6.276E-9 3.634E-6 8.1714519,-2.7524512,-5.4190007,-1.9591478,-1.8235568,-8.6812689 C01 [X(C17H13Cl1F1N3O1)] -2.251749 1.2015342 1.0755258 0.000002612 -0.000006838 0.000003497 0.000001864 -0.000001010 -0.000005269 0.000000795 -0.000002229 0.000001217 0.000002051 -0.000002447 -0.000001880 -0.000003749 0.000006375 -0.000008295 -0.000003123 0.000006720 -0.000002111 -0.000001458 0.000002577 -0.000005180 -0.000002930 0.000001564 0.000010766 0.000001547 0.000000972 -0.000001969 0.000000064 -0.000000538 0.000000546 0.000003276 -0.000001818 0.000004263 0.000000588 -0.000001713 -0.000004020 -0.000000145 0.000002044 -0.000001279 0.000001375 -0.000003335 0.000001869 -0.000002799 0.000000965 0.000004823 0.000002105 -0.000002254 -0.000004456 -0.000000141 0.000001805 -0.000002534 -0.000000664 0.000004790 -0.000005570 0.000000430 -0.000004837 0.000006104 0.000001513 -0.000000712 0.000005548 -0.000001170 -0.000000529 -0.000003667 0.000000664 -0.000003684 0.000007996 -0.000001164 0.000005392 -0.000005824 0.000000656 -0.000002036 0.000002947 -0.000000274 0.000000004 -0.000000176 -0.000000189 -0.000001540 -0.000002565 0.000001522 -0.000003150 -0.000002920 -0.000001085 0.000003266 0.000000243 -0.000001344 0.000002195 0.000005382 0.000001642 -0.000003762 -0.000005737 -0.000001159 0.000002967 -0.000002280 -0.000002351 0.000005781 -0.000000565 0.000002432 -0.000006741 0.000005262 -0.000000905 0.000000315 0.000007495 0.000000928 -0.000003595 0.000007207 -0.000001412 0.000005034 -0.000008869 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1787,1.1549,3.0998;5.5158,-.7224,.5149;-.2772,1.3116,-1.2444;-.3995,-1.8026,-1.603;.4047,-2.8851,-1.4305;.0362,-2.5151,-3.6272;.0394,.2469,-.323;-.5688,1.516,.1465;-.8386,-.9835,-.479;1.5019,-.0016,-.1006;-2.002,1.6541,.5357;1.9213,-.7724,.989;2.4523,.5198,-.98;-2.3957,1.5267,1.8706;-2.9887,1.9307,-.4148;3.2741,-1.0168,1.2057;3.8113,.2796,-.7804;-.601,-1.5949,-2.9171;-3.7211,1.6688,2.2646;-4.3217,2.0777,-.0393;4.1875,-.4832,.3107;-4.6876,1.947,1.2994;.6345,-3.2778,-2.6713;.1112,2.2079,.6397;-1.8728,-.6914,-.6526;-.7965,-1.6022,.4164;1.1937,-1.1875,1.6766;2.1314,1.1143,-1.8262;-2.6955,2.0289,-1.4532;3.6172,-1.6079,2.046;4.5625,.6721,-1.4551;-1.2038,-.7835,-3.2942;-3.9924,1.5592,3.3072;-5.072,2.2949,-.7908;-5.7231,2.0592,1.5996;1.2455,-4.1399,-2.8921; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF8 octanol EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1787,1.1549,3.0998;5.5158,-.7224,.5149;-.2772,1.3116,-1.2444;-.3995,-1.8026,-1.603;.4047,-2.8851,-1.4305;.0362,-2.5151,-3.6272;.0394,.2469,-.323;-.5688,1.516,.1465;-.8386,-.9835,-.479;1.5019,-.0016,-.1006;-2.002,1.6541,.5357;1.9213,-.7724,.989;2.4523,.5198,-.98;-2.3957,1.5267,1.8706;-2.9887,1.9307,-.4148;3.2741,-1.0168,1.2057;3.8113,.2796,-.7804;-.601,-1.5949,-2.9171;-3.7211,1.6688,2.2646;-4.3217,2.0777,-.0393;4.1875,-.4832,.3107;-4.6876,1.947,1.2994;.6345,-3.2778,-2.6713;.1112,2.2079,.6397;-1.8728,-.6914,-.6526;-.7965,-1.6022,.4164;1.1937,-1.1875,1.6766;2.1314,1.1143,-1.8262;-2.6955,2.0289,-1.4532;3.6172,-1.6079,2.046;4.5625,.6721,-1.4551;-1.2038,-.7835,-3.2942;-3.9924,1.5592,3.3072;-5.072,2.2949,-.7908;-5.7231,2.0592,1.5996;1.2455,-4.1399,-2.8921; Optimization epoxiconazole_RS CONF8 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF8/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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7693 1.365 1.4432 1.4358 1.3595 1.4585 1.3455 1.3216 1.3256 1.3614 1.4835 1.5196 1.5 1.4915 1.0883 1.0886 1.0892 1.399 1.3959 1.3976 1.3977 1.3916 1.0838 1.3945 1.0827 1.39 1.3927 1.0834 1.3858 1.0831 1.3834 1.0833 1.0788 1.3939 1.0829 1.394 1.0839 1.084 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.8309 109.6038 128.3774 102.7239 102.9455 113.8932 115.5141 119.2254 119.6405 116.385 117.4601 113.7389 123.7651 115.5395 115.0389 111.0964 108.2885 107.6327 110.3682 110.6844 108.6746 119.9346 120.5661 119.4966 120.7621 121.2803 117.9529 120.6304 120.2586 119.1111 120.5977 119.7122 119.69 119.2747 118.7163 122.0053 120.8786 118.601 120.5204 118.1984 121.6437 120.1578 118.223 121.6152 120.1616 110.1202 122.7653 127.1145 119.0324 120.0901 120.877 120.0214 119.788 120.1905 118.5074 118.6397 122.8529 120.1093 119.4217 120.469 114.6038 121.8521 123.5432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -175.9099 -0.5001 97.2512 -141.3893 -24.0733 -77.2303 44.1292 161.4452 0.5517 -179.5381 175.5761 -4.5138 0.2996 -179.3766 -0.3406 179.7542 0.0163 179.6863 2.6012 154.6925 -152.1185 -0.0272 79.3612 -40.7719 -161.1202 145.6232 25.4901 -94.8582 -58.8537 -178.9868 60.6649 164.746 -15.8537 97.7027 -82.8969 -57.7134 121.6869 164.2064 -16.6053 94.4536 -86.3581 -57.7627 121.4256 179.7274 -0.2806 0.3207 -179.6873 -179.448 0.4101 -0.0451 179.813 -1.6175 179.0956 179.1679 -0.119 -179.0356 0.9577 0.1749 -179.8319 -0.3631 179.7588 179.6448 -0.2333 -0.175 179.7028 179.9669 -0.1552 -179.2905 0.4318 0.0002 179.7226 -0.1133 179.8214 179.8936 -0.1717 -179.7988 0.1376 0.0812 -179.9824 -179.9341 0.1296 0.1862 -179.7501 0.0658 -179.9938 -179.6543 0.2861 -0.0102 -179.95 -179.9446 0.1156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00091 0.00240 0.00304 0.00790 0.01506 0.01559 0.01706 0.01722 0.01748 0.01756 0.01953 0.02039 0.02187 0.02296 0.02338 0.02363 0.02480 0.02570 0.02712 0.02718 0.02806 0.02983 0.03023 0.03060 0.03279 0.03664 0.03679 0.04155 0.05032 0.05814 0.07325 0.08228 0.09347 0.10436 0.10798 0.10852 0.10863 0.10906 0.11499 0.11646 0.11803 0.12098 0.12135 0.12222 0.12569 0.12686 0.14103 0.15154 0.16789 0.17426 0.18034 0.18638 0.18776 0.19255 0.19282 0.19944 0.21139 0.21484 0.21748 0.22763 0.23196 0.23580 0.24675 0.25323 0.27595 0.28236 0.30063 0.30121 0.31159 0.31709 0.33296 0.34153 0.34717 0.35052 0.35334 0.35712 0.35767 0.35850 0.36008 0.36069 0.36089 0.36320 0.36476 0.36857 0.36924 0.37004 0.37271 0.40176 0.41142 0.41586 0.42200 0.43350 0.44350 0.46220 0.46694 0.46862 0.47116 0.49672 0.50376 0.51300 0.55267 Angle between quadratic step and forces= 76.53 degrees. 1 2 0.00009212 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34345 2.57943 2.72734 2.71324 2.56915 2.75622 2.54272 2.49755 2.50500 2.57276 2.80340 2.87156 2.83463 2.81852 2.05656 2.05714 2.05824 2.64374 2.63778 2.64108 2.64122 2.62977 2.04812 2.63522 2.04605 2.62678 2.63177 2.04731 2.61869 2.04684 2.61426 2.04705 2.03864 2.63413 2.04646 2.63424 2.04829 2.04840 2.03989 2.12635 1.91295 2.24061 1.79287 1.79674 1.98781 2.01610 2.08088 2.08812 2.03130 2.05007 1.98512 2.16011 2.01655 2.00781 1.93900 1.88999 1.87855 1.92629 1.93181 1.89673 2.09325 2.10428 2.08561 2.10770 2.11674 2.05867 2.10540 2.09891 2.07888 2.10483 2.08937 2.08898 2.08174 2.07199 2.12939 2.10973 2.06998 2.10348 2.06295 2.12308 2.09715 2.06338 2.12259 2.09722 1.92196 2.14266 2.21857 2.07751 2.09597 2.10970 2.09477 2.09070 2.09772 2.06834 2.07065 2.14419 2.09630 2.08430 2.10258 2.00021 2.12672 2.15624 -3.07021 -0.00873 1.69735 -2.46771 -0.42016 -1.34792 0.77020 2.81775 0.00963 -3.13353 3.06438 -0.07878 0.00523 -3.13071 -0.00594 3.13730 0.00028 3.13612 0.04540 2.69989 -2.65497 -0.00047 1.38511 -0.71160 -2.81208 2.54160 0.44489 -1.65559 -1.02719 -3.12391 1.05880 2.87536 -0.27670 1.70523 -1.44682 -1.00729 2.12384 2.86594 -0.28982 1.64853 -1.50723 -1.00815 2.11928 3.13684 -0.00490 0.00560 -3.13614 -3.13196 0.00716 -0.00079 3.13833 -0.02823 3.12581 3.12707 -0.00208 -3.12476 0.01671 0.00305 -3.13866 -0.00634 3.13738 3.13539 -0.00407 -0.00305 3.13641 3.14102 -0.00271 -3.12921 0.00754 0.00000 3.13675 -0.00198 3.13848 3.13974 -0.00300 -3.13808 0.00240 0.00142 -3.14129 -3.14044 0.00226 0.00325 -3.13723 0.00115 -3.14148 -3.13556 0.00499 -0.00018 -3.14072 -3.14063 0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00001 3.34345 2.57944 2.72731 2.71326 2.56913 2.75622 2.54272 2.49755 2.50500 2.57276 2.80341 2.87156 2.83464 2.81851 2.05656 2.05714 2.05824 2.64374 2.63778 2.64108 2.64123 2.62977 2.04812 2.63522 2.04605 2.62679 2.63176 2.04731 2.61869 2.04684 2.61426 2.04705 2.03864 2.63413 2.04646 2.63424 2.04829 2.04840 2.03989 2.12635 1.91295 2.24061 1.79287 1.79674 1.98782 2.01610 2.08087 2.08810 2.03131 2.05006 1.98511 2.16012 2.01654 2.00782 1.93901 1.88999 1.87854 1.92628 1.93181 1.89672 2.09326 2.10427 2.08560 2.10769 2.11675 2.05866 2.10540 2.09891 2.07888 2.10483 2.08937 2.08898 2.08174 2.07199 2.12940 2.10973 2.06998 2.10348 2.06295 2.12308 2.09715 2.06338 2.12258 2.09722 1.92195 2.14266 2.21857 2.07750 2.09597 2.10970 2.09477 2.09070 2.09772 2.06834 2.07065 2.14419 2.09630 2.08431 2.10258 2.00021 2.12672 2.15624 -3.07022 -0.00873 1.69738 -2.46768 -0.42014 -1.34791 0.77021 2.81775 0.00963 -3.13354 3.06440 -0.07877 0.00523 -3.13071 -0.00595 3.13731 0.00029 3.13612 0.04536 2.69989 -2.65497 -0.00044 1.38515 -0.71157 -2.81203 2.54166 0.44494 -1.65552 -1.02717 -3.12389 1.05883 2.87545 -0.27659 1.70531 -1.44673 -1.00718 2.12397 2.86593 -0.28984 1.64853 -1.50724 -1.00818 2.11924 3.13685 -0.00488 0.00559 -3.13614 -3.13198 0.00714 -0.00079 3.13833 -0.02825 3.12579 3.12706 -0.00208 -3.12475 0.01672 0.00305 -3.13866 -0.00634 3.13738 3.13540 -0.00407 -0.00305 3.13641 3.14102 -0.00271 -3.12920 0.00755 0.00001 3.13676 -0.00197 3.13848 3.13974 -0.00299 -3.13808 0.00240 0.00142 -3.14129 -3.14045 0.00226 0.00325 -3.13723 0.00115 -3.14148 -3.13556 0.00500 -0.00018 -3.14073 -3.14063 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000492 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.831908e-10 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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7693 1.365 1.4432 1.4358 1.3595 1.4585 1.3455 1.3216 1.3256 1.3614 1.4835 1.5196 1.5 1.4915 1.0883 1.0886 1.0892 1.399 1.3959 1.3976 1.3977 1.3916 1.0838 1.3945 1.0827 1.39 1.3927 1.0834 1.3858 1.0831 1.3834 1.0833 1.0788 1.3939 1.0829 1.394 1.0839 1.084 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.8309 109.6038 128.3774 102.7239 102.9455 113.8932 115.5141 119.2254 119.6405 116.385 117.4601 113.7389 123.7651 115.5395 115.0389 111.0964 108.2885 107.6327 110.3682 110.6844 108.6746 119.9346 120.5661 119.4966 120.7621 121.2803 117.9529 120.6304 120.2586 119.1111 120.5977 119.7122 119.69 119.2747 118.7163 122.0053 120.8786 118.601 120.5204 118.1984 121.6437 120.1578 118.223 121.6152 120.1616 110.1202 122.7653 127.1145 119.0324 120.0901 120.877 120.0214 119.788 120.1905 118.5074 118.6397 122.8529 120.1093 119.4217 120.469 114.6038 121.8521 123.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -175.9099 -0.5001 97.2512 -141.3893 -24.0733 -77.2303 44.1292 161.4452 0.5517 -179.5381 175.5761 -4.5138 0.2996 -179.3766 -0.3406 179.7542 0.0163 179.6863 2.6012 154.6925 -152.1185 -0.0272 79.3612 -40.7719 -161.1202 145.6232 25.4901 -94.8582 -58.8537 -178.9868 60.6649 164.746 -15.8537 97.7027 -82.8969 -57.7134 121.6869 164.2064 -16.6053 94.4536 -86.3581 -57.7627 121.4256 179.7274 -0.2806 0.3207 -179.6873 -179.448 0.4101 -0.0451 179.813 -1.6175 179.0956 179.1679 -0.119 -179.0356 0.9577 0.1749 -179.8319 -0.3631 179.7588 179.6448 -0.2333 -0.175 179.7028 179.9669 -0.1552 -179.2905 0.4318 0.0002 179.7226 -0.1133 179.8214 179.8936 -0.1717 -179.7988 0.1376 0.0812 -179.9824 -179.9341 0.1296 0.1862 -179.7501 0.0658 -179.9938 -179.6543 0.2861 -0.0102 -179.95 -179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 615 A 592 A 592 949 615 85 85 1987.2637454033 36 36 36 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 -0.0393276302 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.417656 0.000000 4.439586 6.386770 0.000000 5.609897 6.375163 3.137219 0.000000 6.273124 5.880844 4.255850 1.359533 0.000000 7.758750 7.099088 4.518856 2.189706 2.258003 0.000000 3.744823 5.624225 1.443244 2.455986 3.342094 4.306639 0.000000 3.037189 6.493680 1.435785 3.755328 4.775338 5.554878 1.483498 0.000000 4.182833 6.436876 2.483663 1.458531 2.463186 3.608689 1.519563 2.590582 0.000000 4.331984 4.124251 2.489579 3.019307 3.359592 4.571989 1.500021 2.579124 2.566136 0.000000 2.738970 7.884469 2.502207 4.369358 5.501149 6.234316 2.623900 1.491498 3.056149 3.927293 0.000000 4.216664 3.625885 3.763580 3.628508 3.552080 5.282063 2.510312 3.485242 3.133119 1.399005 4.635279 0.000000 5.498410 3.628110 2.854237 3.730193 3.998610 4.696383 2.515553 3.374633 3.652465 1.395852 4.839868 2.414255 0.000000 1.769277 8.335910 3.773302 5.209149 6.180863 7.244054 3.518423 2.512014 3.774388 4.627394 1.397601 4.969877 5.713373 0.000000 4.028741 8.957033 2.902337 4.696052 5.978128 6.263705 3.465932 2.518499 3.622030 4.898733 1.397673 5.777978 5.649204 2.395426 0.000000 5.303827 2.364108 4.902652 4.690611 4.321270 6.007218 3.794296 4.722726 4.444446 2.424390 5.951408 1.391615 2.795370 6.249578 7.108810 0.000000 6.381445 2.363710 4.242198 4.769003 4.694998 5.492421 3.799687 4.644701 4.827814 2.423759 6.116864 2.794545 1.394499 6.863697 7.007103 2.431888 0.000000 6.640648 7.067884 3.369049 1.345549 2.210511 1.325591 3.245292 4.366223 2.524805 3.859186 4.943723 4.721867 4.188877 5.990569 4.938761 5.687558 5.248616 0.000000 2.725039 9.700486 4.929650 6.167865 7.170357 8.144691 4.781095 3.800893 4.782348 5.971993 2.438185 6.278858 7.068130 1.390034 2.790028 7.567443 8.242567 6.872866 0.000000 4.536984 10.243182 4.289176 5.734584 6.993089 7.277209 4.738278 3.799228 4.657893 6.183955 2.427136 6.939401 7.014126 2.767820 1.392671 8.295835 8.362295 5.967611 2.415723 0.000000 6.265701 1.364976 5.056993 5.142367 4.807332 6.072034 4.259257 5.161980 5.112285 2.759275 6.552000 2.383144 2.383918 7.057744 7.605956 1.385752 1.383409 5.880865 8.425898 8.893081 0.000000 4.022638 10.575918 5.130958 6.393095 7.532132 8.154522 5.278938 4.298799 5.154159 6.638327 2.807436 7.153289 7.629581 2.399138 2.413570 8.495934 8.907186 6.857381 1.393923 1.393979 9.254810 0.000000 7.499507 6.364672 4.891882 2.094418 1.321645 1.361447 4.277013 5.689330 3.498618 4.253773 6.446721 4.618535 4.537296 7.272848 6.734038 5.206861 5.130630 2.102221 8.234298 7.757093 5.415396 8.449261 0.000000 2.970706 6.149138 2.122240 4.623285 5.505478 6.365454 2.185688 1.088284 3.512580 2.713685 2.186982 3.504386 3.309639 2.874670 3.286009 4.552217 4.407503 5.255364 4.197325 4.486436 4.895582 4.850960 6.428828 0.000000 4.239209 7.480267 2.628381 2.075770 3.256454 3.977283 2.155363 2.685377 1.088592 3.488406 2.632515 4.134780 4.503360 3.399941 2.859511 5.481706 5.767868 2.749861 4.182895 3.747121 6.139908 4.323708 4.129338 3.743237 0.000000 3.866271 6.374017 3.393870 2.067853 2.549464 4.228231 2.159762 3.138052 1.089171 2.848128 3.474329 2.898782 4.123999 3.802858 4.239973 4.187502 5.119139 3.339245 4.761146 5.116237 5.109192 5.340126 3.793363 3.923051 1.769353 0.000000 3.624983 4.499550 4.116022 3.697669 3.627421 5.588669 2.718126 3.571594 2.969563 2.158697 4.425947 1.083817 3.399527 4.504233 5.620424 2.139813 3.878335 4.948650 5.714878 6.635146 3.365257 6.675116 4.856606 3.711588 3.882581 2.391840 0.000000 5.934941 4.506498 2.485628 3.868234 4.374128 4.561382 2.718105 3.368018 3.877612 2.149151 4.791049 3.395366 1.082723 5.859210 5.373342 3.878091 2.147696 3.999442 7.161923 6.764787 3.368346 7.547241 4.716541 3.370075 4.546521 4.580454 4.294984 0.000000 4.877966 8.880767 2.531077 4.469280 5.810261 5.730315 3.454360 2.710164 3.670354 4.854951 2.139386 5.926740 5.385220 3.374855 1.083392 7.209818 6.771372 4.434119 3.873389 2.155400 7.536423 3.398804 6.382318 3.505643 2.952578 4.504009 5.938568 4.926879 0.000000 5.634174 2.594729 5.875084 5.430222 4.902769 6.769971 4.674691 5.557781 5.159391 3.415055 6.670606 2.165958 3.878289 6.783147 7.887605 1.083143 3.404254 6.513525 8.039632 8.997645 2.145142 9.064464 5.825671 5.369366 6.185635 4.704926 2.487278 4.961005 8.082110 0.000000 7.344464 2.595112 4.886244 5.546825 5.471880 5.946779 4.681919 5.441220 5.732793 3.414001 6.929596 3.877565 2.168365 7.759278 7.725632 3.404750 1.083253 5.825672 9.134937 9.105363 2.143165 9.735315 5.701815 5.153681 6.626882 6.115014 4.961288 2.498700 7.383687 4.283636 0.000000 6.681470 7.724379 3.074108 2.132021 3.236909 2.155649 3.381703 4.186832 2.845866 4.258100 4.609506 5.302102 4.518973 5.782138 4.340896 6.352593 5.709747 1.078804 6.576553 5.338726 6.492458 6.379180 3.160526 5.114044 2.726604 3.821632 5.533573 4.108564 3.677540 7.241529 6.225065 0.000000 2.850151 10.168952 5.880621 6.951383 7.844251 8.995358 5.581750 4.659725 5.545024 6.651094 3.413537 6.766301 7.809899 2.148107 3.872886 7.990818 8.901928 7.758344 1.082938 3.402458 8.947725 2.159896 8.974859 4.937198 5.023743 5.344619 6.090884 8.003116 4.956208 8.338286 9.831171 7.539491 0.000000 5.620887 11.086444 4.915558 6.267475 7.565413 7.567995 5.526249 4.665186 5.363441 6.997585 3.405147 7.841044 7.733098 3.851718 2.148076 9.198341 9.109041 6.296074 3.398820 1.083908 9.729812 2.153526 8.194823 5.377637 4.378553 5.909654 7.581144 7.372498 2.481356 9.938851 9.792701 5.541336 4.301236 0.000000 4.870343 11.628682 6.189163 7.315163 8.436691 9.022957 6.339363 5.382722 6.118593 7.703168 3.891390 8.174858 8.709828 3.380642 3.398796 9.516608 9.986853 7.745233 2.145337 2.156514 10.312416 1.083965 9.335084 5.914614 5.240526 6.251169 7.641287 8.620992 4.299641 10.044312 10.818883 7.242575 2.482211 2.488702 0.000000 8.355498 6.443749 5.895148 3.135372 2.101851 2.154744 5.224875 6.671843 4.486590 4.998353 7.474404 5.182607 5.179323 8.249338 7.804908 5.537260 5.529452 3.144454 9.219527 8.819870 5.681977 9.477370 1.079465 7.352188 5.160560 4.642840 5.439876 5.433931 7.460293 6.034964 6.018569 4.174462 9.917005 9.259173 10.352090 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3128,-2.4169,-1.0258;4.9988,-2.5848,.2123;-.3785,.5427,1.6592;.8731,2.189,-.6998;1.9629,2.1476,-1.5117;2.1054,3.8911,-.084;.0703,.121,.354;-1.1032,-.5105,1.0057;-.154,1.1541,-.7375;1.3827,-.6048,.3253;-2.5162,-.2341,.6162;1.7554,-1.3288,-.8123;2.2454,-.5552,1.4216;-3.1802,-1.058,-.2968;-3.2222,.8417,1.1618;2.9721,-2.0028,-.8567;3.4707,-1.2203,1.3913;.9803,3.2292,.147;-4.5022,-.8353,-.664;-4.5477,1.0803,.8071;3.8021,-1.9295,.2506;-5.1872,.2424,-.105;2.668,3.1892,-1.1059;-.928,-1.4949,1.4354;-1.1245,1.6314,-.6138;-.1172,.6885,-1.7214;1.0974,-1.3714,-1.6724;1.9618,.0065,2.3026;-2.7168,1.4888,1.8685;3.2754,-2.5713,-1.7273;4.1547,-1.189,2.2306;.2327,3.4558,.8909;-4.9852,-1.4908,-1.378;-5.0793,1.9181,1.2433;-6.2184,.4218,-.3868;3.6102,3.4521,-1.5624; 0.3442087 0.1674416 0.1293048 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= 592 RedAO= T EigKep= 1.12D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.50D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45871935559 -1455.45871936 1 1.450326183413e+03 -7.388739712055e+03 2.495734050954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.81D+02 6.91D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 4.63D+01 8.20D-01. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 3.50D-01 6.90D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 2.01D-03 3.81D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 5.17D-06 1.62D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 1.00D-08 6.01D-06. 50 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 1.55D-11 2.73D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 2.17D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 700 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.040 -27.622 285.315 4.763 52.628 267.792 395.935 -33.299 327.873 8.482 73.206 326.468 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118139.700S 2021-07-11T17:34:57.000 -101.56336 -24.69517 -19.15827 -14.40813 -14.34632 -14.31486 -10.26444 -10.25921 -10.24968 -10.24790 -10.24279 -10.22942 -10.22367 -10.20716 -10.19511 -10.19259 -10.18936 -10.18924 -10.18827 -10.18743 -10.18660 -10.18599 -10.18557 -9.47809 -7.24249 -7.23306 -7.23264 -1.23108 -1.10210 -1.08914 -0.91567 -0.90518 -0.87709 -0.85427 -0.84721 -0.78809 -0.78488 -0.76615 -0.74820 -0.74486 -0.68926 -0.65812 -0.63705 -0.63447 -0.61878 -0.61354 -0.60450 -0.58331 -0.55617 -0.54866 -0.53371 -0.51890 -0.50680 -0.49775 -0.48742 -0.47568 -0.47481 -0.46872 -0.45822 -0.45247 -0.44328 -0.43877 -0.43667 -0.43474 -0.42455 -0.41427 -0.40791 -0.40154 -0.38534 -0.37922 -0.36864 -0.36818 -0.35762 -0.34667 -0.34625 -0.33748 -0.32509 -0.31026 -0.29774 -0.29434 -0.27857 -0.27127 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2.63946 2.65907 2.66949 2.67834 2.68910 2.70076 2.70526 2.71638 2.72907 2.73610 2.73732 2.74511 2.75842 2.76796 2.77272 2.78036 2.78464 2.79754 2.80220 2.80405 2.81376 2.81547 2.82715 2.83572 2.84313 2.85862 2.86043 2.87125 2.87414 2.89565 2.90244 2.91876 2.93286 2.93867 2.95134 2.96216 2.98206 2.99171 3.00543 3.01709 3.05366 3.09810 3.10801 3.11346 3.12375 3.13300 3.15301 3.18168 3.18275 3.21088 3.21863 3.23046 3.25984 3.29479 3.33503 3.36114 3.38722 3.41393 3.41964 3.49724 3.52356 3.52855 3.54363 3.56540 3.58027 3.61354 3.66983 3.67486 3.68399 3.68579 3.74670 3.77765 3.78276 3.81529 3.84225 3.85787 3.87118 3.88671 3.93369 3.96775 3.97090 3.99206 4.01206 4.03403 4.07630 4.10675 4.14167 4.15564 4.16014 4.19497 4.21091 4.32351 4.46659 4.60233 4.64530 4.80889 4.83516 4.84505 4.86291 5.09067 5.20021 5.44341 5.55928 5.64285 6.33128 6.43834 6.72248 9.81452 23.53518 23.61284 23.80594 23.86843 23.90434 23.91729 23.93848 23.94534 23.95066 23.97099 23.97666 24.05769 24.07456 24.08446 24.10004 24.17491 24.18682 25.92882 26.29354 26.75103 35.47622 35.53523 35.67814 49.96839 66.79335 215.81331 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.424386 -0.210723 -0.056818 0.084049 -0.116292 -0.260701 0.576774 -0.976732 -0.971473 1.097287 0.866538 -1.078938 -0.058518 -0.315940 -0.162549 -0.097558 -0.034552 0.039936 -0.311102 -0.250172 -0.333604 -0.190532 -0.071884 0.231157 0.227314 0.218970 0.168081 0.172885 0.166711 0.171949 0.171701 0.190421 0.179724 0.166780 0.170243 0.173184 -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 O N N N C C C C C C C C C C C C C C C C C 0.424386 -0.210723 -0.056818 0.084049 -0.116292 -0.260701 0.576774 -0.745576 -0.525189 1.097287 0.866538 -0.910857 0.114367 -0.315940 0.004162 0.074390 0.137148 0.230357 -0.131377 -0.083392 -0.333604 -0.020289 0.101300 0.00000 -2.74717387e+00 -3.45695076e-01 -6.59034963e-02 3.66040022e+02 -2.76224899e+01 2.85315378e+02 4.76340752e+00 5.26284277e+01 2.67791595e+02 -15.6765 -8.2879 -0.0023 -0.0013 0.0013 8.1392 13.7248 16.5955 25.4314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2398 14.9306 25.1847 38.0482 49.6000 51.6708 68.8236 105.3324 147.1230 170.3317 182.4713 207.6877 243.6410 267.0850 309.7238 348.7223 376.9018 403.1166 422.9015 426.2094 429.2328 459.3781 469.5131 499.6126 513.2332 558.8859 589.4738 629.9528 643.7341 650.6130 681.1372 691.5531 702.0235 734.5992 735.6317 760.1874 770.2789 817.4195 827.8867 832.4351 856.9606 861.8028 872.3225 886.2936 902.1831 944.0149 949.5093 970.9695 971.6331 973.7552 984.8178 1006.6677 1020.7873 1030.6748 1042.3302 1046.1699 1067.3077 1123.6501 1135.8271 1140.6447 1146.3250 1174.0799 1183.0545 1184.2508 1215.1188 1223.0221 1224.0111 1276.6733 1284.5554 1300.0087 1309.7058 1321.9095 1325.8490 1333.7433 1339.2156 1387.2741 1396.2801 1427.6977 1448.0971 1459.0477 1464.7721 1481.2153 1502.7337 1530.9803 1533.8068 1605.3443 1632.5483 1635.5154 1641.4094 3102.2897 3117.3169 3156.0779 3175.7951 3184.6706 3187.0842 3192.5929 3196.5185 3202.0491 3202.4615 3205.1003 3247.8289 3260.0179 4.2724 7.1149 8.1687 7.8952 5.5640 5.8660 7.5848 6.4349 5.0923 6.7434 7.8299 7.1714 6.3514 7.0152 7.6319 6.3660 5.5536 3.5637 3.6506 4.2552 3.9080 4.6341 4.7273 4.2405 3.2812 4.0000 4.0297 5.8350 7.1797 4.3912 3.9015 3.7740 6.1034 4.0037 4.9996 1.6122 2.4550 5.3279 1.2770 2.7022 2.4781 3.1277 1.4917 1.5062 1.4179 6.8548 3.1167 1.4717 1.7479 2.8959 1.3599 1.3189 3.9504 2.8735 3.4547 3.9142 2.1879 1.3023 1.5919 1.9882 1.6088 1.4239 2.0250 1.1008 2.4384 2.4380 1.6816 3.0737 1.9723 2.7023 2.3578 1.3886 2.8307 6.8505 2.6920 2.6401 1.4489 2.9856 2.8120 1.8331 2.1404 1.6381 2.6870 3.6607 2.6143 5.7786 6.4529 7.2397 5.8993 1.0596 1.0881 1.1076 1.0873 1.0895 1.0907 1.0893 1.0943 1.0956 1.0972 1.0957 1.0962 1.1002 0.0003 0.0009 0.0031 0.0067 0.0081 0.0092 0.0212 0.0421 0.0649 0.1153 0.1536 0.1823 0.2221 0.2948 0.4314 0.4561 0.4648 0.3412 0.3847 0.4554 0.4242 0.5762 0.6140 0.6236 0.5092 0.7361 0.8250 1.3643 1.7530 1.0952 1.0665 1.0634 1.7723 1.2730 1.5941 0.5489 0.8582 2.0975 0.5157 1.1033 1.0722 1.3687 0.6688 0.6971 0.6799 3.5992 1.6555 0.8175 0.9723 1.6178 0.7771 0.7875 2.4253 1.7985 2.2114 2.5240 1.4685 0.9688 1.2100 1.5241 1.2456 1.1564 1.6699 0.9096 2.1213 2.1486 1.4844 2.9517 1.9175 2.6908 2.3829 1.4296 2.9318 7.1799 2.8446 2.9936 1.6643 3.5855 3.4742 2.2992 2.7058 2.1175 3.5750 5.0553 3.6236 8.7743 10.1329 11.4098 9.3645 6.0085 6.2298 6.5005 6.4612 6.5106 6.5276 6.5418 6.5876 6.6183 6.6300 6.6317 6.8127 6.8893 0.2043 1.4308 0.4519 0.1230 0.7562 1.6245 2.3092 2.7246 0.2723 2.8039 0.5468 0.8048 0.1014 1.7984 1.4234 0.6824 2.0729 13.2436 3.2991 3.6183 1.4811 1.3733 7.8364 6.6536 15.5628 58.6427 50.6667 13.5151 2.5908 13.5856 30.8845 29.7927 34.1600 13.4633 2.2478 91.0607 50.1105 22.4552 2.1517 37.6630 88.6070 40.0450 18.1750 0.5356 12.7128 14.4122 38.7925 3.3520 11.9048 12.6925 0.3646 0.1340 7.7400 30.4164 81.4664 19.7811 17.1135 10.9811 13.8697 68.3702 2.9919 94.4956 5.6167 0.2561 141.4177 4.4633 43.9385 17.5422 16.2961 77.4008 10.3194 7.4145 12.2253 3.2635 12.4050 31.6685 11.5282 2.8523 18.4532 19.9239 51.0452 16.0138 57.6741 104.5245 145.6979 11.4467 2.5301 13.9959 36.8801 6.7152 6.8047 1.3040 1.6575 4.8975 6.7294 1.3145 5.6953 0.7070 4.9819 1.6311 0.9766 4.4969 -0.03 0.01 -0.03 0.04 0.09 -0.05 -0.01 -0.03 0.00 0.01 -0.03 0.02 0.06 -0.07 0.10 -0.00 -0.03 0.05 -0.01 -0.03 0.00 -0.02 -0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 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Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF #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 epoxiconazole_RS CONF8 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1987.2637454033 36 36 36 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 -0.0393276302 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.417656 0.000000 4.439586 6.386770 0.000000 5.609897 6.375163 3.137219 0.000000 6.273124 5.880844 4.255850 1.359533 0.000000 7.758750 7.099088 4.518856 2.189706 2.258003 0.000000 3.744823 5.624225 1.443244 2.455986 3.342094 4.306639 0.000000 3.037189 6.493680 1.435785 3.755328 4.775338 5.554878 1.483498 0.000000 4.182833 6.436876 2.483663 1.458531 2.463186 3.608689 1.519563 2.590582 0.000000 4.331984 4.124251 2.489579 3.019307 3.359592 4.571989 1.500021 2.579124 2.566136 0.000000 2.738970 7.884469 2.502207 4.369358 5.501149 6.234316 2.623900 1.491498 3.056149 3.927293 0.000000 4.216664 3.625885 3.763580 3.628508 3.552080 5.282063 2.510312 3.485242 3.133119 1.399005 4.635279 0.000000 5.498410 3.628110 2.854237 3.730193 3.998610 4.696383 2.515553 3.374633 3.652465 1.395852 4.839868 2.414255 0.000000 1.769277 8.335910 3.773302 5.209149 6.180863 7.244054 3.518423 2.512014 3.774388 4.627394 1.397601 4.969877 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3.866271 6.374017 3.393870 2.067853 2.549464 4.228231 2.159762 3.138052 1.089171 2.848128 3.474329 2.898782 4.123999 3.802858 4.239973 4.187502 5.119139 3.339245 4.761146 5.116237 5.109192 5.340126 3.793363 3.923051 1.769353 0.000000 3.624983 4.499550 4.116022 3.697669 3.627421 5.588669 2.718126 3.571594 2.969563 2.158697 4.425947 1.083817 3.399527 4.504233 5.620424 2.139813 3.878335 4.948650 5.714878 6.635146 3.365257 6.675116 4.856606 3.711588 3.882581 2.391840 0.000000 5.934941 4.506498 2.485628 3.868234 4.374128 4.561382 2.718105 3.368018 3.877612 2.149151 4.791049 3.395366 1.082723 5.859210 5.373342 3.878091 2.147696 3.999442 7.161923 6.764787 3.368346 7.547241 4.716541 3.370075 4.546521 4.580454 4.294984 0.000000 4.877966 8.880767 2.531077 4.469280 5.810261 5.730315 3.454360 2.710164 3.670354 4.854951 2.139386 5.926740 5.385220 3.374855 1.083392 7.209818 6.771372 4.434119 3.873389 2.155400 7.536423 3.398804 6.382318 3.505643 2.952578 4.504009 5.938568 4.926879 0.000000 5.634174 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3.402458 8.947725 2.159896 8.974859 4.937198 5.023743 5.344619 6.090884 8.003116 4.956208 8.338286 9.831171 7.539491 0.000000 5.620887 11.086444 4.915558 6.267475 7.565413 7.567995 5.526249 4.665186 5.363441 6.997585 3.405147 7.841044 7.733098 3.851718 2.148076 9.198341 9.109041 6.296074 3.398820 1.083908 9.729812 2.153526 8.194823 5.377637 4.378553 5.909654 7.581144 7.372498 2.481356 9.938851 9.792701 5.541336 4.301236 0.000000 4.870343 11.628682 6.189163 7.315163 8.436691 9.022957 6.339363 5.382722 6.118593 7.703168 3.891390 8.174858 8.709828 3.380642 3.398796 9.516608 9.986853 7.745233 2.145337 2.156514 10.312416 1.083965 9.335084 5.914614 5.240526 6.251169 7.641287 8.620992 4.299641 10.044312 10.818883 7.242575 2.482211 2.488702 0.000000 8.355498 6.443749 5.895148 3.135372 2.101851 2.154744 5.224875 6.671843 4.486590 4.998353 7.474404 5.182607 5.179323 8.249338 7.804908 5.537260 5.529452 3.144454 9.219527 8.819870 5.681977 9.477370 1.079465 7.352188 5.160560 4.642840 5.439876 5.433931 7.460293 6.034964 6.018569 4.174462 9.917005 9.259173 10.352090 0.000000 C17H13ClFN3O 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 0 316.65280319999977 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0.3442087 0.1674416 0.1293048 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= 592 RedAO= T EigKep= 1.12D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.50D-07 NBFU= 590 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= 609 609 609 609 609 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45871935553 -1455.45871936 1 1.450326182166e+03 -7.388739712111e+03 2.495734052257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. PT1183.900S 2021-07-11T17:36:17.000 -101.56336 -24.69517 -19.15827 -14.40813 -14.34632 -14.31486 -10.26444 -10.25921 -10.24968 -10.24790 -10.24279 -10.22942 -10.22367 -10.20716 -10.19511 -10.19259 -10.18936 -10.18924 -10.18827 -10.18743 -10.18660 -10.18599 -10.18557 -9.47809 -7.24249 -7.23306 -7.23264 -1.23108 -1.10210 -1.08914 -0.91567 -0.90518 -0.87709 -0.85427 -0.84721 -0.78809 -0.78488 -0.76615 -0.74820 -0.74486 -0.68926 -0.65812 -0.63704 -0.63447 -0.61878 -0.61354 -0.60450 -0.58331 -0.55617 -0.54866 -0.53371 -0.51890 -0.50680 -0.49775 -0.48742 -0.47568 -0.47481 -0.46872 -0.45822 -0.45247 -0.44328 -0.43877 -0.43667 -0.43474 -0.42455 -0.41427 -0.40791 -0.40154 -0.38534 -0.37922 -0.36864 -0.36818 -0.35762 -0.34667 -0.34625 -0.33748 -0.32509 -0.31026 -0.29774 -0.29434 -0.27857 -0.27127 -0.27046 -0.26092 -0.24885 -0.03585 -0.03100 -0.02812 -0.01813 -0.01164 -0.00098 0.00360 0.01349 0.02046 0.02256 0.02639 0.03047 0.03274 0.03666 0.03874 0.04215 0.04943 0.05052 0.05525 0.05912 0.06181 0.06323 0.06701 0.07462 0.07549 0.07898 0.08092 0.08756 0.09272 0.09550 0.10126 0.10293 0.10587 0.10838 0.11472 0.11620 0.11942 0.12194 0.12324 0.12858 0.13277 0.13771 0.13945 0.14037 0.14323 0.14655 0.15064 0.15302 0.15477 0.16012 0.16492 0.16669 0.17210 0.17521 0.17758 0.17833 0.18003 0.18315 0.18538 0.18734 0.19038 0.19432 0.19618 0.19872 0.20260 0.20388 0.20823 0.21092 0.21282 0.21571 0.21633 0.21977 0.22022 0.22223 0.22460 0.22920 0.23307 0.23383 0.23546 0.23721 0.24188 0.24365 0.24646 0.24946 0.25392 0.25663 0.26087 0.26403 0.26633 0.26856 0.27252 0.27620 0.27830 0.27908 0.28189 0.28501 0.28945 0.29457 0.29887 0.30336 0.30856 0.31259 0.31277 0.31571 0.32235 0.32323 0.32582 0.33207 0.33839 0.33895 0.34303 0.34666 0.34882 0.35377 0.35910 0.36223 0.36580 0.37093 0.37289 0.37810 0.38274 0.38735 0.39855 0.40554 0.41466 0.42339 0.43638 0.43827 0.45094 0.45512 0.45620 0.46523 0.46594 0.47983 0.48920 0.50591 0.50870 0.51087 0.52574 0.53032 0.54270 0.54944 0.55804 0.56025 0.56668 0.57094 0.57617 0.58148 0.58877 0.59652 0.60057 0.60462 0.60877 0.61070 0.61447 0.61757 0.62551 0.63309 0.63561 0.64199 0.64727 0.64924 0.65079 0.66041 0.66802 0.67073 0.67360 0.67838 0.68217 0.68851 0.69446 0.70330 0.71013 0.71384 0.72284 0.72415 0.72748 0.73097 0.73682 0.73924 0.74054 0.74635 0.75673 0.76159 0.77229 0.77696 0.78364 0.79277 0.80256 0.80663 0.81714 0.83026 0.83520 0.84318 0.84628 0.84911 0.85806 0.86538 0.87015 0.87573 0.87871 0.88922 0.89225 0.89613 0.89915 0.90181 0.90963 0.91190 0.92136 0.92743 0.93633 0.94742 0.95738 0.95869 0.96742 0.97498 0.98190 0.99020 0.99313 1.00788 1.00854 1.01652 1.01936 1.02576 1.03806 1.04287 1.04520 1.05139 1.06628 1.07978 1.08917 1.09429 1.09933 1.10537 1.12058 1.12851 1.13682 1.15187 1.16271 1.17269 1.20090 1.20199 1.20959 1.22708 1.23486 1.24743 1.27181 1.28398 1.29753 1.30606 1.31415 1.32120 1.33084 1.34671 1.36717 1.37793 1.38629 1.39816 1.41667 1.42088 1.43666 1.44338 1.45162 1.46682 1.48726 1.49391 1.49788 1.51145 1.51336 1.52681 1.53350 1.54334 1.54895 1.56539 1.56802 1.57625 1.58403 1.58831 1.60295 1.61308 1.61973 1.62531 1.64874 1.65207 1.66222 1.67022 1.68196 1.68905 1.69274 1.70437 1.71493 1.72522 1.73580 1.73832 1.74088 1.74567 1.75650 1.76179 1.77487 1.78861 1.79986 1.80231 1.81001 1.82955 1.83999 1.85694 1.86245 1.87048 1.87368 1.88249 1.90426 1.90602 1.91677 1.92080 1.92383 1.93394 1.94020 1.95637 1.95995 1.96587 1.97149 1.97845 1.98853 2.00168 2.01634 2.02322 2.03015 2.03934 2.04937 2.05327 2.06763 2.07334 2.08519 2.09688 2.11789 2.12399 2.17038 2.17187 2.20282 2.21258 2.24545 2.26934 2.28395 2.29615 2.29899 2.31374 2.31958 2.32843 2.33535 2.33990 2.35933 2.36999 2.38813 2.39512 2.41290 2.41807 2.43151 2.43978 2.44802 2.45021 2.46923 2.48703 2.54998 2.55879 2.56209 2.58018 2.59542 2.60643 2.61599 2.62651 2.63650 2.63946 2.65907 2.66949 2.67834 2.68910 2.70076 2.70526 2.71638 2.72907 2.73610 2.73732 2.74511 2.75842 2.76796 2.77272 2.78036 2.78464 2.79754 2.80220 2.80405 2.81376 2.81547 2.82715 2.83572 2.84313 2.85862 2.86043 2.87125 2.87414 2.89565 2.90244 2.91876 2.93286 2.93867 2.95134 2.96216 2.98206 2.99171 3.00543 3.01709 3.05366 3.09810 3.10801 3.11346 3.12375 3.13300 3.15301 3.18168 3.18275 3.21088 3.21863 3.23046 3.25984 3.29479 3.33503 3.36114 3.38722 3.41393 3.41964 3.49724 3.52356 3.52855 3.54363 3.56540 3.58027 3.61354 3.66983 3.67486 3.68399 3.68579 3.74670 3.77765 3.78276 3.81529 3.84225 3.85787 3.87118 3.88671 3.93369 3.96775 3.97090 3.99206 4.01206 4.03403 4.07630 4.10675 4.14167 4.15564 4.16014 4.19497 4.21091 4.32351 4.46659 4.60233 4.64530 4.80889 4.83516 4.84505 4.86291 5.09067 5.20021 5.44341 5.55928 5.64285 6.33128 6.43834 6.72248 9.81452 23.53518 23.61284 23.80594 23.86843 23.90434 23.91729 23.93848 23.94534 23.95066 23.97099 23.97666 24.05769 24.07456 24.08446 24.10004 24.17491 24.18682 25.92882 26.29354 26.75103 35.47622 35.53523 35.67814 49.96839 66.79335 215.81331 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.424386 -0.210723 -0.056818 0.084049 -0.116292 -0.260701 0.576774 -0.976733 -0.971473 1.097287 0.866538 -1.078938 -0.058518 -0.315940 -0.162549 -0.097558 -0.034552 0.039936 -0.311102 -0.250172 -0.333604 -0.190532 -0.071884 0.231157 0.227314 0.218970 0.168081 0.172885 0.166711 0.171949 0.171701 0.190421 0.179724 0.166780 0.170243 0.173184 -0.00000 -6.9826 -0.8787 -0.1675 7.0397 -135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032 7.5839 -13.4616 5.8777 -9.7449 1.7573 2.9032 -153.6002 -74.5491 5.1698 -56.2035 39.5011 -10.3805 21.6836 -16.3295 -8.3935 -12.9539 -6605.4002 -3513.3535 -912.9294 80.6486 100.3972 -246.4622 10.6733 50.9062 31.0860 -1823.4114 -1242.0528 -629.6794 32.7105 -93.6567 -50.6446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-11T00:00:00.000 0 Wavefunction epoxiconazole_RS CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4587194 RMSD=5.997e-09 Dipole=-2.2517492,1.2015345,1.0755255 Quadrupole=8.1714544,-2.752452,-5.4190024,-1.9591475,-1.8235577,-8.6812713 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1786885722 1.1548632753 3.0998397553 0 5.5157571078 -0.7224416163 0.5149329648 0 -0.2771691181 1.3116439341 -1.2444215981 0 -0.3994855784 -1.8026083219 -1.603047674 0 0.4047213627 -2.8851023118 -1.4304549525 0 0.0361767898 -2.5151118746 -3.6272383467 0 0.0394291402 0.2469264145 -0.3229576561 0 -0.5687902073 1.5159557052 0.1465104011 0 -0.838562102 -0.9834640471 -0.4789810103 0 1.5019175949 -0.0015979481 -0.1006347037 0 -2.0019728436 1.6541435489 0.5356870712 0 1.9213371669 -0.7723765213 0.9889536724 0 2.4522638389 0.5198322503 -0.9800417079 0 -2.3956930847 1.5266673042 1.8706117324 0 -2.9886579226 1.930652684 -0.4148318324 0 3.2740665644 -1.0167552044 1.2057382378 0 3.8113356645 0.2796168187 -0.7804240385 0 -0.6010263529 -1.5948605016 -2.9170969152 0 -3.7211309876 1.6688159021 2.264567754 0 -4.3216627225 2.0776920192 -0.0393199348 0 4.1875332307 -0.4831646293 0.3106576187 0 -4.6876179128 1.9469772423 1.2993987016 0 0.6344822497 -3.2778450149 -2.6713052822 0 0.1111831957 2.2079027664 0.6396707792 0 -1.872774285 -0.6913868664 -0.6525593557 0 -0.7964904121 -1.6021651182 0.416414519 0 1.1937008581 -1.1875048535 1.6766108863 0 2.1313519586 1.1142926618 -1.8261634971 0 -2.6955044765 2.028879793 -1.4531721259 0 3.617210594 -1.6078681862 2.0459982151 0 4.5624642679 0.6721490847 -1.4550810822 0 -1.2038150799 -0.783539214 -3.2942204727 0 -3.9923760753 1.5592240529 3.3072422552 0 -5.0719802683 2.2948643964 -0.7907957482 0 -5.7231139057 2.0591873994 1.5996262521 0 1.2454982595 -4.1399164629 -2.8920685298 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1787,1.1549,3.0998;5.5158,-.7224,.5149;-.2772,1.3116,-1.2444;-.3995,-1.8026,-1.603;.4047,-2.8851,-1.4305;.0362,-2.5151,-3.6272;.0394,.2469,-.323;-.5688,1.516,.1465;-.8386,-.9835,-.479;1.5019,-.0016,-.1006;-2.002,1.6541,.5357;1.9213,-.7724,.989;2.4523,.5198,-.98;-2.3957,1.5267,1.8706;-2.9887,1.9307,-.4148;3.2741,-1.0168,1.2057;3.8113,.2796,-.7804;-.601,-1.5949,-2.9171;-3.7211,1.6688,2.2646;-4.3217,2.0777,-.0393;4.1875,-.4832,.3107;-4.6876,1.947,1.2994;.6345,-3.2778,-2.6713;.1112,2.2079,.6397;-1.8728,-.6914,-.6526;-.7965,-1.6022,.4164;1.1937,-1.1875,1.6766;2.1314,1.1143,-1.8262;-2.6955,2.0289,-1.4532;3.6172,-1.6079,2.046;4.5625,.6721,-1.4551;-1.2038,-.7835,-3.2942;-3.9924,1.5592,3.3072;-5.072,2.2949,-.7908;-5.7231,2.0592,1.5996;1.2455,-4.1399,-2.8921; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF #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 epoxiconazole_RS CONF8 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1987.2637454033 36 36 36 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 -0.0393276302 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.417656 0.000000 4.439586 6.386770 0.000000 5.609897 6.375163 3.137219 0.000000 6.273124 5.880844 4.255850 1.359533 0.000000 7.758750 7.099088 4.518856 2.189706 2.258003 0.000000 3.744823 5.624225 1.443244 2.455986 3.342094 4.306639 0.000000 3.037189 6.493680 1.435785 3.755328 4.775338 5.554878 1.483498 0.000000 4.182833 6.436876 2.483663 1.458531 2.463186 3.608689 1.519563 2.590582 0.000000 4.331984 4.124251 2.489579 3.019307 3.359592 4.571989 1.500021 2.579124 2.566136 0.000000 2.738970 7.884469 2.502207 4.369358 5.501149 6.234316 2.623900 1.491498 3.056149 3.927293 0.000000 4.216664 3.625885 3.763580 3.628508 3.552080 5.282063 2.510312 3.485242 3.133119 1.399005 4.635279 0.000000 5.498410 3.628110 2.854237 3.730193 3.998610 4.696383 2.515553 3.374633 3.652465 1.395852 4.839868 2.414255 0.000000 1.769277 8.335910 3.773302 5.209149 6.180863 7.244054 3.518423 2.512014 3.774388 4.627394 1.397601 4.969877 5.713373 0.000000 4.028741 8.957033 2.902337 4.696052 5.978128 6.263705 3.465932 2.518499 3.622030 4.898733 1.397673 5.777978 5.649204 2.395426 0.000000 5.303827 2.364108 4.902652 4.690611 4.321270 6.007218 3.794296 4.722726 4.444446 2.424390 5.951408 1.391615 2.795370 6.249578 7.108810 0.000000 6.381445 2.363710 4.242198 4.769003 4.694998 5.492421 3.799687 4.644701 4.827814 2.423759 6.116864 2.794545 1.394499 6.863697 7.007103 2.431888 0.000000 6.640648 7.067884 3.369049 1.345549 2.210511 1.325591 3.245292 4.366223 2.524805 3.859186 4.943723 4.721867 4.188877 5.990569 4.938761 5.687558 5.248616 0.000000 2.725039 9.700486 4.929650 6.167865 7.170357 8.144691 4.781095 3.800893 4.782348 5.971993 2.438185 6.278858 7.068130 1.390034 2.790028 7.567443 8.242567 6.872866 0.000000 4.536984 10.243182 4.289176 5.734584 6.993089 7.277209 4.738278 3.799228 4.657893 6.183955 2.427136 6.939401 7.014126 2.767820 1.392671 8.295835 8.362295 5.967611 2.415723 0.000000 6.265701 1.364976 5.056993 5.142367 4.807332 6.072034 4.259257 5.161980 5.112285 2.759275 6.552000 2.383144 2.383918 7.057744 7.605956 1.385752 1.383409 5.880865 8.425898 8.893081 0.000000 4.022638 10.575918 5.130958 6.393095 7.532132 8.154522 5.278938 4.298799 5.154159 6.638327 2.807436 7.153289 7.629581 2.399138 2.413570 8.495934 8.907186 6.857381 1.393923 1.393979 9.254810 0.000000 7.499507 6.364672 4.891882 2.094418 1.321645 1.361447 4.277013 5.689330 3.498618 4.253773 6.446721 4.618535 4.537296 7.272848 6.734038 5.206861 5.130630 2.102221 8.234298 7.757093 5.415396 8.449261 0.000000 2.970706 6.149138 2.122240 4.623285 5.505478 6.365454 2.185688 1.088284 3.512580 2.713685 2.186982 3.504386 3.309639 2.874670 3.286009 4.552217 4.407503 5.255364 4.197325 4.486436 4.895582 4.850960 6.428828 0.000000 4.239209 7.480267 2.628381 2.075770 3.256454 3.977283 2.155363 2.685377 1.088592 3.488406 2.632515 4.134780 4.503360 3.399941 2.859511 5.481706 5.767868 2.749861 4.182895 3.747121 6.139908 4.323708 4.129338 3.743237 0.000000 3.866271 6.374017 3.393870 2.067853 2.549464 4.228231 2.159762 3.138052 1.089171 2.848128 3.474329 2.898782 4.123999 3.802858 4.239973 4.187502 5.119139 3.339245 4.761146 5.116237 5.109192 5.340126 3.793363 3.923051 1.769353 0.000000 3.624983 4.499550 4.116022 3.697669 3.627421 5.588669 2.718126 3.571594 2.969563 2.158697 4.425947 1.083817 3.399527 4.504233 5.620424 2.139813 3.878335 4.948650 5.714878 6.635146 3.365257 6.675116 4.856606 3.711588 3.882581 2.391840 0.000000 5.934941 4.506498 2.485628 3.868234 4.374128 4.561382 2.718105 3.368018 3.877612 2.149151 4.791049 3.395366 1.082723 5.859210 5.373342 3.878091 2.147696 3.999442 7.161923 6.764787 3.368346 7.547241 4.716541 3.370075 4.546521 4.580454 4.294984 0.000000 4.877966 8.880767 2.531077 4.469280 5.810261 5.730315 3.454360 2.710164 3.670354 4.854951 2.139386 5.926740 5.385220 3.374855 1.083392 7.209818 6.771372 4.434119 3.873389 2.155400 7.536423 3.398804 6.382318 3.505643 2.952578 4.504009 5.938568 4.926879 0.000000 5.634174 2.594729 5.875084 5.430222 4.902769 6.769971 4.674691 5.557781 5.159391 3.415055 6.670606 2.165958 3.878289 6.783147 7.887605 1.083143 3.404254 6.513525 8.039632 8.997645 2.145142 9.064464 5.825671 5.369366 6.185635 4.704926 2.487278 4.961005 8.082110 0.000000 7.344464 2.595112 4.886244 5.546825 5.471880 5.946779 4.681919 5.441220 5.732793 3.414001 6.929596 3.877565 2.168365 7.759278 7.725632 3.404750 1.083253 5.825672 9.134937 9.105363 2.143165 9.735315 5.701815 5.153681 6.626882 6.115014 4.961288 2.498700 7.383687 4.283636 0.000000 6.681470 7.724379 3.074108 2.132021 3.236909 2.155649 3.381703 4.186832 2.845866 4.258100 4.609506 5.302102 4.518973 5.782138 4.340896 6.352593 5.709747 1.078804 6.576553 5.338726 6.492458 6.379180 3.160526 5.114044 2.726604 3.821632 5.533573 4.108564 3.677540 7.241529 6.225065 0.000000 2.850151 10.168952 5.880621 6.951383 7.844251 8.995358 5.581750 4.659725 5.545024 6.651094 3.413537 6.766301 7.809899 2.148107 3.872886 7.990818 8.901928 7.758344 1.082938 3.402458 8.947725 2.159896 8.974859 4.937198 5.023743 5.344619 6.090884 8.003116 4.956208 8.338286 9.831171 7.539491 0.000000 5.620887 11.086444 4.915558 6.267475 7.565413 7.567995 5.526249 4.665186 5.363441 6.997585 3.405147 7.841044 7.733098 3.851718 2.148076 9.198341 9.109041 6.296074 3.398820 1.083908 9.729812 2.153526 8.194823 5.377637 4.378553 5.909654 7.581144 7.372498 2.481356 9.938851 9.792701 5.541336 4.301236 0.000000 4.870343 11.628682 6.189163 7.315163 8.436691 9.022957 6.339363 5.382722 6.118593 7.703168 3.891390 8.174858 8.709828 3.380642 3.398796 9.516608 9.986853 7.745233 2.145337 2.156514 10.312416 1.083965 9.335084 5.914614 5.240526 6.251169 7.641287 8.620992 4.299641 10.044312 10.818883 7.242575 2.482211 2.488702 0.000000 8.355498 6.443749 5.895148 3.135372 2.101851 2.154744 5.224875 6.671843 4.486590 4.998353 7.474404 5.182607 5.179323 8.249338 7.804908 5.537260 5.529452 3.144454 9.219527 8.819870 5.681977 9.477370 1.079465 7.352188 5.160560 4.642840 5.439876 5.433931 7.460293 6.034964 6.018569 4.174462 9.917005 9.259173 10.352090 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3128,-2.4169,-1.0258;4.9988,-2.5848,.2123;-.3785,.5427,1.6592;.8731,2.189,-.6998;1.9629,2.1476,-1.5117;2.1054,3.8911,-.084;.0703,.121,.354;-1.1032,-.5105,1.0057;-.154,1.1541,-.7375;1.3827,-.6048,.3253;-2.5162,-.2341,.6162;1.7554,-1.3288,-.8123;2.2454,-.5552,1.4216;-3.1802,-1.058,-.2968;-3.2222,.8417,1.1618;2.9721,-2.0028,-.8567;3.4707,-1.2203,1.3913;.9803,3.2292,.147;-4.5022,-.8353,-.664;-4.5477,1.0803,.8071;3.8021,-1.9295,.2506;-5.1872,.2424,-.105;2.668,3.1892,-1.1059;-.928,-1.4949,1.4354;-1.1245,1.6314,-.6138;-.1172,.6885,-1.7214;1.0974,-1.3714,-1.6724;1.9618,.0065,2.3026;-2.7168,1.4888,1.8685;3.2754,-2.5713,-1.7273;4.1547,-1.189,2.2306;.2327,3.4558,.8909;-4.9852,-1.4908,-1.378;-5.0793,1.9181,1.2433;-6.2184,.4218,-.3868;3.6102,3.4521,-1.5624; 0.3442087 0.1674416 0.1293048 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= 592 RedAO= T EigKep= 1.12D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.50D-07 NBFU= 590 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= 609 609 609 609 609 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45871935553 -1455.45871936 1 1.450326182166e+03 -7.388739712111e+03 2.495734052257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0762 244.24 0.0047 0.000 82 86 0.16599 82 87 -0.18003 83 86 0.14055 83 87 -0.12368 84 86 -0.38545 84 87 -0.17284 85 87 0.43761 -1455.27217107 2 Singlet-A 5.1627 240.15 0.0189 0.000 82 86 -0.14551 82 89 -0.17796 83 86 0.14848 83 88 0.12343 83 89 0.21113 84 88 0.12990 85 86 -0.10709 85 88 0.55721 3 Singlet-A 5.2597 235.73 0.2543 0.000 85 86 0.68145 85 88 0.10330 4 Singlet-A 5.5847 222.01 0.0378 0.000 82 87 0.17663 83 87 0.11955 84 86 0.28355 84 87 0.26337 85 87 0.51735 85 88 -0.11770 5 Singlet-A 5.7004 217.50 0.0030 0.000 82 86 -0.21777 83 86 -0.23109 84 86 -0.32381 84 87 0.25956 84 88 -0.16270 85 88 0.11611 85 89 0.39708 6 Singlet-A 5.7344 216.21 0.0847 0.000 82 86 -0.17577 83 88 0.22085 84 86 -0.22155 84 87 0.37303 84 88 0.20721 85 88 -0.20504 85 89 -0.33647 7 Singlet-A 5.7966 213.89 0.0436 0.000 82 88 0.15183 83 86 0.15211 84 88 0.49181 85 88 -0.17707 85 89 0.31729 85 90 0.20648 8 Singlet-A 5.8376 212.39 0.0447 0.000 84 88 -0.10357 85 89 -0.15816 85 90 0.64069 9 Singlet-A 5.9388 208.77 0.0227 0.000 81 86 -0.17199 82 86 -0.27505 83 86 0.49249 84 88 -0.28328 10 Singlet-A 5.9486 208.43 0.0039 0.000 83 86 -0.10453 83 88 0.10852 84 89 -0.15279 84 91 -0.36051 84 92 -0.12732 85 91 0.49771 PT53776.800S 2021-07-11T18:32:28.000 -101.56336 -24.69517 -19.15827 -14.40813 -14.34632 -14.31486 -10.26444 -10.25921 -10.24968 -10.24790 -10.24279 -10.22942 -10.22367 -10.20716 -10.19511 -10.19259 -10.18936 -10.18924 -10.18827 -10.18743 -10.18660 -10.18599 -10.18557 -9.47809 -7.24249 -7.23306 -7.23264 -1.23108 -1.10210 -1.08914 -0.91567 -0.90518 -0.87709 -0.85427 -0.84721 -0.78809 -0.78488 -0.76615 -0.74820 -0.74486 -0.68926 -0.65812 -0.63704 -0.63447 -0.61878 -0.61354 -0.60450 -0.58331 -0.55617 -0.54866 -0.53371 -0.51890 -0.50680 -0.49775 -0.48742 -0.47568 -0.47481 -0.46872 -0.45822 -0.45247 -0.44328 -0.43877 -0.43667 -0.43474 -0.42455 -0.41427 -0.40791 -0.40154 -0.38534 -0.37922 -0.36864 -0.36818 -0.35762 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2.46923 2.48703 2.54998 2.55879 2.56209 2.58018 2.59542 2.60643 2.61599 2.62651 2.63650 2.63946 2.65907 2.66949 2.67834 2.68910 2.70076 2.70526 2.71638 2.72907 2.73610 2.73732 2.74511 2.75842 2.76796 2.77272 2.78036 2.78464 2.79754 2.80220 2.80405 2.81376 2.81547 2.82715 2.83572 2.84313 2.85862 2.86043 2.87125 2.87414 2.89565 2.90244 2.91876 2.93286 2.93867 2.95134 2.96216 2.98206 2.99171 3.00543 3.01709 3.05366 3.09810 3.10801 3.11346 3.12375 3.13300 3.15301 3.18168 3.18275 3.21088 3.21863 3.23046 3.25984 3.29479 3.33503 3.36114 3.38722 3.41393 3.41964 3.49724 3.52356 3.52855 3.54363 3.56540 3.58027 3.61354 3.66983 3.67486 3.68399 3.68579 3.74670 3.77765 3.78276 3.81529 3.84225 3.85787 3.87118 3.88671 3.93369 3.96775 3.97090 3.99206 4.01206 4.03403 4.07630 4.10675 4.14167 4.15564 4.16014 4.19497 4.21091 4.32351 4.46659 4.60233 4.64530 4.80889 4.83516 4.84505 4.86291 5.09067 5.20021 5.44341 5.55928 5.64285 6.33128 6.43834 6.72248 9.81452 23.53518 23.61284 23.80594 23.86843 23.90434 23.91729 23.93848 23.94534 23.95066 23.97099 23.97666 24.05769 24.07456 24.08446 24.10004 24.17491 24.18682 25.92882 26.29354 26.75103 35.47622 35.53523 35.67814 49.96839 66.79335 215.81331 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.424386 -0.210723 -0.056818 0.084049 -0.116292 -0.260701 0.576774 -0.976733 -0.971473 1.097287 0.866538 -1.078938 -0.058518 -0.315940 -0.162549 -0.097558 -0.034552 0.039936 -0.311102 -0.250172 -0.333604 -0.190532 -0.071884 0.231157 0.227314 0.218970 0.168081 0.172885 0.166711 0.171949 0.171701 0.190421 0.179724 0.166780 0.170243 0.173184 -0.00000 -6.9826 -0.8787 -0.1675 7.0397 -135.6814 -156.7269 -137.3876 -9.7449 1.7573 2.9032 7.5839 -13.4616 5.8777 -9.7449 1.7573 2.9032 -153.6002 -74.5491 5.1698 -56.2035 39.5011 -10.3805 21.6836 -16.3295 -8.3935 -12.9539 -6605.4002 -3513.3535 -912.9294 80.6486 100.3972 -246.4622 10.6733 50.9062 31.0860 -1823.4114 -1242.0528 -629.6794 32.7105 -93.6567 -50.6446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-11T00:00:00.000 0 Electronic spectrum epoxiconazole_RS CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4587194 RMSD=7.267e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1786885722 1.1548632753 3.0998397553 0 5.5157571078 -0.7224416163 0.5149329648 0 -0.2771691181 1.3116439341 -1.2444215981 0 -0.3994855784 -1.8026083219 -1.603047674 0 0.4047213627 -2.8851023118 -1.4304549525 0 0.0361767898 -2.5151118746 -3.6272383467 0 0.0394291402 0.2469264145 -0.3229576561 0 -0.5687902073 1.5159557052 0.1465104011 0 -0.838562102 -0.9834640471 -0.4789810103 0 1.5019175949 -0.0015979481 -0.1006347037 0 -2.0019728436 1.6541435489 0.5356870712 0 1.9213371669 -0.7723765213 0.9889536724 0 2.4522638389 0.5198322503 -0.9800417079 0 -2.3956930847 1.5266673042 1.8706117324 0 -2.9886579226 1.930652684 -0.4148318324 0 3.2740665644 -1.0167552044 1.2057382378 0 3.8113356645 0.2796168187 -0.7804240385 0 -0.6010263529 -1.5948605016 -2.9170969152 0 -3.7211309876 1.6688159021 2.264567754 0 -4.3216627225 2.0776920192 -0.0393199348 0 4.1875332307 -0.4831646293 0.3106576187 0 -4.6876179128 1.9469772423 1.2993987016 0 0.6344822497 -3.2778450149 -2.6713052822 0 0.1111831957 2.2079027664 0.6396707792 0 -1.872774285 -0.6913868664 -0.6525593557 0 -0.7964904121 -1.6021651182 0.416414519 0 1.1937008581 -1.1875048535 1.6766108863 0 2.1313519586 1.1142926618 -1.8261634971 0 -2.6955044765 2.028879793 -1.4531721259 0 3.617210594 -1.6078681862 2.0459982151 0 4.5624642679 0.6721490847 -1.4550810822 0 -1.2038150799 -0.783539214 -3.2942204727 0 -3.9923760753 1.5592240529 3.3072422552 0 -5.0719802683 2.2948643964 -0.7907957482 0 -5.7231139057 2.0591873994 1.5996262521 0 1.2454982595 -4.1399164629 -2.8920685298 Gaussian 16 11-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1787,1.1549,3.0998;5.5158,-.7224,.5149;-.2772,1.3116,-1.2444;-.3995,-1.8026,-1.603;.4047,-2.8851,-1.4305;.0362,-2.5151,-3.6272;.0394,.2469,-.323;-.5688,1.516,.1465;-.8386,-.9835,-.479;1.5019,-.0016,-.1006;-2.002,1.6541,.5357;1.9213,-.7724,.989;2.4523,.5198,-.98;-2.3957,1.5267,1.8706;-2.9887,1.9307,-.4148;3.2741,-1.0168,1.2057;3.8113,.2796,-.7804;-.601,-1.5949,-2.9171;-3.7211,1.6688,2.2646;-4.3217,2.0777,-.0393;4.1875,-.4832,.3107;-4.6876,1.947,1.2994;.6345,-3.2778,-2.6713;.1112,2.2079,.6397;-1.8728,-.6914,-.6526;-.7965,-1.6022,.4164;1.1937,-1.1875,1.6766;2.1314,1.1143,-1.8262;-2.6955,2.0289,-1.4532;3.6172,-1.6079,2.046;4.5625,.6721,-1.4551;-1.2038,-.7835,-3.2942;-3.9924,1.5592,3.3072;-5.072,2.2949,-.7908;-5.7231,2.0592,1.5996;1.2455,-4.1399,-2.8921; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/octanol/CONF #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 epoxiconazole_RS CONF8 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 1987.2637454033 36 36 36 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 -0.0393276302 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.417656 0.000000 4.439586 6.386770 0.000000 5.609897 6.375163 3.137219 0.000000 6.273124 5.880844 4.255850 1.359533 0.000000 7.758750 7.099088 4.518856 2.189706 2.258003 0.000000 3.744823 5.624225 1.443244 2.455986 3.342094 4.306639 0.000000 3.037189 6.493680 1.435785 3.755328 4.775338 5.554878 1.483498 0.000000 4.182833 6.436876 2.483663 1.458531 2.463186 3.608689 1.519563 2.590582 0.000000 4.331984 4.124251 2.489579 3.019307 3.359592 4.571989 1.500021 2.579124 2.566136 0.000000 2.738970 7.884469 2.502207 4.369358 5.501149 6.234316 2.623900 1.491498 3.056149 3.927293 0.000000 4.216664 3.625885 3.763580 3.628508 3.552080 5.282063 2.510312 3.485242 3.133119 1.399005 4.635279 0.000000 5.498410 3.628110 2.854237 3.730193 3.998610 4.696383 2.515553 3.374633 3.652465 1.395852 4.839868 2.414255 0.000000 1.769277 8.335910 3.773302 5.209149 6.180863 7.244054 3.518423 2.512014 3.774388 4.627394 1.397601 4.969877 5.713373 0.000000 4.028741 8.957033 2.902337 4.696052 5.978128 6.263705 3.465932 2.518499 3.622030 4.898733 1.397673 5.777978 5.649204 2.395426 0.000000 5.303827 2.364108 4.902652 4.690611 4.321270 6.007218 3.794296 4.722726 4.444446 2.424390 5.951408 1.391615 2.795370 6.249578 7.108810 0.000000 6.381445 2.363710 4.242198 4.769003 4.694998 5.492421 3.799687 4.644701 4.827814 2.423759 6.116864 2.794545 1.394499 6.863697 7.007103 2.431888 0.000000 6.640648 7.067884 3.369049 1.345549 2.210511 1.325591 3.245292 4.366223 2.524805 3.859186 4.943723 4.721867 4.188877 5.990569 4.938761 5.687558 5.248616 0.000000 2.725039 9.700486 4.929650 6.167865 7.170357 8.144691 4.781095 3.800893 4.782348 5.971993 2.438185 6.278858 7.068130 1.390034 2.790028 7.567443 8.242567 6.872866 0.000000 4.536984 10.243182 4.289176 5.734584 6.993089 7.277209 4.738278 3.799228 4.657893 6.183955 2.427136 6.939401 7.014126 2.767820 1.392671 8.295835 8.362295 5.967611 2.415723 0.000000 6.265701 1.364976 5.056993 5.142367 4.807332 6.072034 4.259257 5.161980 5.112285 2.759275 6.552000 2.383144 2.383918 7.057744 7.605956 1.385752 1.383409 5.880865 8.425898 8.893081 0.000000 4.022638 10.575918 5.130958 6.393095 7.532132 8.154522 5.278938 4.298799 5.154159 6.638327 2.807436 7.153289 7.629581 2.399138 2.413570 8.495934 8.907186 6.857381 1.393923 1.393979 9.254810 0.000000 7.499507 6.364672 4.891882 2.094418 1.321645 1.361447 4.277013 5.689330 3.498618 4.253773 6.446721 4.618535 4.537296 7.272848 6.734038 5.206861 5.130630 2.102221 8.234298 7.757093 5.415396 8.449261 0.000000 2.970706 6.149138 2.122240 4.623285 5.505478 6.365454 2.185688 1.088284 3.512580 2.713685 2.186982 3.504386 3.309639 2.874670 3.286009 4.552217 4.407503 5.255364 4.197325 4.486436 4.895582 4.850960 6.428828 0.000000 4.239209 7.480267 2.628381 2.075770 3.256454 3.977283 2.155363 2.685377 1.088592 3.488406 2.632515 4.134780 4.503360 3.399941 2.859511 5.481706 5.767868 2.749861 4.182895 3.747121 6.139908 4.323708 4.129338 3.743237 0.000000 3.866271 6.374017 3.393870 2.067853 2.549464 4.228231 2.159762 3.138052 1.089171 2.848128 3.474329 2.898782 4.123999 3.802858 4.239973 4.187502 5.119139 3.339245 4.761146 5.116237 5.109192 5.340126 3.793363 3.923051 1.769353 0.000000 3.624983 4.499550 4.116022 3.697669 3.627421 5.588669 2.718126 3.571594 2.969563 2.158697 4.425947 1.083817 3.399527 4.504233 5.620424 2.139813 3.878335 4.948650 5.714878 6.635146 3.365257 6.675116 4.856606 3.711588 3.882581 2.391840 0.000000 5.934941 4.506498 2.485628 3.868234 4.374128 4.561382 2.718105 3.368018 3.877612 2.149151 4.791049 3.395366 1.082723 5.859210 5.373342 3.878091 2.147696 3.999442 7.161923 6.764787 3.368346 7.547241 4.716541 3.370075 4.546521 4.580454 4.294984 0.000000 4.877966 8.880767 2.531077 4.469280 5.810261 5.730315 3.454360 2.710164 3.670354 4.854951 2.139386 5.926740 5.385220 3.374855 1.083392 7.209818 6.771372 4.434119 3.873389 2.155400 7.536423 3.398804 6.382318 3.505643 2.952578 4.504009 5.938568 4.926879 0.000000 5.634174 2.594729 5.875084 5.430222 4.902769 6.769971 4.674691 5.557781 5.159391 3.415055 6.670606 2.165958 3.878289 6.783147 7.887605 1.083143 3.404254 6.513525 8.039632 8.997645 2.145142 9.064464 5.825671 5.369366 6.185635 4.704926 2.487278 4.961005 8.082110 0.000000 7.344464 2.595112 4.886244 5.546825 5.471880 5.946779 4.681919 5.441220 5.732793 3.414001 6.929596 3.877565 2.168365 7.759278 7.725632 3.404750 1.083253 5.825672 9.134937 9.105363 2.143165 9.735315 5.701815 5.153681 6.626882 6.115014 4.961288 2.498700 7.383687 4.283636 0.000000 6.681470 7.724379 3.074108 2.132021 3.236909 2.155649 3.381703 4.186832 2.845866 4.258100 4.609506 5.302102 4.518973 5.782138 4.340896 6.352593 5.709747 1.078804 6.576553 5.338726 6.492458 6.379180 3.160526 5.114044 2.726604 3.821632 5.533573 4.108564 3.677540 7.241529 6.225065 0.000000 2.850151 10.168952 5.880621 6.951383 7.844251 8.995358 5.581750 4.659725 5.545024 6.651094 3.413537 6.766301 7.809899 2.148107 3.872886 7.990818 8.901928 7.758344 1.082938 3.402458 8.947725 2.159896 8.974859 4.937198 5.023743 5.344619 6.090884 8.003116 4.956208 8.338286 9.831171 7.539491 0.000000 5.620887 11.086444 4.915558 6.267475 7.565413 7.567995 5.526249 4.665186 5.363441 6.997585 3.405147 7.841044 7.733098 3.851718 2.148076 9.198341 9.109041 6.296074 3.398820 1.083908 9.729812 2.153526 8.194823 5.377637 4.378553 5.909654 7.581144 7.372498 2.481356 9.938851 9.792701 5.541336 4.301236 0.000000 4.870343 11.628682 6.189163 7.315163 8.436691 9.022957 6.339363 5.382722 6.118593 7.703168 3.891390 8.174858 8.709828 3.380642 3.398796 9.516608 9.986853 7.745233 2.145337 2.156514 10.312416 1.083965 9.335084 5.914614 5.240526 6.251169 7.641287 8.620992 4.299641 10.044312 10.818883 7.242575 2.482211 2.488702 0.000000 8.355498 6.443749 5.895148 3.135372 2.101851 2.154744 5.224875 6.671843 4.486590 4.998353 7.474404 5.182607 5.179323 8.249338 7.804908 5.537260 5.529452 3.144454 9.219527 8.819870 5.681977 9.477370 1.079465 7.352188 5.160560 4.642840 5.439876 5.433931 7.460293 6.034964 6.018569 4.174462 9.917005 9.259173 10.352090 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3128,-2.4169,-1.0258;4.9988,-2.5848,.2123;-.3785,.5427,1.6592;.8731,2.189,-.6998;1.9629,2.1476,-1.5117;2.1054,3.8911,-.084;.0703,.121,.354;-1.1032,-.5105,1.0057;-.154,1.1541,-.7375;1.3827,-.6048,.3253;-2.5162,-.2341,.6162;1.7554,-1.3288,-.8123;2.2454,-.5552,1.4216;-3.1802,-1.058,-.2968;-3.2222,.8417,1.1618;2.9721,-2.0028,-.8567;3.4707,-1.2203,1.3913;.9803,3.2292,.147;-4.5022,-.8353,-.664;-4.5477,1.0803,.8071;3.8021,-1.9295,.2506;-5.1872,.2424,-.105;2.668,3.1892,-1.1059;-.928,-1.4949,1.4354;-1.1245,1.6314,-.6138;-.1172,.6885,-1.7214;1.0974,-1.3714,-1.6724;1.9618,.0065,2.3026;-2.7168,1.4888,1.8685;3.2754,-2.5713,-1.7273;4.1547,-1.189,2.2306;.2327,3.4558,.8909;-4.9852,-1.4908,-1.378;-5.0793,1.9181,1.2433;-6.2184,.4218,-.3868;3.6102,3.4521,-1.5624; 0.3442087 0.1674416 0.1293048 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= 1022 RedAO= T EigKep= 1.13D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.95D-07 NBFU= 1017 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= 1138 1138 1138 1138 1138 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.46274016741 -1455.53147871640 -0.068738548988 -1455.53144224134 0.000036475058 -1455.53186607824 -0.000423836899 -1455.53191396785 -0.000047889610 -1455.53191857124 -0.000004603393 -1455.53191892860 -0.000000357356 -1455.53191897168 -0.000000043086 -1455.53191897675 -0.000000005070 -1455.53191897689 -0.000000000138 -1455.53191897690 -0.000000000005 -1455.53191897692 -0.000000000025 -1455.53191898 12 1.449959417468e+03 -7.388866266279e+03 2.496154171501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT51222.300S 2021-07-11T19:25:58.000 -101.56128 -24.69509 -19.15726 -14.40656 -14.34481 -14.31348 -10.26201 -10.25676 -10.24712 -10.24577 -10.24035 -10.22703 -10.22158 -10.20520 -10.19301 -10.19078 -10.18763 -10.18734 -10.18660 -10.18559 -10.18449 -10.18400 -10.18390 -9.47614 -7.23982 -7.23148 -7.23105 -1.22818 -1.09766 -1.08477 -0.91244 -0.90215 -0.87460 -0.85117 -0.84476 -0.78576 -0.78273 -0.76407 -0.74627 -0.74248 -0.68731 -0.65595 -0.63451 -0.63245 -0.61689 -0.61157 -0.60266 -0.58136 -0.55435 -0.54677 -0.53192 -0.51707 -0.50489 -0.49610 -0.48534 -0.47529 -0.47305 -0.46701 -0.45664 -0.45092 -0.44146 -0.43689 -0.43488 -0.43310 -0.42276 -0.41309 -0.40705 -0.40001 -0.38364 -0.37839 -0.36710 -0.36656 -0.35599 -0.34592 -0.34546 -0.33632 -0.32393 -0.30944 -0.29686 -0.29344 -0.27748 -0.27062 -0.26974 -0.26018 -0.24782 -0.03581 -0.03149 -0.02801 -0.01764 -0.01107 -0.00217 0.00222 0.01248 0.01913 0.02153 0.02572 0.02888 0.03152 0.03561 0.03739 0.04130 0.04802 0.04893 0.05346 0.05782 0.06067 0.06233 0.06571 0.07380 0.07535 0.07825 0.07995 0.08649 0.09142 0.09569 0.09986 0.10182 0.10527 0.10659 0.11306 0.11539 0.11661 0.12072 0.12268 0.12733 0.13146 0.13629 0.13744 0.13909 0.14154 0.14403 0.14913 0.15061 0.15192 0.15844 0.16275 0.16428 0.16790 0.16967 0.17353 0.17451 0.17667 0.17984 0.18095 0.18344 0.18551 0.19033 0.19120 0.19343 0.19448 0.19771 0.20140 0.20231 0.20677 0.20887 0.21200 0.21365 0.21485 0.21822 0.22159 0.22548 0.22573 0.22787 0.23086 0.23356 0.23420 0.23870 0.23990 0.24296 0.24717 0.25013 0.25084 0.25626 0.25969 0.26166 0.26379 0.26870 0.27126 0.27236 0.27421 0.27821 0.28498 0.28646 0.29145 0.29377 0.29706 0.29991 0.30288 0.30579 0.30859 0.31455 0.31551 0.32586 0.32835 0.33196 0.33672 0.34010 0.34463 0.34738 0.35024 0.35143 0.35289 0.35815 0.36042 0.36211 0.36587 0.37080 0.37428 0.37937 0.38322 0.39041 0.39390 0.39564 0.40216 0.40251 0.40471 0.41679 0.41829 0.42555 0.42938 0.43214 0.43622 0.43976 0.44060 0.44649 0.45141 0.45573 0.45885 0.46064 0.46872 0.47239 0.47549 0.47985 0.48331 0.48581 0.48863 0.49271 0.49724 0.49985 0.50272 0.50438 0.51099 0.51373 0.51789 0.52359 0.52857 0.53024 0.53213 0.53473 0.54256 0.54585 0.54774 0.55344 0.55536 0.56047 0.56370 0.56518 0.57051 0.57231 0.57517 0.57769 0.57860 0.58514 0.58590 0.59282 0.59573 0.59603 0.60373 0.60505 0.60683 0.61108 0.61530 0.61666 0.62172 0.62553 0.62703 0.63160 0.63331 0.64362 0.64680 0.64917 0.65246 0.65766 0.65977 0.67345 0.67512 0.68198 0.68793 0.69085 0.69531 0.69871 0.70339 0.70904 0.71305 0.71902 0.72193 0.72749 0.73388 0.73683 0.73994 0.74353 0.74992 0.75498 0.76066 0.76211 0.76449 0.76770 0.77145 0.77206 0.77651 0.78405 0.79528 0.79820 0.80625 0.80870 0.80906 0.81249 0.82344 0.82675 0.83509 0.83920 0.84357 0.84773 0.85588 0.85952 0.86371 0.87263 0.87884 0.88227 0.88650 0.89228 0.90370 0.91412 0.92408 0.92687 0.93427 0.94156 0.94821 0.95009 0.95514 0.96181 0.97049 0.97389 0.98329 0.98753 0.99006 0.99871 1.00077 1.01440 1.01584 1.02376 1.02649 1.03337 1.03702 1.04472 1.04890 1.05625 1.06397 1.07036 1.07167 1.07809 1.08396 1.08821 1.09483 1.09870 1.10823 1.11392 1.11659 1.12883 1.13789 1.14148 1.14443 1.15261 1.15488 1.15619 1.16656 1.17011 1.17635 1.17792 1.18034 1.18132 1.18568 1.19036 1.19364 1.20083 1.20792 1.20996 1.21325 1.22360 1.22833 1.22853 1.23272 1.23826 1.24002 1.24096 1.24395 1.24570 1.25757 1.26226 1.26547 1.27103 1.27393 1.28041 1.28279 1.28588 1.28643 1.28901 1.29320 1.30606 1.30717 1.31339 1.32042 1.32560 1.32838 1.33038 1.33314 1.33683 1.34103 1.34396 1.34922 1.35202 1.35914 1.36061 1.36486 1.37006 1.37368 1.37858 1.38762 1.39169 1.39578 1.39972 1.40171 1.40639 1.41204 1.42144 1.42423 1.43268 1.44099 1.44595 1.45251 1.45708 1.46232 1.46682 1.46834 1.48550 1.48605 1.48879 1.49895 1.50349 1.50985 1.51889 1.52023 1.53187 1.53636 1.54019 1.54572 1.55030 1.55593 1.56774 1.56944 1.57829 1.58696 1.59010 1.59953 1.60181 1.60584 1.61994 1.62364 1.63610 1.64294 1.64801 1.66200 1.67009 1.68072 1.68318 1.69464 1.69553 1.70543 1.71757 1.72790 1.72924 1.73117 1.73396 1.74869 1.76472 1.77243 1.77738 1.78852 1.79456 1.80094 1.81896 1.83041 1.84150 1.84948 1.86576 1.86877 1.87580 1.87925 1.88579 1.89790 1.90109 1.90514 1.91533 1.92612 1.93282 1.94286 1.94516 1.96098 1.97099 1.98293 1.99604 2.00093 2.00505 2.01807 2.02150 2.02722 2.03581 2.04118 2.04831 2.06326 2.07093 2.07565 2.08840 2.09282 2.11003 2.11892 2.12801 2.13599 2.14667 2.15675 2.16401 2.17183 2.17697 2.17720 2.18627 2.20653 2.20742 2.22750 2.23053 2.24309 2.25216 2.26067 2.27272 2.28296 2.30506 2.31581 2.33059 2.33688 2.34921 2.36162 2.36503 2.38895 2.39076 2.39347 2.39918 2.40930 2.41812 2.42589 2.44511 2.44787 2.45663 2.47165 2.47337 2.47867 2.50559 2.51190 2.52258 2.53346 2.54610 2.55726 2.58137 2.58434 2.60669 2.61183 2.61911 2.63332 2.64717 2.66157 2.66344 2.67746 2.68872 2.69253 2.71013 2.71640 2.74759 2.75372 2.75557 2.76733 2.77968 2.78852 2.79183 2.80303 2.81010 2.81752 2.82209 2.82803 2.83160 2.84096 2.84882 2.85556 2.85765 2.86462 2.87120 2.87924 2.88338 2.88917 2.89689 2.90056 2.90135 2.90660 2.90774 2.91542 2.91940 2.93501 2.94147 2.95668 2.96486 2.97122 2.97876 2.98714 2.99543 3.00559 3.01681 3.02243 3.02959 3.04488 3.05212 3.06049 3.06703 3.08427 3.09643 3.09865 3.11163 3.11417 3.12437 3.13360 3.14911 3.16000 3.16596 3.17684 3.17834 3.18926 3.19371 3.19872 3.20614 3.21237 3.22643 3.23049 3.24438 3.25205 3.26218 3.26388 3.27092 3.28046 3.28635 3.28852 3.29601 3.31064 3.31656 3.32572 3.33145 3.33496 3.34532 3.35590 3.36807 3.37658 3.38345 3.38488 3.39315 3.40022 3.41209 3.42193 3.42349 3.43689 3.44514 3.44647 3.45332 3.45692 3.47084 3.48075 3.48779 3.50117 3.50365 3.51375 3.52508 3.52866 3.54821 3.55892 3.56403 3.58120 3.58631 3.59519 3.61047 3.61671 3.62338 3.63140 3.64211 3.65288 3.65657 3.67749 3.67921 3.69201 3.69890 3.71150 3.71987 3.72448 3.74477 3.75298 3.75632 3.77782 3.78189 3.78971 3.80015 3.81167 3.82505 3.83303 3.84142 3.85397 3.86112 3.89011 3.89302 3.90786 3.91447 3.92445 3.94574 3.95013 3.97376 3.99247 4.00233 4.01181 4.01835 4.03828 4.05317 4.06459 4.07430 4.08415 4.09879 4.12396 4.14334 4.15253 4.16166 4.16852 4.17416 4.17509 4.19027 4.19659 4.20675 4.21948 4.22787 4.23631 4.24196 4.25523 4.25613 4.27680 4.29954 4.31453 4.31930 4.32186 4.32909 4.33150 4.34253 4.35036 4.36129 4.36506 4.37954 4.38190 4.39192 4.39563 4.41106 4.41715 4.42529 4.43813 4.45040 4.46002 4.46421 4.47875 4.48143 4.48936 4.50765 4.51775 4.52490 4.53459 4.54265 4.55768 4.57085 4.58875 4.61346 4.61675 4.63882 4.64913 4.65360 4.67018 4.67340 4.67959 4.69804 4.70963 4.71406 4.72148 4.72541 4.72992 4.75730 4.76864 4.77880 4.79347 4.82886 4.84857 4.85308 4.89090 4.90128 4.90759 4.94194 4.94858 4.95428 4.96372 4.97204 4.99747 5.01284 5.01889 5.05565 5.10564 5.12314 5.16441 5.18098 5.20975 5.21365 5.23089 5.25007 5.26395 5.27124 5.28160 5.30780 5.31251 5.34026 5.35736 5.38164 5.43319 5.45609 5.45693 5.53293 5.54991 5.64350 5.65999 5.71698 5.73965 5.79579 5.81005 5.82230 5.84809 5.86192 5.88070 5.89675 5.90103 5.92617 5.93314 5.94770 5.97144 6.00900 6.05758 6.07365 6.07903 6.16023 6.17357 6.19397 6.23555 6.38143 6.42172 6.44569 6.49170 6.53711 6.60269 6.62817 6.65938 6.68383 6.74288 6.74769 6.84809 6.85881 6.91549 7.08735 7.09833 7.10414 7.13686 7.14934 7.15500 7.16310 7.18690 7.20159 7.20820 7.24722 7.25921 7.27763 7.28295 7.28741 7.29860 7.30629 7.31890 7.33732 7.34356 7.35596 7.35964 7.37863 7.39745 7.40171 7.41363 7.43080 7.43394 7.43974 7.44446 7.45443 7.45990 7.46539 7.49835 7.51594 7.54989 7.56080 7.56382 7.59575 7.62271 7.62873 7.63004 7.63870 7.65319 7.66772 7.71589 7.72487 7.76712 7.82319 7.85123 7.85727 7.86387 7.86939 7.90822 7.91662 7.94994 7.95833 7.96637 7.97171 7.97777 7.99091 8.01385 8.02449 8.03833 8.06276 8.10348 8.11027 8.18108 8.22610 8.27117 8.27599 8.28047 8.32132 8.33616 8.34813 8.36757 8.42816 8.46349 8.48528 8.49886 8.53448 8.64807 8.78929 8.82989 8.95363 9.37184 9.38817 10.10133 10.18952 10.44474 10.50077 10.52941 10.55170 10.57721 10.66924 10.70826 10.79111 10.91680 10.98191 11.09347 11.28352 11.49322 12.29307 14.51970 14.54942 14.60070 14.80055 15.14570 19.32992 19.34685 19.38474 19.47832 19.73309 23.97946 24.07784 24.46837 24.54648 24.75670 24.92455 24.98060 24.98697 24.99228 25.00697 25.14646 25.36280 25.39481 25.40168 25.42148 25.78117 25.81411 26.19653 27.18903 28.39614 36.17900 36.22160 36.33048 50.36666 67.02106 216.12662 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.474983 -0.572536 -0.804079 -0.329936 -0.605951 -0.964044 1.189077 -0.062785 -0.410232 1.135721 0.302487 -0.532487 -0.288647 0.726946 -0.172961 -0.214306 -0.136547 0.534331 -0.543678 -0.184424 -0.054798 -0.291698 0.464078 0.169932 0.208835 0.180476 0.168346 0.172418 0.159865 0.165909 0.167628 0.227934 0.161736 0.156597 0.156447 0.195329 -0.00000 -6.8260 -0.9020 -0.1088 6.8862 -134.9453 -155.9174 -137.0560 -9.7945 1.6400 2.7673 7.6942 -13.2778 5.5835 -9.7945 1.6400 2.7673 -145.9479 -74.1311 5.3536 -54.1052 36.1808 -9.9594 21.0527 -15.9551 -7.8152 -12.5892 -6580.3558 -3494.5595 -911.5615 69.8783 96.4628 -245.6251 9.5286 49.7838 30.2640 -1810.3407 -1241.5792 -629.0283 30.3064 -91.2240 -49.6134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-11T00:00:00.000 0 Single Point epoxiconazole_RS CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.531919 RMSD=3.144e-09 Dipole=-2.1892985,1.1992756,1.0529378 Quadrupole=8.2685617,-2.7456097,-5.5229519,-2.0006122,-1.7125265,-8.5035004 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1786885722 1.1548632753 3.0998397553 0 5.5157571078 -0.7224416163 0.5149329648 0 -0.2771691181 1.3116439341 -1.2444215981 0 -0.3994855784 -1.8026083219 -1.603047674 0 0.4047213627 -2.8851023118 -1.4304549525 0 0.0361767898 -2.5151118746 -3.6272383467 0 0.0394291402 0.2469264145 -0.3229576561 0 -0.5687902073 1.5159557052 0.1465104011 0 -0.838562102 -0.9834640471 -0.4789810103 0 1.5019175949 -0.0015979481 -0.1006347037 0 -2.0019728436 1.6541435489 0.5356870712 0 1.9213371669 -0.7723765213 0.9889536724 0 2.4522638389 0.5198322503 -0.9800417079 0 -2.3956930847 1.5266673042 1.8706117324 0 -2.9886579226 1.930652684 -0.4148318324 0 3.2740665644 -1.0167552044 1.2057382378 0 3.8113356645 0.2796168187 -0.7804240385 0 -0.6010263529 -1.5948605016 -2.9170969152 0 -3.7211309876 1.6688159021 2.264567754 0 -4.3216627225 2.0776920192 -0.0393199348 0 4.1875332307 -0.4831646293 0.3106576187 0 -4.6876179128 1.9469772423 1.2993987016 0 0.6344822497 -3.2778450149 -2.6713052822 0 0.1111831957 2.2079027664 0.6396707792 0 -1.872774285 -0.6913868664 -0.6525593557 0 -0.7964904121 -1.6021651182 0.416414519 0 1.1937008581 -1.1875048535 1.6766108863 0 2.1313519586 1.1142926618 -1.8261634971 0 -2.6955044765 2.028879793 -1.4531721259 0 3.617210594 -1.6078681862 2.0459982151 0 4.5624642679 0.6721490847 -1.4550810822 0 -1.2038150799 -0.783539214 -3.2942204727 0 -3.9923760753 1.5592240529 3.3072422552 0 -5.0719802683 2.2948643964 -0.7907957482 0 -5.7231139057 2.0591873994 1.5996262521 0 1.2454982595 -4.1399164629 -2.8920685298