Gaussian 16 GINC-CIBELES2-310 PAULAPLA Optimization imibenconazole_cis CONF5 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564781/Gau-2064.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564781/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF5 #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 imibenconazole_cis CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 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 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7308 1.7339 1.7301 1.8158 1.7505 1.3342 1.4349 1.337 1.2576 1.3839 1.3078 1.3084 1.3492 1.5161 1.091 1.0906 1.5013 1.0894 1.0924 1.3907 1.3902 1.386 1.0832 1.3862 1.0825 1.3951 1.3955 1.386 1.0817 1.3852 1.0817 1.079 1.3854 1.3813 1.0818 1.3835 1.0813 1.3862 1.0813 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.1907 120.5786 110.035 129.3543 126.9553 102.5023 102.6859 112.1249 108.7602 109.119 109.1365 110.6062 106.9413 113.683 109.0121 103.8226 111.4114 111.1733 107.298 119.8624 112.1032 128.0342 121.2411 120.1533 118.6038 121.064 120.1517 118.7798 121.1681 119.907 118.9214 123.0814 118.937 117.7146 119.1423 120.1978 120.6597 119.0589 120.1767 120.7597 109.8976 123.1374 126.9636 119.3429 118.8938 121.7612 121.3987 118.5838 120.0168 119.5336 119.5077 120.9585 118.8502 120.2456 120.9017 119.325 119.8927 120.7812 119.3112 119.7535 120.9344 114.8786 121.8965 123.2249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 63.7576 -61.1857 -175.306 3.2327 -176.8971 178.2911 0.167 -63.2494 175.9651 59.641 114.4711 -6.3143 -122.6384 -0.265 -179.8625 -178.1763 2.2263 -177.9152 2.2375 -77.851 108.2254 -0.0196 179.9253 0.232 179.8101 -0.1333 179.9226 142.6456 -37.4973 -96.7867 83.0704 20.5996 -159.5433 53.7676 -126.7355 177.4156 -3.0875 -62.9547 116.5422 -179.9491 -0.7308 0.5464 179.7647 -179.6992 0.989 -0.1892 -179.5009 -0.2855 179.578 -179.5143 0.3492 -0.4199 -179.6393 178.8985 -0.3208 5.9146 -174.6272 179.9079 -0.6339 175.6899 -4.6071 1.44 -178.857 179.4792 -0.3439 -0.3836 179.7933 -179.1322 0.6909 0.0824 179.9056 179.0813 -0.3502 -0.3793 -179.8107 -1.2153 179.1778 179.086 -0.521 -179.6866 0.6314 -0.259 -179.941 -179.5304 0.1502 0.0729 179.7535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2803.1960104521 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 4.53D-07 NBFU= 658 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00476 0.00719 0.00911 0.01386 0.01628 0.01794 0.01989 0.02163 0.02187 0.02236 0.02239 0.02253 0.02262 0.02265 0.02274 0.02277 0.02278 0.02282 0.02295 0.02297 0.02312 0.02343 0.02382 0.02384 0.02584 0.02631 0.03139 0.03506 0.05097 0.05656 0.06601 0.06695 0.07006 0.08826 0.10250 0.11887 0.13611 0.14163 0.15904 0.15959 0.15986 0.15997 0.16000 0.16002 0.16004 0.16010 0.16014 0.18587 0.20586 0.22001 0.22451 0.22827 0.23087 0.23367 0.23607 0.23843 0.24007 0.24609 0.24639 0.24993 0.24997 0.25135 0.25157 0.25721 0.27203 0.27582 0.29944 0.30316 0.31644 0.32197 0.32362 0.32538 0.34519 0.34811 0.34905 0.35370 0.35614 0.35746 0.35780 0.35791 0.35810 0.35827 0.35867 0.36125 0.36236 0.40533 0.41586 0.43217 0.43280 0.43573 0.44540 0.46968 0.47213 0.47611 0.47647 0.47979 0.48134 0.48258 0.48430 0.49102 0.53084 0.54070 0.55129 0.61601 0.63680 0.64785 0.92480 -5.38607237e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.33187 3.34225 3.33361 3.49135 3.34288 2.56711 2.74453 2.54505 2.39677 2.64729 2.49670 2.50074 2.57498 2.88968 2.06306 2.06152 2.84540 2.05865 2.06374 2.64454 2.64081 2.62993 2.05030 2.63399 2.04585 2.65050 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62220 2.04655 2.62384 2.04419 2.63011 2.04543 2.03963 1.78001 2.11200 1.91625 2.25492 2.16357 1.79086 1.79870 1.96013 1.88206 1.89859 1.90046 1.93392 1.88660 1.98275 1.87863 1.80146 1.95437 1.94314 1.89535 2.10872 1.96021 2.21412 2.10358 2.10719 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14317 2.08214 2.05438 2.07264 2.10615 2.10440 2.07431 2.10412 2.10473 1.91893 2.14347 2.22070 2.09113 2.06528 2.12678 2.11886 2.06618 2.09787 2.08053 2.08134 2.12131 2.06837 2.10074 2.11405 2.07795 2.10009 2.10514 2.07672 2.08716 2.11930 2.00004 2.12745 2.15570 1.29591 -0.87833 -2.88079 0.04005 -3.11842 3.13651 0.00006 -1.06372 3.12558 1.08351 2.07163 -0.02226 -2.06432 -0.00163 3.12679 -3.13754 -0.00912 3.13148 0.00939 -1.38754 1.84585 0.00154 -3.14027 0.00239 -3.12530 -0.00251 3.13931 2.32092 -0.83878 -1.87909 1.24439 0.19368 -2.96602 1.20593 -1.94032 -2.94442 0.19251 -0.81881 2.31813 -3.13965 -0.00348 0.00651 -3.14050 -3.14041 0.01052 -0.00340 -3.13565 -0.00161 3.14099 -3.13783 0.00477 -0.00450 -3.13895 3.12779 -0.00666 0.06012 -3.08225 3.11129 -0.03107 3.09669 -0.06992 0.04225 -3.12436 3.13607 -0.00662 -0.00653 3.13397 -3.13305 0.00964 0.00139 -3.13910 -3.14013 0.00777 0.00223 -3.13306 -0.02441 3.11294 -3.14053 -0.00319 -3.12760 0.01697 0.00763 -3.13098 3.13848 -0.00611 0.00114 3.13974 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 0.00000 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 0.00012 -0.00002 0.00013 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00013 0.00004 -0.00019 -0.00003 0.00020 0.00003 0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 0.00007 0.00007 0.00007 0.00006 0.00008 0.00008 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 3.33185 3.34222 3.33359 3.49134 3.34287 2.56711 2.74452 2.54504 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06306 2.06152 2.84539 2.05865 2.06375 2.64454 2.64081 2.62993 2.05030 2.63399 2.04585 2.65050 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63011 2.04544 2.03963 1.78003 2.11200 1.91626 2.25492 2.16358 1.79086 1.79870 1.96015 1.88205 1.89858 1.90047 1.93391 1.88660 1.98275 1.87863 1.80145 1.95437 1.94315 1.89535 2.10871 1.96021 2.21412 2.10357 2.10719 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14315 2.08215 2.05438 2.07264 2.10615 2.10440 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06529 2.12677 2.11886 2.06619 2.09787 2.08054 2.08134 2.12131 2.06838 2.10074 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11930 2.00004 2.12745 2.15569 1.29590 -0.87833 -2.88080 0.04001 -3.11847 3.13651 0.00006 -1.06381 3.12547 1.08342 2.07154 -0.02237 -2.06442 -0.00151 3.12676 -3.13741 -0.00914 3.13149 0.00943 -1.38756 1.84584 0.00141 -3.14022 0.00220 -3.12533 -0.00230 3.13933 2.32095 -0.83877 -1.87905 1.24441 0.19372 -2.96600 1.20601 -1.94025 -2.94435 0.19258 -0.81872 2.31820 -3.13966 -0.00348 0.00651 -3.14049 -3.14040 0.01051 -0.00339 -3.13566 -0.00161 3.14099 -3.13784 0.00476 -0.00451 -3.13897 3.12780 -0.00666 0.06010 -3.08226 3.11125 -0.03110 3.09669 -0.06992 0.04227 -3.12434 3.13608 -0.00662 -0.00653 3.13396 -3.13306 0.00964 0.00141 -3.13909 -3.14010 0.00779 0.00224 -3.13305 -0.02440 3.11293 -3.14053 -0.00320 -3.12760 0.01698 0.00764 -3.13096 3.13846 -0.00613 0.00114 3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000559 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.942540e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0917 1.0909 1.5057 1.0894 1.0921 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.987 121.0087 109.7931 129.1974 123.9636 102.6088 103.0579 112.3071 107.8343 108.7812 108.8881 110.8054 108.0943 113.6031 107.6377 103.2162 111.9773 111.334 108.5954 120.8205 112.3118 126.8596 120.5261 120.733 118.7405 121.1071 119.8489 119.0433 121.0049 119.6983 119.2947 122.7948 119.2981 117.7072 118.7533 120.6733 120.5734 118.8493 120.557 120.5924 109.9464 122.8121 127.2366 119.8131 118.3316 121.8553 121.4017 118.3835 120.1991 119.2059 119.2517 121.5424 118.509 120.3636 121.1264 119.0578 120.3262 120.6156 118.9874 119.5852 121.4272 114.5936 121.8941 123.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 74.25 -50.3245 -165.0572 2.2947 -178.672 179.7086 0.0032 -60.9465 179.0823 62.0807 118.6959 -1.2754 -118.277 -0.0935 179.1517 -179.7677 -0.5225 179.4204 0.5381 -79.4999 105.7596 0.0884 -179.924 0.1368 -179.0664 -0.1435 179.8691 132.9789 -48.0587 -107.6639 71.2985 11.0973 -169.9403 69.0949 -111.1722 -168.7029 11.0301 -46.9141 132.8188 -179.8889 -0.1993 0.3729 -179.9375 -179.9323 0.6029 -0.1946 -179.6594 -0.0923 179.9654 -179.7844 0.2733 -0.2581 -179.8487 179.2089 -0.3817 3.4447 -176.5997 178.2641 -1.7803 177.4275 -4.0059 2.4207 -179.0127 179.6835 -0.3793 -0.3741 179.563 -179.5106 0.5522 0.0798 -179.8573 -179.9161 0.4454 0.1276 -179.5109 -1.3985 178.3583 -179.9394 -0.1827 -179.1985 0.9723 0.4371 -179.3921 179.8215 -0.3503 0.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0534053592 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.929348 0.000000 5.371203 8.506417 0.000000 4.674971 6.949332 8.457737 0.000000 3.925146 7.559997 5.977842 3.898243 0.000000 3.022032 6.165717 5.897808 2.614916 2.945357 0.000000 5.018015 6.686241 6.160516 4.249395 1.334185 3.364876 0.000000 4.895753 8.150475 4.880643 5.999189 2.165650 4.499805 2.239463 0.000000 3.542323 7.779239 6.863848 2.712893 1.434864 2.495872 2.405545 3.566611 0.000000 5.161349 6.013703 8.530982 1.815837 5.115755 2.816196 5.287823 7.006116 4.158103 0.000000 3.363007 6.764533 6.782440 1.750466 2.448660 1.257569 3.007759 4.430620 1.516079 2.755932 0.000000 5.762189 4.512489 8.126266 2.782278 5.209954 2.950071 5.036389 6.831906 4.616445 1.501273 3.218834 0.000000 6.760423 3.986838 8.745397 3.248934 5.385658 3.789185 4.912643 6.937263 4.941442 2.520623 3.802319 1.390705 0.000000 5.738081 3.985587 7.432133 3.896199 5.685417 3.131448 5.502304 7.006515 5.302036 2.506631 3.864979 1.390198 2.391212 0.000000 2.703480 6.366291 4.517459 3.956180 2.885034 1.383924 3.307498 3.782365 3.025296 4.134590 2.364176 4.028619 4.791963 3.835035 0.000000 7.597488 2.701259 8.729072 4.544729 5.990771 4.587788 5.265828 7.202636 5.841208 3.798044 4.795511 2.417475 1.385988 2.771648 5.304023 0.000000 6.701142 2.700261 7.407782 5.034420 6.270368 4.062328 5.830999 7.277302 6.157237 3.789587 4.850668 2.418463 2.773652 1.386207 4.457265 2.411475 0.000000 3.846448 8.368170 5.223410 5.098204 1.336951 3.749732 2.188535 1.308399 2.505827 6.233448 3.519555 6.316370 6.583025 6.600830 3.220923 7.090485 7.114104 0.000000 1.730844 7.648364 3.976514 4.820690 3.380722 2.443222 4.140086 3.934150 3.527010 5.108054 3.209425 5.243176 6.117621 4.990093 1.395123 6.683988 5.667183 3.240281 0.000000 3.986958 5.476769 3.982173 4.827851 3.384317 2.394053 3.293142 3.698792 3.931210 4.817644 3.345776 4.264869 4.788373 3.838600 1.395487 4.925593 4.007546 3.626056 2.388433 0.000000 7.558184 1.733924 8.077936 5.284192 6.396350 4.689436 5.706257 7.359909 6.381345 4.279842 5.234393 2.778619 2.390182 2.388675 5.143158 1.386013 1.385232 7.332459 6.469873 4.552131 0.000000 2.689289 8.128912 2.692682 6.170562 4.190356 3.707390 4.814708 4.017025 4.667303 6.392609 4.515806 6.363415 7.183309 5.920584 2.429058 7.563467 6.372154 3.660528 1.385363 2.773974 7.179371 0.000000 4.495445 6.110253 2.700943 6.169277 4.176987 3.668713 4.085102 3.765297 4.969674 6.158625 4.605638 5.575819 6.076711 4.981651 2.421526 6.047450 4.943183 3.991579 2.764681 1.381278 5.497122 2.409849 0.000000 3.972977 7.438067 1.730051 6.731414 4.519526 4.168148 4.774267 3.920259 5.269092 6.828174 5.070140 6.490691 7.152168 5.905772 2.787411 7.276932 6.052067 4.000021 2.383869 2.388545 6.749324 1.383470 1.386236 0.000000 5.450901 7.105716 5.503540 5.504035 2.060554 4.236831 1.307815 1.349156 3.437864 6.444397 4.112821 6.083148 5.969628 6.343623 3.763467 6.119206 6.494844 2.075438 4.367174 3.449621 6.373338 4.667335 3.794741 4.393356 0.000000 2.970801 8.713333 6.921233 3.240460 2.062984 2.968477 3.290471 3.893359 1.090958 4.670984 2.138480 5.344917 5.840943 5.958298 3.351870 6.806791 6.913866 2.635964 3.425856 4.462991 7.280380 4.545156 5.365292 5.389966 4.111131 0.000000 4.538887 8.074402 7.870390 2.668183 2.067233 3.327520 2.699943 4.141874 1.090640 4.359128 2.156817 4.872358 4.969147 5.778797 4.030638 5.921552 6.626075 3.201340 4.615603 4.824099 6.673265 5.747351 5.904398 6.295477 3.834052 1.753027 0.000000 4.572541 6.483979 8.164125 2.402681 5.349539 2.709293 5.704714 7.157590 4.382780 1.089392 2.933774 2.152835 3.423088 2.604753 3.906066 4.569765 3.989466 6.313546 4.667321 4.738601 4.780354 5.934476 5.990918 6.491555 6.771360 4.692146 4.782810 0.000000 6.062619 6.493479 9.616793 2.332040 6.019633 3.888579 6.172898 7.983624 4.963466 1.092391 3.680277 2.152168 2.863435 3.210391 5.221006 4.167787 4.414646 7.185031 6.154349 5.898404 4.786057 7.454744 7.241057 7.916682 7.380084 5.437132 4.987576 1.757211 0.000000 7.092757 4.831907 9.438896 3.004552 5.399926 4.213138 4.941912 7.097683 4.833881 2.735547 3.891750 2.149612 1.083239 3.378666 5.328073 2.130730 3.856799 6.683906 6.613688 5.457781 3.366696 7.753938 6.779935 7.811263 6.098959 5.746190 4.626016 3.789538 2.839095 0.000000 5.231160 4.831850 7.141593 4.155202 5.919047 3.091864 5.946481 7.213406 5.469516 2.708101 3.994636 2.145932 3.376420 1.082475 3.682816 3.854026 2.131823 6.709688 4.611129 3.883368 3.365619 5.517342 4.924144 5.641524 6.736505 5.951911 6.075702 2.346098 3.437208 4.280350 0.000000 8.457588 2.851542 9.408995 5.189222 6.434923 5.438739 5.555939 7.555988 6.371061 4.664070 5.502609 3.395643 2.144540 3.853296 6.125189 1.081653 3.392757 7.550852 7.518907 5.668557 2.149417 8.366263 6.731589 8.009869 6.362878 7.394585 6.311772 5.525981 4.927322 2.451616 4.935667 0.000000 6.976839 2.851980 7.109164 5.936725 6.888199 4.632547 6.478544 7.677522 6.876211 4.650627 5.584489 3.396118 3.855345 2.144560 4.772186 3.393598 1.081709 7.585639 5.843183 4.184080 2.149805 6.356508 4.866348 5.921362 6.989553 7.565259 7.450537 4.657105 5.295587 4.938495 2.453480 4.289336 0.000000 3.364263 9.230566 5.266469 5.450943 2.128139 4.109544 3.214893 2.138715 2.844405 6.612424 3.887827 6.881323 7.302456 7.136797 3.546395 7.915066 7.767912 1.079039 3.145016 4.196169 8.122987 3.496887 4.458440 4.138212 3.134281 2.532221 3.593180 6.550692 7.547344 7.402280 7.101281 8.446251 8.194946 0.000000 4.838662 4.478025 4.839226 4.655910 3.646577 2.597281 3.204993 4.122293 4.144845 4.517713 3.429477 3.686139 3.983395 3.300639 2.135937 3.942618 3.252960 4.158636 3.367065 1.081799 3.580355 3.855697 2.138514 3.371826 3.508613 4.880418 4.865115 4.641644 5.545589 4.699793 3.627013 4.638557 3.557931 4.893247 0.000000 2.826769 9.182251 2.845643 6.924276 4.908832 4.583324 5.670743 4.612863 5.328187 7.201210 5.301900 7.301481 8.179627 6.863382 3.405107 8.613459 7.370054 4.203069 2.144200 3.855274 8.228567 1.081315 3.392799 2.149369 5.460788 5.008046 6.400799 6.655874 8.232341 8.721973 6.368435 9.428740 7.313236 3.780863 4.936976 0.000000 5.576771 5.757741 2.856255 6.924827 4.891617 4.529427 4.541976 4.220690 5.797497 6.830445 5.440228 6.049229 6.388537 5.375184 3.396849 6.122355 5.053561 4.711768 3.846005 2.136820 5.455236 3.391590 1.081339 2.150626 4.086871 6.291472 6.653643 6.746663 7.887429 7.135150 5.434529 6.707949 4.869063 5.285445 2.461382 4.289779 0.000000 6.425653 6.841016 5.756327 6.258484 3.100965 5.010433 2.089301 2.139868 4.422595 7.073130 4.969698 6.515682 6.234649 6.710770 4.510131 6.153543 6.646682 3.116058 5.202288 3.898994 6.359561 5.364728 4.081637 4.839661 1.078806 5.162640 4.724889 7.468632 7.987668 6.393825 7.201338 6.261439 7.097541 4.146045 3.766823 6.186083 4.088708 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2090531 0.1284341 0.1042358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.552082 0.000000 5.425280 9.866995 0.000000 4.677308 7.001964 8.511105 0.000000 4.269190 7.942701 5.983042 3.880122 0.000000 3.059345 6.628988 5.957860 2.652721 3.014149 0.000000 5.409545 7.042841 6.442232 4.157723 1.358458 3.485861 0.000000 5.505556 8.616313 5.080250 5.999253 2.186555 4.641088 2.258491 0.000000 3.630792 8.130396 6.736045 2.742536 1.452342 2.504738 2.446939 3.604383 0.000000 5.143578 6.058654 8.735976 1.847541 5.167074 2.893585 5.290287 7.094295 4.224922 0.000000 3.412029 7.076629 6.784098 1.768975 2.476601 1.268314 3.037159 4.501875 1.529154 2.810738 0.000000 5.975231 4.552941 8.642651 2.812176 5.377538 3.219327 5.151522 7.032412 4.797170 1.505721 3.397356 0.000000 7.198898 4.023759 9.648410 3.406250 5.921381 4.328639 5.431859 7.509414 5.447383 2.523128 4.258288 1.399431 0.000000 5.869688 4.025393 7.806380 3.812796 5.567281 3.158024 5.321339 6.916593 5.229201 2.524029 3.806678 1.397459 2.406661 0.000000 2.744978 7.118421 4.558481 3.991649 2.952965 1.400884 3.531700 3.984553 2.968873 4.250502 2.357187 4.395556 5.482756 3.985512 0.000000 8.155011 2.732694 9.889445 4.666599 6.569564 5.163652 5.847573 7.851574 6.362815 3.808703 5.249071 2.430564 1.391701 2.790611 6.110129 0.000000 7.001545 2.731579 8.087879 4.975851 6.253045 4.224564 5.747610 7.285202 6.178772 3.810206 4.889558 2.429487 2.788541 1.393846 4.802419 2.427399 0.000000 4.364579 8.812336 5.146940 5.131199 1.346780 3.844747 2.213206 1.323335 2.528924 6.335186 3.581306 6.529795 7.149391 6.532393 3.292154 7.713248 7.143680 0.000000 1.763149 8.456119 4.012790 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3.413025 2.155722 3.873499 7.062182 1.082897 3.406986 8.382358 8.422167 6.868072 2.154793 9.433220 8.057407 9.253618 7.246362 8.049061 7.010124 5.543266 4.835366 2.470917 4.956078 0.000000 7.223064 2.870833 7.673817 5.837905 6.698970 4.660168 6.213073 7.482469 6.759739 4.679319 5.510446 3.411188 3.871414 2.156419 4.956146 3.407436 1.082879 7.430398 6.132384 4.413264 2.153073 6.767698 5.245234 6.370045 6.730872 7.452896 7.352252 4.714382 5.418387 4.956351 2.474138 4.299436 0.000000 3.874603 9.674091 4.923673 5.530399 2.133539 4.163343 3.239086 2.154641 2.857611 6.740134 3.947510 7.111563 7.859163 7.099173 3.493661 8.520827 7.822764 1.078730 3.260420 3.902381 8.486993 3.459910 4.061228 3.840743 3.161584 2.524869 3.574977 6.602391 7.644002 8.140073 6.774335 9.244933 8.074205 0.000000 4.884790 5.452749 4.880698 4.734350 3.490453 2.617679 3.211118 3.913050 4.046569 4.741093 3.418681 4.175540 4.915565 3.471227 2.140917 5.059951 3.661346 3.894593 3.378943 1.082988 4.479865 3.872816 2.147118 3.381893 3.460220 4.641798 4.880797 4.681196 5.818562 5.707503 3.304713 5.921581 3.664514 4.547616 0.000000 2.843069 10.192980 2.869699 6.925767 5.077716 4.609565 6.035595 5.143170 5.251159 7.283969 5.292615 7.670551 8.855877 7.132588 3.418816 9.484524 7.887349 4.470717 2.151225 3.871578 9.028869 1.081737 3.407948 2.156579 6.007457 4.697113 6.294273 6.606077 8.230072 9.436178 6.311715 10.456822 7.755662 3.864240 4.954509 0.000000 5.623927 7.122146 2.877775 6.991426 4.749865 4.565886 4.658241 4.038958 5.653080 7.066350 5.424809 6.579016 7.356811 5.683095 3.412144 7.357215 5.669494 4.396773 3.860965 2.147967 6.554682 3.404653 1.082397 2.154785 4.194984 5.934164 6.602910 6.806593 8.156256 8.179824 5.283980 8.172823 5.273586 4.786968 2.478885 4.302039 0.000000 6.985188 7.258955 6.357458 6.170859 3.132771 5.183121 2.101755 2.155386 4.473220 7.089847 5.026685 6.637466 6.753347 6.539258 4.847468 6.774954 6.562953 3.144555 5.708826 4.172357 6.670110 5.961168 4.479138 5.387967 1.079327 5.198149 4.775277 7.424082 8.010046 7.127151 6.754572 7.165394 6.802370 4.174808 3.820420 6.841834 4.395817 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177194 0.1065323 0.0937134 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= 676 675 676 676 676 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.8486791638 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480866779 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.5985705351 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529196829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.8846601477 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510101617 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2718.9686182843 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507051570 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.0862229102 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505296108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9407581801 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508899149 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2732.4517696639 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509981293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.2774330637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509003592 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.6097217935 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510209072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.5760708909 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510140991 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9911240136 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509303261 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.9926602790 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509021042 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.3591504636 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508475789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5582244246 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508661901 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.6682527463 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508733578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5324188203 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508619869 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.4981098227 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508601311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5494418637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508635660 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19836883690 -2653.40490734028 -0.206538503373 -2653.73914027994 -0.334232939668 -2653.77819933243 -0.039059052490 -2653.80247836613 -0.024279033693 -2653.80305964501 -0.000581278879 -2653.80320314096 -0.000143495958 -2653.80321227473 -0.000009133763 -2653.80321332418 -0.000001049456 -2653.80321353375 -0.000000209568 -2653.80321354457 -0.000000010821 -2653.80321354691 -0.000000002340 -2653.80321354711 -0.000000000194 -2653.80321354707 0.000000000033 -2653.80321354704 0.000000000035 -2653.80321354736 -0.000000000326 -2653.80321354686 0.000000000505 -2653.80321355 17 2.647014546001e+03 -1.186827702844e+04 3.764324888668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. 5.77574428e-01 -2.15328223e+00 -7.03271029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 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 -0.003348812 -0.010901536 -0.009758428 0.003913878 0.012267463 0.007947570 -0.010254214 0.011399585 0.000302472 0.002271724 -0.012540229 0.001448872 -0.002370981 -0.008157088 -0.008143643 0.005020999 0.005264895 -0.004381236 0.016315539 0.000321007 0.009222995 -0.011225063 0.008992008 0.005384100 -0.000147150 -0.008501914 -0.003007027 0.004441882 0.000965292 -0.005687074 -0.001940484 -0.005430529 0.001786055 0.001519104 -0.000855845 -0.001824156 0.001318171 -0.004059523 0.002560045 -0.001059996 0.001148252 -0.004589542 -0.000541925 0.002196715 0.000968244 0.001793585 -0.001426051 0.004705659 -0.000659828 0.004159941 -0.003045137 -0.011083671 -0.007340189 -0.011249151 -0.000075618 0.005465224 0.002354884 0.004163706 0.002398914 0.002775898 -0.002159063 -0.006051856 -0.003858017 -0.004331261 -0.000019825 -0.003078551 0.002132392 0.003678227 0.003221627 0.005224049 -0.005901280 -0.000342944 0.000998521 0.011522393 0.014365561 -0.000783340 0.000833080 -0.000860440 0.000702949 -0.000024012 0.001189924 -0.001071461 0.000465186 -0.000092598 0.000696030 -0.000964589 0.000627433 0.000084682 -0.000881581 0.000232711 -0.000804180 -0.000264667 -0.000838888 0.000480959 0.000393113 0.000997753 -0.000002674 0.001164655 0.000121121 0.000747453 -0.000085233 -0.000399639 0.000698092 -0.000410221 0.000374158 -0.000512706 -0.000132330 -0.000345607 -0.000471150 0.000966324 0.000587288 0.000319862 0.000346223 0.000327712 0.016315539 0.004989730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80874310774 -2653.80874456713 -0.000001459391 -2653.80874455534 0.000000011793 -2653.80874458405 -0.000000028712 -2653.80874458457 -0.000000000524 -2653.80874458496 -0.000000000391 -2653.80874458450 0.000000000465 -2653.80874458493 -0.000000000431 -2653.80874458507 -0.000000000140 -2653.80874459 9 2.646223390726e+03 -1.172001578826e+04 3.690493015234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT222650.400S Thu Jul 22 23:16:19 2021 3.18268947e-01 -2.02447672e+00 -6.30973265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087446 4.684E-9 4.579E-6 -5.5424785,7.9948574,-2.4523789,0.1740275,0.6663072,0.5569102 C01 [X(C17H13Cl3N4S1)] 0.471651 -1.8343247 -1.005349 0.000000261 0.000004645 0.000005349 0.000000398 -0.000007117 -0.000007805 0.000004718 -0.000001436 0.000002542 -0.000003591 0.000003283 -0.000002254 0.000002118 0.000002420 0.000001598 -0.000002606 -0.000001071 -0.000004050 0.000002787 0.000005196 -0.000003204 0.000006802 0.000019057 -0.000013797 -0.000002479 0.000004916 -0.000002355 0.000001169 -0.000000252 0.000000244 0.000003000 -0.000004237 0.000005080 -0.000003973 -0.000001991 -0.000005750 0.000001564 -0.000001585 -0.000000837 -0.000001097 -0.000002946 -0.000001532 0.000001173 0.000005079 0.000008111 -0.000000144 -0.000005079 -0.000004901 0.000000334 -0.000003488 -0.000002506 -0.000004638 -0.000009732 0.000013163 -0.000004741 -0.000007440 -0.000006723 -0.000000085 0.000001268 0.000000286 0.000004572 0.000007431 0.000001374 0.000001276 0.000002349 0.000005185 0.000004402 -0.000002067 -0.000000048 -0.000006994 0.000005929 -0.000000393 -0.000001771 -0.000013208 0.000013608 -0.000004894 0.000001538 0.000004463 0.000000283 0.000002206 0.000002160 -0.000002230 -0.000002338 0.000000099 -0.000002066 -0.000003431 -0.000000726 -0.000000146 -0.000001587 -0.000002117 -0.000000168 -0.000001337 -0.000001797 0.000001539 -0.000001438 -0.000003195 0.000001605 -0.000001269 -0.000003516 0.000000012 0.000001522 0.000002613 0.000000970 0.000000397 -0.000000914 -0.000001599 0.000001074 0.000002070 0.000001575 0.000001627 0.000000171 0.000002667 0.000003115 0.000000302 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-310 PAULAPLA Optimization imibenconazole_cis CONF5 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 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 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 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 14.2400000 14.2400000 13.6000000 4.5500000 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/imibenconazole_cis/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0917 1.0909 1.5057 1.0894 1.0921 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.987 121.0087 109.7931 129.1974 123.9636 102.6088 103.0579 112.3071 107.8343 108.7812 108.8881 110.8054 108.0943 113.6031 107.6377 103.2162 111.9773 111.334 108.5954 120.8205 112.3118 126.8596 120.5261 120.733 118.7405 121.1071 119.8489 119.0433 121.0049 119.6983 119.2947 122.7948 119.2981 117.7072 118.7533 120.6733 120.5734 118.8493 120.557 120.5924 109.9464 122.8121 127.2366 119.8131 118.3316 121.8553 121.4017 118.3835 120.1991 119.2059 119.2517 121.5424 118.509 120.3636 121.1264 119.0578 120.3262 120.6156 118.9874 119.5852 121.4272 114.5936 121.8941 123.5124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 74.25 -50.3245 -165.0572 2.2947 -178.672 179.7086 0.0032 -60.9465 179.0823 62.0807 118.6959 -1.2754 -118.277 -0.0935 179.1517 -179.7677 -0.5225 179.4204 0.5381 -79.4999 105.7596 0.0884 -179.924 0.1368 -179.0664 -0.1435 179.8691 132.9789 -48.0587 -107.6639 71.2985 11.0973 -169.9403 69.0949 -111.1722 -168.7029 11.0301 -46.9141 132.8188 -179.8889 -0.1993 0.3729 -179.9375 -179.9323 0.6029 -0.1946 -179.6594 -0.0923 179.9654 -179.7844 0.2733 -0.2581 -179.8487 179.2089 -0.3817 3.4447 -176.5997 178.2641 -1.7803 177.4275 -4.0059 2.4207 -179.0127 179.6835 -0.3793 -0.3741 179.563 -179.5106 0.5522 0.0798 -179.8573 -179.9161 0.4454 0.1276 -179.5109 -1.3985 178.3583 -179.9394 -0.1827 -179.1985 0.9723 0.4371 -179.3921 179.8215 -0.3503 0.0655 179.8937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00452 0.00664 0.00841 0.00980 0.01468 0.01611 0.01701 0.01713 0.01745 0.01778 0.01919 0.02044 0.02209 0.02297 0.02388 0.02460 0.02522 0.02566 0.02642 0.02686 0.02722 0.02893 0.02919 0.02926 0.03083 0.03657 0.04097 0.04886 0.05022 0.05663 0.05837 0.07026 0.07303 0.08664 0.09105 0.09128 0.10887 0.11221 0.11236 0.11524 0.11625 0.11679 0.11857 0.12184 0.12552 0.12746 0.13606 0.14258 0.15147 0.15301 0.15509 0.16453 0.17258 0.17832 0.18170 0.18406 0.19141 0.19385 0.19436 0.19979 0.20118 0.20721 0.21199 0.23322 0.23551 0.24765 0.24914 0.25102 0.25284 0.25484 0.27422 0.29304 0.31569 0.32644 0.33389 0.33731 0.33990 0.34526 0.34898 0.35536 0.35848 0.35962 0.36078 0.36152 0.36201 0.36363 0.36903 0.37092 0.37210 0.37398 0.40306 0.41110 0.41809 0.42301 0.44433 0.44707 0.45711 0.46262 0.46321 0.46579 0.48082 0.49901 0.50436 0.50987 0.55685 0.57514 0.81713 Angle between quadratic step and forces= 54.41 degrees. 1 2 0.00015809 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.33187 3.34225 3.33361 3.49135 3.34288 2.56711 2.74453 2.54505 2.39677 2.64729 2.49670 2.50074 2.57498 2.88968 2.06306 2.06152 2.84540 2.05865 2.06374 2.64454 2.64081 2.62993 2.05030 2.63399 2.04585 2.65050 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62220 2.04655 2.62384 2.04419 2.63011 2.04543 2.03963 1.78001 2.11200 1.91625 2.25492 2.16357 1.79086 1.79870 1.96013 1.88206 1.89859 1.90046 1.93392 1.88660 1.98275 1.87863 1.80146 1.95437 1.94314 1.89535 2.10872 1.96021 2.21412 2.10358 2.10719 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14317 2.08214 2.05438 2.07264 2.10615 2.10440 2.07431 2.10412 2.10473 1.91893 2.14347 2.22070 2.09113 2.06528 2.12678 2.11886 2.06618 2.09787 2.08053 2.08134 2.12131 2.06837 2.10074 2.11405 2.07795 2.10009 2.10514 2.07672 2.08716 2.11930 2.00004 2.12745 2.15570 1.29591 -0.87833 -2.88079 0.04005 -3.11842 3.13651 0.00006 -1.06372 3.12558 1.08351 2.07163 -0.02226 -2.06432 -0.00163 3.12679 -3.13754 -0.00912 3.13148 0.00939 -1.38754 1.84585 0.00154 -3.14027 0.00239 -3.12530 -0.00251 3.13931 2.32092 -0.83878 -1.87909 1.24439 0.19368 -2.96602 1.20593 -1.94032 -2.94442 0.19251 -0.81881 2.31813 -3.13965 -0.00348 0.00651 -3.14050 -3.14041 0.01052 -0.00340 -3.13565 -0.00161 3.14099 -3.13783 0.00477 -0.00450 -3.13895 3.12779 -0.00666 0.06012 -3.08225 3.11129 -0.03107 3.09669 -0.06992 0.04225 -3.12436 3.13607 -0.00662 -0.00653 3.13397 -3.13305 0.00964 0.00139 -3.13910 -3.14013 0.00777 0.00223 -3.13306 -0.02441 3.11294 -3.14053 -0.00319 -3.12760 0.01697 0.00763 -3.13098 3.13848 -0.00611 0.00114 3.13974 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 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-0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00004 -0.00003 -0.00006 -0.00010 -0.00006 0.00001 -0.00010 -0.00013 -0.00011 -0.00017 -0.00020 -0.00019 0.00009 -0.00001 0.00016 0.00006 -0.00000 0.00004 -0.00007 -0.00004 -0.00010 0.00003 -0.00014 -0.00003 0.00015 0.00002 -0.00001 -0.00006 -0.00001 -0.00005 -0.00000 -0.00005 0.00006 0.00005 0.00007 0.00005 0.00008 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54505 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06306 2.06152 2.84539 2.05865 2.06375 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65012 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11202 1.91625 2.25490 2.16357 1.79086 1.79870 1.96016 1.88204 1.89858 1.90048 1.93389 1.88661 1.98277 1.87862 1.80144 1.95438 1.94315 1.89535 2.10872 1.96020 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14314 2.08216 2.05439 2.07264 2.10615 2.10439 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06530 2.12676 2.11885 2.06619 2.09787 2.08054 2.08135 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00004 2.12746 2.15569 1.29588 -0.87837 -2.88082 0.03999 -3.11851 3.13645 0.00006 -1.06381 3.12545 1.08340 2.07146 -0.02246 -2.06451 -0.00154 3.12677 -3.13738 -0.00906 3.13147 0.00944 -1.38760 1.84581 0.00144 -3.14024 0.00225 -3.12533 -0.00236 3.13933 2.32091 -0.83884 -1.87910 1.24434 0.19368 -2.96606 1.20600 -1.94027 -2.94435 0.19257 -0.81873 2.31819 -3.13967 -0.00349 0.00651 -3.14049 -3.14039 0.01052 -0.00339 -3.13566 -0.00162 3.14099 -3.13784 0.00476 -0.00451 -3.13898 3.12780 -0.00667 0.06009 -3.08226 3.11124 -0.03111 3.09669 -0.06991 0.04227 -3.12433 3.13608 -0.00662 -0.00652 3.13396 -3.13306 0.00964 0.00141 -3.13908 -3.14009 0.00780 0.00225 -3.13305 -0.02440 3.11294 -3.14053 -0.00319 -3.12760 0.01698 0.00765 -3.13096 3.13845 -0.00614 0.00113 3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000572 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.902513e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.7641 1.8475 1.769 1.3585 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0917 1.0909 1.5057 1.0894 1.0921 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 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 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.987 121.0087 109.7931 129.1974 123.9636 102.6088 103.0579 112.3071 107.8343 108.7812 108.8881 110.8054 108.0943 113.6031 107.6377 103.2162 111.9773 111.334 108.5954 120.8205 112.3118 126.8596 120.5261 120.733 118.7405 121.1071 119.8489 119.0433 121.0049 119.6983 119.2947 122.7948 119.2981 117.7072 118.7533 120.6733 120.5734 118.8493 120.557 120.5924 109.9464 122.8121 127.2366 119.8131 118.3316 121.8553 121.4017 118.3835 120.1991 119.2059 119.2517 121.5424 118.509 120.3636 121.1264 119.0578 120.3262 120.6156 118.9874 119.5852 121.4272 114.5936 121.8941 123.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 74.25 -50.3245 -165.0572 2.2947 -178.672 179.7086 0.0032 -60.9465 179.0823 62.0807 118.6959 -1.2754 -118.277 -0.0935 179.1517 -179.7677 -0.5225 179.4204 0.5381 -79.4999 105.7596 0.0884 -179.924 0.1368 -179.0664 -0.1435 179.8691 132.9789 -48.0587 -107.6639 71.2985 11.0973 -169.9403 69.0949 -111.1722 -168.7029 11.0301 -46.9141 132.8188 -179.8889 -0.1993 0.3729 -179.9375 -179.9323 0.6029 -0.1946 -179.6594 -0.0923 179.9654 -179.7844 0.2733 -0.2581 -179.8487 179.2089 -0.3817 3.4447 -176.5997 178.2641 -1.7803 177.4275 -4.0059 2.4207 -179.0127 179.6835 -0.3793 -0.3741 179.563 -179.5106 0.5522 0.0798 -179.8573 -179.9161 0.4454 0.1276 -179.5109 -1.3985 178.3583 -179.9394 -0.1827 -179.1985 0.9723 0.4371 -179.3921 179.8215 -0.3503 0.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2729.5494418637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508635660 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.552082 0.000000 5.425280 9.866995 0.000000 4.677308 7.001964 8.511105 0.000000 4.269190 7.942701 5.983042 3.880122 0.000000 3.059345 6.628988 5.957860 2.652721 3.014149 0.000000 5.409545 7.042841 6.442232 4.157723 1.358458 3.485861 0.000000 5.505556 8.616313 5.080250 5.999253 2.186555 4.641088 2.258491 0.000000 3.630792 8.130396 6.736045 2.742536 1.452342 2.504738 2.446939 3.604383 0.000000 5.143578 6.058654 8.735976 1.847541 5.167074 2.893585 5.290287 7.094295 4.224922 0.000000 3.412029 7.076629 6.784098 1.768975 2.476601 1.268314 3.037159 4.501875 1.529154 2.810738 0.000000 5.975231 4.552941 8.642651 2.812176 5.377538 3.219327 5.151522 7.032412 4.797170 1.505721 3.397356 0.000000 7.198898 4.023759 9.648410 3.406250 5.921381 4.328639 5.431859 7.509414 5.447383 2.523128 4.258288 1.399431 0.000000 5.869688 4.025393 7.806380 3.812796 5.567281 3.158024 5.321339 6.916593 5.229201 2.524029 3.806678 1.397459 2.406661 0.000000 2.744978 7.118421 4.558481 3.991649 2.952965 1.400884 3.531700 3.984553 2.968873 4.250502 2.357187 4.395556 5.482756 3.985512 0.000000 8.155011 2.732694 9.889445 4.666599 6.569564 5.163652 5.847573 7.851574 6.362815 3.808703 5.249071 2.430564 1.391701 2.790611 6.110129 0.000000 7.001545 2.731579 8.087879 4.975851 6.253045 4.224564 5.747610 7.285202 6.178772 3.810206 4.889558 2.429487 2.788541 1.393846 4.802419 2.427399 0.000000 4.364579 8.812336 5.146940 5.131199 1.346780 3.844747 2.213206 1.323335 2.528924 6.335186 3.581306 6.529795 7.149391 6.532393 3.292154 7.713248 7.143680 0.000000 1.763149 8.456119 4.012790 4.831468 3.556796 2.461334 4.463502 4.361668 3.481958 5.179913 3.205705 5.575185 6.744748 5.179261 1.402582 7.453828 6.063544 3.499338 0.000000 4.033715 6.463264 4.021230 4.887747 3.313155 2.419076 3.439639 3.677651 3.830430 5.006174 3.334238 4.729438 5.648693 4.049811 1.402390 5.961335 4.463466 3.467331 2.400631 0.000000 8.048425 1.768641 9.148501 5.305560 6.704465 5.099183 5.981583 7.731045 6.669998 4.290035 5.496933 2.784317 2.395328 2.396544 5.797003 1.391834 1.389721 7.694286 7.135750 5.417755 0.000000 2.715356 9.140426 2.722832 6.184555 4.314143 3.734574 5.149431 4.447795 4.577142 6.500869 4.504196 6.757940 7.902411 6.185704 2.441961 8.471491 6.885609 3.836196 1.391395 2.789866 7.997374 0.000000 4.541558 7.314886 2.733753 6.221691 4.098395 3.699652 4.267800 3.754618 4.837923 6.358312 4.588391 6.068828 6.976532 5.265558 2.433101 7.176032 5.513502 3.790195 2.778582 1.387606 6.492684 2.424911 0.000000 4.005167 8.618284 1.764069 6.757616 4.524275 4.193833 5.041467 4.139337 5.134842 6.986836 5.045992 6.949299 7.983439 6.205449 2.794508 8.332096 6.634395 3.949256 2.389150 2.395525 7.701385 1.388475 1.391795 0.000000 5.989683 7.524624 5.903938 5.445627 2.091545 4.394067 1.321199 1.362620 3.486845 6.483299 4.172168 6.232325 6.513059 6.194910 4.045832 6.746160 6.440305 2.103036 4.816655 3.609689 6.697990 5.156894 4.023370 4.781338 0.000000 2.941710 9.051157 6.537941 3.360771 2.066969 2.900343 3.322396 3.911175 1.091724 4.773119 2.147330 5.536203 6.326469 5.902015 3.126049 7.304161 6.939896 2.637962 3.173101 4.184708 7.558583 4.215797 5.017506 5.012994 4.144968 0.000000 4.533022 8.421700 7.773622 2.672398 2.078359 3.358026 2.750139 4.157031 1.090910 4.418637 2.171047 5.047336 5.474815 5.719174 4.014154 6.440761 6.654749 3.197652 4.559453 4.809739 6.956704 5.656072 5.849493 6.199959 3.876825 1.766843 0.000000 4.438456 6.546748 8.213518 2.412439 5.311804 2.627219 5.630481 7.176428 4.345913 1.089391 2.873216 2.163726 3.427635 2.642993 3.857494 4.588280 4.031775 6.337185 4.594289 4.749989 4.806513 5.897649 6.018871 6.491559 6.741580 4.687808 4.741414 0.000000 5.919106 6.536134 9.795752 2.351307 6.055349 3.938101 6.176827 8.057411 5.003585 1.092086 3.708628 2.157848 2.764924 3.314867 5.305253 4.107854 4.499987 7.263702 6.155862 6.097646 4.795966 7.498939 7.447534 8.046788 7.417086 5.508385 5.022644 1.771491 0.000000 7.564434 4.872736 10.398904 3.276077 6.143150 4.831157 5.688180 7.868896 5.533932 2.727570 4.487921 2.155682 1.084970 3.392994 6.086443 2.140109 3.873487 7.443123 7.291776 6.388686 3.376533 8.519793 7.747931 8.699349 6.856077 6.413630 5.353391 3.775550 2.643148 0.000000 5.117770 4.874235 7.121748 3.991213 5.513820 2.769191 5.491346 6.823975 5.138202 2.726387 3.687347 2.150359 3.390103 1.082616 3.422259 3.873195 2.142796 6.344465 4.452472 3.620189 3.376529 5.421439 4.755265 5.533580 6.300958 5.639736 5.784883 2.397672 3.597660 4.291426 0.000000 9.120144 2.871513 10.784643 5.368697 7.219434 6.112347 6.380304 8.440454 7.059055 4.677863 6.070768 3.413025 2.155722 3.873499 7.062182 1.082897 3.406986 8.382358 8.422167 6.868072 2.154793 9.433220 8.057407 9.253618 7.246362 8.049061 7.010124 5.543266 4.835366 2.470917 4.956078 0.000000 7.223064 2.870833 7.673817 5.837905 6.698970 4.660168 6.213073 7.482469 6.759739 4.679319 5.510446 3.411188 3.871414 2.156419 4.956146 3.407436 1.082879 7.430398 6.132384 4.413264 2.153073 6.767698 5.245234 6.370045 6.730872 7.452896 7.352252 4.714382 5.418387 4.956351 2.474138 4.299436 0.000000 3.874603 9.674091 4.923673 5.530399 2.133539 4.163343 3.239086 2.154641 2.857611 6.740134 3.947510 7.111563 7.859163 7.099173 3.493661 8.520827 7.822764 1.078730 3.260420 3.902381 8.486993 3.459910 4.061228 3.840743 3.161584 2.524869 3.574977 6.602391 7.644002 8.140073 6.774335 9.244933 8.074205 0.000000 4.884790 5.452749 4.880698 4.734350 3.490453 2.617679 3.211118 3.913050 4.046569 4.741093 3.418681 4.175540 4.915565 3.471227 2.140917 5.059951 3.661346 3.894593 3.378943 1.082988 4.479865 3.872816 2.147118 3.381893 3.460220 4.641798 4.880797 4.681196 5.818562 5.707503 3.304713 5.921581 3.664514 4.547616 0.000000 2.843069 10.192980 2.869699 6.925767 5.077716 4.609565 6.035595 5.143170 5.251159 7.283969 5.292615 7.670551 8.855877 7.132588 3.418816 9.484524 7.887349 4.470717 2.151225 3.871578 9.028869 1.081737 3.407948 2.156579 6.007457 4.697113 6.294273 6.606077 8.230072 9.436178 6.311715 10.456822 7.755662 3.864240 4.954509 0.000000 5.623927 7.122146 2.877775 6.991426 4.749865 4.565886 4.658241 4.038958 5.653080 7.066350 5.424809 6.579016 7.356811 5.683095 3.412144 7.357215 5.669494 4.396773 3.860965 2.147967 6.554682 3.404653 1.082397 2.154785 4.194984 5.934164 6.602910 6.806593 8.156256 8.179824 5.283980 8.172823 5.273586 4.786968 2.478885 4.302039 0.000000 6.985188 7.258955 6.357458 6.170859 3.132771 5.183121 2.101755 2.155386 4.473220 7.089847 5.026685 6.637466 6.753347 6.539258 4.847468 6.774954 6.562953 3.144555 5.708826 4.172357 6.670110 5.961168 4.479138 5.387967 1.079327 5.198149 4.775277 7.424082 8.010046 7.127151 6.754572 7.165394 6.802370 4.174808 3.820420 6.841834 4.395817 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177194 0.1065323 0.0937134 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874458484 -2653.80874458502 -0.000000000186 -2653.80874459 2 2.646223390932e+03 -1.172001578821e+04 3.690493014980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D+02 4.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.22D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-01 5.89D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.46D-03 5.58D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.35D-05 2.36D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.11D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.76D-11 4.39D-07. 5 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.38D-14 2.60D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.33D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.966 -27.906 437.894 40.262 24.975 288.391 467.931 -28.624 517.756 54.091 29.866 339.271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125250.900S Fri Jul 23 01:27:24 2021 3.18269000e-01 -2.02447667e+00 -6.30973107e-01 4.20966033e+02 -2.79061825e+01 4.37893833e+02 4.02618603e+01 2.49752311e+01 2.88390730e+02 -6.5975 -0.0024 -0.0023 -0.0020 7.2418 8.5347 16.1942 20.6369 35.4262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0996 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087446 1.964E-9 4.579E-6 0.2713943 0.2938302 -2653.5149143 -2653.5139702 -2653.5932861 -5.5424787,7.994858,-2.4523794,0.1740259,0.666307,0.5569103 C01 [X(C17H13Cl3N4S1)] 0.4716511 -1.8343247 -1.0053488 -0.1074368 -0.0328864 -0.0509301 -0.0255101 -0.6407344 -0.4362787 -0.019186 -0.4113447 -0.4323711 -0.2935309 -0.2813903 -0.2295865 -0.3425593 -0.7088006 -0.405661 -0.2761733 -0.412993 -0.426474 -0.678847 0.5503309 -0.0531396 0.5106375 -0.6108145 0.0099122 -0.0371891 -0.0051952 -0.1155131 -0.893154 0.3131384 -0.1026215 0.3271655 -0.4753137 -0.073722 0.0975169 -0.0932032 -0.0943399 -0.2858774 0.0358048 0.2105567 0.2596734 -0.4112749 -0.2419953 0.3836949 -0.2123648 -0.4455577 -1.541271 0.7467001 -0.099889 1.2510335 -1.7056465 0.346941 -0.2533139 0.4155215 -0.4971697 -0.7167866 0.1810325 0.1419919 0.0777481 -0.2704033 0.0798551 -0.1564649 0.0822007 -0.1572597 -0.6544393 0.0436803 -0.0274605 0.153083 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0.000004719 -0.000001439 0.000002542 -0.000003595 0.000003282 -0.000002253 0.000002124 0.000002415 0.000001598 -0.000002602 -0.000001066 -0.000004057 0.000002789 0.000005197 -0.000003199 0.000006803 0.000019059 -0.000013794 -0.000002481 0.000004920 -0.000002355 0.000001167 -0.000000253 0.000000247 0.000003006 -0.000004251 0.000005083 -0.000003969 -0.000001988 -0.000005750 0.000001564 -0.000001582 -0.000000839 -0.000001099 -0.000002950 -0.000001531 0.000001175 0.000005087 0.000008110 -0.000000143 -0.000005079 -0.000004901 0.000000334 -0.000003488 -0.000002506 -0.000004644 -0.000009727 0.000013162 -0.000004745 -0.000007454 -0.000006730 -0.000000084 0.000001270 0.000000289 0.000004573 0.000007428 0.000001374 0.000001272 0.000002354 0.000005183 0.000004400 -0.000002065 -0.000000046 -0.000006992 0.000005933 -0.000000387 -0.000001772 -0.000013208 0.000013607 -0.000004895 0.000001537 0.000004462 0.000000283 0.000002206 0.000002160 -0.000002231 -0.000002337 0.000000097 -0.000002066 -0.000003431 -0.000000726 -0.000000146 -0.000001586 -0.000002117 -0.000000168 -0.000001337 -0.000001797 0.000001539 -0.000001438 -0.000003195 0.000001604 -0.000001268 -0.000003516 0.000000009 0.000001521 0.000002610 0.000000971 0.000000396 -0.000000914 -0.000001600 0.000001073 0.000002069 0.000001575 0.000001626 0.000000170 0.000002667 0.000003115 0.000000300 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 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 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 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 14.2400000 14.2400000 13.6000000 4.5500000 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 685 A 660 A 660 1069 685 105 105 2729.5494418637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508635660 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552082 0.000000 5.425280 9.866995 0.000000 4.677308 7.001964 8.511105 0.000000 4.269190 7.942701 5.983042 3.880122 0.000000 3.059345 6.628988 5.957860 2.652721 3.014149 0.000000 5.409545 7.042841 6.442232 4.157723 1.358458 3.485861 0.000000 5.505556 8.616313 5.080250 5.999253 2.186555 4.641088 2.258491 0.000000 3.630792 8.130396 6.736045 2.742536 1.452342 2.504738 2.446939 3.604383 0.000000 5.143578 6.058654 8.735976 1.847541 5.167074 2.893585 5.290287 7.094295 4.224922 0.000000 3.412029 7.076629 6.784098 1.768975 2.476601 1.268314 3.037159 4.501875 1.529154 2.810738 0.000000 5.975231 4.552941 8.642651 2.812176 5.377538 3.219327 5.151522 7.032412 4.797170 1.505721 3.397356 0.000000 7.198898 4.023759 9.648410 3.406250 5.921381 4.328639 5.431859 7.509414 5.447383 2.523128 4.258288 1.399431 0.000000 5.869688 4.025393 7.806380 3.812796 5.567281 3.158024 5.321339 6.916593 5.229201 2.524029 3.806678 1.397459 2.406661 0.000000 2.744978 7.118421 4.558481 3.991649 2.952965 1.400884 3.531700 3.984553 2.968873 4.250502 2.357187 4.395556 5.482756 3.985512 0.000000 8.155011 2.732694 9.889445 4.666599 6.569564 5.163652 5.847573 7.851574 6.362815 3.808703 5.249071 2.430564 1.391701 2.790611 6.110129 0.000000 7.001545 2.731579 8.087879 4.975851 6.253045 4.224564 5.747610 7.285202 6.178772 3.810206 4.889558 2.429487 2.788541 1.393846 4.802419 2.427399 0.000000 4.364579 8.812336 5.146940 5.131199 1.346780 3.844747 2.213206 1.323335 2.528924 6.335186 3.581306 6.529795 7.149391 6.532393 3.292154 7.713248 7.143680 0.000000 1.763149 8.456119 4.012790 4.831468 3.556796 2.461334 4.463502 4.361668 3.481958 5.179913 3.205705 5.575185 6.744748 5.179261 1.402582 7.453828 6.063544 3.499338 0.000000 4.033715 6.463264 4.021230 4.887747 3.313155 2.419076 3.439639 3.677651 3.830430 5.006174 3.334238 4.729438 5.648693 4.049811 1.402390 5.961335 4.463466 3.467331 2.400631 0.000000 8.048425 1.768641 9.148501 5.305560 6.704465 5.099183 5.981583 7.731045 6.669998 4.290035 5.496933 2.784317 2.395328 2.396544 5.797003 1.391834 1.389721 7.694286 7.135750 5.417755 0.000000 2.715356 9.140426 2.722832 6.184555 4.314143 3.734574 5.149431 4.447795 4.577142 6.500869 4.504196 6.757940 7.902411 6.185704 2.441961 8.471491 6.885609 3.836196 1.391395 2.789866 7.997374 0.000000 4.541558 7.314886 2.733753 6.221691 4.098395 3.699652 4.267800 3.754618 4.837923 6.358312 4.588391 6.068828 6.976532 5.265558 2.433101 7.176032 5.513502 3.790195 2.778582 1.387606 6.492684 2.424911 0.000000 4.005167 8.618284 1.764069 6.757616 4.524275 4.193833 5.041467 4.139337 5.134842 6.986836 5.045992 6.949299 7.983439 6.205449 2.794508 8.332096 6.634395 3.949256 2.389150 2.395525 7.701385 1.388475 1.391795 0.000000 5.989683 7.524624 5.903938 5.445627 2.091545 4.394067 1.321199 1.362620 3.486845 6.483299 4.172168 6.232325 6.513059 6.194910 4.045832 6.746160 6.440305 2.103036 4.816655 3.609689 6.697990 5.156894 4.023370 4.781338 0.000000 2.941710 9.051157 6.537941 3.360771 2.066969 2.900343 3.322396 3.911175 1.091724 4.773119 2.147330 5.536203 6.326469 5.902015 3.126049 7.304161 6.939896 2.637962 3.173101 4.184708 7.558583 4.215797 5.017506 5.012994 4.144968 0.000000 4.533022 8.421700 7.773622 2.672398 2.078359 3.358026 2.750139 4.157031 1.090910 4.418637 2.171047 5.047336 5.474815 5.719174 4.014154 6.440761 6.654749 3.197652 4.559453 4.809739 6.956704 5.656072 5.849493 6.199959 3.876825 1.766843 0.000000 4.438456 6.546748 8.213518 2.412439 5.311804 2.627219 5.630481 7.176428 4.345913 1.089391 2.873216 2.163726 3.427635 2.642993 3.857494 4.588280 4.031775 6.337185 4.594289 4.749989 4.806513 5.897649 6.018871 6.491559 6.741580 4.687808 4.741414 0.000000 5.919106 6.536134 9.795752 2.351307 6.055349 3.938101 6.176827 8.057411 5.003585 1.092086 3.708628 2.157848 2.764924 3.314867 5.305253 4.107854 4.499987 7.263702 6.155862 6.097646 4.795966 7.498939 7.447534 8.046788 7.417086 5.508385 5.022644 1.771491 0.000000 7.564434 4.872736 10.398904 3.276077 6.143150 4.831157 5.688180 7.868896 5.533932 2.727570 4.487921 2.155682 1.084970 3.392994 6.086443 2.140109 3.873487 7.443123 7.291776 6.388686 3.376533 8.519793 7.747931 8.699349 6.856077 6.413630 5.353391 3.775550 2.643148 0.000000 5.117770 4.874235 7.121748 3.991213 5.513820 2.769191 5.491346 6.823975 5.138202 2.726387 3.687347 2.150359 3.390103 1.082616 3.422259 3.873195 2.142796 6.344465 4.452472 3.620189 3.376529 5.421439 4.755265 5.533580 6.300958 5.639736 5.784883 2.397672 3.597660 4.291426 0.000000 9.120144 2.871513 10.784643 5.368697 7.219434 6.112347 6.380304 8.440454 7.059055 4.677863 6.070768 3.413025 2.155722 3.873499 7.062182 1.082897 3.406986 8.382358 8.422167 6.868072 2.154793 9.433220 8.057407 9.253618 7.246362 8.049061 7.010124 5.543266 4.835366 2.470917 4.956078 0.000000 7.223064 2.870833 7.673817 5.837905 6.698970 4.660168 6.213073 7.482469 6.759739 4.679319 5.510446 3.411188 3.871414 2.156419 4.956146 3.407436 1.082879 7.430398 6.132384 4.413264 2.153073 6.767698 5.245234 6.370045 6.730872 7.452896 7.352252 4.714382 5.418387 4.956351 2.474138 4.299436 0.000000 3.874603 9.674091 4.923673 5.530399 2.133539 4.163343 3.239086 2.154641 2.857611 6.740134 3.947510 7.111563 7.859163 7.099173 3.493661 8.520827 7.822764 1.078730 3.260420 3.902381 8.486993 3.459910 4.061228 3.840743 3.161584 2.524869 3.574977 6.602391 7.644002 8.140073 6.774335 9.244933 8.074205 0.000000 4.884790 5.452749 4.880698 4.734350 3.490453 2.617679 3.211118 3.913050 4.046569 4.741093 3.418681 4.175540 4.915565 3.471227 2.140917 5.059951 3.661346 3.894593 3.378943 1.082988 4.479865 3.872816 2.147118 3.381893 3.460220 4.641798 4.880797 4.681196 5.818562 5.707503 3.304713 5.921581 3.664514 4.547616 0.000000 2.843069 10.192980 2.869699 6.925767 5.077716 4.609565 6.035595 5.143170 5.251159 7.283969 5.292615 7.670551 8.855877 7.132588 3.418816 9.484524 7.887349 4.470717 2.151225 3.871578 9.028869 1.081737 3.407948 2.156579 6.007457 4.697113 6.294273 6.606077 8.230072 9.436178 6.311715 10.456822 7.755662 3.864240 4.954509 0.000000 5.623927 7.122146 2.877775 6.991426 4.749865 4.565886 4.658241 4.038958 5.653080 7.066350 5.424809 6.579016 7.356811 5.683095 3.412144 7.357215 5.669494 4.396773 3.860965 2.147967 6.554682 3.404653 1.082397 2.154785 4.194984 5.934164 6.602910 6.806593 8.156256 8.179824 5.283980 8.172823 5.273586 4.786968 2.478885 4.302039 0.000000 6.985188 7.258955 6.357458 6.170859 3.132771 5.183121 2.101755 2.155386 4.473220 7.089847 5.026685 6.637466 6.753347 6.539258 4.847468 6.774954 6.562953 3.144555 5.708826 4.172357 6.670110 5.961168 4.479138 5.387967 1.079327 5.198149 4.775277 7.424082 8.010046 7.127151 6.754572 7.165394 6.802370 4.174808 3.820420 6.841834 4.395817 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177194 0.1065323 0.0937134 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874458463 -2653.80874458494 -0.000000000314 -2653.80874458 2 2.646223390866e+03 -1.172001578656e+04 3.690493013394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT2066.100S Fri Jul 23 01:29:59 2021 GINC-CIBELES2-310 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=4.045e-10 Dipole=0.471651,-1.8343247,-1.0053488 Quadrupole=-5.5424786,7.9948579,-2.4523793,0.174026,0.6663069,0.5569103 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1678244835 -1.4609698495 -2.8822903883 0 4.9943594859 2.5305478565 2.0180346519 0 -4.3583745857 3.1568943426 -1.0628157031 0 1.455789624 -3.0199267104 -0.3690678669 0 -1.7322272913 -1.6416851697 1.3607720118 0 0.0766783486 -0.8182254984 -0.9052527539 0 -1.0115750613 -1.1287789319 2.3917890505 0 -3.1235891426 -0.3291718628 2.4202270809 0 -1.1326337806 -2.5684339162 0.416884875 0 2.691945083 -1.9968404975 -1.2848318268 0 0.0474397918 -1.9500790402 -0.3336991618 0 3.2656992901 -0.8698445152 -0.4675907206 0 4.1193843927 -1.1354725092 0.6090106189 0 2.9614794445 0.4597493006 -0.771764165 0 -1.0023152054 0.0749212551 -0.9284401176 0 4.6546666564 -0.1033141779 1.3738330209 0 3.4905394583 1.507433218 -0.019926624 0 -2.9867937714 -1.1530180739 1.3936893306 0 -2.0858290197 -0.0653365477 -1.8079635682 0 -0.9625528377 1.2203312557 -0.1202614272 0 4.3275525181 1.2099127194 1.0488181788 0 -3.1133790233 0.8712238825 -1.8625082551 0 -1.982635653 2.1606002107 -0.1481213199 0 -3.0516285698 1.972637708 -1.0193370139 0 -1.8889073897 -0.3475490427 2.9963826443 0 -1.9002613291 -2.8537743518 -0.3050507109 0 -0.8227011782 -3.4657366149 0.9543543493 0 2.2135817764 -1.6377575247 -2.1953261713 0 3.4619926656 -2.7212834933 -1.5584401852 0 4.3684378163 -2.1611110774 0.8604014757 0 2.2983186875 0.6827522837 -1.5979274194 0 5.3141317754 -0.3169215651 2.2057851858 0 3.2480104124 2.5350080882 -0.2605451642 0 -3.734712495 -1.4127848655 0.6610255981 0 -0.1224571049 1.3477148745 0.5512120396 0 -3.941766516 0.7349796866 -2.5446862921 0 -1.9470458139 3.0250220885 0.5023342201 0 -1.6329801357 0.2239144588 3.8755171123 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 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 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 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 14.2400000 14.2400000 13.6000000 4.5500000 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 685 A 660 A 660 1069 685 105 105 2729.5494418637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508635660 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552082 0.000000 5.425280 9.866995 0.000000 4.677308 7.001964 8.511105 0.000000 4.269190 7.942701 5.983042 3.880122 0.000000 3.059345 6.628988 5.957860 2.652721 3.014149 0.000000 5.409545 7.042841 6.442232 4.157723 1.358458 3.485861 0.000000 5.505556 8.616313 5.080250 5.999253 2.186555 4.641088 2.258491 0.000000 3.630792 8.130396 6.736045 2.742536 1.452342 2.504738 2.446939 3.604383 0.000000 5.143578 6.058654 8.735976 1.847541 5.167074 2.893585 5.290287 7.094295 4.224922 0.000000 3.412029 7.076629 6.784098 1.768975 2.476601 1.268314 3.037159 4.501875 1.529154 2.810738 0.000000 5.975231 4.552941 8.642651 2.812176 5.377538 3.219327 5.151522 7.032412 4.797170 1.505721 3.397356 0.000000 7.198898 4.023759 9.648410 3.406250 5.921381 4.328639 5.431859 7.509414 5.447383 2.523128 4.258288 1.399431 0.000000 5.869688 4.025393 7.806380 3.812796 5.567281 3.158024 5.321339 6.916593 5.229201 2.524029 3.806678 1.397459 2.406661 0.000000 2.744978 7.118421 4.558481 3.991649 2.952965 1.400884 3.531700 3.984553 2.968873 4.250502 2.357187 4.395556 5.482756 3.985512 0.000000 8.155011 2.732694 9.889445 4.666599 6.569564 5.163652 5.847573 7.851574 6.362815 3.808703 5.249071 2.430564 1.391701 2.790611 6.110129 0.000000 7.001545 2.731579 8.087879 4.975851 6.253045 4.224564 5.747610 7.285202 6.178772 3.810206 4.889558 2.429487 2.788541 1.393846 4.802419 2.427399 0.000000 4.364579 8.812336 5.146940 5.131199 1.346780 3.844747 2.213206 1.323335 2.528924 6.335186 3.581306 6.529795 7.149391 6.532393 3.292154 7.713248 7.143680 0.000000 1.763149 8.456119 4.012790 4.831468 3.556796 2.461334 4.463502 4.361668 3.481958 5.179913 3.205705 5.575185 6.744748 5.179261 1.402582 7.453828 6.063544 3.499338 0.000000 4.033715 6.463264 4.021230 4.887747 3.313155 2.419076 3.439639 3.677651 3.830430 5.006174 3.334238 4.729438 5.648693 4.049811 1.402390 5.961335 4.463466 3.467331 2.400631 0.000000 8.048425 1.768641 9.148501 5.305560 6.704465 5.099183 5.981583 7.731045 6.669998 4.290035 5.496933 2.784317 2.395328 2.396544 5.797003 1.391834 1.389721 7.694286 7.135750 5.417755 0.000000 2.715356 9.140426 2.722832 6.184555 4.314143 3.734574 5.149431 4.447795 4.577142 6.500869 4.504196 6.757940 7.902411 6.185704 2.441961 8.471491 6.885609 3.836196 1.391395 2.789866 7.997374 0.000000 4.541558 7.314886 2.733753 6.221691 4.098395 3.699652 4.267800 3.754618 4.837923 6.358312 4.588391 6.068828 6.976532 5.265558 2.433101 7.176032 5.513502 3.790195 2.778582 1.387606 6.492684 2.424911 0.000000 4.005167 8.618284 1.764069 6.757616 4.524275 4.193833 5.041467 4.139337 5.134842 6.986836 5.045992 6.949299 7.983439 6.205449 2.794508 8.332096 6.634395 3.949256 2.389150 2.395525 7.701385 1.388475 1.391795 0.000000 5.989683 7.524624 5.903938 5.445627 2.091545 4.394067 1.321199 1.362620 3.486845 6.483299 4.172168 6.232325 6.513059 6.194910 4.045832 6.746160 6.440305 2.103036 4.816655 3.609689 6.697990 5.156894 4.023370 4.781338 0.000000 2.941710 9.051157 6.537941 3.360771 2.066969 2.900343 3.322396 3.911175 1.091724 4.773119 2.147330 5.536203 6.326469 5.902015 3.126049 7.304161 6.939896 2.637962 3.173101 4.184708 7.558583 4.215797 5.017506 5.012994 4.144968 0.000000 4.533022 8.421700 7.773622 2.672398 2.078359 3.358026 2.750139 4.157031 1.090910 4.418637 2.171047 5.047336 5.474815 5.719174 4.014154 6.440761 6.654749 3.197652 4.559453 4.809739 6.956704 5.656072 5.849493 6.199959 3.876825 1.766843 0.000000 4.438456 6.546748 8.213518 2.412439 5.311804 2.627219 5.630481 7.176428 4.345913 1.089391 2.873216 2.163726 3.427635 2.642993 3.857494 4.588280 4.031775 6.337185 4.594289 4.749989 4.806513 5.897649 6.018871 6.491559 6.741580 4.687808 4.741414 0.000000 5.919106 6.536134 9.795752 2.351307 6.055349 3.938101 6.176827 8.057411 5.003585 1.092086 3.708628 2.157848 2.764924 3.314867 5.305253 4.107854 4.499987 7.263702 6.155862 6.097646 4.795966 7.498939 7.447534 8.046788 7.417086 5.508385 5.022644 1.771491 0.000000 7.564434 4.872736 10.398904 3.276077 6.143150 4.831157 5.688180 7.868896 5.533932 2.727570 4.487921 2.155682 1.084970 3.392994 6.086443 2.140109 3.873487 7.443123 7.291776 6.388686 3.376533 8.519793 7.747931 8.699349 6.856077 6.413630 5.353391 3.775550 2.643148 0.000000 5.117770 4.874235 7.121748 3.991213 5.513820 2.769191 5.491346 6.823975 5.138202 2.726387 3.687347 2.150359 3.390103 1.082616 3.422259 3.873195 2.142796 6.344465 4.452472 3.620189 3.376529 5.421439 4.755265 5.533580 6.300958 5.639736 5.784883 2.397672 3.597660 4.291426 0.000000 9.120144 2.871513 10.784643 5.368697 7.219434 6.112347 6.380304 8.440454 7.059055 4.677863 6.070768 3.413025 2.155722 3.873499 7.062182 1.082897 3.406986 8.382358 8.422167 6.868072 2.154793 9.433220 8.057407 9.253618 7.246362 8.049061 7.010124 5.543266 4.835366 2.470917 4.956078 0.000000 7.223064 2.870833 7.673817 5.837905 6.698970 4.660168 6.213073 7.482469 6.759739 4.679319 5.510446 3.411188 3.871414 2.156419 4.956146 3.407436 1.082879 7.430398 6.132384 4.413264 2.153073 6.767698 5.245234 6.370045 6.730872 7.452896 7.352252 4.714382 5.418387 4.956351 2.474138 4.299436 0.000000 3.874603 9.674091 4.923673 5.530399 2.133539 4.163343 3.239086 2.154641 2.857611 6.740134 3.947510 7.111563 7.859163 7.099173 3.493661 8.520827 7.822764 1.078730 3.260420 3.902381 8.486993 3.459910 4.061228 3.840743 3.161584 2.524869 3.574977 6.602391 7.644002 8.140073 6.774335 9.244933 8.074205 0.000000 4.884790 5.452749 4.880698 4.734350 3.490453 2.617679 3.211118 3.913050 4.046569 4.741093 3.418681 4.175540 4.915565 3.471227 2.140917 5.059951 3.661346 3.894593 3.378943 1.082988 4.479865 3.872816 2.147118 3.381893 3.460220 4.641798 4.880797 4.681196 5.818562 5.707503 3.304713 5.921581 3.664514 4.547616 0.000000 2.843069 10.192980 2.869699 6.925767 5.077716 4.609565 6.035595 5.143170 5.251159 7.283969 5.292615 7.670551 8.855877 7.132588 3.418816 9.484524 7.887349 4.470717 2.151225 3.871578 9.028869 1.081737 3.407948 2.156579 6.007457 4.697113 6.294273 6.606077 8.230072 9.436178 6.311715 10.456822 7.755662 3.864240 4.954509 0.000000 5.623927 7.122146 2.877775 6.991426 4.749865 4.565886 4.658241 4.038958 5.653080 7.066350 5.424809 6.579016 7.356811 5.683095 3.412144 7.357215 5.669494 4.396773 3.860965 2.147967 6.554682 3.404653 1.082397 2.154785 4.194984 5.934164 6.602910 6.806593 8.156256 8.179824 5.283980 8.172823 5.273586 4.786968 2.478885 4.302039 0.000000 6.985188 7.258955 6.357458 6.170859 3.132771 5.183121 2.101755 2.155386 4.473220 7.089847 5.026685 6.637466 6.753347 6.539258 4.847468 6.774954 6.562953 3.144555 5.708826 4.172357 6.670110 5.961168 4.479138 5.387967 1.079327 5.198149 4.775277 7.424082 8.010046 7.127151 6.754572 7.165394 6.802370 4.174808 3.820420 6.841834 4.395817 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177194 0.1065323 0.0937134 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 671 671 671 671 671 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874458463 -2653.80874458485 -0.000000000220 -2653.80874458 2 2.646223390866e+03 -1.172001578656e+04 3.690493013394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1436 299.22 0.0765 0.000 105 106 0.66502 105 108 -0.11748 -2653.65646950 2 Singlet-A 4.5978 269.66 0.0410 0.000 102 106 0.18006 102 110 0.10682 105 107 0.57465 105 108 0.29671 3 Singlet-A 4.8086 257.84 0.1144 0.000 104 106 -0.28359 105 106 0.14437 105 107 -0.29072 105 108 0.50020 105 109 0.12943 105 110 0.11593 4 Singlet-A 4.8823 253.94 0.0877 0.000 104 106 0.56397 105 107 -0.17289 105 108 0.29711 105 110 -0.14337 5 Singlet-A 4.9805 248.94 0.0161 0.000 101 107 -0.11266 101 108 0.11351 103 106 0.36380 103 107 -0.21685 103 108 0.18221 104 106 -0.14114 104 107 -0.13808 104 109 -0.23277 104 110 0.17571 105 109 0.22285 105 110 -0.25865 6 Singlet-A 5.0415 245.93 0.1103 0.000 103 106 -0.28512 103 108 0.12623 104 106 0.21857 105 108 -0.10143 105 109 0.50201 105 110 0.16523 105 112 -0.14641 7 Singlet-A 5.1215 242.09 0.0076 0.000 103 106 0.16932 104 107 -0.19233 104 108 0.18432 104 109 0.10774 105 110 0.33074 105 111 -0.26202 105 112 0.38965 8 Singlet-A 5.1389 241.27 0.0139 0.000 103 106 -0.24475 104 107 0.15086 104 108 -0.21368 104 109 -0.10782 105 110 -0.20168 105 112 0.51062 9 Singlet-A 5.1670 239.95 0.0180 0.000 103 106 0.29018 103 107 0.34701 103 108 -0.24970 104 107 0.23048 104 109 0.14050 105 109 0.31466 105 110 -0.14097 105 111 -0.13096 10 Singlet-A 5.2197 237.53 0.0316 0.000 101 107 -0.14708 103 106 0.15920 104 107 0.29914 104 108 -0.15481 104 109 -0.24548 104 110 0.18419 105 109 -0.17679 105 110 0.32481 105 111 -0.23543 PT54324.900S Fri Jul 23 02:29:12 2021 GINC-CIBELES2-310 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087446 RMSD=4.225e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1678244835 -1.4609698495 -2.8822903883 0 4.9943594859 2.5305478565 2.0180346519 0 -4.3583745857 3.1568943426 -1.0628157031 0 1.455789624 -3.0199267104 -0.3690678669 0 -1.7322272913 -1.6416851697 1.3607720118 0 0.0766783486 -0.8182254984 -0.9052527539 0 -1.0115750613 -1.1287789319 2.3917890505 0 -3.1235891426 -0.3291718628 2.4202270809 0 -1.1326337806 -2.5684339162 0.416884875 0 2.691945083 -1.9968404975 -1.2848318268 0 0.0474397918 -1.9500790402 -0.3336991618 0 3.2656992901 -0.8698445152 -0.4675907206 0 4.1193843927 -1.1354725092 0.6090106189 0 2.9614794445 0.4597493006 -0.771764165 0 -1.0023152054 0.0749212551 -0.9284401176 0 4.6546666564 -0.1033141779 1.3738330209 0 3.4905394583 1.507433218 -0.019926624 0 -2.9867937714 -1.1530180739 1.3936893306 0 -2.0858290197 -0.0653365477 -1.8079635682 0 -0.9625528377 1.2203312557 -0.1202614272 0 4.3275525181 1.2099127194 1.0488181788 0 -3.1133790233 0.8712238825 -1.8625082551 0 -1.982635653 2.1606002107 -0.1481213199 0 -3.0516285698 1.972637708 -1.0193370139 0 -1.8889073897 -0.3475490427 2.9963826443 0 -1.9002613291 -2.8537743518 -0.3050507109 0 -0.8227011782 -3.4657366149 0.9543543493 0 2.2135817764 -1.6377575247 -2.1953261713 0 3.4619926656 -2.7212834933 -1.5584401852 0 4.3684378163 -2.1611110774 0.8604014757 0 2.2983186875 0.6827522837 -1.5979274194 0 5.3141317754 -0.3169215651 2.2057851858 0 3.2480104124 2.5350080882 -0.2605451642 0 -3.734712495 -1.4127848655 0.6610255981 0 -0.1224571049 1.3477148745 0.5512120396 0 -3.941766516 0.7349796866 -2.5446862921 0 -1.9470458139 3.0250220885 0.5023342201 0 -1.6329801357 0.2239144588 3.8755171123 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 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 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 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 14.2400000 14.2400000 13.6000000 4.5500000 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 1274 A 1124 A 1124 1658 1274 105 105 2729.5494418637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508635660 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552082 0.000000 5.425280 9.866995 0.000000 4.677308 7.001964 8.511105 0.000000 4.269190 7.942701 5.983042 3.880122 0.000000 3.059345 6.628988 5.957860 2.652721 3.014149 0.000000 5.409545 7.042841 6.442232 4.157723 1.358458 3.485861 0.000000 5.505556 8.616313 5.080250 5.999253 2.186555 4.641088 2.258491 0.000000 3.630792 8.130396 6.736045 2.742536 1.452342 2.504738 2.446939 3.604383 0.000000 5.143578 6.058654 8.735976 1.847541 5.167074 2.893585 5.290287 7.094295 4.224922 0.000000 3.412029 7.076629 6.784098 1.768975 2.476601 1.268314 3.037159 4.501875 1.529154 2.810738 0.000000 5.975231 4.552941 8.642651 2.812176 5.377538 3.219327 5.151522 7.032412 4.797170 1.505721 3.397356 0.000000 7.198898 4.023759 9.648410 3.406250 5.921381 4.328639 5.431859 7.509414 5.447383 2.523128 4.258288 1.399431 0.000000 5.869688 4.025393 7.806380 3.812796 5.567281 3.158024 5.321339 6.916593 5.229201 2.524029 3.806678 1.397459 2.406661 0.000000 2.744978 7.118421 4.558481 3.991649 2.952965 1.400884 3.531700 3.984553 2.968873 4.250502 2.357187 4.395556 5.482756 3.985512 0.000000 8.155011 2.732694 9.889445 4.666599 6.569564 5.163652 5.847573 7.851574 6.362815 3.808703 5.249071 2.430564 1.391701 2.790611 6.110129 0.000000 7.001545 2.731579 8.087879 4.975851 6.253045 4.224564 5.747610 7.285202 6.178772 3.810206 4.889558 2.429487 2.788541 1.393846 4.802419 2.427399 0.000000 4.364579 8.812336 5.146940 5.131199 1.346780 3.844747 2.213206 1.323335 2.528924 6.335186 3.581306 6.529795 7.149391 6.532393 3.292154 7.713248 7.143680 0.000000 1.763149 8.456119 4.012790 4.831468 3.556796 2.461334 4.463502 4.361668 3.481958 5.179913 3.205705 5.575185 6.744748 5.179261 1.402582 7.453828 6.063544 3.499338 0.000000 4.033715 6.463264 4.021230 4.887747 3.313155 2.419076 3.439639 3.677651 3.830430 5.006174 3.334238 4.729438 5.648693 4.049811 1.402390 5.961335 4.463466 3.467331 2.400631 0.000000 8.048425 1.768641 9.148501 5.305560 6.704465 5.099183 5.981583 7.731045 6.669998 4.290035 5.496933 2.784317 2.395328 2.396544 5.797003 1.391834 1.389721 7.694286 7.135750 5.417755 0.000000 2.715356 9.140426 2.722832 6.184555 4.314143 3.734574 5.149431 4.447795 4.577142 6.500869 4.504196 6.757940 7.902411 6.185704 2.441961 8.471491 6.885609 3.836196 1.391395 2.789866 7.997374 0.000000 4.541558 7.314886 2.733753 6.221691 4.098395 3.699652 4.267800 3.754618 4.837923 6.358312 4.588391 6.068828 6.976532 5.265558 2.433101 7.176032 5.513502 3.790195 2.778582 1.387606 6.492684 2.424911 0.000000 4.005167 8.618284 1.764069 6.757616 4.524275 4.193833 5.041467 4.139337 5.134842 6.986836 5.045992 6.949299 7.983439 6.205449 2.794508 8.332096 6.634395 3.949256 2.389150 2.395525 7.701385 1.388475 1.391795 0.000000 5.989683 7.524624 5.903938 5.445627 2.091545 4.394067 1.321199 1.362620 3.486845 6.483299 4.172168 6.232325 6.513059 6.194910 4.045832 6.746160 6.440305 2.103036 4.816655 3.609689 6.697990 5.156894 4.023370 4.781338 0.000000 2.941710 9.051157 6.537941 3.360771 2.066969 2.900343 3.322396 3.911175 1.091724 4.773119 2.147330 5.536203 6.326469 5.902015 3.126049 7.304161 6.939896 2.637962 3.173101 4.184708 7.558583 4.215797 5.017506 5.012994 4.144968 0.000000 4.533022 8.421700 7.773622 2.672398 2.078359 3.358026 2.750139 4.157031 1.090910 4.418637 2.171047 5.047336 5.474815 5.719174 4.014154 6.440761 6.654749 3.197652 4.559453 4.809739 6.956704 5.656072 5.849493 6.199959 3.876825 1.766843 0.000000 4.438456 6.546748 8.213518 2.412439 5.311804 2.627219 5.630481 7.176428 4.345913 1.089391 2.873216 2.163726 3.427635 2.642993 3.857494 4.588280 4.031775 6.337185 4.594289 4.749989 4.806513 5.897649 6.018871 6.491559 6.741580 4.687808 4.741414 0.000000 5.919106 6.536134 9.795752 2.351307 6.055349 3.938101 6.176827 8.057411 5.003585 1.092086 3.708628 2.157848 2.764924 3.314867 5.305253 4.107854 4.499987 7.263702 6.155862 6.097646 4.795966 7.498939 7.447534 8.046788 7.417086 5.508385 5.022644 1.771491 0.000000 7.564434 4.872736 10.398904 3.276077 6.143150 4.831157 5.688180 7.868896 5.533932 2.727570 4.487921 2.155682 1.084970 3.392994 6.086443 2.140109 3.873487 7.443123 7.291776 6.388686 3.376533 8.519793 7.747931 8.699349 6.856077 6.413630 5.353391 3.775550 2.643148 0.000000 5.117770 4.874235 7.121748 3.991213 5.513820 2.769191 5.491346 6.823975 5.138202 2.726387 3.687347 2.150359 3.390103 1.082616 3.422259 3.873195 2.142796 6.344465 4.452472 3.620189 3.376529 5.421439 4.755265 5.533580 6.300958 5.639736 5.784883 2.397672 3.597660 4.291426 0.000000 9.120144 2.871513 10.784643 5.368697 7.219434 6.112347 6.380304 8.440454 7.059055 4.677863 6.070768 3.413025 2.155722 3.873499 7.062182 1.082897 3.406986 8.382358 8.422167 6.868072 2.154793 9.433220 8.057407 9.253618 7.246362 8.049061 7.010124 5.543266 4.835366 2.470917 4.956078 0.000000 7.223064 2.870833 7.673817 5.837905 6.698970 4.660168 6.213073 7.482469 6.759739 4.679319 5.510446 3.411188 3.871414 2.156419 4.956146 3.407436 1.082879 7.430398 6.132384 4.413264 2.153073 6.767698 5.245234 6.370045 6.730872 7.452896 7.352252 4.714382 5.418387 4.956351 2.474138 4.299436 0.000000 3.874603 9.674091 4.923673 5.530399 2.133539 4.163343 3.239086 2.154641 2.857611 6.740134 3.947510 7.111563 7.859163 7.099173 3.493661 8.520827 7.822764 1.078730 3.260420 3.902381 8.486993 3.459910 4.061228 3.840743 3.161584 2.524869 3.574977 6.602391 7.644002 8.140073 6.774335 9.244933 8.074205 0.000000 4.884790 5.452749 4.880698 4.734350 3.490453 2.617679 3.211118 3.913050 4.046569 4.741093 3.418681 4.175540 4.915565 3.471227 2.140917 5.059951 3.661346 3.894593 3.378943 1.082988 4.479865 3.872816 2.147118 3.381893 3.460220 4.641798 4.880797 4.681196 5.818562 5.707503 3.304713 5.921581 3.664514 4.547616 0.000000 2.843069 10.192980 2.869699 6.925767 5.077716 4.609565 6.035595 5.143170 5.251159 7.283969 5.292615 7.670551 8.855877 7.132588 3.418816 9.484524 7.887349 4.470717 2.151225 3.871578 9.028869 1.081737 3.407948 2.156579 6.007457 4.697113 6.294273 6.606077 8.230072 9.436178 6.311715 10.456822 7.755662 3.864240 4.954509 0.000000 5.623927 7.122146 2.877775 6.991426 4.749865 4.565886 4.658241 4.038958 5.653080 7.066350 5.424809 6.579016 7.356811 5.683095 3.412144 7.357215 5.669494 4.396773 3.860965 2.147967 6.554682 3.404653 1.082397 2.154785 4.194984 5.934164 6.602910 6.806593 8.156256 8.179824 5.283980 8.172823 5.273586 4.786968 2.478885 4.302039 0.000000 6.985188 7.258955 6.357458 6.170859 3.132771 5.183121 2.101755 2.155386 4.473220 7.089847 5.026685 6.637466 6.753347 6.539258 4.847468 6.774954 6.562953 3.144555 5.708826 4.172357 6.670110 5.961168 4.479138 5.387967 1.079327 5.198149 4.775277 7.424082 8.010046 7.127151 6.754572 7.165394 6.802370 4.174808 3.820420 6.841834 4.395817 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177194 0.1065323 0.0937134 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= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.41D-07 NBFU= 1119 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= 1251 1251 1251 1251 1251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263825588 -2653.89116785115 -0.078529595272 -2653.89097825205 0.000189599104 -2653.89174847308 -0.000770221039 -2653.89178415387 -0.000035680788 -2653.89178933354 -0.000005179671 -2653.89179038820 -0.000001054653 -2653.89179041443 -0.000000026235 -2653.89179042560 -0.000000011174 -2653.89179042605 -0.000000000448 -2653.89179042608 -0.000000000023 -2653.89179042596 0.000000000116 -2653.89179043 12 2.645858691622e+03 -1.172022077743e+04 3.690979657669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT50917.300S Fri Jul 23 03:23:18 2021 GINC-CIBELES2-310 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8917904 RMSD=5.279e-09 Dipole=0.5130616,-1.8420321,-1.0054056 Quadrupole=-5.5394711,7.8518581,-2.312387,0.1205614,0.3981342,0.4490902 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1678244835 -1.4609698495 -2.8822903883 0 4.9943594859 2.5305478565 2.0180346519 0 -4.3583745857 3.1568943426 -1.0628157031 0 1.455789624 -3.0199267104 -0.3690678669 0 -1.7322272913 -1.6416851697 1.3607720118 0 0.0766783486 -0.8182254984 -0.9052527539 0 -1.0115750613 -1.1287789319 2.3917890505 0 -3.1235891426 -0.3291718628 2.4202270809 0 -1.1326337806 -2.5684339162 0.416884875 0 2.691945083 -1.9968404975 -1.2848318268 0 0.0474397918 -1.9500790402 -0.3336991618 0 3.2656992901 -0.8698445152 -0.4675907206 0 4.1193843927 -1.1354725092 0.6090106189 0 2.9614794445 0.4597493006 -0.771764165 0 -1.0023152054 0.0749212551 -0.9284401176 0 4.6546666564 -0.1033141779 1.3738330209 0 3.4905394583 1.507433218 -0.019926624 0 -2.9867937714 -1.1530180739 1.3936893306 0 -2.0858290197 -0.0653365477 -1.8079635682 0 -0.9625528377 1.2203312557 -0.1202614272 0 4.3275525181 1.2099127194 1.0488181788 0 -3.1133790233 0.8712238825 -1.8625082551 0 -1.982635653 2.1606002107 -0.1481213199 0 -3.0516285698 1.972637708 -1.0193370139 0 -1.8889073897 -0.3475490427 2.9963826443 0 -1.9002613291 -2.8537743518 -0.3050507109 0 -0.8227011782 -3.4657366149 0.9543543493 0 2.2135817764 -1.6377575247 -2.1953261713 0 3.4619926656 -2.7212834933 -1.5584401852 0 4.3684378163 -2.1611110774 0.8604014757 0 2.2983186875 0.6827522837 -1.5979274194 0 5.3141317754 -0.3169215651 2.2057851858 0 3.2480104124 2.5350080882 -0.2605451642 0 -3.734712495 -1.4127848655 0.6610255981 0 -0.1224571049 1.3477148745 0.5512120396 0 -3.941766516 0.7349796866 -2.5446862921 0 -1.9470458139 3.0250220885 0.5023342201 0 -1.6329801357 0.2239144588 3.8755171123