Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF60 octanol EM64L-G16RevC.01 25-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-2568433/Gau-22193.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568433/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF60 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 1.7257 1.7343 1.731 1.8182 1.7501 1.3332 1.4353 1.3377 1.2606 1.3869 1.3064 1.3083 1.3495 1.5139 1.0889 1.0915 1.5002 1.0891 1.0922 1.3909 1.3897 1.385 1.0832 1.3862 1.0824 1.3985 1.3935 1.3859 1.0816 1.384 1.0817 1.079 1.3855 1.3835 1.0822 1.3844 1.0813 1.3857 1.0813 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.5252 120.9945 110.0776 128.8827 123.8422 102.4576 102.5989 113.078 109.1997 108.3485 110.5957 108.2299 107.1903 112.9777 109.2822 103.7328 111.6441 111.3745 107.4075 120.0927 114.4898 125.3373 120.9318 120.4288 118.6391 121.0526 120.0984 118.8444 121.1342 119.8344 119.0279 121.3547 120.5145 117.9058 119.0938 120.2184 120.6873 119.0331 120.2233 120.7359 109.8639 123.041 127.0946 119.3657 119.1633 121.4708 121.3986 118.915 119.6852 119.4346 119.5228 121.0422 118.9866 120.1577 120.8555 119.2481 119.9824 120.769 119.2378 119.7738 120.9877 115.0013 121.8924 123.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63.5891 -61.3549 -175.6709 10.577 -172.5067 -178.0006 -0.2365 72.5412 -51.0503 -167.4871 -104.7607 131.6478 15.2109 0.2746 -179.9454 177.8123 -2.4077 -174.1867 9.2537 77.6991 -107.8658 0.1291 -179.5344 -0.1785 -179.9473 0.0283 179.6873 31.6198 -151.651 154.4393 -28.8315 -88.4197 88.3095 56.1428 -123.6843 179.7946 -0.0325 -60.1432 120.0298 -179.4013 -0.1893 0.4288 179.6408 179.7007 0.3901 -0.1303 -179.4409 -0.1046 179.6385 -179.3263 0.4168 -0.4847 -179.4766 178.8314 -0.1605 -5.059 174.7865 -179.6344 0.2111 -175.163 4.4399 -0.54 179.0629 179.2424 -0.531 -0.4995 179.7271 -178.9524 0.8209 0.0342 179.8075 179.9806 -0.1626 0.1348 179.9916 0.5151 -179.734 -179.0847 0.6661 -179.8592 -0.1671 0.2851 179.9772 179.5386 -0.1519 -0.2102 -179.9007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2785.5279466377 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.38D-07 NBFU= 658 Berny optimization. local minimum Step number 32 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00325 0.00606 0.00828 0.01279 0.01442 0.01782 0.02012 0.02143 0.02168 0.02246 0.02248 0.02252 0.02259 0.02270 0.02279 0.02286 0.02287 0.02288 0.02292 0.02307 0.02329 0.02349 0.02464 0.02645 0.02657 0.03427 0.03495 0.04888 0.05454 0.06116 0.06345 0.06798 0.07166 0.10240 0.10719 0.11915 0.14097 0.14616 0.15857 0.15956 0.15987 0.15994 0.16005 0.16021 0.16033 0.16056 0.16061 0.18694 0.20840 0.22011 0.22205 0.22777 0.23104 0.23356 0.23849 0.24006 0.24432 0.24623 0.24888 0.24954 0.25043 0.25408 0.26009 0.26407 0.28465 0.28800 0.29374 0.30854 0.32299 0.32930 0.33575 0.34358 0.34818 0.34935 0.35058 0.35116 0.35659 0.35730 0.35770 0.35797 0.35831 0.35835 0.35922 0.36128 0.36145 0.40004 0.41621 0.43315 0.43486 0.43662 0.44634 0.47111 0.47445 0.47749 0.47891 0.48169 0.48246 0.48476 0.48874 0.49162 0.50877 0.53587 0.56513 0.60352 0.66423 0.80347 0.87188 -6.34588018e-08 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 3.32171 3.34303 3.33522 3.48687 3.35226 2.56853 2.74065 2.54586 2.39722 2.65111 2.49504 2.50067 2.57523 2.88563 2.06006 2.06384 2.84824 2.05849 2.06578 2.64252 2.63889 2.63063 2.04967 2.63184 2.04780 2.65287 2.64701 2.62948 2.04644 2.62520 2.04610 2.03935 2.62941 2.62667 2.04806 2.62567 2.04424 2.62835 2.04567 2.03965 1.77181 2.11085 1.91495 2.25690 2.14237 1.79104 1.79772 1.98525 1.89673 1.88213 1.91100 1.89711 1.88931 2.00371 1.88505 1.79147 1.94461 1.94019 1.89004 2.10577 2.00364 2.17304 2.11487 2.09565 2.07262 2.11224 2.09394 2.07692 2.11379 2.08990 2.07938 2.11397 2.10835 2.05763 2.07337 2.10520 2.10461 2.07300 2.10498 2.10500 1.91988 2.14332 2.21999 2.08855 2.07168 2.12285 2.11902 2.07051 2.09364 2.08099 2.08093 2.12126 2.07061 2.09915 2.11342 2.07634 2.10092 2.10592 2.07675 2.08652 2.11991 2.00120 2.12728 2.15470 1.19569 -0.98552 -2.98000 0.06497 -3.11615 -3.11316 -0.00201 1.25388 -0.87964 -2.92395 -1.85067 2.29899 0.25468 0.00287 -3.13871 3.11072 -0.03086 -3.12566 0.05948 1.68263 -1.54695 0.00054 -3.13575 -0.00234 3.13923 0.00111 3.13731 0.60683 -2.57603 2.73246 -0.45040 -1.49009 1.61024 1.01499 -2.13684 -3.11855 0.01281 -1.00863 2.12273 3.13754 -0.01713 0.00604 3.13456 -3.12951 0.02824 0.00210 -3.12334 -0.00428 3.13406 -3.13292 0.00542 -0.01175 -3.13179 3.11379 -0.00625 -0.09815 3.05965 3.12895 0.00357 -3.06016 0.07581 -0.00379 3.13218 3.13196 -0.00575 -0.00638 3.13909 -3.12406 0.01365 -0.00402 3.13369 -3.12793 0.00890 -0.00240 3.13443 0.00284 -3.13828 -3.13305 0.00901 -3.13955 0.00136 0.00685 -3.13543 3.13932 -0.00158 -0.00274 3.13954 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00002 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 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00036 -0.00036 -0.00037 0.00005 -0.00004 0.00002 -0.00002 -0.00022 -0.00028 -0.00027 -0.00018 -0.00024 -0.00022 -0.00011 -0.00000 -0.00016 -0.00005 -0.00022 -0.00012 0.00013 0.00016 0.00016 -0.00005 0.00019 0.00008 -0.00022 -0.00001 0.00013 0.00004 0.00018 0.00009 0.00018 0.00009 0.00008 0.00022 0.00010 0.00024 0.00014 0.00029 0.00017 0.00014 0.00003 0.00000 -0.00014 -0.00015 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00011 0.00010 0.00009 0.00008 -0.00011 -0.00007 -0.00009 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00005 -0.00005 -0.00004 0.00005 0.00004 0.00003 0.00003 3.32170 3.34302 3.33520 3.48686 3.35225 2.56852 2.74065 2.54588 2.39724 2.65119 2.49505 2.50068 2.57525 2.88564 2.06005 2.06386 2.84823 2.05849 2.06578 2.64254 2.63888 2.63061 2.04967 2.63185 2.04780 2.65285 2.64702 2.62950 2.04644 2.62520 2.04610 2.03935 2.62941 2.62667 2.04806 2.62567 2.04424 2.62835 2.04567 2.03964 1.77185 2.11086 1.91497 2.25687 2.14226 1.79102 1.79771 1.98528 1.89674 1.88209 1.91103 1.89708 1.88931 2.00367 1.88509 1.79143 1.94461 1.94023 1.89006 2.10586 2.00353 2.17305 2.11486 2.09567 2.07262 2.11224 2.09395 2.07693 2.11379 2.08991 2.07937 2.11402 2.10831 2.05763 2.07338 2.10520 2.10460 2.07301 2.10497 2.10501 1.91986 2.14333 2.21999 2.08856 2.07168 2.12283 2.11903 2.07050 2.09363 2.08100 2.08093 2.12125 2.07063 2.09914 2.11341 2.07633 2.10092 2.10593 2.07675 2.08653 2.11990 2.00121 2.12727 2.15470 1.19533 -0.98588 -2.98037 0.06502 -3.11619 -3.11314 -0.00203 1.25366 -0.87993 -2.92422 -1.85085 2.29875 0.25446 0.00276 -3.13872 3.11056 -0.03091 -3.12588 0.05936 1.68276 -1.54679 0.00070 -3.13581 -0.00215 3.13931 0.00089 3.13730 0.60696 -2.57599 2.73264 -0.45031 -1.48991 1.61033 1.01507 -2.13661 -3.11845 0.01305 -1.00849 2.12301 3.13771 -0.01698 0.00607 3.13457 -3.12965 0.02809 0.00210 -3.12335 -0.00431 3.13404 -3.13293 0.00542 -0.01176 -3.13180 3.11378 -0.00626 -0.09804 3.05975 3.12904 0.00365 -3.06027 0.07573 -0.00387 3.13213 3.13198 -0.00574 -0.00636 3.13909 -3.12407 0.01366 -0.00403 3.13370 -3.12796 0.00887 -0.00241 3.13441 0.00287 -3.13824 -3.13306 0.00902 -3.13960 0.00131 0.00680 -3.13547 3.13937 -0.00154 -0.00271 3.13957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.001236 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.040814e-08 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 1.7578 1.7691 1.7649 1.8452 1.7739 1.3592 1.4503 1.3472 1.2686 1.4029 1.3203 1.3233 1.3628 1.527 1.0901 1.0921 1.5072 1.0893 1.0932 1.3984 1.3964 1.3921 1.0846 1.3927 1.0836 1.4038 1.4007 1.3915 1.0829 1.3892 1.0827 1.0792 1.3914 1.39 1.0838 1.3894 1.0818 1.3909 1.0825 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 38 101.517 120.9429 109.7185 129.311 122.7488 102.6188 103.0016 113.7463 108.6749 107.838 109.4923 108.6964 108.2494 114.8039 108.0056 102.6439 111.4178 111.1648 108.2913 120.6518 114.8 124.5057 121.1733 120.0719 118.7523 121.0226 119.9742 118.999 121.1112 119.7425 119.14 121.1218 120.7998 117.8938 118.7954 120.6192 120.5851 118.7744 120.6065 120.6075 110.0008 122.8032 127.196 119.6652 118.6983 121.6302 121.4109 118.6313 119.9569 119.232 119.2284 121.5393 118.637 120.2726 121.0898 118.9656 120.374 120.6604 118.989 119.5489 121.4621 114.6601 121.8839 123.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 68.5077 -56.4661 -170.7416 3.7224 -178.5425 -178.3708 -0.1149 71.8422 -50.3998 -167.5301 -106.0356 131.7224 14.592 0.1644 -179.8349 178.2309 -1.7683 -179.0871 3.4081 96.4076 -88.6338 0.0311 -179.6654 -0.1343 179.8649 0.0636 179.7547 34.7687 -147.5958 156.5585 -25.8061 -85.3757 92.2598 58.1544 -122.4317 -178.6799 0.734 -57.7905 121.6234 179.7677 -0.9813 0.3463 179.5972 -179.3075 1.6178 0.1205 -178.9542 -0.245 179.5686 -179.5031 0.3105 -0.673 -179.4382 178.4072 -0.358 -5.6237 175.3053 179.2757 0.2047 -175.3341 4.3433 -0.2169 179.4605 179.4478 -0.3297 -0.3658 179.8567 -178.9957 0.7818 -0.2305 179.547 -179.2171 0.5099 -0.1374 179.5896 0.1625 -179.8105 -179.5107 0.5163 -179.8827 0.078 0.3926 -179.6466 179.87 -0.0906 -0.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0511005937 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 4.511378 0.000000 5.371226 8.461693 0.000000 4.459913 6.916875 8.431225 0.000000 4.152758 7.836656 7.856748 2.923992 0.000000 2.985891 6.230955 5.901227 2.619987 3.614275 0.000000 3.737356 7.094634 8.082245 3.439947 1.333180 4.114007 0.000000 5.939668 9.062896 9.915562 4.150557 2.165752 5.638578 2.240061 0.000000 3.610783 7.603162 6.687725 2.747980 1.435268 2.467590 2.409993 3.565027 0.000000 4.643829 6.010803 8.546034 1.818161 4.575776 2.814096 4.848588 5.852987 4.161730 0.000000 3.289600 6.700930 6.738633 1.750069 2.460799 1.260637 3.108592 4.413521 1.513948 2.744251 0.000000 3.820746 4.510690 8.132999 2.772355 4.936733 2.991868 4.850215 6.286247 4.557604 1.500218 3.189269 0.000000 3.834691 3.984975 8.765682 3.248878 4.916470 3.894906 4.480309 5.935360 4.899509 2.516005 3.804835 1.390870 0.000000 3.724214 3.984943 7.405300 3.866888 5.814102 3.110028 5.743221 7.401796 5.174290 2.508702 3.786472 1.389664 2.391333 0.000000 2.702006 6.387578 4.517597 3.944732 4.206841 1.386861 4.638628 6.355216 2.916185 4.138334 2.336644 4.048452 4.856781 3.800595 0.000000 3.764471 2.700227 8.736478 4.532368 5.762959 4.695772 5.094817 6.778102 5.750652 3.793603 4.778070 2.416643 1.385023 2.771566 5.368047 0.000000 3.657356 2.699802 7.363976 5.000687 6.556449 4.067921 6.247796 8.107282 5.993673 3.790211 4.768107 2.417552 2.773213 1.386158 4.432640 2.411334 0.000000 5.477839 8.964292 9.032387 3.438358 1.337741 4.693429 2.188929 1.308276 2.502008 5.234751 3.462847 5.826178 5.762816 6.845376 5.391559 6.716629 7.677379 0.000000 1.725687 5.679573 3.978627 4.717461 4.503129 2.428512 4.572988 6.580013 3.457103 4.892976 3.150103 4.402612 4.902827 4.045487 1.398520 5.071749 4.247642 5.807403 0.000000 3.984322 7.516904 3.984375 4.895063 5.154121 2.414094 5.787149 7.305296 3.743350 5.050914 3.336037 5.160159 6.122138 4.770982 1.393513 6.664293 5.443448 6.210726 2.392058 0.000000 3.662720 1.734330 8.052846 5.256227 6.516813 4.752731 5.943192 7.813546 6.234019 4.276615 5.177505 2.776441 2.388697 2.387248 5.166156 1.385945 1.383993 7.603578 4.753354 6.348232 0.000000 2.688494 6.269659 2.693322 6.079562 5.607448 3.697584 5.655771 7.662328 4.553695 6.226317 4.455840 5.683593 6.165110 5.139874 2.428743 6.157630 5.127843 6.891846 1.385541 2.774502 5.650133 0.000000 4.495081 7.985666 2.701570 6.215985 6.140704 3.684804 6.678098 8.292518 4.770264 6.350681 4.585839 6.292594 7.179375 5.733561 2.421745 7.533252 6.163904 7.231553 2.769411 1.383509 7.055610 2.410838 0.000000 3.972664 7.417807 1.730976 6.707083 6.326107 4.170752 6.611169 8.442685 5.099995 6.840981 5.027333 6.502096 7.185685 5.878982 2.786629 7.302780 6.015703 7.524419 2.386538 2.389039 6.740988 1.384447 1.385667 0.000000 4.973229 7.939323 9.333612 4.083028 2.058020 5.277792 1.306395 1.349462 3.437983 5.585905 4.168071 5.696889 5.160861 6.742805 5.903825 5.801117 7.259517 2.074324 5.879184 7.015369 6.824518 6.944512 7.931510 7.890375 0.000000 3.088579 7.425651 5.804799 3.658056 2.067243 2.675150 2.652497 4.162101 1.088857 4.846719 2.153467 4.976059 5.272154 5.374932 2.592629 5.901753 6.000360 3.240083 2.795123 3.411489 6.226787 3.708812 4.190002 4.304013 3.813344 0.000000 4.577774 8.596740 6.897716 3.190771 2.058565 2.957922 3.281654 3.886956 1.091503 4.653276 2.125396 5.296594 5.787317 5.884969 3.337856 6.728603 6.818561 2.633006 4.118989 3.788006 7.181817 5.082522 4.809341 5.363990 4.100281 1.754849 0.000000 4.983765 6.488706 8.204572 2.408232 5.087895 2.665546 5.545354 6.551740 4.399817 1.089086 2.925556 2.154539 3.422205 2.612363 3.902838 4.570689 3.996939 5.764491 4.866223 4.557017 4.783678 6.111265 5.865048 6.522531 6.373635 5.039313 4.713837 0.000000 5.614024 6.498520 9.634564 2.332659 5.192530 3.882196 5.433276 6.134432 4.982373 1.092152 3.670529 2.153549 2.842257 3.234311 5.222879 4.154638 4.434478 5.642679 5.972293 6.095895 4.789643 7.310963 7.411727 7.930823 5.966947 5.763516 5.413554 1.758008 0.000000 4.398944 4.830646 9.477083 3.023997 4.582143 4.341846 4.099318 5.241714 4.852135 2.727741 3.932611 2.149185 1.083225 3.378250 5.415621 2.130551 3.856355 5.229327 5.526163 6.691290 3.365891 6.835640 7.813206 7.863517 4.536948 5.362798 5.712554 3.784034 2.795863 0.000000 4.222664 4.832369 7.099756 4.120118 6.178800 2.996013 6.313668 7.900250 5.333165 2.711268 3.895280 2.144622 3.375931 1.082403 3.595478 3.853885 2.132864 7.190805 4.095917 4.288356 3.364853 5.094199 5.252687 5.589680 7.364177 5.537533 5.883046 2.355351 3.472569 4.278894 0.000000 4.294407 2.849978 9.426727 5.183097 6.091586 5.570259 5.229316 6.827099 6.297469 4.658865 5.503124 3.395065 2.143864 3.853186 6.210628 1.081624 3.392402 6.967833 5.790055 7.550340 2.149620 6.823157 8.379407 8.050149 5.759222 6.425040 7.317940 5.525857 4.906004 2.452036 4.935498 0.000000 4.120250 2.850937 7.033215 5.896745 7.376985 4.603918 7.108949 9.040041 6.682925 4.652941 5.483076 3.395558 3.854848 2.144965 4.712598 3.393064 1.081659 8.547993 4.450120 5.536356 2.148396 5.080650 6.064478 5.851179 8.183874 6.579309 7.459143 4.667136 5.324096 4.937981 2.455885 4.288376 0.000000 6.205631 9.781796 9.300254 3.708596 2.127906 4.963912 3.214598 2.139814 2.835344 5.519176 3.768797 6.330170 6.448486 7.323722 5.672495 7.504513 8.279002 1.079047 6.287792 6.289706 8.342968 7.340062 7.335400 7.799368 3.133715 3.657978 2.532104 5.899191 5.882221 5.938694 7.534443 7.840812 9.117934 0.000000 4.839300 8.202352 4.838691 4.803923 5.377398 2.633905 6.190734 7.454668 3.952878 4.947506 3.452663 5.341563 6.434415 5.042886 2.138074 7.145492 5.916993 6.274641 3.373069 1.082199 6.903207 3.856638 2.137337 3.370516 7.339645 3.879387 3.757512 4.292562 5.910609 6.939591 4.419148 8.074808 6.049620 6.185861 0.000000 2.828157 6.059120 2.844721 6.793181 6.122043 4.568635 5.960607 8.056933 5.244198 6.931579 5.233793 6.215058 6.505102 5.653534 3.405475 6.283682 5.395551 7.423351 2.143459 3.855837 5.724295 1.081345 3.393202 2.149793 7.208277 4.328192 5.870193 6.923251 7.993880 7.182125 5.746692 6.824556 5.296319 7.974405 4.937961 0.000000 5.576377 8.957683 2.856540 7.010916 6.974878 4.551319 7.614905 9.101432 5.577803 7.130675 5.431322 7.184514 8.149503 6.592068 3.397340 8.544418 7.066195 7.979421 3.850702 2.139743 8.034146 3.392396 1.081300 2.149953 8.838093 5.050727 5.446964 6.534421 8.158543 8.779700 5.995577 9.417276 6.896321 7.968625 2.459840 4.289722 0.000000 5.374596 7.892199 9.958260 4.879402 3.098743 6.090738 2.088159 2.139132 4.424265 6.217909 5.052376 6.152675 5.392464 7.203113 6.688036 5.847518 7.566166 3.114805 6.502094 7.870367 6.941956 7.522591 8.736368 8.571999 1.079012 4.691612 5.150813 7.093051 6.528067 4.709529 7.933798 5.605025 8.505941 4.145537 8.264469 7.655966 9.682826 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1718873 0.1432517 0.0981247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.780634 0.000000 5.427618 9.402200 0.000000 4.756873 7.042695 8.512830 0.000000 4.701760 8.295087 7.832277 2.999163 0.000000 3.019559 6.452244 5.958745 2.655301 3.633906 0.000000 4.303792 7.612709 8.087724 3.548580 1.359207 4.122707 0.000000 6.513206 9.497531 9.884169 4.269011 2.187608 5.691364 2.258708 0.000000 4.084654 8.043218 6.663901 2.784075 1.450289 2.477029 2.444983 3.603563 0.000000 4.830059 6.059237 8.724772 1.845171 4.705411 2.881137 5.043984 6.031011 4.236225 0.000000 3.579485 6.983307 6.780451 1.773940 2.493730 1.268553 3.152335 4.477736 1.527011 2.803315 0.000000 4.044545 4.552076 8.509604 2.830155 5.180221 3.122867 5.157340 6.542120 4.763742 1.507221 3.342001 0.000000 4.251636 4.024772 9.273660 3.339609 5.287990 4.066031 4.940573 6.302325 5.224797 2.531614 4.029239 1.398360 0.000000 3.765212 4.023495 7.836989 3.914524 6.028170 3.229099 6.008101 7.629007 5.360307 2.516163 3.917303 1.396439 2.405008 0.000000 2.739189 6.833686 4.558577 3.989708 4.196874 1.402907 4.631539 6.371077 2.894471 4.243944 2.345808 4.280701 5.160092 4.050616 0.000000 4.208254 2.733112 9.415202 4.633458 6.196350 4.891946 5.619617 7.194999 6.145580 3.814404 5.035894 2.428940 1.392070 2.787706 5.742626 0.000000 3.721429 2.731194 7.998745 5.070712 6.851054 4.222273 6.592784 8.397041 6.269270 3.804976 4.952172 2.428884 2.788901 1.392710 4.769032 2.426575 0.000000 6.033467 9.379517 8.989792 3.527569 1.347211 4.745526 2.213158 1.323300 2.528626 5.362654 3.516228 6.045946 6.090187 7.042687 5.401896 7.098831 7.943993 0.000000 1.757774 6.200507 4.015351 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3.411249 2.155511 3.870620 6.601834 1.082927 3.406286 7.409940 6.325243 7.966450 2.154603 7.469261 8.912489 8.677776 6.342586 6.961674 7.708586 5.547217 4.913799 2.469526 4.954085 0.000000 4.040764 2.870286 7.714212 5.962165 7.643649 4.742451 7.414367 9.304841 6.935039 4.671219 5.647891 3.410439 3.871610 2.155806 5.037488 3.406615 1.082748 8.793909 4.722608 6.050269 2.152647 5.505767 6.687743 6.433189 8.483021 6.885466 7.684471 4.677990 5.347431 4.956181 2.471706 4.298815 0.000000 6.737519 10.150854 9.241178 3.774013 2.134222 5.031754 3.239672 2.154628 2.858931 5.600969 3.821552 6.501627 6.711562 7.483533 5.690863 7.823853 8.506537 1.079180 6.511374 6.046104 8.636772 7.498727 7.092086 7.741461 3.161310 3.679695 2.551085 5.928271 5.924505 6.217340 7.621573 8.212735 9.332774 0.000000 4.881333 8.724710 4.880424 4.654809 4.986649 2.651823 5.873654 7.078646 3.542260 4.989255 3.245867 5.553115 6.659894 5.385116 2.142784 7.476554 6.362858 5.866268 3.383012 1.083786 7.326737 3.873129 2.147345 3.381175 7.012880 3.455957 3.272768 4.338989 5.905153 7.079769 4.756077 8.398051 6.568026 5.755141 0.000000 2.846460 6.807837 2.870600 6.973330 6.393179 4.591998 6.246541 8.359332 5.473282 7.108999 5.381438 6.533393 7.001432 5.920365 3.417565 6.916776 5.818773 7.706004 2.150314 3.871122 6.334355 1.081763 3.407920 2.157095 7.513825 4.573205 6.091268 6.976582 8.193025 7.686142 5.833335 7.545815 5.662050 8.244363 4.954872 0.000000 5.622563 9.737228 2.877439 6.939277 6.658386 4.585695 7.357548 8.764798 5.275480 7.230498 5.317378 7.489618 8.515360 7.024830 3.413089 9.060535 7.670385 7.624908 3.864974 2.150704 8.658159 3.405540 1.082520 2.154516 8.557055 4.714483 5.080166 6.597933 8.219716 9.059753 6.372507 9.948123 7.592515 7.586813 2.478548 4.302378 0.000000 5.925105 8.412685 9.966076 5.016864 3.132876 6.117907 2.100865 2.154946 4.470475 6.460419 5.114181 6.479222 5.864994 7.487620 6.696929 6.382994 7.918212 3.143691 6.718282 7.695211 7.400082 7.702185 8.573304 8.562120 1.079335 4.721796 5.191793 7.264901 6.819885 5.247636 8.129480 6.243622 8.819429 4.174334 7.960021 7.965367 9.419068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1595804 0.1349896 0.0892226 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= 667 666 667 667 667 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 2713.3444201693 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 -0.0476120411 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 2753.7001657875 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 -0.0503296965 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 2718.9617953608 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 -0.0483579965 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 2718.4194625056 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 -0.0483843923 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 2712.2624266922 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 -0.0478481138 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 2710.0565272758 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 -0.0477480342 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 2713.6469225559 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 -0.0479678955 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 2747.1337550052 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 -0.0501641240 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 2712.5849722473 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 -0.0478367489 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 2713.5420880208 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 -0.0479523011 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 2716.0217712055 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 -0.0480811502 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 2715.2832045506 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 -0.0480522090 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 2712.6911581581 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 -0.0478830476 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 2713.8069244888 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 -0.0479372997 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 2714.2732908108 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 -0.0479805506 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 2715.0753626978 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 -0.0480264349 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 2715.0175950893 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 -0.0480231156 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 2715.0479942179 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 -0.0480248621 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 2720.7758072221 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 -0.0484846323 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 2715.4541400982 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 -0.0480583671 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 2714.9989626085 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 -0.0480278364 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 2714.0712547463 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 -0.0479240364 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 2714.6422729787 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 -0.0479571093 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 2714.0960582229 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 -0.0479216259 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 2714.6674779183 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 -0.0479603911 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 2714.0233776928 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 -0.0479200492 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 2713.7453468735 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 -0.0479038524 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 2713.8638014095 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 -0.0479107440 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 2713.6007936316 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 -0.0478937366 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 2713.4613299889 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 -0.0478850527 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 2713.1141888184 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 -0.0478649889 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 666 664 664 664 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19667225194 -2653.39605613811 -0.199383886172 -2653.72639928995 -0.330343151843 -2653.77339138554 -0.046992095587 -2653.80064850764 -0.027257122097 -2653.80125587098 -0.000607363342 -2653.80137520258 -0.000119331601 -2653.80138410433 -0.000008901750 -2653.80138483260 -0.000000728267 -2653.80138504837 -0.000000215766 -2653.80138505667 -0.000000008305 -2653.80138505836 -0.000000001693 -2653.80138505849 -0.000000000128 -2653.80138505871 -0.000000000216 -2653.80138505862 0.000000000085 -2653.80138505887 -0.000000000253 -2653.80138506 16 2.647036420913e+03 -1.183326579923e+04 3.746959396938e+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. 2.32547054e-01 -1.38770208e+00 2.17493167e+00 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 -0.007656608 0.000658634 0.013033066 -0.005422824 -0.011829442 0.007396060 0.007155992 -0.013398240 -0.001380239 -0.000637501 0.012760047 0.002029188 0.006929029 -0.000425566 -0.010382795 -0.005197796 -0.001901948 -0.006750604 -0.007627514 -0.015401965 0.006889425 0.001041087 0.012543648 0.009262666 0.005512312 -0.004771514 -0.005190237 -0.005026613 0.000753637 -0.005105385 0.003470541 0.002849906 0.000914339 -0.001563672 0.001279081 -0.001620788 -0.000264939 0.003950839 0.002912217 0.000419659 -0.000826862 -0.004894863 0.002340382 -0.001177777 -0.000956566 -0.001115425 0.001323829 0.004962644 -0.000646600 -0.003888081 -0.003509262 0.008244225 0.007227054 -0.012120609 0.002831619 -0.002565046 -0.004435591 0.000803983 0.001993569 -0.004651239 0.002640070 0.005778093 -0.003467628 0.000132154 -0.003757133 0.003361584 0.002439072 0.000406936 -0.004705131 -0.003673015 0.006658009 0.001098669 -0.005670952 0.002560010 0.017197090 -0.000708648 -0.001009065 0.000351025 0.000598553 0.000989004 -0.000526964 0.000781336 -0.000714690 -0.000197127 -0.000376588 0.001056447 0.000884707 0.000283186 0.000807963 0.000345017 0.000621115 0.000110066 -0.000859580 -0.000366935 -0.000451433 0.001096125 -0.000210934 -0.001154876 0.000004411 -0.000039583 -0.000253110 -0.000619118 -0.000246967 0.001234612 -0.000488675 -0.000136573 -0.000423290 0.000460649 0.000707676 -0.000708786 -0.000742245 -0.000362304 -0.000282558 0.000405767 0.017197090 0.004944707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80648921136 -2653.80664424869 -0.000155037329 -2653.80664471828 -0.000000469592 -2653.80664551828 -0.000000799996 -2653.80664558140 -0.000000063124 -2653.80664559772 -0.000000016318 -2653.80664559971 -0.000000001985 -2653.80664559972 -0.000000000015 -2653.80664559981 -0.000000000085 -2653.80664559972 0.000000000088 -2653.80664559967 0.000000000046 -2653.80664560 11 2.646225361450e+03 -1.168764540790e+04 3.674555001145e+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) PT203522.700S Sun Jul 25 04:39:34 2021 9.07190718e-01 -1.18482081e+00 2.37864259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8066456 3.599E-9 1.257E-5 1.3562482,-6.8829003,5.5266522,-2.5953196,-4.6701491,-10.6002488 C01 [X(C17H13Cl3N4S1)] 0.8416916 1.3097067 -2.3368696 0.000009897 -0.000000768 -0.000007176 0.000008714 -0.000009676 0.000001161 0.000006034 0.000016606 -0.000001121 0.000002043 0.000004388 -0.000000196 -0.000014563 -0.000002511 0.000015890 -0.000044490 0.000012309 -0.000019991 -0.000021200 -0.000001193 -0.000016339 -0.000037688 0.000024541 -0.000007303 -0.000016838 -0.000001713 0.000011713 0.000000667 -0.000008170 0.000002529 -0.000004919 0.000005574 0.000013841 -0.000001634 -0.000013385 -0.000009832 -0.000010063 -0.000015877 0.000022953 0.000011459 0.000010286 0.000000402 0.000029491 -0.000045327 0.000025454 0.000015174 0.000012165 -0.000006251 -0.000003143 -0.000013280 0.000010614 0.000028662 0.000006589 -0.000011532 0.000005643 0.000011832 -0.000004070 -0.000000789 0.000004591 -0.000004271 0.000000888 -0.000024075 -0.000001253 0.000009722 0.000012105 -0.000011412 0.000004597 0.000013571 -0.000007306 0.000011434 -0.000005956 -0.000000994 0.000028637 -0.000008161 0.000014172 -0.000000732 0.000011418 -0.000003504 -0.000004374 0.000017193 -0.000006182 -0.000006948 -0.000006341 0.000000427 -0.000002300 0.000001668 0.000005186 -0.000005933 -0.000007940 0.000002017 -0.000002124 -0.000007145 -0.000002231 0.000001546 -0.000010770 0.000004174 0.000004957 -0.000007898 -0.000001116 -0.000007876 0.000006145 0.000002144 -0.000002522 0.000005295 -0.000002225 0.000009541 0.000001571 -0.000002412 0.000003962 0.000010795 -0.000004047 -0.000004931 0.000001541 -0.000001912 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-CIBELES06 PAULAPLA Optimization imibenconazole_trans CONF60 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_trans CONF60 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_trans/octanol/CONF60/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 1.7578 1.7691 1.7649 1.8452 1.7739 1.3592 1.4503 1.3472 1.2686 1.4029 1.3203 1.3233 1.3628 1.527 1.0901 1.0921 1.5072 1.0893 1.0932 1.3984 1.3964 1.3921 1.0846 1.3927 1.0836 1.4038 1.4007 1.3915 1.0829 1.3892 1.0827 1.0792 1.3914 1.39 1.0838 1.3894 1.0818 1.3909 1.0825 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 38 101.517 120.9429 109.7185 129.311 122.7488 102.6188 103.0016 113.7463 108.6749 107.838 109.4923 108.6964 108.2494 114.8039 108.0056 102.6439 111.4178 111.1648 108.2913 120.6518 114.8 124.5057 121.1733 120.0719 118.7523 121.0226 119.9742 118.999 121.1112 119.7425 119.14 121.1218 120.7998 117.8938 118.7954 120.6192 120.5851 118.7744 120.6065 120.6075 110.0008 122.8032 127.196 119.6652 118.6983 121.6302 121.4109 118.6313 119.9569 119.232 119.2284 121.5393 118.637 120.2726 121.0898 118.9656 120.374 120.6604 118.989 119.5489 121.4621 114.6601 121.8839 123.4552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 68.5077 -56.4661 -170.7416 3.7224 -178.5425 -178.3708 -0.1149 71.8422 -50.3998 -167.5301 -106.0356 131.7224 14.592 0.1644 -179.8349 178.2309 -1.7683 -179.0871 3.4081 96.4076 -88.6338 0.0311 -179.6654 -0.1343 179.8649 0.0636 179.7547 34.7687 -147.5958 156.5585 -25.8061 -85.3757 92.2598 58.1544 -122.4317 -178.6799 0.734 -57.7905 121.6234 179.7677 -0.9813 0.3463 179.5972 -179.3075 1.6178 0.1205 -178.9542 -0.245 179.5686 -179.5031 0.3105 -0.673 -179.4382 178.4072 -0.358 -5.6237 175.3053 179.2757 0.2047 -175.3341 4.3433 -0.2169 179.4605 179.4478 -0.3297 -0.3658 179.8567 -178.9957 0.7818 -0.2305 179.547 -179.2171 0.5099 -0.1374 179.5896 0.1625 -179.8105 -179.5107 0.5163 -179.8827 0.078 0.3926 -179.6466 179.87 -0.0906 -0.1571 179.8823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00259 0.00312 0.00431 0.00572 0.00964 0.01009 0.01553 0.01589 0.01698 0.01717 0.01748 0.01794 0.02049 0.02161 0.02204 0.02329 0.02430 0.02494 0.02563 0.02582 0.02680 0.02833 0.02845 0.02877 0.02901 0.03040 0.03391 0.03706 0.04862 0.05108 0.05323 0.05755 0.06617 0.07294 0.07716 0.09102 0.09247 0.10905 0.11178 0.11249 0.11559 0.11611 0.11688 0.11897 0.12137 0.12571 0.12804 0.13268 0.14709 0.15124 0.15394 0.15666 0.16484 0.17164 0.17511 0.18008 0.18331 0.18841 0.19230 0.19380 0.19469 0.20597 0.20835 0.21715 0.22296 0.23020 0.23687 0.24942 0.24999 0.25340 0.25557 0.29281 0.30225 0.31245 0.31605 0.32117 0.33532 0.34113 0.34334 0.34479 0.34910 0.35583 0.35765 0.35905 0.36008 0.36142 0.36160 0.36362 0.36926 0.37164 0.37355 0.38214 0.40196 0.41237 0.41632 0.42154 0.44292 0.44480 0.46158 0.46357 0.46440 0.46773 0.49782 0.50463 0.50577 0.54962 0.55376 0.74167 Angle between quadratic step and forces= 67.84 degrees. 1 2 0.00129910 0.00000060 0.00000030 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 3.32171 3.34303 3.33522 3.48687 3.35226 2.56853 2.74065 2.54586 2.39722 2.65111 2.49504 2.50067 2.57523 2.88563 2.06006 2.06384 2.84824 2.05849 2.06578 2.64252 2.63889 2.63063 2.04967 2.63184 2.04780 2.65287 2.64701 2.62948 2.04644 2.62520 2.04610 2.03935 2.62941 2.62667 2.04806 2.62567 2.04424 2.62835 2.04567 2.03965 1.77181 2.11085 1.91495 2.25690 2.14237 1.79104 1.79772 1.98525 1.89673 1.88213 1.91100 1.89711 1.88931 2.00371 1.88505 1.79147 1.94461 1.94019 1.89004 2.10577 2.00364 2.17304 2.11487 2.09565 2.07262 2.11224 2.09394 2.07692 2.11379 2.08990 2.07938 2.11397 2.10835 2.05763 2.07337 2.10520 2.10461 2.07300 2.10498 2.10500 1.91988 2.14332 2.21999 2.08855 2.07168 2.12285 2.11902 2.07051 2.09364 2.08099 2.08093 2.12126 2.07061 2.09915 2.11342 2.07634 2.10092 2.10592 2.07675 2.08652 2.11991 2.00120 2.12728 2.15470 1.19569 -0.98552 -2.98000 0.06497 -3.11615 -3.11316 -0.00201 1.25388 -0.87964 -2.92395 -1.85067 2.29899 0.25468 0.00287 -3.13871 3.11072 -0.03086 -3.12566 0.05948 1.68263 -1.54695 0.00054 -3.13575 -0.00234 3.13923 0.00111 3.13731 0.60683 -2.57603 2.73246 -0.45040 -1.49009 1.61024 1.01499 -2.13684 -3.11855 0.01281 -1.00863 2.12273 3.13754 -0.01713 0.00604 3.13456 -3.12951 0.02824 0.00210 -3.12334 -0.00428 3.13406 -3.13292 0.00542 -0.01175 -3.13179 3.11379 -0.00625 -0.09815 3.05965 3.12895 0.00357 -3.06016 0.07581 -0.00379 3.13218 3.13196 -0.00575 -0.00638 3.13909 -3.12406 0.01365 -0.00402 3.13369 -3.12793 0.00890 -0.00240 3.13443 0.00284 -3.13828 -3.13305 0.00901 -3.13955 0.00136 0.00685 -3.13543 3.13932 -0.00158 -0.00274 3.13954 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00002 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 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 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-0.00043 -0.00002 -0.00000 0.00003 0.00004 -0.00009 0.00005 -0.00005 0.00001 -0.00008 0.00007 -0.00006 -0.00002 0.00008 0.00002 0.00016 -0.00017 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00003 0.00017 -0.00018 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00000 0.00004 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00003 -0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00021 -0.00028 -0.00000 -0.00063 -0.00075 -0.00074 -0.00097 -0.00109 -0.00108 -0.00016 -0.00003 0.00015 0.00028 -0.00095 -0.00069 0.00083 0.00098 0.00016 -0.00009 0.00024 0.00011 -0.00026 0.00000 0.00001 -0.00023 0.00012 -0.00011 0.00014 -0.00010 -0.00016 0.00005 -0.00014 0.00006 -0.00007 0.00013 0.00027 0.00026 0.00006 0.00005 -0.00022 -0.00027 -0.00001 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 0.00001 -0.00000 0.00019 0.00024 0.00006 0.00011 -0.00027 -0.00024 -0.00012 -0.00009 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00004 0.00006 0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00006 0.00000 0.00002 -0.00012 -0.00008 -0.00009 -0.00006 0.00010 0.00007 0.00008 0.00005 -0.00003 -0.00002 -0.00005 -0.00005 -0.00006 -0.00003 0.00000 0.00002 0.00008 0.00022 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00006 -0.00001 0.00004 0.00001 -0.00010 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00008 0.00005 0.00003 -0.00008 -0.00043 -0.00002 -0.00000 0.00003 0.00004 -0.00009 0.00005 -0.00005 0.00001 -0.00008 0.00007 -0.00006 -0.00002 0.00008 0.00002 0.00016 -0.00017 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00003 0.00017 -0.00018 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00000 0.00004 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00000 -0.00003 -0.00003 0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00021 -0.00028 -0.00000 -0.00063 -0.00075 -0.00074 -0.00097 -0.00109 -0.00108 -0.00016 -0.00003 0.00015 0.00028 -0.00095 -0.00069 0.00083 0.00098 0.00016 -0.00009 0.00024 0.00011 -0.00026 0.00000 0.00001 -0.00023 0.00012 -0.00011 0.00014 -0.00010 -0.00016 0.00005 -0.00014 0.00006 -0.00007 0.00013 0.00027 0.00026 0.00006 0.00005 -0.00022 -0.00027 -0.00001 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 0.00001 -0.00000 0.00019 0.00024 0.00006 0.00011 -0.00027 -0.00024 -0.00012 -0.00009 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00005 0.00004 0.00006 0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00006 0.00000 0.00002 -0.00012 -0.00008 -0.00009 -0.00006 0.00010 0.00007 0.00008 0.00005 3.32168 3.34301 3.33517 3.48682 3.35220 2.56850 2.74065 2.54588 2.39729 2.65133 2.49505 2.50069 2.57525 2.88563 2.06004 2.06388 2.84822 2.05849 2.06579 2.64256 2.63885 2.63057 2.04967 2.63188 2.04781 2.65277 2.64702 2.62952 2.04644 2.62518 2.04610 2.03935 2.62943 2.62665 2.04806 2.62566 2.04424 2.62837 2.04567 2.03964 1.77188 2.11090 1.91498 2.25682 2.14194 1.79102 1.79771 1.98528 1.89678 1.88204 1.91105 1.89706 1.88932 2.00362 1.88512 1.79141 1.94459 1.94027 1.89006 2.10593 2.00347 2.17304 2.11489 2.09563 2.07262 2.11223 2.09395 2.07693 2.11379 2.08994 2.07935 2.11414 2.10817 2.05766 2.07339 2.10521 2.10458 2.07301 2.10495 2.10502 1.91985 2.14334 2.21999 2.08855 2.07171 2.12281 2.11904 2.07049 2.09364 2.08099 2.08095 2.12124 2.07064 2.09915 2.11338 2.07631 2.10093 2.10595 2.07675 2.08654 2.11990 2.00120 2.12727 2.15470 1.19566 -0.98551 -2.98002 0.06499 -3.11636 -3.11344 -0.00201 1.25325 -0.88039 -2.92469 -1.85164 2.29790 0.25360 0.00271 -3.13874 3.11087 -0.03058 -3.12661 0.05880 1.68346 -1.54597 0.00071 -3.13585 -0.00210 3.13934 0.00085 3.13732 0.60684 -2.57626 2.73258 -0.45052 -1.48995 1.61014 1.01483 -2.13679 -3.11870 0.01288 -1.00871 2.12286 3.13780 -0.01687 0.00610 3.13461 -3.12972 0.02797 0.00209 -3.12340 -0.00433 3.13403 -3.13296 0.00539 -0.01179 -3.13184 3.11380 -0.00625 -0.09796 3.05989 3.12901 0.00368 -3.06043 0.07557 -0.00391 3.13209 3.13197 -0.00576 -0.00638 3.13907 -3.12404 0.01370 -0.00399 3.13375 -3.12789 0.00891 -0.00240 3.13440 0.00287 -3.13823 -3.13305 0.00903 -3.13966 0.00128 0.00676 -3.13548 3.13943 -0.00151 -0.00266 3.13959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.006121 0.001299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.186985e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2713.1141888183 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 -0.0478649889 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.780634 0.000000 5.427618 9.402200 0.000000 4.756873 7.042695 8.512830 0.000000 4.701760 8.295087 7.832277 2.999163 0.000000 3.019559 6.452244 5.958745 2.655301 3.633906 0.000000 4.303792 7.612709 8.087724 3.548580 1.359207 4.122707 0.000000 6.513206 9.497531 9.884169 4.269011 2.187608 5.691364 2.258708 0.000000 4.084654 8.043218 6.663901 2.784075 1.450289 2.477029 2.444983 3.603563 0.000000 4.830059 6.059237 8.724772 1.845171 4.705411 2.881137 5.043984 6.031011 4.236225 0.000000 3.579485 6.983307 6.780451 1.773940 2.493730 1.268553 3.152335 4.477736 1.527011 2.803315 0.000000 4.044545 4.552076 8.509604 2.830155 5.180221 3.122867 5.157340 6.542120 4.763742 1.507221 3.342001 0.000000 4.251636 4.024772 9.273660 3.339609 5.287990 4.066031 4.940573 6.302325 5.224797 2.531614 4.029239 1.398360 0.000000 3.765212 4.023495 7.836989 3.914524 6.028170 3.229099 6.008101 7.629007 5.360307 2.516163 3.917303 1.396439 2.405008 0.000000 2.739189 6.833686 4.558577 3.989708 4.196874 1.402907 4.631539 6.371077 2.894471 4.243944 2.345808 4.280701 5.160092 4.050616 0.000000 4.208254 2.733112 9.415202 4.633458 6.196350 4.891946 5.619617 7.194999 6.145580 3.814404 5.035894 2.428940 1.392070 2.787706 5.742626 0.000000 3.721429 2.731194 7.998745 5.070712 6.851054 4.222273 6.592784 8.397041 6.269270 3.804976 4.952172 2.428884 2.788901 1.392710 4.769032 2.426575 0.000000 6.033467 9.379517 8.989792 3.527569 1.347211 4.745526 2.213158 1.323300 2.528626 5.362654 3.516228 6.045946 6.090187 7.042687 5.401896 7.098831 7.943993 0.000000 1.757774 6.200507 4.015351 4.868606 4.719503 2.444337 4.784914 6.812664 3.656321 5.041650 3.285040 4.672619 5.306964 4.268573 1.403841 5.560601 4.579706 6.034440 0.000000 4.028255 8.094339 4.022601 4.839460 4.918050 2.437754 5.596055 7.089111 3.488655 5.136003 3.224977 5.414197 6.424094 5.119250 1.400738 7.073796 5.909973 5.974287 2.402654 0.000000 3.935439 1.769054 8.798655 5.342760 6.904217 4.937292 6.398596 8.182608 6.598480 4.290236 5.412381 2.783079 2.395844 2.394186 5.552457 1.391459 1.389194 7.947541 5.211507 6.827611 0.000000 2.715653 6.979087 2.724419 6.213232 5.765628 3.722098 5.822781 7.838950 4.690884 6.387214 4.559024 5.996413 6.623728 5.438282 2.440415 6.743443 5.581310 7.057228 1.391424 2.789376 6.240490 0.000000 4.540073 8.718220 2.733253 6.187407 5.928067 3.714082 6.509421 8.080319 4.556961 6.460009 4.512226 6.593568 7.554346 6.132453 2.433829 8.046103 6.723760 7.002881 2.782455 1.389973 7.652066 2.425357 0.000000 4.005339 8.207373 1.764924 6.755877 6.283284 4.194198 6.592781 8.405536 5.051970 6.978227 5.037143 6.822944 7.622287 6.250958 2.793656 7.885866 6.565435 7.475726 2.391595 2.395625 7.380737 1.389445 1.390862 0.000000 5.543963 8.433326 9.332045 4.214257 2.091597 5.312653 1.320316 1.362753 3.484174 5.802731 4.231275 6.002248 5.604216 7.008664 5.914928 6.300423 7.593552 2.102294 6.104775 6.826559 7.256590 7.124233 7.755083 7.873263 0.000000 3.578416 7.965319 5.764593 3.691657 2.074660 2.650189 2.670557 4.188669 1.090138 4.928730 2.151996 5.211409 5.649240 5.592892 2.533350 6.375764 6.333565 3.259375 2.997270 3.116346 6.673103 3.846722 3.937727 4.232711 3.843508 0.000000 5.023693 9.002381 6.845627 3.203965 2.065550 2.997676 3.312926 3.918882 1.092139 4.677867 2.143294 5.452082 6.052235 6.031974 3.331702 7.068013 7.057073 2.651554 4.313806 3.505663 7.501462 5.213921 4.558155 5.298557 4.141207 1.768287 0.000000 5.041229 6.528896 8.292237 2.415332 5.140473 2.692744 5.659988 6.669082 4.391296 1.089304 2.921766 2.158095 3.434604 2.612017 3.944264 4.586604 4.003179 5.829823 4.909481 4.607074 4.790362 6.164629 5.921588 6.575055 6.519229 5.026983 4.660681 0.000000 5.842367 6.536973 9.804930 2.341516 5.312019 3.940462 5.648606 6.320088 5.031403 1.093162 3.710252 2.157888 2.839891 3.249631 5.316597 4.159336 4.450621 5.753337 6.130959 6.149365 4.795069 7.479951 7.492716 8.058004 6.212416 5.828788 5.391946 1.768909 0.000000 4.887367 4.872707 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2.152647 5.505767 6.687743 6.433189 8.483021 6.885466 7.684471 4.677990 5.347431 4.956181 2.471706 4.298815 0.000000 6.737519 10.150854 9.241178 3.774013 2.134222 5.031754 3.239672 2.154628 2.858931 5.600969 3.821552 6.501627 6.711562 7.483533 5.690863 7.823853 8.506537 1.079180 6.511374 6.046104 8.636772 7.498727 7.092086 7.741461 3.161310 3.679695 2.551085 5.928271 5.924505 6.217340 7.621573 8.212735 9.332774 0.000000 4.881333 8.724710 4.880424 4.654809 4.986649 2.651823 5.873654 7.078646 3.542260 4.989255 3.245867 5.553115 6.659894 5.385116 2.142784 7.476554 6.362858 5.866268 3.383012 1.083786 7.326737 3.873129 2.147345 3.381175 7.012880 3.455957 3.272768 4.338989 5.905153 7.079769 4.756077 8.398051 6.568026 5.755141 0.000000 2.846460 6.807837 2.870600 6.973330 6.393179 4.591998 6.246541 8.359332 5.473282 7.108999 5.381438 6.533393 7.001432 5.920365 3.417565 6.916776 5.818773 7.706004 2.150314 3.871122 6.334355 1.081763 3.407920 2.157095 7.513825 4.573205 6.091268 6.976582 8.193025 7.686142 5.833335 7.545815 5.662050 8.244363 4.954872 0.000000 5.622563 9.737228 2.877439 6.939277 6.658386 4.585695 7.357548 8.764798 5.275480 7.230498 5.317378 7.489618 8.515360 7.024830 3.413089 9.060535 7.670385 7.624908 3.864974 2.150704 8.658159 3.405540 1.082520 2.154516 8.557055 4.714483 5.080166 6.597933 8.219716 9.059753 6.372507 9.948123 7.592515 7.586813 2.478548 4.302378 0.000000 5.925105 8.412685 9.966076 5.016864 3.132876 6.117907 2.100865 2.154946 4.470475 6.460419 5.114181 6.479222 5.864994 7.487620 6.696929 6.382994 7.918212 3.143691 6.718282 7.695211 7.400082 7.702185 8.573304 8.562120 1.079335 4.721796 5.191793 7.264901 6.819885 5.247636 8.129480 6.243622 8.819429 4.174334 7.960021 7.965367 9.419068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1595804 0.1349896 0.0892226 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80664559990 -2653.80664560 1 2.646225361167e+03 -1.168764540914e+04 3.674555002674e+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. 11696 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= 760000000 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= 3.33D+02 6.55D+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= 6.81D+01 1.13D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.16D-01 5.91D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.12D-03 5.32D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.08D-05 2.50D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.47D-08 1.35D-05. 65 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.35D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.81D-14 2.34D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 7.96D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.017 44.650 396.262 34.151 -51.041 335.868 463.448 55.252 452.553 48.142 -63.792 402.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66900S Sun Jul 25 05:49:25 2021 9.07190692e-01 -1.18482059e+00 2.37864238e+00 4.19016507e+02 4.46502123e+01 3.96261859e+02 3.41506153e+01 -5.10411011e+01 3.35867976e+02 -8.5599 -3.9871 0.0014 0.0014 0.0022 7.6228 13.2858 22.2996 29.1723 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 11.7699 21.6969 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0.000006036 0.000016604 -0.000001122 0.000002046 0.000004385 -0.000000195 -0.000014564 -0.000002508 0.000015893 -0.000044483 0.000012316 -0.000019983 -0.000021197 -0.000001190 -0.000016347 -0.000037689 0.000024543 -0.000007301 -0.000016840 -0.000001711 0.000011712 0.000000664 -0.000008175 0.000002529 -0.000004918 0.000005562 0.000013837 -0.000001631 -0.000013377 -0.000009837 -0.000010065 -0.000015877 0.000022966 0.000011460 0.000010278 0.000000397 0.000029478 -0.000045333 0.000025458 0.000015168 0.000012144 -0.000006252 -0.000003156 -0.000013287 0.000010637 0.000028662 0.000006581 -0.000011537 0.000005645 0.000011840 -0.000004077 -0.000000786 0.000004592 -0.000004270 0.000000900 -0.000024050 -0.000001271 0.000009723 0.000012107 -0.000011413 0.000004596 0.000013574 -0.000007306 0.000011434 -0.000005960 -0.000000991 0.000028636 -0.000008161 0.000014175 -0.000000733 0.000011423 -0.000003504 -0.000004376 0.000017191 -0.000006179 -0.000006948 -0.000006341 0.000000427 -0.000002302 0.000001671 0.000005186 -0.000005932 -0.000007937 0.000002017 -0.000002123 -0.000007145 -0.000002235 0.000001547 -0.000010769 0.000004173 0.000004958 -0.000007896 -0.000001117 -0.000007877 0.000006145 0.000002145 -0.000002522 0.000005295 -0.000002225 0.000009541 0.000001573 -0.000002414 0.000003963 0.000010795 -0.000004047 -0.000004931 0.000001542 -0.000001911 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 25-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_trans/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF60 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 2713.1141888183 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 -0.0478649889 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.780634 0.000000 5.427618 9.402200 0.000000 4.756873 7.042695 8.512830 0.000000 4.701760 8.295087 7.832277 2.999163 0.000000 3.019559 6.452244 5.958745 2.655301 3.633906 0.000000 4.303792 7.612709 8.087724 3.548580 1.359207 4.122707 0.000000 6.513206 9.497531 9.884169 4.269011 2.187608 5.691364 2.258708 0.000000 4.084654 8.043218 6.663901 2.784075 1.450289 2.477029 2.444983 3.603563 0.000000 4.830059 6.059237 8.724772 1.845171 4.705411 2.881137 5.043984 6.031011 4.236225 0.000000 3.579485 6.983307 6.780451 1.773940 2.493730 1.268553 3.152335 4.477736 1.527011 2.803315 0.000000 4.044545 4.552076 8.509604 2.830155 5.180221 3.122867 5.157340 6.542120 4.763742 1.507221 3.342001 0.000000 4.251636 4.024772 9.273660 3.339609 5.287990 4.066031 4.940573 6.302325 5.224797 2.531614 4.029239 1.398360 0.000000 3.765212 4.023495 7.836989 3.914524 6.028170 3.229099 6.008101 7.629007 5.360307 2.516163 3.917303 1.396439 2.405008 0.000000 2.739189 6.833686 4.558577 3.989708 4.196874 1.402907 4.631539 6.371077 2.894471 4.243944 2.345808 4.280701 5.160092 4.050616 0.000000 4.208254 2.733112 9.415202 4.633458 6.196350 4.891946 5.619617 7.194999 6.145580 3.814404 5.035894 2.428940 1.392070 2.787706 5.742626 0.000000 3.721429 2.731194 7.998745 5.070712 6.851054 4.222273 6.592784 8.397041 6.269270 3.804976 4.952172 2.428884 2.788901 1.392710 4.769032 2.426575 0.000000 6.033467 9.379517 8.989792 3.527569 1.347211 4.745526 2.213158 1.323300 2.528626 5.362654 3.516228 6.045946 6.090187 7.042687 5.401896 7.098831 7.943993 0.000000 1.757774 6.200507 4.015351 4.868606 4.719503 2.444337 4.784914 6.812664 3.656321 5.041650 3.285040 4.672619 5.306964 4.268573 1.403841 5.560601 4.579706 6.034440 0.000000 4.028255 8.094339 4.022601 4.839460 4.918050 2.437754 5.596055 7.089111 3.488655 5.136003 3.224977 5.414197 6.424094 5.119250 1.400738 7.073796 5.909973 5.974287 2.402654 0.000000 3.935439 1.769054 8.798655 5.342760 6.904217 4.937292 6.398596 8.182608 6.598480 4.290236 5.412381 2.783079 2.395844 2.394186 5.552457 1.391459 1.389194 7.947541 5.211507 6.827611 0.000000 2.715653 6.979087 2.724419 6.213232 5.765628 3.722098 5.822781 7.838950 4.690884 6.387214 4.559024 5.996413 6.623728 5.438282 2.440415 6.743443 5.581310 7.057228 1.391424 2.789376 6.240490 0.000000 4.540073 8.718220 2.733253 6.187407 5.928067 3.714082 6.509421 8.080319 4.556961 6.460009 4.512226 6.593568 7.554346 6.132453 2.433829 8.046103 6.723760 7.002881 2.782455 1.389973 7.652066 2.425357 0.000000 4.005339 8.207373 1.764924 6.755877 6.283284 4.194198 6.592781 8.405536 5.051970 6.978227 5.037143 6.822944 7.622287 6.250958 2.793656 7.885866 6.565435 7.475726 2.391595 2.395625 7.380737 1.389445 1.390862 0.000000 5.543963 8.433326 9.332045 4.214257 2.091597 5.312653 1.320316 1.362753 3.484174 5.802731 4.231275 6.002248 5.604216 7.008664 5.914928 6.300423 7.593552 2.102294 6.104775 6.826559 7.256590 7.124233 7.755083 7.873263 0.000000 3.578416 7.965319 5.764593 3.691657 2.074660 2.650189 2.670557 4.188669 1.090138 4.928730 2.151996 5.211409 5.649240 5.592892 2.533350 6.375764 6.333565 3.259375 2.997270 3.116346 6.673103 3.846722 3.937727 4.232711 3.843508 0.000000 5.023693 9.002381 6.845627 3.203965 2.065550 2.997676 3.312926 3.918882 1.092139 4.677867 2.143294 5.452082 6.052235 6.031974 3.331702 7.068013 7.057073 2.651554 4.313806 3.505663 7.501462 5.213921 4.558155 5.298557 4.141207 1.768287 0.000000 5.041229 6.528896 8.292237 2.415332 5.140473 2.692744 5.659988 6.669082 4.391296 1.089304 2.921766 2.158095 3.434604 2.612017 3.944264 4.586604 4.003179 5.829823 4.909481 4.607074 4.790362 6.164629 5.921588 6.575055 6.519229 5.026983 4.660681 0.000000 5.842367 6.536973 9.804930 2.341516 5.312019 3.940462 5.648606 6.320088 5.031403 1.093162 3.710252 2.157888 2.839891 3.249631 5.316597 4.159336 4.450621 5.753337 6.130959 6.149365 4.795069 7.479951 7.492716 8.058004 6.212416 5.828788 5.391946 1.768909 0.000000 4.887367 4.872707 9.937660 3.119718 4.978509 4.501158 4.601264 5.651057 5.181460 2.742925 4.152166 2.155780 1.084640 3.391839 5.688429 2.139692 3.873497 5.584246 5.928942 6.926532 3.376218 7.280434 8.118700 8.254352 5.036236 5.738233 5.978659 3.797581 2.786022 0.000000 4.104360 4.871804 7.398401 4.137889 6.294351 3.048384 6.474442 8.049679 5.412621 2.713918 3.946341 2.150765 3.389637 1.083648 3.745603 3.871207 2.140967 7.306677 4.160598 4.581667 3.374324 5.231793 5.573119 5.835630 7.540601 5.627840 5.931998 2.350561 3.494542 4.291780 0.000000 4.820591 2.872242 10.165726 5.298022 6.586864 5.775990 5.831959 7.312683 6.742851 4.685795 5.783079 3.411249 2.155511 3.870620 6.601834 1.082927 3.406286 7.409940 6.325243 7.966450 2.154603 7.469261 8.912489 8.677776 6.342586 6.961674 7.708586 5.547217 4.913799 2.469526 4.954085 0.000000 4.040764 2.870286 7.714212 5.962165 7.643649 4.742451 7.414367 9.304841 6.935039 4.671219 5.647891 3.410439 3.871610 2.155806 5.037488 3.406615 1.082748 8.793909 4.722608 6.050269 2.152647 5.505767 6.687743 6.433189 8.483021 6.885466 7.684471 4.677990 5.347431 4.956181 2.471706 4.298815 0.000000 6.737519 10.150854 9.241178 3.774013 2.134222 5.031754 3.239672 2.154628 2.858931 5.600969 3.821552 6.501627 6.711562 7.483533 5.690863 7.823853 8.506537 1.079180 6.511374 6.046104 8.636772 7.498727 7.092086 7.741461 3.161310 3.679695 2.551085 5.928271 5.924505 6.217340 7.621573 8.212735 9.332774 0.000000 4.881333 8.724710 4.880424 4.654809 4.986649 2.651823 5.873654 7.078646 3.542260 4.989255 3.245867 5.553115 6.659894 5.385116 2.142784 7.476554 6.362858 5.866268 3.383012 1.083786 7.326737 3.873129 2.147345 3.381175 7.012880 3.455957 3.272768 4.338989 5.905153 7.079769 4.756077 8.398051 6.568026 5.755141 0.000000 2.846460 6.807837 2.870600 6.973330 6.393179 4.591998 6.246541 8.359332 5.473282 7.108999 5.381438 6.533393 7.001432 5.920365 3.417565 6.916776 5.818773 7.706004 2.150314 3.871122 6.334355 1.081763 3.407920 2.157095 7.513825 4.573205 6.091268 6.976582 8.193025 7.686142 5.833335 7.545815 5.662050 8.244363 4.954872 0.000000 5.622563 9.737228 2.877439 6.939277 6.658386 4.585695 7.357548 8.764798 5.275480 7.230498 5.317378 7.489618 8.515360 7.024830 3.413089 9.060535 7.670385 7.624908 3.864974 2.150704 8.658159 3.405540 1.082520 2.154516 8.557055 4.714483 5.080166 6.597933 8.219716 9.059753 6.372507 9.948123 7.592515 7.586813 2.478548 4.302378 0.000000 5.925105 8.412685 9.966076 5.016864 3.132876 6.117907 2.100865 2.154946 4.470475 6.460419 5.114181 6.479222 5.864994 7.487620 6.696929 6.382994 7.918212 3.143691 6.718282 7.695211 7.400082 7.702185 8.573304 8.562120 1.079335 4.721796 5.191793 7.264901 6.819885 5.247636 8.129480 6.243622 8.819429 4.174334 7.960021 7.965367 9.419068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1595804 0.1349896 0.0892226 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80664559991 -2653.80664560 1 2.646225361376e+03 -1.168764540809e+04 3.674555001415e+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. PT632S Sun Jul 25 05:50:08 2021 GINC-CIBELES06 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF60 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8066456 RMSD=4.626e-09 Dipole=0.8416917,1.3097069,-2.3368697 Quadrupole=1.3562467,-6.8828992,5.5266526,-2.5953208,-4.6701482,-10.6002477 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0480802176 -1.596784948 0.8495750017 0 -4.7030268229 -2.2015025893 1.7552515429 0 3.6268242359 -4.3625498107 -2.0322048751 0 -0.4582466641 2.9467803295 -0.4978754034 0 2.0251069653 2.6124982045 1.1502105 0 0.3012429663 0.5230936901 -1.2721759769 0 1.5351186173 2.1250747891 2.3205837513 0 2.2017467101 4.2689150213 2.5682054436 0 2.037854486 1.7980030632 -0.0496950199 0 -1.9845753268 2.2768602726 -1.2891928979 0 0.6541993036 1.5740244938 -0.6555782752 0 -2.6605323671 1.1693881715 -0.5221837299 0 -3.1004091231 1.3623160572 0.7910934016 0 -2.8689273789 -0.0730208778 -1.1247066696 0 1.1379987476 -0.5948458675 -1.4070801769 0 -3.72866251 0.3387264022 1.4949544394 0 -3.5040047254 -1.1068908249 -0.4410167073 0 2.4148202846 3.8911489428 1.3179991892 0 1.0380659565 -1.6860767515 -0.5295850401 0 2.0262980687 -0.6999552922 -2.4850154144 0 -3.9191351501 -0.8880323199 0.8665103945 0 1.7946427479 -2.8397103659 -0.7106423214 0 2.7916413175 -1.8430195762 -2.6842073057 0 2.6649611739 -2.9023979524 -1.7919252468 0 1.6629531449 3.1542532458 3.1377028841 0 2.4916303113 0.8353873187 0.1866510168 0 2.6663385345 2.3002397923 -0.7882971553 0 -1.7292795686 1.9621216444 -2.3003049606 0 -2.6263507694 3.1592578688 -1.3562884057 0 -2.9429362124 2.3173478799 1.2805435145 0 -2.5193867771 -0.2455490888 -2.1358195273 0 -4.0605051248 0.4931225875 2.514156675 0 -3.6532839389 -2.0698784811 -0.9129417865 0 2.8348740755 4.4838468588 0.5199432764 0 2.1063993667 0.131995981 -3.1749675462 0 1.7050469408 -3.6650545457 -0.0171074982 0 3.4752228324 -1.9050553165 -3.5212962542 0 1.3646243974 3.1002469661 4.1735823499 Gaussian 16 25-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_trans/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF60 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 2713.1141888183 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 -0.0478649889 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.780634 0.000000 5.427618 9.402200 0.000000 4.756873 7.042695 8.512830 0.000000 4.701760 8.295087 7.832277 2.999163 0.000000 3.019559 6.452244 5.958745 2.655301 3.633906 0.000000 4.303792 7.612709 8.087724 3.548580 1.359207 4.122707 0.000000 6.513206 9.497531 9.884169 4.269011 2.187608 5.691364 2.258708 0.000000 4.084654 8.043218 6.663901 2.784075 1.450289 2.477029 2.444983 3.603563 0.000000 4.830059 6.059237 8.724772 1.845171 4.705411 2.881137 5.043984 6.031011 4.236225 0.000000 3.579485 6.983307 6.780451 1.773940 2.493730 1.268553 3.152335 4.477736 1.527011 2.803315 0.000000 4.044545 4.552076 8.509604 2.830155 5.180221 3.122867 5.157340 6.542120 4.763742 1.507221 3.342001 0.000000 4.251636 4.024772 9.273660 3.339609 5.287990 4.066031 4.940573 6.302325 5.224797 2.531614 4.029239 1.398360 0.000000 3.765212 4.023495 7.836989 3.914524 6.028170 3.229099 6.008101 7.629007 5.360307 2.516163 3.917303 1.396439 2.405008 0.000000 2.739189 6.833686 4.558577 3.989708 4.196874 1.402907 4.631539 6.371077 2.894471 4.243944 2.345808 4.280701 5.160092 4.050616 0.000000 4.208254 2.733112 9.415202 4.633458 6.196350 4.891946 5.619617 7.194999 6.145580 3.814404 5.035894 2.428940 1.392070 2.787706 5.742626 0.000000 3.721429 2.731194 7.998745 5.070712 6.851054 4.222273 6.592784 8.397041 6.269270 3.804976 4.952172 2.428884 2.788901 1.392710 4.769032 2.426575 0.000000 6.033467 9.379517 8.989792 3.527569 1.347211 4.745526 2.213158 1.323300 2.528626 5.362654 3.516228 6.045946 6.090187 7.042687 5.401896 7.098831 7.943993 0.000000 1.757774 6.200507 4.015351 4.868606 4.719503 2.444337 4.784914 6.812664 3.656321 5.041650 3.285040 4.672619 5.306964 4.268573 1.403841 5.560601 4.579706 6.034440 0.000000 4.028255 8.094339 4.022601 4.839460 4.918050 2.437754 5.596055 7.089111 3.488655 5.136003 3.224977 5.414197 6.424094 5.119250 1.400738 7.073796 5.909973 5.974287 2.402654 0.000000 3.935439 1.769054 8.798655 5.342760 6.904217 4.937292 6.398596 8.182608 6.598480 4.290236 5.412381 2.783079 2.395844 2.394186 5.552457 1.391459 1.389194 7.947541 5.211507 6.827611 0.000000 2.715653 6.979087 2.724419 6.213232 5.765628 3.722098 5.822781 7.838950 4.690884 6.387214 4.559024 5.996413 6.623728 5.438282 2.440415 6.743443 5.581310 7.057228 1.391424 2.789376 6.240490 0.000000 4.540073 8.718220 2.733253 6.187407 5.928067 3.714082 6.509421 8.080319 4.556961 6.460009 4.512226 6.593568 7.554346 6.132453 2.433829 8.046103 6.723760 7.002881 2.782455 1.389973 7.652066 2.425357 0.000000 4.005339 8.207373 1.764924 6.755877 6.283284 4.194198 6.592781 8.405536 5.051970 6.978227 5.037143 6.822944 7.622287 6.250958 2.793656 7.885866 6.565435 7.475726 2.391595 2.395625 7.380737 1.389445 1.390862 0.000000 5.543963 8.433326 9.332045 4.214257 2.091597 5.312653 1.320316 1.362753 3.484174 5.802731 4.231275 6.002248 5.604216 7.008664 5.914928 6.300423 7.593552 2.102294 6.104775 6.826559 7.256590 7.124233 7.755083 7.873263 0.000000 3.578416 7.965319 5.764593 3.691657 2.074660 2.650189 2.670557 4.188669 1.090138 4.928730 2.151996 5.211409 5.649240 5.592892 2.533350 6.375764 6.333565 3.259375 2.997270 3.116346 6.673103 3.846722 3.937727 4.232711 3.843508 0.000000 5.023693 9.002381 6.845627 3.203965 2.065550 2.997676 3.312926 3.918882 1.092139 4.677867 2.143294 5.452082 6.052235 6.031974 3.331702 7.068013 7.057073 2.651554 4.313806 3.505663 7.501462 5.213921 4.558155 5.298557 4.141207 1.768287 0.000000 5.041229 6.528896 8.292237 2.415332 5.140473 2.692744 5.659988 6.669082 4.391296 1.089304 2.921766 2.158095 3.434604 2.612017 3.944264 4.586604 4.003179 5.829823 4.909481 4.607074 4.790362 6.164629 5.921588 6.575055 6.519229 5.026983 4.660681 0.000000 5.842367 6.536973 9.804930 2.341516 5.312019 3.940462 5.648606 6.320088 5.031403 1.093162 3.710252 2.157888 2.839891 3.249631 5.316597 4.159336 4.450621 5.753337 6.130959 6.149365 4.795069 7.479951 7.492716 8.058004 6.212416 5.828788 5.391946 1.768909 0.000000 4.887367 4.872707 9.937660 3.119718 4.978509 4.501158 4.601264 5.651057 5.181460 2.742925 4.152166 2.155780 1.084640 3.391839 5.688429 2.139692 3.873497 5.584246 5.928942 6.926532 3.376218 7.280434 8.118700 8.254352 5.036236 5.738233 5.978659 3.797581 2.786022 0.000000 4.104360 4.871804 7.398401 4.137889 6.294351 3.048384 6.474442 8.049679 5.412621 2.713918 3.946341 2.150765 3.389637 1.083648 3.745603 3.871207 2.140967 7.306677 4.160598 4.581667 3.374324 5.231793 5.573119 5.835630 7.540601 5.627840 5.931998 2.350561 3.494542 4.291780 0.000000 4.820591 2.872242 10.165726 5.298022 6.586864 5.775990 5.831959 7.312683 6.742851 4.685795 5.783079 3.411249 2.155511 3.870620 6.601834 1.082927 3.406286 7.409940 6.325243 7.966450 2.154603 7.469261 8.912489 8.677776 6.342586 6.961674 7.708586 5.547217 4.913799 2.469526 4.954085 0.000000 4.040764 2.870286 7.714212 5.962165 7.643649 4.742451 7.414367 9.304841 6.935039 4.671219 5.647891 3.410439 3.871610 2.155806 5.037488 3.406615 1.082748 8.793909 4.722608 6.050269 2.152647 5.505767 6.687743 6.433189 8.483021 6.885466 7.684471 4.677990 5.347431 4.956181 2.471706 4.298815 0.000000 6.737519 10.150854 9.241178 3.774013 2.134222 5.031754 3.239672 2.154628 2.858931 5.600969 3.821552 6.501627 6.711562 7.483533 5.690863 7.823853 8.506537 1.079180 6.511374 6.046104 8.636772 7.498727 7.092086 7.741461 3.161310 3.679695 2.551085 5.928271 5.924505 6.217340 7.621573 8.212735 9.332774 0.000000 4.881333 8.724710 4.880424 4.654809 4.986649 2.651823 5.873654 7.078646 3.542260 4.989255 3.245867 5.553115 6.659894 5.385116 2.142784 7.476554 6.362858 5.866268 3.383012 1.083786 7.326737 3.873129 2.147345 3.381175 7.012880 3.455957 3.272768 4.338989 5.905153 7.079769 4.756077 8.398051 6.568026 5.755141 0.000000 2.846460 6.807837 2.870600 6.973330 6.393179 4.591998 6.246541 8.359332 5.473282 7.108999 5.381438 6.533393 7.001432 5.920365 3.417565 6.916776 5.818773 7.706004 2.150314 3.871122 6.334355 1.081763 3.407920 2.157095 7.513825 4.573205 6.091268 6.976582 8.193025 7.686142 5.833335 7.545815 5.662050 8.244363 4.954872 0.000000 5.622563 9.737228 2.877439 6.939277 6.658386 4.585695 7.357548 8.764798 5.275480 7.230498 5.317378 7.489618 8.515360 7.024830 3.413089 9.060535 7.670385 7.624908 3.864974 2.150704 8.658159 3.405540 1.082520 2.154516 8.557055 4.714483 5.080166 6.597933 8.219716 9.059753 6.372507 9.948123 7.592515 7.586813 2.478548 4.302378 0.000000 5.925105 8.412685 9.966076 5.016864 3.132876 6.117907 2.100865 2.154946 4.470475 6.460419 5.114181 6.479222 5.864994 7.487620 6.696929 6.382994 7.918212 3.143691 6.718282 7.695211 7.400082 7.702185 8.573304 8.562120 1.079335 4.721796 5.191793 7.264901 6.819885 5.247636 8.129480 6.243622 8.819429 4.174334 7.960021 7.965367 9.419068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1595804 0.1349896 0.0892226 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= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.73D-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= 665 660 661 664 665 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80664559990 -2653.80664559978 0.000000000123 -2653.80664560 2 2.646225361346e+03 -1.168764540959e+04 3.674555002946e+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 4.2778 289.83 0.0064 0.000 105 106 0.62873 105 107 -0.11856 105 108 -0.20585 105 109 0.14052 -2653.64943753 2 Singlet-A 4.6447 266.94 0.0780 0.000 102 109 -0.13488 105 106 0.20952 105 107 0.53371 105 108 0.28330 105 109 -0.14576 3 Singlet-A 4.8536 255.45 0.1098 0.000 104 106 -0.20907 104 110 0.15661 105 106 0.14305 105 107 -0.34835 105 108 0.46752 105 109 -0.15658 4 Singlet-A 4.9500 250.47 0.0937 0.000 103 106 0.12293 104 106 0.57454 104 107 -0.16493 104 109 0.12094 105 107 -0.10067 105 108 0.22505 105 109 0.13087 105 110 -0.11312 5 Singlet-A 5.0342 246.29 0.1037 0.000 101 108 0.10708 102 107 0.10677 103 106 0.31757 103 107 -0.23168 104 106 -0.23230 104 107 -0.12777 104 109 0.13733 104 110 0.25420 105 107 0.16368 105 109 0.15888 105 110 -0.27557 6 Singlet-A 5.0773 244.19 0.1367 0.000 102 106 0.10179 103 107 0.10128 103 108 -0.13573 104 106 -0.15629 105 108 0.24812 105 109 0.54886 105 110 0.22301 7 Singlet-A 5.1624 240.17 0.0434 0.000 101 107 -0.10839 101 108 0.10028 102 107 0.12012 103 107 0.24956 104 106 0.10379 104 107 0.50947 104 108 -0.16858 104 110 0.16927 105 110 -0.13598 8 Singlet-A 5.1962 238.60 0.0039 0.000 103 106 0.55033 103 107 0.12489 104 107 0.14608 104 108 0.24490 104 110 -0.15032 105 109 -0.12288 9 Singlet-A 5.2246 237.31 0.0024 0.000 103 107 0.17684 103 108 -0.19474 104 107 -0.11598 104 110 -0.19339 105 110 -0.37839 105 112 0.43510 10 Singlet-A 5.2446 236.40 0.0023 0.000 103 107 -0.15768 103 108 0.13986 104 107 0.14470 104 110 0.13831 105 110 0.31962 105 112 0.52033 PT28527.600S Sun Jul 25 06:19:59 2021 GINC-CIBELES06 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF60 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8066456 RMSD=2.312e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0480802176 -1.596784948 0.8495750017 0 -4.7030268229 -2.2015025893 1.7552515429 0 3.6268242359 -4.3625498107 -2.0322048751 0 -0.4582466641 2.9467803295 -0.4978754034 0 2.0251069653 2.6124982045 1.1502105 0 0.3012429663 0.5230936901 -1.2721759769 0 1.5351186173 2.1250747891 2.3205837513 0 2.2017467101 4.2689150213 2.5682054436 0 2.037854486 1.7980030632 -0.0496950199 0 -1.9845753268 2.2768602726 -1.2891928979 0 0.6541993036 1.5740244938 -0.6555782752 0 -2.6605323671 1.1693881715 -0.5221837299 0 -3.1004091231 1.3623160572 0.7910934016 0 -2.8689273789 -0.0730208778 -1.1247066696 0 1.1379987476 -0.5948458675 -1.4070801769 0 -3.72866251 0.3387264022 1.4949544394 0 -3.5040047254 -1.1068908249 -0.4410167073 0 2.4148202846 3.8911489428 1.3179991892 0 1.0380659565 -1.6860767515 -0.5295850401 0 2.0262980687 -0.6999552922 -2.4850154144 0 -3.9191351501 -0.8880323199 0.8665103945 0 1.7946427479 -2.8397103659 -0.7106423214 0 2.7916413175 -1.8430195762 -2.6842073057 0 2.6649611739 -2.9023979524 -1.7919252468 0 1.6629531449 3.1542532458 3.1377028841 0 2.4916303113 0.8353873187 0.1866510168 0 2.6663385345 2.3002397923 -0.7882971553 0 -1.7292795686 1.9621216444 -2.3003049606 0 -2.6263507694 3.1592578688 -1.3562884057 0 -2.9429362124 2.3173478799 1.2805435145 0 -2.5193867771 -0.2455490888 -2.1358195273 0 -4.0605051248 0.4931225875 2.514156675 0 -3.6532839389 -2.0698784811 -0.9129417865 0 2.8348740755 4.4838468588 0.5199432764 0 2.1063993667 0.131995981 -3.1749675462 0 1.7050469408 -3.6650545457 -0.0171074982 0 3.4752228324 -1.9050553165 -3.5212962542 0 1.3646243974 3.1002469661 4.1735823499 Gaussian 16 25-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_trans/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF60 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 2713.1141888183 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 -0.0478649889 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.780634 0.000000 5.427618 9.402200 0.000000 4.756873 7.042695 8.512830 0.000000 4.701760 8.295087 7.832277 2.999163 0.000000 3.019559 6.452244 5.958745 2.655301 3.633906 0.000000 4.303792 7.612709 8.087724 3.548580 1.359207 4.122707 0.000000 6.513206 9.497531 9.884169 4.269011 2.187608 5.691364 2.258708 0.000000 4.084654 8.043218 6.663901 2.784075 1.450289 2.477029 2.444983 3.603563 0.000000 4.830059 6.059237 8.724772 1.845171 4.705411 2.881137 5.043984 6.031011 4.236225 0.000000 3.579485 6.983307 6.780451 1.773940 2.493730 1.268553 3.152335 4.477736 1.527011 2.803315 0.000000 4.044545 4.552076 8.509604 2.830155 5.180221 3.122867 5.157340 6.542120 4.763742 1.507221 3.342001 0.000000 4.251636 4.024772 9.273660 3.339609 5.287990 4.066031 4.940573 6.302325 5.224797 2.531614 4.029239 1.398360 0.000000 3.765212 4.023495 7.836989 3.914524 6.028170 3.229099 6.008101 7.629007 5.360307 2.516163 3.917303 1.396439 2.405008 0.000000 2.739189 6.833686 4.558577 3.989708 4.196874 1.402907 4.631539 6.371077 2.894471 4.243944 2.345808 4.280701 5.160092 4.050616 0.000000 4.208254 2.733112 9.415202 4.633458 6.196350 4.891946 5.619617 7.194999 6.145580 3.814404 5.035894 2.428940 1.392070 2.787706 5.742626 0.000000 3.721429 2.731194 7.998745 5.070712 6.851054 4.222273 6.592784 8.397041 6.269270 3.804976 4.952172 2.428884 2.788901 1.392710 4.769032 2.426575 0.000000 6.033467 9.379517 8.989792 3.527569 1.347211 4.745526 2.213158 1.323300 2.528626 5.362654 3.516228 6.045946 6.090187 7.042687 5.401896 7.098831 7.943993 0.000000 1.757774 6.200507 4.015351 4.868606 4.719503 2.444337 4.784914 6.812664 3.656321 5.041650 3.285040 4.672619 5.306964 4.268573 1.403841 5.560601 4.579706 6.034440 0.000000 4.028255 8.094339 4.022601 4.839460 4.918050 2.437754 5.596055 7.089111 3.488655 5.136003 3.224977 5.414197 6.424094 5.119250 1.400738 7.073796 5.909973 5.974287 2.402654 0.000000 3.935439 1.769054 8.798655 5.342760 6.904217 4.937292 6.398596 8.182608 6.598480 4.290236 5.412381 2.783079 2.395844 2.394186 5.552457 1.391459 1.389194 7.947541 5.211507 6.827611 0.000000 2.715653 6.979087 2.724419 6.213232 5.765628 3.722098 5.822781 7.838950 4.690884 6.387214 4.559024 5.996413 6.623728 5.438282 2.440415 6.743443 5.581310 7.057228 1.391424 2.789376 6.240490 0.000000 4.540073 8.718220 2.733253 6.187407 5.928067 3.714082 6.509421 8.080319 4.556961 6.460009 4.512226 6.593568 7.554346 6.132453 2.433829 8.046103 6.723760 7.002881 2.782455 1.389973 7.652066 2.425357 0.000000 4.005339 8.207373 1.764924 6.755877 6.283284 4.194198 6.592781 8.405536 5.051970 6.978227 5.037143 6.822944 7.622287 6.250958 2.793656 7.885866 6.565435 7.475726 2.391595 2.395625 7.380737 1.389445 1.390862 0.000000 5.543963 8.433326 9.332045 4.214257 2.091597 5.312653 1.320316 1.362753 3.484174 5.802731 4.231275 6.002248 5.604216 7.008664 5.914928 6.300423 7.593552 2.102294 6.104775 6.826559 7.256590 7.124233 7.755083 7.873263 0.000000 3.578416 7.965319 5.764593 3.691657 2.074660 2.650189 2.670557 4.188669 1.090138 4.928730 2.151996 5.211409 5.649240 5.592892 2.533350 6.375764 6.333565 3.259375 2.997270 3.116346 6.673103 3.846722 3.937727 4.232711 3.843508 0.000000 5.023693 9.002381 6.845627 3.203965 2.065550 2.997676 3.312926 3.918882 1.092139 4.677867 2.143294 5.452082 6.052235 6.031974 3.331702 7.068013 7.057073 2.651554 4.313806 3.505663 7.501462 5.213921 4.558155 5.298557 4.141207 1.768287 0.000000 5.041229 6.528896 8.292237 2.415332 5.140473 2.692744 5.659988 6.669082 4.391296 1.089304 2.921766 2.158095 3.434604 2.612017 3.944264 4.586604 4.003179 5.829823 4.909481 4.607074 4.790362 6.164629 5.921588 6.575055 6.519229 5.026983 4.660681 0.000000 5.842367 6.536973 9.804930 2.341516 5.312019 3.940462 5.648606 6.320088 5.031403 1.093162 3.710252 2.157888 2.839891 3.249631 5.316597 4.159336 4.450621 5.753337 6.130959 6.149365 4.795069 7.479951 7.492716 8.058004 6.212416 5.828788 5.391946 1.768909 0.000000 4.887367 4.872707 9.937660 3.119718 4.978509 4.501158 4.601264 5.651057 5.181460 2.742925 4.152166 2.155780 1.084640 3.391839 5.688429 2.139692 3.873497 5.584246 5.928942 6.926532 3.376218 7.280434 8.118700 8.254352 5.036236 5.738233 5.978659 3.797581 2.786022 0.000000 4.104360 4.871804 7.398401 4.137889 6.294351 3.048384 6.474442 8.049679 5.412621 2.713918 3.946341 2.150765 3.389637 1.083648 3.745603 3.871207 2.140967 7.306677 4.160598 4.581667 3.374324 5.231793 5.573119 5.835630 7.540601 5.627840 5.931998 2.350561 3.494542 4.291780 0.000000 4.820591 2.872242 10.165726 5.298022 6.586864 5.775990 5.831959 7.312683 6.742851 4.685795 5.783079 3.411249 2.155511 3.870620 6.601834 1.082927 3.406286 7.409940 6.325243 7.966450 2.154603 7.469261 8.912489 8.677776 6.342586 6.961674 7.708586 5.547217 4.913799 2.469526 4.954085 0.000000 4.040764 2.870286 7.714212 5.962165 7.643649 4.742451 7.414367 9.304841 6.935039 4.671219 5.647891 3.410439 3.871610 2.155806 5.037488 3.406615 1.082748 8.793909 4.722608 6.050269 2.152647 5.505767 6.687743 6.433189 8.483021 6.885466 7.684471 4.677990 5.347431 4.956181 2.471706 4.298815 0.000000 6.737519 10.150854 9.241178 3.774013 2.134222 5.031754 3.239672 2.154628 2.858931 5.600969 3.821552 6.501627 6.711562 7.483533 5.690863 7.823853 8.506537 1.079180 6.511374 6.046104 8.636772 7.498727 7.092086 7.741461 3.161310 3.679695 2.551085 5.928271 5.924505 6.217340 7.621573 8.212735 9.332774 0.000000 4.881333 8.724710 4.880424 4.654809 4.986649 2.651823 5.873654 7.078646 3.542260 4.989255 3.245867 5.553115 6.659894 5.385116 2.142784 7.476554 6.362858 5.866268 3.383012 1.083786 7.326737 3.873129 2.147345 3.381175 7.012880 3.455957 3.272768 4.338989 5.905153 7.079769 4.756077 8.398051 6.568026 5.755141 0.000000 2.846460 6.807837 2.870600 6.973330 6.393179 4.591998 6.246541 8.359332 5.473282 7.108999 5.381438 6.533393 7.001432 5.920365 3.417565 6.916776 5.818773 7.706004 2.150314 3.871122 6.334355 1.081763 3.407920 2.157095 7.513825 4.573205 6.091268 6.976582 8.193025 7.686142 5.833335 7.545815 5.662050 8.244363 4.954872 0.000000 5.622563 9.737228 2.877439 6.939277 6.658386 4.585695 7.357548 8.764798 5.275480 7.230498 5.317378 7.489618 8.515360 7.024830 3.413089 9.060535 7.670385 7.624908 3.864974 2.150704 8.658159 3.405540 1.082520 2.154516 8.557055 4.714483 5.080166 6.597933 8.219716 9.059753 6.372507 9.948123 7.592515 7.586813 2.478548 4.302378 0.000000 5.925105 8.412685 9.966076 5.016864 3.132876 6.117907 2.100865 2.154946 4.470475 6.460419 5.114181 6.479222 5.864994 7.487620 6.696929 6.382994 7.918212 3.143691 6.718282 7.695211 7.400082 7.702185 8.573304 8.562120 1.079335 4.721796 5.191793 7.264901 6.819885 5.247636 8.129480 6.243622 8.819429 4.174334 7.960021 7.965367 9.419068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1595804 0.1349896 0.0892226 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= 1120 1.00D-06 EigRej= 9.23D-07 NBFU= 1120 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= 1237 1227 1228 1234 1237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81053066283 -2653.88919018745 -0.078659524615 -2653.88904486372 0.000145323725 -2653.88973912833 -0.000694264611 -2653.88980012892 -0.000061000587 -2653.88980556634 -0.000005437420 -2653.88980696757 -0.000001401235 -2653.88980701113 -0.000000043555 -2653.88980702481 -0.000000013685 -2653.88980702598 -0.000000001169 -2653.88980702608 -0.000000000099 -2653.88980702582 0.000000000258 -2653.88980703 12 2.645850876936e+03 -1.168781249060e+04 3.675013406933e+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. PT26169.100S Sun Jul 25 06:47:19 2021 GINC-CIBELES06 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF60 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.889807 RMSD=7.000e-09 Dipole=0.7888479,1.3522216,-2.2960004 Quadrupole=1.33405,-6.7648474,5.4307974,-2.4561117,-4.3153824,-10.3884476 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.0480802176 -1.596784948 0.8495750017 0 -4.7030268229 -2.2015025893 1.7552515429 0 3.6268242359 -4.3625498107 -2.0322048751 0 -0.4582466641 2.9467803295 -0.4978754034 0 2.0251069653 2.6124982045 1.1502105 0 0.3012429663 0.5230936901 -1.2721759769 0 1.5351186173 2.1250747891 2.3205837513 0 2.2017467101 4.2689150213 2.5682054436 0 2.037854486 1.7980030632 -0.0496950199 0 -1.9845753268 2.2768602726 -1.2891928979 0 0.6541993036 1.5740244938 -0.6555782752 0 -2.6605323671 1.1693881715 -0.5221837299 0 -3.1004091231 1.3623160572 0.7910934016 0 -2.8689273789 -0.0730208778 -1.1247066696 0 1.1379987476 -0.5948458675 -1.4070801769 0 -3.72866251 0.3387264022 1.4949544394 0 -3.5040047254 -1.1068908249 -0.4410167073 0 2.4148202846 3.8911489428 1.3179991892 0 1.0380659565 -1.6860767515 -0.5295850401 0 2.0262980687 -0.6999552922 -2.4850154144 0 -3.9191351501 -0.8880323199 0.8665103945 0 1.7946427479 -2.8397103659 -0.7106423214 0 2.7916413175 -1.8430195762 -2.6842073057 0 2.6649611739 -2.9023979524 -1.7919252468 0 1.6629531449 3.1542532458 3.1377028841 0 2.4916303113 0.8353873187 0.1866510168 0 2.6663385345 2.3002397923 -0.7882971553 0 -1.7292795686 1.9621216444 -2.3003049606 0 -2.6263507694 3.1592578688 -1.3562884057 0 -2.9429362124 2.3173478799 1.2805435145 0 -2.5193867771 -0.2455490888 -2.1358195273 0 -4.0605051248 0.4931225875 2.514156675 0 -3.6532839389 -2.0698784811 -0.9129417865 0 2.8348740755 4.4838468588 0.5199432764 0 2.1063993667 0.131995981 -3.1749675462 0 1.7050469408 -3.6650545457 -0.0171074982 0 3.4752228324 -1.9050553165 -3.5212962542 0 1.3646243974 3.1002469661 4.1735823499