Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization etaconazole_RS CONF8 octanol EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615365/Gau-17852.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615365/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF8/opt #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 etaconazole_RS CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7329 1.7275 1.396 1.4297 1.3916 1.4156 1.3351 1.4385 1.3359 1.3079 1.3113 1.3485 1.5318 1.5304 1.5268 1.5177 1.0944 1.0898 1.0956 1.0887 1.0887 1.3945 1.3917 1.5197 1.0942 1.0939 1.0905 1.0893 1.0921 1.387 1.3845 1.0807 1.3835 1.0811 1.3832 1.081 1.0779 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.849 106.1736 121.5765 109.7856 128.5608 102.7488 102.613 106.2853 108.9051 110.4529 109.633 111.7045 109.7714 102.5011 110.6234 108.5843 113.8965 111.0956 109.8352 102.9952 108.6313 111.1681 113.5709 111.9436 108.4332 111.7591 107.9762 109.1698 109.6673 110.614 107.5262 123.2395 119.6329 117.111 113.5315 109.7441 107.2462 110.1898 109.5781 106.2558 110.6598 111.6498 111.4962 107.3785 107.4002 108.0593 122.022 116.1197 121.8566 122.2732 119.4104 118.3164 119.0236 120.2504 120.726 118.8106 120.1507 121.0387 110.0608 123.2404 126.6939 119.16 119.9179 120.9217 114.7904 121.8339 123.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -16.4329 -134.4704 104.9097 -4.9897 116.7981 -122.6025 32.7418 150.2967 -87.796 -34.9569 -155.6805 85.085 177.4384 0.3728 -97.9649 22.7309 139.3451 78.5032 -160.8009 -44.1868 -0.3494 -179.593 -177.1521 3.6043 -0.2872 179.5693 0.1589 179.3699 0.0873 -179.7667 57.0034 -62.7021 178.866 -58.9015 -178.607 62.9611 178.0414 58.3359 -60.096 -166.2915 15.2369 -48.2199 133.3085 73.6077 -104.8639 23.9708 141.2551 -95.5356 -95.5564 21.7279 144.9372 139.7829 -102.9328 20.2765 57.6126 -66.184 178.8024 172.4288 48.6322 -66.3814 -62.2387 173.9647 58.9511 0.3761 -179.1339 178.8836 -0.6264 179.2007 -0.8173 0.6369 -179.3812 178.9949 -61.46 59.5234 -57.4516 62.0936 -176.9231 59.1214 178.6665 -60.3501 -179.3186 0.7279 0.2187 -179.7348 -0.2361 179.7773 179.7817 -0.2049 179.9556 0.211 -0.0912 -179.8357 -179.9459 -0.2033 0.0406 179.7832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2032.7917143331 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.14D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.02D-07 NBFU= 565 Berny optimization. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00458 0.00528 0.00562 0.00877 0.01174 0.01534 0.01724 0.02019 0.02205 0.02250 0.02267 0.02283 0.02302 0.02302 0.02309 0.02506 0.02625 0.02662 0.03428 0.03599 0.03822 0.03906 0.04768 0.04910 0.04967 0.05236 0.05567 0.05619 0.05640 0.05892 0.07128 0.07837 0.08488 0.09391 0.09821 0.10960 0.11180 0.11472 0.12253 0.12941 0.15529 0.15589 0.15983 0.15996 0.15999 0.16000 0.16003 0.16017 0.16088 0.16470 0.19312 0.19930 0.21977 0.22114 0.22425 0.23390 0.24391 0.24798 0.24924 0.25004 0.26145 0.27008 0.28408 0.28992 0.30430 0.30598 0.32199 0.32590 0.33988 0.34184 0.34292 0.34390 0.34591 0.34764 0.34816 0.34892 0.34926 0.34983 0.35834 0.35859 0.35882 0.36150 0.36261 0.36688 0.38079 0.38507 0.39968 0.40414 0.42810 0.43931 0.45473 0.46516 0.47929 0.48406 0.48891 0.50338 0.53221 0.54614 0.57152 0.61279 0.64327 -5.41685880e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33903 3.32896 2.67616 2.74827 2.67087 2.71465 2.57047 2.74283 2.54347 2.49564 2.50464 2.57501 2.90759 2.91188 2.89479 2.87778 2.06679 2.05828 2.06935 2.05679 2.05628 2.64845 2.64250 2.88801 2.06918 2.07160 2.06696 2.06428 2.07019 2.63236 2.62758 2.04393 2.62422 2.04395 2.62380 2.04535 2.03737 2.03980 1.91339 1.84661 2.12461 1.91171 2.24539 1.79412 1.79653 1.84981 1.89670 1.92796 1.91051 1.95167 1.92509 1.78946 1.91880 1.87674 1.99527 1.94389 1.93125 1.79922 1.88221 1.92195 1.98398 1.95382 1.91766 1.95761 1.88363 1.89854 1.89953 1.92092 1.90260 2.16279 2.07675 2.04354 1.97349 1.89471 1.87452 1.92739 1.92096 1.86908 1.93459 1.93734 1.93810 1.88296 1.88220 1.88648 2.13576 2.01901 2.12841 2.13525 2.06600 2.08193 2.07175 2.10200 2.10943 2.06855 2.10538 2.10925 1.92264 2.14233 2.21822 2.07537 2.08900 2.11882 1.99976 2.12713 2.15629 -0.27947 -2.33130 1.83776 -0.10684 2.02185 -2.15762 0.57805 2.62064 -1.52383 -0.63258 -2.73613 1.45467 3.09346 0.00540 -1.70727 0.38499 2.44688 1.36971 -2.82123 -0.75934 -0.00588 3.13465 -3.08916 0.05137 -0.00332 3.13616 0.00356 -3.13691 -0.00004 -3.13948 1.00861 -1.07435 3.12483 -1.00421 -3.08717 1.11201 3.12449 1.04153 -1.04247 -2.93722 0.22078 -0.88158 2.27643 1.24880 -1.87638 0.44379 2.47622 -1.62131 -1.63198 0.40044 2.58610 2.44618 -1.80458 0.38108 1.04396 -1.10117 -3.11657 3.04510 0.89997 -1.11543 -1.02651 3.11155 1.09615 0.00233 -3.13719 3.12780 -0.01172 3.13571 -0.00914 0.00941 -3.13544 -3.13630 -1.04401 1.05505 -1.00942 1.08287 -3.10125 1.05058 -3.14032 -1.04125 -3.13346 0.00837 0.00620 -3.13517 -0.00162 3.13894 -3.13993 0.00063 -3.14149 0.00216 -0.00013 -3.13966 3.13927 -0.00439 -0.00129 3.13823 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00006 0.00004 0.00005 0.00002 0.00000 0.00001 0.00003 0.00003 0.00004 0.00004 0.00002 -0.00004 0.00007 -0.00007 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00002 0.00002 0.00002 0.00004 -0.00005 0.00005 -0.00005 -0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00005 -0.00005 0.00001 -0.00005 -0.00005 0.00008 -0.00006 0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00004 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-0.00017 -0.00021 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00018 -0.00016 -0.00021 0.00004 -0.00011 -0.00013 0.00021 -0.00005 0.00006 0.00000 0.00004 -0.00010 -0.00015 -0.00011 -0.00004 -0.00010 -0.00006 0.00011 0.00012 0.00007 0.00007 0.00008 0.00008 -0.00001 -0.00000 0.00002 -0.00011 -0.00011 -0.00008 -0.00005 -0.00004 -0.00002 -0.00008 -0.00012 -0.00009 -0.00003 -0.00006 -0.00003 -0.00005 -0.00008 -0.00005 0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00005 -0.00008 0.00008 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00006 -0.00008 0.00010 -0.00001 -0.00007 -0.00005 0.00014 -0.00009 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00004 0.00003 0.00010 -0.00006 0.00000 -0.00010 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00005 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00043 0.00028 0.00038 -0.00052 -0.00049 -0.00050 -0.00015 -0.00002 -0.00005 -0.00019 -0.00023 -0.00025 0.00041 0.00014 -0.00031 -0.00041 -0.00041 0.00002 -0.00008 -0.00009 0.00001 -0.00010 -0.00029 -0.00039 -0.00025 0.00003 -0.00015 -0.00004 0.00026 -0.00003 0.00012 0.00019 0.00021 0.00001 0.00009 0.00010 0.00001 0.00009 0.00010 0.00034 0.00037 0.00029 0.00033 0.00036 0.00039 0.00042 0.00043 0.00047 0.00029 0.00030 0.00034 0.00030 0.00031 0.00035 -0.00007 -0.00013 -0.00012 -0.00004 -0.00011 -0.00009 -0.00003 -0.00009 -0.00008 0.00002 -0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00000 -0.00001 0.00006 0.00007 0.00006 0.00013 0.00014 0.00013 0.00015 0.00016 0.00014 0.00003 0.00002 0.00005 0.00004 0.00003 0.00003 0.00004 0.00004 -0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 3.33898 3.32888 2.67624 2.74830 2.67088 2.71464 2.57045 2.74286 2.54350 2.49568 2.50465 2.57502 2.90758 2.91189 2.89474 2.87779 2.06678 2.05827 2.06936 2.05679 2.05628 2.64847 2.64247 2.88802 2.06915 2.07160 2.06696 2.06428 2.07019 2.63234 2.62757 2.04392 2.62422 2.04396 2.62381 2.04536 2.03736 2.03979 1.91338 1.84660 2.12462 1.91173 2.24537 1.79411 1.79654 1.84982 1.89676 1.92789 1.91061 1.95166 1.92501 1.78941 1.91894 1.87665 1.99526 1.94393 1.93123 1.79920 1.88221 1.92194 1.98403 1.95379 1.91769 1.95771 1.88357 1.89854 1.89944 1.92095 1.90262 2.16278 2.07673 2.04357 1.97349 1.89475 1.87445 1.92742 1.92096 1.86908 1.93460 1.93733 1.93809 1.88297 1.88221 1.88649 2.13580 2.01903 2.12836 2.13524 2.06601 2.08193 2.07180 2.10196 2.10942 2.06856 2.10538 2.10924 1.92262 2.14232 2.21824 2.07538 2.08902 2.11878 1.99976 2.12713 2.15630 -0.27904 -2.33103 1.83814 -0.10736 2.02136 -2.15812 0.57791 2.62062 -1.52389 -0.63277 -2.73635 1.45442 3.09387 0.00555 -1.70757 0.38458 2.44647 1.36972 -2.82131 -0.75942 -0.00587 3.13455 -3.08944 0.05098 -0.00358 3.13619 0.00341 -3.13695 0.00022 -3.13952 1.00872 -1.07416 3.12504 -1.00420 -3.08708 1.11212 3.12450 1.04162 -1.04237 -2.93689 0.22115 -0.88128 2.27675 1.24916 -1.87599 0.44422 2.47665 -1.62084 -1.63170 0.40074 2.58643 2.44648 -1.80427 0.38143 1.04389 -1.10130 -3.11669 3.04506 0.89987 -1.11552 -1.02654 3.11146 1.09607 0.00235 -3.13719 3.12779 -0.01176 3.13567 -0.00918 0.00941 -3.13545 -3.13624 -1.04394 1.05511 -1.00928 1.08301 -3.10113 1.05073 -3.14016 -1.04111 -3.13343 0.00838 0.00624 -3.13513 -0.00159 3.13897 -3.13989 0.00068 -3.14149 0.00214 -0.00012 -3.13967 3.13924 -0.00441 -0.00133 3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001392 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.667511e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4162 1.4543 1.4134 1.4365 1.3602 1.4514 1.3459 1.3206 1.3254 1.3626 1.5386 1.5409 1.5319 1.5229 1.0937 1.0892 1.0951 1.0884 1.0881 1.4015 1.3984 1.5283 1.095 1.0962 1.0938 1.0924 1.0955 1.393 1.3905 1.0816 1.3887 1.0816 1.3885 1.0824 1.0781 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.6293 105.803 121.7314 109.5331 128.6513 102.7953 102.9334 105.9862 108.673 110.4641 109.4643 111.8227 110.2993 102.5285 109.939 107.5294 114.3208 111.3767 110.6526 103.0879 107.8427 110.1199 113.6739 111.9458 109.8739 112.1629 107.9243 108.7783 108.8352 110.0606 109.0109 123.919 118.9888 117.0859 113.0729 108.5589 107.4019 110.4316 110.063 107.0905 110.8438 111.0014 111.0451 107.8858 107.8423 108.0875 122.37 115.6809 121.949 122.3407 118.3733 119.2857 118.7025 120.4358 120.8617 118.5192 120.6295 120.8513 110.1592 122.7464 127.0944 118.9097 119.6909 121.3993 114.578 121.8754 123.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -16.0123 -133.5739 105.2961 -6.1217 115.8437 -123.6225 33.12 150.1516 -87.3093 -36.2442 -156.7684 83.3466 177.2422 0.3096 -97.8191 22.0582 140.1958 78.4784 -161.6443 -43.5067 -0.3367 179.6022 -176.9957 2.9432 -0.1903 179.6886 0.2038 -179.7317 -0.0025 -179.8791 57.7889 -61.5558 179.0397 -57.5372 -176.8819 63.7137 179.02 59.6753 -59.7291 -168.2905 12.6497 -50.5106 130.4296 71.5509 -107.5089 25.4275 141.8771 -92.8943 -93.5058 22.9437 148.1724 140.1559 -103.3945 21.8341 59.8144 -63.0923 -178.5661 174.4714 51.5647 -63.9092 -58.8148 178.2785 62.8046 0.1336 -179.7478 179.2099 -0.6715 179.6629 -0.5236 0.5391 -179.6474 -179.6968 -59.8175 60.4499 -57.8355 62.0438 -177.6888 60.1939 -179.9268 -59.6594 -179.5338 0.4793 0.3551 -179.6318 -0.0928 179.8482 -179.9046 0.0363 -179.9941 0.1237 -0.0073 -179.8895 179.867 -0.2517 -0.0738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452203588 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325644 0.000000 4.517830 6.645437 0.000000 2.963915 6.719172 2.230428 0.000000 4.485523 8.139162 2.818570 2.847435 0.000000 5.740356 8.881095 3.162616 3.905397 1.335149 0.000000 6.047704 10.213232 4.411102 4.136612 2.169326 2.237814 0.000000 3.157914 6.051637 1.396005 1.391570 2.459530 3.329532 4.307475 0.000000 5.042291 7.328270 1.429688 2.303761 3.646836 4.005469 4.694821 2.312616 0.000000 4.038873 7.026325 2.306561 1.415638 3.852798 4.636674 4.850842 2.244538 1.526827 0.000000 3.426734 6.721092 2.383437 2.390633 1.438519 2.421445 3.570071 1.531759 3.506036 3.553880 0.000000 2.740504 4.521932 2.404969 2.419418 3.791458 4.628346 5.770916 1.530354 3.270271 3.041828 2.504828 0.000000 6.138708 8.813797 2.423997 3.201555 3.708950 3.737144 4.062747 3.371711 1.517652 2.551821 4.128891 4.612729 0.000000 7.218471 9.371367 2.939509 4.411666 4.169820 3.698807 4.492083 4.173176 2.540549 3.907624 4.681557 5.336004 1.519695 0.000000 1.732906 3.975666 3.711890 2.985817 4.557243 5.590635 6.464083 2.574143 4.413873 3.771836 3.225148 1.394512 5.745226 6.620808 0.000000 4.002601 3.978266 2.728518 3.570743 4.682680 5.226738 6.702466 2.526819 3.616898 3.812014 3.453210 1.391674 5.002873 5.433888 2.377023 0.000000 2.653907 2.688425 4.823529 4.317812 5.862862 6.825904 7.826251 3.851705 5.512409 4.921056 4.475016 2.431116 6.930165 7.732007 1.387043 2.761491 0.000000 4.498274 2.698384 4.105046 4.746030 5.961372 6.526468 8.025492 3.819957 4.888831 4.951989 4.644001 2.431305 6.319405 6.729114 2.767376 1.384505 2.407100 0.000000 4.738251 9.035354 3.691433 3.049620 1.335918 2.185140 1.311301 3.253167 4.111722 4.015139 2.499966 4.645173 3.906368 4.606228 5.215853 5.704012 6.580599 6.977720 0.000000 3.950693 1.727540 4.965329 5.032082 6.450030 7.216799 8.506641 4.324123 5.694691 5.405669 5.048455 2.794416 7.161441 7.764071 2.387482 2.382418 1.383513 1.383209 7.340260 0.000000 6.494484 10.062846 4.078136 4.490712 2.064904 1.307866 1.348459 4.266510 4.579414 5.123338 3.450061 5.689693 3.916898 3.901928 6.583824 6.388102 7.885835 7.719891 2.076076 8.372862 0.000000 5.655750 7.148951 2.058878 3.179546 4.644733 4.895573 5.744558 3.056402 1.094384 2.175247 4.360410 3.613497 2.151297 2.809556 4.779182 3.587584 5.677636 4.705063 5.195014 5.631898 5.526828 0.000000 4.603170 7.984893 3.206772 2.043906 4.280122 5.055782 4.799523 3.161786 2.202213 1.089833 4.265232 4.067569 2.644061 4.148287 4.651474 4.899094 5.813182 6.015019 4.107158 6.395837 5.279867 2.837269 0.000000 3.965037 6.351368 2.880569 2.079508 4.746448 5.566436 5.908676 2.725986 2.186690 1.095555 4.185534 2.956132 3.431303 4.687560 3.502023 3.569595 4.431672 4.486115 4.995870 4.842174 6.158067 2.357562 1.772863 0.000000 4.078810 6.524284 2.660451 3.324433 2.054544 2.512418 4.190998 2.157295 4.007674 4.335128 1.088657 2.722343 4.646674 4.892290 3.543964 3.289668 4.588080 4.392240 3.317276 4.929412 3.746125 4.705918 5.149133 4.875880 0.000000 2.746899 6.599948 3.328370 2.686778 2.069570 3.217424 3.949966 2.169282 4.332261 4.041585 1.088697 2.750869 5.013952 5.703978 2.972321 3.890287 4.189277 4.891809 2.741977 4.999746 4.085892 5.192170 4.675862 4.566162 1.756210 0.000000 5.877597 9.170524 2.730291 2.977756 3.063126 3.184805 3.051905 3.328067 2.150034 2.718108 3.772864 4.758016 1.094239 2.157470 5.767000 5.395542 7.057987 6.752854 2.980052 7.468699 3.127095 3.054625 2.624537 3.766504 4.431274 4.561035 0.000000 6.714039 9.376619 3.343407 3.775734 4.677961 4.765074 4.772649 4.204878 2.117583 2.815192 5.094118 5.343252 1.093860 2.149435 6.388293 5.722728 7.532328 6.968414 4.680436 7.771315 4.789402 2.437305 2.571516 3.555187 5.681504 5.903515 1.750428 0.000000 8.048509 10.449546 3.939569 5.188471 4.674048 4.054152 4.500035 5.079424 3.481154 4.704913 5.428899 6.336618 2.160576 1.090508 7.586001 6.503132 8.744833 7.810427 4.903801 8.828725 3.920990 3.792908 4.744798 5.551973 5.671668 6.418802 2.485215 2.486224 0.000000 6.987946 9.048505 2.662625 4.396670 3.601912 2.922880 4.182677 3.867345 2.829011 4.206586 4.103201 5.016587 2.171986 1.089303 6.333958 5.075086 7.433832 6.380085 4.274867 7.439096 3.340435 3.211573 4.626219 5.002330 4.129142 5.169385 2.528430 3.067423 1.756530 0.000000 7.714814 9.276453 3.308114 4.978536 5.060987 4.611187 5.568335 4.658753 2.813205 4.271937 5.360672 5.592204 2.172199 1.092089 6.919152 5.443567 7.901585 6.629520 5.601250 7.761818 4.941531 2.641280 4.591300 4.847614 5.471517 6.400429 3.074091 2.507246 1.759019 1.765447 0.000000 4.877329 4.820539 2.344797 3.839307 4.622163 4.906971 6.551610 2.707133 3.253623 3.878004 3.607655 2.140482 4.510958 4.688821 3.362529 1.080671 3.842026 2.122290 5.716771 3.354495 6.065833 3.088933 4.950609 3.783500 3.323359 4.295978 5.035835 5.263539 5.765924 4.299679 4.589777 0.000000 2.765508 2.837394 5.795308 5.006165 6.583281 7.630977 8.468168 4.718598 6.425214 5.667967 5.225641 3.406489 7.819100 8.702900 2.145610 3.842607 1.081130 3.388550 7.183238 2.147420 8.639043 6.629567 6.460134 5.144807 5.401176 4.754182 7.874967 8.380474 9.693004 8.421728 8.910697 4.923153 0.000000 5.579225 2.859831 4.703529 5.651446 6.734929 7.144781 8.789670 4.668989 5.448987 5.712688 5.478354 3.404433 6.831514 7.060359 3.848350 2.142189 3.390568 1.081027 7.818272 2.150320 8.363301 5.092401 6.778154 5.225872 5.099366 5.824852 7.378840 7.457263 8.144320 6.703719 6.813449 2.440144 4.287477 0.000000 4.168430 8.906800 4.120344 2.846097 2.127256 3.211641 2.137890 3.399460 4.400616 3.912499 2.832991 4.652026 4.372570 5.324573 4.963953 5.871402 6.324107 7.066733 1.077902 7.245189 3.132895 5.483706 3.885133 4.805056 3.810122 2.732215 3.454732 5.004320 5.663944 5.119517 6.274213 6.056958 6.799423 7.992777 0.000000 7.563070 10.945130 4.835194 5.478630 3.104678 2.088808 2.140818 5.212591 5.267652 5.977187 4.436070 6.619347 4.399424 4.065415 7.584179 7.196873 8.862725 8.528071 3.117792 9.269321 1.078910 6.127337 6.090988 7.019954 4.590277 5.113305 3.699566 5.203775 3.841611 3.497799 5.071957 6.759339 9.648497 9.090807 4.145619 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5264229 0.1539327 0.1391875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383028 0.000000 4.599843 6.693931 0.000000 3.062199 6.784243 2.259557 0.000000 4.516519 8.229139 2.851965 2.863332 0.000000 5.797328 8.996399 3.201850 3.938361 1.360234 0.000000 6.097868 10.317618 4.467956 4.160511 2.190394 2.257840 0.000000 3.214457 6.103140 1.416163 1.413366 2.481733 3.371199 4.351302 0.000000 5.157889 7.386951 1.454319 2.325257 3.678292 4.038152 4.738048 2.346126 0.000000 4.167663 7.069510 2.329841 1.436531 3.887417 4.678243 4.897077 2.273121 1.531856 0.000000 3.448362 6.799713 2.401696 2.411275 1.451444 2.456348 3.604132 1.538628 3.535654 3.586541 0.000000 2.781706 4.563278 2.430173 2.447681 3.827337 4.688854 5.824807 1.540898 3.312747 3.069715 2.527205 0.000000 6.236290 8.874279 2.438170 3.208260 3.708534 3.727151 4.076157 3.390110 1.522858 2.566551 4.132897 4.645991 0.000000 7.323913 9.431887 2.960664 4.440954 4.214205 3.729969 4.559941 4.210561 2.545363 3.925527 4.716886 5.381500 1.528268 0.000000 1.766937 4.012871 3.751859 3.040804 4.591324 5.649070 6.518654 2.597834 4.480262 3.836318 3.245585 1.401502 5.800096 6.682379 0.000000 4.049471 4.016074 2.730157 3.581724 4.735516 5.304660 6.768095 2.533431 3.623471 3.797311 3.495173 1.398352 5.012965 5.455401 2.388364 0.000000 2.682486 2.719731 4.861098 4.369972 5.910181 6.897979 7.891207 3.878867 5.572573 4.973781 4.510698 2.443512 6.983750 7.789873 1.392983 2.776077 0.000000 4.545856 2.730222 4.112554 4.767686 6.022844 6.612943 8.099567 3.835312 4.900637 4.944142 4.694785 2.443157 6.335413 6.750593 2.781302 1.390455 2.421845 0.000000 4.773436 9.124341 3.739765 3.066032 1.345947 2.210446 1.325396 3.284574 4.152438 4.058274 2.521621 4.683895 3.920222 4.668741 5.255483 5.754587 6.630675 7.036811 0.000000 3.985305 1.761611 4.983670 5.064825 6.503229 7.295207 8.574612 4.341582 5.726422 5.422079 5.090623 2.801695 7.192528 7.798938 2.393087 2.388452 1.388678 1.388456 7.393216 0.000000 6.556969 10.182943 4.132060 4.524160 2.095233 1.320638 1.362636 4.316838 4.619171 5.169597 3.492265 5.755971 3.916556 3.952812 6.649342 6.469233 7.963729 7.809855 2.102831 8.455781 0.000000 5.779224 7.201288 2.066247 3.204992 4.671517 4.920796 5.785356 3.084255 1.093700 2.182685 4.384284 3.654839 2.165677 2.796753 4.848709 3.583858 5.740289 4.705797 5.233474 5.660472 5.561034 0.000000 4.727817 8.020915 3.233966 2.051537 4.312625 5.094541 4.844021 3.187556 2.207447 1.089193 4.295873 4.090402 2.666921 4.174665 4.710078 4.882643 5.860544 6.002674 4.148898 6.406612 5.322952 2.847761 0.000000 4.080467 6.357688 2.878365 2.084466 4.762206 5.593421 5.946530 2.722939 2.190791 1.095055 4.191275 2.947025 3.456683 4.702051 3.539954 3.509688 4.456191 4.433644 5.025098 4.821734 6.194836 2.371266 1.787855 0.000000 4.095845 6.613510 2.652584 3.339548 2.064872 2.539520 4.223233 2.152515 4.018421 4.352872 1.088408 2.743188 4.630366 4.902738 3.561791 3.340588 4.626756 4.454789 3.338422 4.980589 3.783754 4.708596 5.166174 4.866477 0.000000 2.738000 6.680402 3.343865 2.700376 2.075466 3.250687 3.975865 2.167947 4.358069 4.070726 1.088138 2.762099 5.015420 5.737853 2.980924 3.927830 4.219885 4.942675 2.752732 5.041823 4.124083 5.214680 4.701928 4.568780 1.772079 0.000000 5.930700 9.190040 2.695604 2.954846 2.996799 3.104993 3.033496 3.294276 2.139973 2.736027 3.712970 4.740448 1.094962 2.168610 5.774593 5.359673 7.066312 6.725912 2.952235 7.455575 3.075022 3.056649 2.680114 3.789640 4.347141 4.505491 0.000000 6.807775 9.449748 3.365937 3.761024 4.654470 4.737318 4.739260 4.219039 2.125889 2.813677 5.087192 5.380611 1.096244 2.164907 6.446982 5.743013 7.593510 6.997068 4.654021 7.813834 4.755133 2.482912 2.562386 3.589129 5.663211 5.888616 1.762445 0.000000 8.140781 10.508569 3.950960 5.208985 4.680909 4.032282 4.529720 5.102580 3.491938 4.731164 5.435568 6.372383 2.172914 1.093787 7.638272 6.520080 8.796234 7.829709 4.933959 8.859919 3.917761 3.799256 4.785426 5.583074 5.650442 6.425547 2.503922 2.513781 0.000000 7.070226 9.065229 2.648658 4.424221 3.678166 2.999965 4.314526 3.886893 2.810588 4.213174 4.141288 5.030133 2.173822 1.092372 6.363119 5.058080 7.454415 6.359264 4.382095 7.432434 3.461870 3.153690 4.652671 4.985680 4.133975 5.209730 2.531987 3.077566 1.767359 0.000000 7.837438 9.359162 3.354164 5.011105 5.130844 4.679759 5.642889 4.717231 2.817455 4.274603 5.426287 5.663259 2.176729 1.095499 7.002384 5.494292 7.981839 6.677939 5.672889 7.821562 5.015147 2.625178 4.587934 4.848922 5.524388 6.460355 3.082634 2.514284 1.769397 1.771007 0.000000 4.914732 4.868767 2.307080 3.815513 4.660646 4.973172 6.600021 2.688492 3.212252 3.817319 3.635659 2.136053 4.482190 4.678214 3.367868 1.081599 3.857676 2.138819 5.749450 3.368845 6.133078 3.030439 4.890794 3.681577 3.366913 4.320855 4.963322 5.247804 5.753223 4.251187 4.615062 0.000000 2.785903 2.861686 5.838415 5.067836 6.628726 7.700327 8.532681 4.749636 6.495163 5.736319 5.259411 3.420199 7.881972 8.767783 2.153313 3.857683 1.081611 3.402879 7.233316 2.153897 8.715075 6.703858 6.525198 5.191152 5.436242 4.783315 7.894907 8.450732 9.751647 8.449751 8.995657 4.939281 0.000000 5.627988 2.879509 4.708656 5.669506 6.806671 7.243119 8.872872 4.687113 5.450440 5.691779 5.538286 3.420480 6.841819 7.075441 3.863650 2.153687 3.403538 1.082355 7.885450 2.154208 8.464603 5.076668 6.751764 5.158054 5.175080 5.885384 7.349020 7.482233 8.159864 6.674868 6.855997 2.471007 4.298846 0.000000 4.194263 8.977270 4.157417 2.850620 2.131619 3.236295 2.154697 3.416963 4.432172 3.948163 2.845197 4.672849 4.384874 5.380109 4.990557 5.900247 6.359900 7.104735 1.078128 7.280207 3.160494 5.514787 3.922103 4.827320 3.824743 2.735305 3.442523 4.973966 5.697059 5.211819 6.331016 6.065149 6.838812 8.036077 0.000000 7.626740 11.070144 4.888907 5.510923 3.136214 2.101135 2.155814 5.264099 5.304772 6.019706 4.479949 6.688903 4.397664 4.116226 7.651823 7.283444 8.943425 8.623730 3.144959 9.356685 1.079414 6.158843 6.130067 7.055264 4.631539 5.153995 3.655212 5.168383 3.834368 3.629231 5.147898 6.835273 9.726485 9.200043 4.174339 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5167476 0.1517739 0.1360494 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.7187845146 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448300122 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 589 A 568 A 568 910 589 85 85 2014.7965856183 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451368950 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 589 A 568 A 568 910 589 85 85 2014.1777930849 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449963377 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 589 A 568 A 568 910 589 85 85 2013.6180630715 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450004797 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 589 A 568 A 568 910 589 85 85 2014.6085751411 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450496867 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 589 A 568 A 568 910 589 85 85 2014.2832656526 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449834232 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 589 A 568 A 568 910 589 85 85 2014.4854233491 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450321768 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 589 A 568 A 568 910 589 85 85 2014.4705526581 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450348037 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 589 A 568 A 568 910 589 85 85 2014.4805504124 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450400341 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= 568 RedAO= T EigKep= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.55D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44948227889 -1777.64774242472 -0.198260145830 -1777.91463902220 -0.266896597482 -1777.92919465730 -0.014555635097 -1777.94017105098 -0.010976393680 -1777.94057292675 -0.000401875776 -1777.94061615666 -0.000043229903 -1777.94061915086 -0.000002994208 -1777.94061944297 -0.000000292106 -1777.94061947498 -0.000000032015 -1777.94061947809 -0.000000003102 -1777.94061947852 -0.000000000434 -1777.94061947877 -0.000000000248 -1777.94061947871 0.000000000055 -1777.94061947875 -0.000000000037 -1777.94061948 15 1.772904205652e+03 -8.250958967236e+03 2.667372665522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -1.05063120e+00 9.70532139e-01 7.58045087e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000442622 0.003276994 0.015417331 0.011668396 -0.009483483 -0.003262095 0.000050385 0.007005521 -0.013691750 -0.002613603 0.002597054 0.015078372 0.008279650 -0.007626816 0.005088794 0.003418974 0.004352104 -0.018250147 -0.011192536 0.006992638 0.007881457 0.013574572 0.002238617 -0.001827485 -0.009466654 -0.006284835 -0.000408973 -0.009132724 -0.010072116 0.000412455 0.008372622 0.000545416 0.000222164 0.000359373 -0.000186264 -0.001140296 -0.003436589 0.001075271 0.002063783 -0.000933014 0.002164655 -0.002745016 0.001113057 -0.001668440 -0.005756476 -0.002222704 0.000870845 -0.004648653 0.003147984 -0.002111337 0.003283924 -0.000377230 -0.000608941 -0.004920967 0.003671852 -0.007929982 0.014257835 -0.005733570 0.004704834 0.001834570 -0.010970801 0.012222740 -0.006818786 0.001085527 0.000218625 -0.000738924 0.000044524 0.001296110 0.000291343 0.002136916 0.000184870 -0.000361931 -0.001168956 -0.001103810 -0.001265266 -0.001177777 -0.001186830 0.000954779 0.002238216 0.000517862 0.000702920 -0.001164185 -0.001539914 0.000427420 -0.002077939 0.001375089 0.000212611 0.002269288 0.000575804 -0.000018106 0.000185778 -0.001915332 -0.001534684 -0.001711736 0.001171235 0.000620704 0.000360625 -0.000227344 0.000381368 0.000754877 -0.000657306 -0.000862364 0.000550584 -0.001090794 -0.000462733 -0.000345805 0.000307260 -0.000417181 0.018250147 0.005396942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94492946978 -1777.94493053090 -0.000001061116 -1777.94493053335 -0.000000002454 -1777.94493054265 -0.000000009294 -1777.94493054323 -0.000000000580 -1777.94493054315 0.000000000080 -1777.94493054312 0.000000000030 -1777.94493054322 -0.000000000100 -1777.94493054 8 1.772222381612e+03 -8.213881456556e+03 2.649283258622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT74006.400S Sat Aug 28 05:41:00 2021 -1.03208597e+00 1.07118554e+00 7.65180623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9449305 4.106E-9 1.101E-5 3.085918,-6.7364644,3.6505464,12.4926086,4.6414362,-1.0484338 C01 [X(C14H15Cl2N3O2)] -0.0584572 -1.5942322 -0.503138 -0.000005886 -0.000019338 -0.000007686 -0.000014710 0.000007511 -0.000001359 -0.000007143 -0.000031168 -0.000028051 -0.000005096 -0.000026158 -0.000009590 -0.000008339 0.000016147 -0.000011285 0.000019850 -0.000020129 0.000007244 0.000001553 -0.000011715 0.000006153 0.000011852 0.000014339 0.000032441 0.000003009 0.000021204 -0.000008217 -0.000000614 0.000000800 0.000003053 0.000016902 -0.000004676 0.000011318 0.000000366 -0.000004936 -0.000020106 -0.000005806 0.000006435 0.000009929 -0.000000127 0.000013811 -0.000009005 0.000000164 -0.000001813 0.000020803 -0.000003321 0.000008418 0.000004472 -0.000016631 -0.000000422 -0.000012899 -0.000003772 0.000005156 0.000000660 -0.000005287 -0.000002154 0.000025392 0.000013606 -0.000012376 -0.000006793 -0.000000985 0.000018348 0.000021999 0.000002702 0.000011432 -0.000010537 -0.000003488 0.000001541 -0.000010905 -0.000001089 0.000001179 -0.000012412 -0.000004518 -0.000002884 0.000004331 -0.000008830 -0.000005173 0.000007522 -0.000001032 -0.000006819 -0.000008710 0.000004801 0.000003021 -0.000008562 0.000006365 0.000009742 -0.000002162 0.000005056 0.000008593 0.000004209 0.000005636 0.000013667 -0.000001913 0.000000295 0.000005547 -0.000000956 -0.000004752 -0.000011432 -0.000000842 0.000004489 0.000006689 -0.000004180 -0.000001673 -0.000012437 0.000003467 0.000006454 0.000000049 0.000013177 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization etaconazole_RS CONF8 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4162 1.4543 1.4134 1.4365 1.3602 1.4514 1.3459 1.3206 1.3254 1.3626 1.5386 1.5409 1.5319 1.5229 1.0937 1.0892 1.0951 1.0884 1.0881 1.4015 1.3984 1.5283 1.095 1.0962 1.0938 1.0924 1.0955 1.393 1.3905 1.0816 1.3887 1.0816 1.3885 1.0824 1.0781 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.6293 105.803 121.7314 109.5331 128.6513 102.7953 102.9334 105.9862 108.673 110.4641 109.4643 111.8227 110.2993 102.5285 109.939 107.5294 114.3208 111.3767 110.6526 103.0879 107.8427 110.1199 113.6739 111.9458 109.8739 112.1629 107.9243 108.7783 108.8352 110.0606 109.0109 123.919 118.9888 117.0859 113.0729 108.5589 107.4019 110.4316 110.063 107.0905 110.8438 111.0014 111.0451 107.8858 107.8423 108.0875 122.37 115.6809 121.949 122.3407 118.3733 119.2857 118.7025 120.4358 120.8617 118.5192 120.6295 120.8513 110.1592 122.7464 127.0944 118.9097 119.6909 121.3993 114.578 121.8754 123.5465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -16.0123 -133.5739 105.2961 -6.1217 115.8437 -123.6225 33.12 150.1516 -87.3093 -36.2442 -156.7684 83.3466 177.2422 0.3096 -97.8191 22.0582 140.1958 78.4784 -161.6443 -43.5067 -0.3367 179.6022 -176.9957 2.9432 -0.1903 179.6886 0.2038 -179.7317 -0.0025 -179.8791 57.7889 -61.5558 179.0397 -57.5372 -176.8819 63.7137 179.02 59.6753 -59.7291 -168.2905 12.6497 -50.5106 130.4296 71.5509 -107.5089 25.4275 141.8771 -92.8943 -93.5058 22.9437 148.1724 140.1559 -103.3945 21.8341 59.8144 -63.0923 -178.5661 174.4714 51.5647 -63.9092 -58.8148 178.2785 62.8046 0.1336 -179.7478 179.2099 -0.6715 179.6629 -0.5236 0.5391 -179.6474 -179.6968 -59.8175 60.4499 -57.8355 62.0438 -177.6888 60.1939 -179.9268 -59.6594 -179.5338 0.4793 0.3551 -179.6318 -0.0928 179.8482 -179.9046 0.0363 -179.9941 0.1237 -0.0073 -179.8895 179.867 -0.2517 -0.0738 179.8074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00256 0.00310 0.00339 0.00502 0.00736 0.00750 0.00859 0.01196 0.01308 0.01692 0.01777 0.02076 0.02350 0.02458 0.02499 0.02712 0.03015 0.03554 0.03596 0.03620 0.03810 0.03892 0.04249 0.04420 0.04519 0.04572 0.04981 0.05111 0.05677 0.05862 0.06102 0.06818 0.07131 0.07327 0.08422 0.09159 0.09339 0.10296 0.10406 0.10824 0.10854 0.11263 0.11668 0.11705 0.12018 0.12134 0.12232 0.13436 0.13992 0.14917 0.15439 0.15696 0.15856 0.17434 0.18184 0.19128 0.19892 0.20355 0.21012 0.21680 0.23021 0.23449 0.23708 0.24495 0.24976 0.25254 0.25609 0.26335 0.28174 0.28455 0.29704 0.30652 0.31235 0.31982 0.32601 0.32869 0.33066 0.33326 0.33365 0.33733 0.34204 0.34579 0.34636 0.35147 0.35410 0.36133 0.36312 0.36438 0.36876 0.36998 0.37381 0.38088 0.40488 0.41711 0.42520 0.44572 0.45281 0.46352 0.49924 0.50278 0.52791 0.55938 Angle between quadratic step and forces= 72.08 degrees. 1 2 0.00046989 0.00000013 0.00000005 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33903 3.32896 2.67616 2.74827 2.67087 2.71465 2.57047 2.74283 2.54347 2.49564 2.50464 2.57501 2.90759 2.91188 2.89479 2.87778 2.06679 2.05828 2.06935 2.05679 2.05628 2.64845 2.64250 2.88801 2.06918 2.07160 2.06696 2.06428 2.07019 2.63236 2.62758 2.04393 2.62422 2.04395 2.62380 2.04535 2.03737 2.03980 1.91339 1.84661 2.12461 1.91171 2.24539 1.79412 1.79653 1.84981 1.89670 1.92796 1.91051 1.95167 1.92509 1.78946 1.91880 1.87674 1.99527 1.94389 1.93125 1.79922 1.88221 1.92195 1.98398 1.95382 1.91766 1.95761 1.88363 1.89854 1.89953 1.92092 1.90260 2.16279 2.07675 2.04354 1.97349 1.89471 1.87452 1.92739 1.92096 1.86908 1.93459 1.93734 1.93810 1.88296 1.88220 1.88648 2.13576 2.01901 2.12841 2.13525 2.06600 2.08193 2.07175 2.10200 2.10943 2.06855 2.10538 2.10925 1.92264 2.14233 2.21822 2.07537 2.08900 2.11882 1.99976 2.12713 2.15629 -0.27947 -2.33130 1.83776 -0.10684 2.02185 -2.15762 0.57805 2.62064 -1.52383 -0.63258 -2.73613 1.45467 3.09346 0.00540 -1.70727 0.38499 2.44688 1.36971 -2.82123 -0.75934 -0.00588 3.13465 -3.08916 0.05137 -0.00332 3.13616 0.00356 -3.13691 -0.00004 -3.13948 1.00861 -1.07435 3.12483 -1.00421 -3.08717 1.11201 3.12449 1.04153 -1.04247 -2.93722 0.22078 -0.88158 2.27643 1.24880 -1.87638 0.44379 2.47622 -1.62131 -1.63198 0.40044 2.58610 2.44618 -1.80458 0.38108 1.04396 -1.10117 -3.11657 3.04510 0.89997 -1.11543 -1.02651 3.11155 1.09615 0.00233 -3.13719 3.12780 -0.01172 3.13571 -0.00914 0.00941 -3.13544 -3.13630 -1.04401 1.05505 -1.00942 1.08287 -3.10125 1.05058 -3.14032 -1.04125 -3.13346 0.00837 0.00620 -3.13517 -0.00162 3.13894 -3.13993 0.00063 -3.14149 0.00216 -0.00013 -3.13966 3.13927 -0.00439 -0.00129 3.13823 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00008 0.00015 -0.00005 -0.00005 -0.00003 -0.00006 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00010 -0.00011 0.00011 0.00004 -0.00014 -0.00003 0.00020 -0.00010 -0.00006 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 0.00006 0.00011 -0.00004 -0.00004 -0.00009 -0.00002 0.00008 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00008 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00006 -0.00001 -0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00065 0.00046 0.00064 -0.00068 -0.00067 -0.00067 -0.00031 -0.00014 -0.00021 -0.00013 -0.00010 -0.00017 0.00036 0.00001 -0.00029 -0.00036 -0.00031 0.00014 0.00007 0.00011 0.00003 -0.00003 -0.00035 -0.00041 -0.00005 0.00004 -0.00005 0.00001 0.00007 -0.00002 0.00019 0.00024 0.00021 0.00006 0.00010 0.00008 0.00003 0.00007 0.00004 0.00028 0.00039 0.00025 0.00036 0.00033 0.00044 0.00047 0.00044 0.00051 0.00028 0.00025 0.00032 0.00036 0.00032 0.00040 -0.00007 -0.00012 -0.00011 -0.00001 -0.00006 -0.00005 -0.00004 -0.00009 -0.00008 0.00007 0.00006 -0.00004 -0.00005 -0.00012 -0.00014 -0.00001 -0.00004 -0.00004 -0.00003 -0.00006 0.00002 0.00003 0.00000 0.00005 0.00006 0.00004 0.00007 0.00006 0.00007 0.00006 0.00004 0.00006 0.00007 0.00008 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00006 -0.00008 0.00015 -0.00005 -0.00005 -0.00003 -0.00006 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00010 -0.00011 0.00011 0.00004 -0.00014 -0.00003 0.00020 -0.00010 -0.00006 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 0.00006 0.00011 -0.00004 -0.00004 -0.00009 -0.00002 0.00008 -0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00008 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00006 -0.00001 -0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00065 0.00046 0.00064 -0.00068 -0.00067 -0.00067 -0.00031 -0.00014 -0.00021 -0.00013 -0.00010 -0.00017 0.00036 0.00001 -0.00029 -0.00036 -0.00031 0.00014 0.00007 0.00011 0.00003 -0.00003 -0.00035 -0.00041 -0.00005 0.00004 -0.00005 0.00001 0.00007 -0.00002 0.00019 0.00024 0.00021 0.00006 0.00010 0.00008 0.00003 0.00007 0.00004 0.00028 0.00039 0.00025 0.00036 0.00033 0.00044 0.00047 0.00044 0.00051 0.00028 0.00025 0.00032 0.00036 0.00032 0.00040 -0.00007 -0.00012 -0.00011 -0.00001 -0.00006 -0.00005 -0.00004 -0.00009 -0.00008 0.00007 0.00006 -0.00004 -0.00005 -0.00012 -0.00014 -0.00001 -0.00004 -0.00004 -0.00003 -0.00006 0.00002 0.00003 0.00000 0.00005 0.00006 0.00004 0.00007 0.00006 0.00007 0.00006 0.00004 0.00006 0.00007 0.00008 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 3.33897 3.32888 2.67631 2.74821 2.67083 2.71462 2.57041 2.74285 2.54349 2.49569 2.50463 2.57500 2.90757 2.91185 2.89476 2.87780 2.06679 2.05827 2.06935 2.05679 2.05628 2.64847 2.64247 2.88802 2.06914 2.07159 2.06695 2.06428 2.07018 2.63234 2.62757 2.04392 2.62422 2.04396 2.62380 2.04535 2.03737 2.03979 1.91339 1.84666 2.12462 1.91175 2.24537 1.79410 1.79654 1.84982 1.89680 1.92785 1.91063 1.95171 1.92495 1.78943 1.91900 1.87664 1.99521 1.94393 1.93121 1.79918 1.88220 1.92194 1.98398 1.95381 1.91773 1.95772 1.88359 1.89850 1.89944 1.92090 1.90267 2.16275 2.07675 2.04357 1.97348 1.89475 1.87444 1.92741 1.92098 1.86909 1.93462 1.93731 1.93808 1.88297 1.88221 1.88649 2.13580 2.01903 2.12836 2.13524 2.06600 2.08194 2.07180 2.10198 2.10941 2.06856 2.10540 2.10923 1.92261 2.14231 2.21827 2.07537 2.08902 2.11879 1.99975 2.12712 2.15631 -0.27882 -2.33085 1.83840 -0.10753 2.02118 -2.15829 0.57774 2.62050 -1.52404 -0.63271 -2.73623 1.45451 3.09382 0.00542 -1.70755 0.38463 2.44657 1.36985 -2.82116 -0.75922 -0.00585 3.13462 -3.08951 0.05095 -0.00337 3.13619 0.00350 -3.13690 0.00002 -3.13950 1.00880 -1.07412 3.12504 -1.00415 -3.08707 1.11209 3.12452 1.04160 -1.04243 -2.93694 0.22117 -0.88132 2.27679 1.24912 -1.87595 0.44427 2.47666 -1.62080 -1.63170 0.40069 2.58642 2.44654 -1.80425 0.38148 1.04389 -1.10129 -3.11668 3.04509 0.89991 -1.11548 -1.02656 3.11145 1.09606 0.00240 -3.13713 3.12776 -0.01177 3.13559 -0.00928 0.00940 -3.13548 -3.13634 -1.04404 1.05499 -1.00940 1.08290 -3.10125 1.05064 -3.14025 -1.04122 -3.13338 0.00843 0.00627 -3.13510 -0.00158 3.13900 -3.13986 0.00072 -3.14151 0.00212 -0.00014 -3.13970 3.13924 -0.00441 -0.00134 3.13820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001852 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.930691e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2014.4805504124 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450400341 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.383028 0.000000 4.599843 6.693931 0.000000 3.062199 6.784243 2.259557 0.000000 4.516519 8.229139 2.851965 2.863332 0.000000 5.797328 8.996399 3.201850 3.938361 1.360234 0.000000 6.097868 10.317618 4.467956 4.160511 2.190394 2.257840 0.000000 3.214457 6.103140 1.416163 1.413366 2.481733 3.371199 4.351302 0.000000 5.157889 7.386951 1.454319 2.325257 3.678292 4.038152 4.738048 2.346126 0.000000 4.167663 7.069510 2.329841 1.436531 3.887417 4.678243 4.897077 2.273121 1.531856 0.000000 3.448362 6.799713 2.401696 2.411275 1.451444 2.456348 3.604132 1.538628 3.535654 3.586541 0.000000 2.781706 4.563278 2.430173 2.447681 3.827337 4.688854 5.824807 1.540898 3.312747 3.069715 2.527205 0.000000 6.236290 8.874279 2.438170 3.208260 3.708534 3.727151 4.076157 3.390110 1.522858 2.566551 4.132897 4.645991 0.000000 7.323913 9.431887 2.960664 4.440954 4.214205 3.729969 4.559941 4.210561 2.545363 3.925527 4.716886 5.381500 1.528268 0.000000 1.766937 4.012871 3.751859 3.040804 4.591324 5.649070 6.518654 2.597834 4.480262 3.836318 3.245585 1.401502 5.800096 6.682379 0.000000 4.049471 4.016074 2.730157 3.581724 4.735516 5.304660 6.768095 2.533431 3.623471 3.797311 3.495173 1.398352 5.012965 5.455401 2.388364 0.000000 2.682486 2.719731 4.861098 4.369972 5.910181 6.897979 7.891207 3.878867 5.572573 4.973781 4.510698 2.443512 6.983750 7.789873 1.392983 2.776077 0.000000 4.545856 2.730222 4.112554 4.767686 6.022844 6.612943 8.099567 3.835312 4.900637 4.944142 4.694785 2.443157 6.335413 6.750593 2.781302 1.390455 2.421845 0.000000 4.773436 9.124341 3.739765 3.066032 1.345947 2.210446 1.325396 3.284574 4.152438 4.058274 2.521621 4.683895 3.920222 4.668741 5.255483 5.754587 6.630675 7.036811 0.000000 3.985305 1.761611 4.983670 5.064825 6.503229 7.295207 8.574612 4.341582 5.726422 5.422079 5.090623 2.801695 7.192528 7.798938 2.393087 2.388452 1.388678 1.388456 7.393216 0.000000 6.556969 10.182943 4.132060 4.524160 2.095233 1.320638 1.362636 4.316838 4.619171 5.169597 3.492265 5.755971 3.916556 3.952812 6.649342 6.469233 7.963729 7.809855 2.102831 8.455781 0.000000 5.779224 7.201288 2.066247 3.204992 4.671517 4.920796 5.785356 3.084255 1.093700 2.182685 4.384284 3.654839 2.165677 2.796753 4.848709 3.583858 5.740289 4.705797 5.233474 5.660472 5.561034 0.000000 4.727817 8.020915 3.233966 2.051537 4.312625 5.094541 4.844021 3.187556 2.207447 1.089193 4.295873 4.090402 2.666921 4.174665 4.710078 4.882643 5.860544 6.002674 4.148898 6.406612 5.322952 2.847761 0.000000 4.080467 6.357688 2.878365 2.084466 4.762206 5.593421 5.946530 2.722939 2.190791 1.095055 4.191275 2.947025 3.456683 4.702051 3.539954 3.509688 4.456191 4.433644 5.025098 4.821734 6.194836 2.371266 1.787855 0.000000 4.095845 6.613510 2.652584 3.339548 2.064872 2.539520 4.223233 2.152515 4.018421 4.352872 1.088408 2.743188 4.630366 4.902738 3.561791 3.340588 4.626756 4.454789 3.338422 4.980589 3.783754 4.708596 5.166174 4.866477 0.000000 2.738000 6.680402 3.343865 2.700376 2.075466 3.250687 3.975865 2.167947 4.358069 4.070726 1.088138 2.762099 5.015420 5.737853 2.980924 3.927830 4.219885 4.942675 2.752732 5.041823 4.124083 5.214680 4.701928 4.568780 1.772079 0.000000 5.930700 9.190040 2.695604 2.954846 2.996799 3.104993 3.033496 3.294276 2.139973 2.736027 3.712970 4.740448 1.094962 2.168610 5.774593 5.359673 7.066312 6.725912 2.952235 7.455575 3.075022 3.056649 2.680114 3.789640 4.347141 4.505491 0.000000 6.807775 9.449748 3.365937 3.761024 4.654470 4.737318 4.739260 4.219039 2.125889 2.813677 5.087192 5.380611 1.096244 2.164907 6.446982 5.743013 7.593510 6.997068 4.654021 7.813834 4.755133 2.482912 2.562386 3.589129 5.663211 5.888616 1.762445 0.000000 8.140781 10.508569 3.950960 5.208985 4.680909 4.032282 4.529720 5.102580 3.491938 4.731164 5.435568 6.372383 2.172914 1.093787 7.638272 6.520080 8.796234 7.829709 4.933959 8.859919 3.917761 3.799256 4.785426 5.583074 5.650442 6.425547 2.503922 2.513781 0.000000 7.070226 9.065229 2.648658 4.424221 3.678166 2.999965 4.314526 3.886893 2.810588 4.213174 4.141288 5.030133 2.173822 1.092372 6.363119 5.058080 7.454415 6.359264 4.382095 7.432434 3.461870 3.153690 4.652671 4.985680 4.133975 5.209730 2.531987 3.077566 1.767359 0.000000 7.837438 9.359162 3.354164 5.011105 5.130844 4.679759 5.642889 4.717231 2.817455 4.274603 5.426287 5.663259 2.176729 1.095499 7.002384 5.494292 7.981839 6.677939 5.672889 7.821562 5.015147 2.625178 4.587934 4.848922 5.524388 6.460355 3.082634 2.514284 1.769397 1.771007 0.000000 4.914732 4.868767 2.307080 3.815513 4.660646 4.973172 6.600021 2.688492 3.212252 3.817319 3.635659 2.136053 4.482190 4.678214 3.367868 1.081599 3.857676 2.138819 5.749450 3.368845 6.133078 3.030439 4.890794 3.681577 3.366913 4.320855 4.963322 5.247804 5.753223 4.251187 4.615062 0.000000 2.785903 2.861686 5.838415 5.067836 6.628726 7.700327 8.532681 4.749636 6.495163 5.736319 5.259411 3.420199 7.881972 8.767783 2.153313 3.857683 1.081611 3.402879 7.233316 2.153897 8.715075 6.703858 6.525198 5.191152 5.436242 4.783315 7.894907 8.450732 9.751647 8.449751 8.995657 4.939281 0.000000 5.627988 2.879509 4.708656 5.669506 6.806671 7.243119 8.872872 4.687113 5.450440 5.691779 5.538286 3.420480 6.841819 7.075441 3.863650 2.153687 3.403538 1.082355 7.885450 2.154208 8.464603 5.076668 6.751764 5.158054 5.175080 5.885384 7.349020 7.482233 8.159864 6.674868 6.855997 2.471007 4.298846 0.000000 4.194263 8.977270 4.157417 2.850620 2.131619 3.236295 2.154697 3.416963 4.432172 3.948163 2.845197 4.672849 4.384874 5.380109 4.990557 5.900247 6.359900 7.104735 1.078128 7.280207 3.160494 5.514787 3.922103 4.827320 3.824743 2.735305 3.442523 4.973966 5.697059 5.211819 6.331016 6.065149 6.838812 8.036077 0.000000 7.626740 11.070144 4.888907 5.510923 3.136214 2.101135 2.155814 5.264099 5.304772 6.019706 4.479949 6.688903 4.397664 4.116226 7.651823 7.283444 8.943425 8.623730 3.144959 9.356685 1.079414 6.158843 6.130067 7.055264 4.631539 5.153995 3.655212 5.168383 3.834368 3.629231 5.147898 6.835273 9.726485 9.200043 4.174339 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5167476 0.1517739 0.1360494 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= 568 RedAO= T EigKep= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.55D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94493054329 -1777.94493054 1 1.772222382002e+03 -8.213881452861e+03 2.649283254538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.44D+02 6.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.31D+01 8.59D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.25D-01 4.46D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.03D-03 2.90D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.30D-06 2.55D-04. 102 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.25D-08 1.09D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.83D-11 3.40D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.03D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.460 -5.917 269.849 8.831 -35.434 223.870 369.191 -8.412 312.145 12.408 -50.837 260.064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78433.800S Sat Aug 28 06:35:35 2021 -1.03208634e+00 1.07118512e+00 7.65180975e-01 3.49460195e+02 -5.91742486e+00 2.69848968e+02 8.83081472e+00 -3.54338760e+01 2.23869617e+02 -18.6229 -8.5127 -0.0017 -0.0012 -0.0009 9.2229 27.4068 41.9614 53.0752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4618 41.7900 53.0352 57.3545 76.6101 88.0451 112.1885 123.2325 146.8915 169.6464 175.1517 184.8592 215.8217 248.9695 270.1266 282.0650 301.0333 326.8754 374.4416 381.2471 400.1292 408.2330 453.5883 461.9344 506.9401 539.6757 575.5009 641.1091 671.6544 678.8424 691.1453 713.2404 742.8285 749.4848 792.4344 794.6834 819.4308 842.8733 847.4348 875.8255 878.5942 885.1591 898.3740 947.8308 950.7720 982.9251 986.0284 990.9024 1008.6848 1025.2762 1034.4595 1066.1964 1071.5438 1074.5933 1114.2273 1117.5750 1142.8534 1163.2362 1169.3082 1196.3094 1203.3782 1219.2739 1229.4631 1253.6452 1283.1082 1290.5698 1293.1001 1306.9566 1314.2792 1339.2601 1352.3381 1376.8385 1393.0270 1398.9678 1405.8261 1408.5750 1410.5101 1456.5737 1473.2798 1478.0649 1488.1748 1489.4127 1496.3682 1508.3150 1533.2986 1590.9275 1617.7014 3019.0332 3023.6087 3030.7666 3050.0012 3066.5341 3082.0101 3100.9709 3110.0013 3126.4670 3166.5212 3201.9195 3211.2092 3215.3025 3247.2035 3265.9839 9.5494 6.6462 4.1086 4.7896 4.5516 5.0631 4.8972 2.6406 6.4273 6.5670 4.4689 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0.773 1.452 0.933 23 0.812 1.353 0.785 24 0.820 1.334 0.760 25 0.862 1.235 0.641 26 0.895 1.162 0.566 27 0.932 1.084 0.494 0.304859e+23 22.484099 51.771552 0.156075e+08 7.193334 16.563264 0.100000e+01 0.000000 0.000000 0.232479e+09 8.366383 19.264310 0.840199e+07 6.924382 15.943979 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9449305 1.933E-9 1.101E-5 0.2781562 0.2970064 -1777.6479241 -1777.6469799 -1777.7156563 3.0859203,-6.7364655,3.6505452,12.4926058,4.641435,-1.0484318 C01 [X(C14H15Cl2N3O2)] -0.0584569 -1.5942325 -0.5031374 -0.081463 0.0320626 0.021168 0.0584416 -0.2078187 -0.2483829 0.0525555 -0.2600594 -0.9827209 -0.7077814 0.5075049 0.1831752 0.5129701 -0.5040559 -0.1607888 0.1590434 -0.1434075 -0.1887852 -1.6782157 -0.0580259 -0.2948796 -0.1719681 -0.6852186 -0.0425366 -0.2391277 0.0648276 -0.7753737 -1.2725312 -0.1959017 0.0648172 -0.2400776 -0.9026349 0.087087 0.0723446 -0.020886 -0.7864296 -0.5776987 0.3752722 0.1617267 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291.4070732|-69.5878184|262.1573408|-4.3888789|16.6001246|289.614366 -0.000005886 -0.000019340 -0.000007684 -0.000014714 0.000007514 -0.000001359 -0.000007137 -0.000031169 -0.000028055 -0.000005093 -0.000026159 -0.000009597 -0.000008337 0.000016138 -0.000011260 0.000019853 -0.000020130 0.000007234 0.000001560 -0.000011719 0.000006151 0.000011845 0.000014327 0.000032437 0.000003005 0.000021212 -0.000008220 -0.000000613 0.000000804 0.000003061 0.000016901 -0.000004673 0.000011325 0.000000361 -0.000004923 -0.000020088 -0.000005808 0.000006434 0.000009933 -0.000000127 0.000013807 -0.000009003 0.000000175 -0.000001818 0.000020810 -0.000003323 0.000008420 0.000004462 -0.000016629 -0.000000422 -0.000012887 -0.000003763 0.000005141 0.000000650 -0.000005282 -0.000002153 0.000025384 0.000013605 -0.000012375 -0.000006796 -0.000001001 0.000018359 0.000022006 0.000002703 0.000011431 -0.000010539 -0.000003488 0.000001540 -0.000010907 -0.000001089 0.000001176 -0.000012413 -0.000004517 -0.000002883 0.000004330 -0.000008832 -0.000005173 0.000007520 -0.000001032 -0.000006819 -0.000008711 0.000004803 0.000003022 -0.000008563 0.000006363 0.000009743 -0.000002162 0.000005058 0.000008594 0.000004208 0.000005636 0.000013667 -0.000001913 0.000000289 0.000005552 -0.000000964 -0.000004755 -0.000011432 -0.000000844 0.000004488 0.000006691 -0.000004181 -0.000001675 -0.000012432 0.000003460 0.000006455 0.000000049 0.000013176 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF8/ #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 etaconazole_RS CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2014.4805504124 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450400341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383028 0.000000 4.599843 6.693931 0.000000 3.062199 6.784243 2.259557 0.000000 4.516519 8.229139 2.851965 2.863332 0.000000 5.797328 8.996399 3.201850 3.938361 1.360234 0.000000 6.097868 10.317618 4.467956 4.160511 2.190394 2.257840 0.000000 3.214457 6.103140 1.416163 1.413366 2.481733 3.371199 4.351302 0.000000 5.157889 7.386951 1.454319 2.325257 3.678292 4.038152 4.738048 2.346126 0.000000 4.167663 7.069510 2.329841 1.436531 3.887417 4.678243 4.897077 2.273121 1.531856 0.000000 3.448362 6.799713 2.401696 2.411275 1.451444 2.456348 3.604132 1.538628 3.535654 3.586541 0.000000 2.781706 4.563278 2.430173 2.447681 3.827337 4.688854 5.824807 1.540898 3.312747 3.069715 2.527205 0.000000 6.236290 8.874279 2.438170 3.208260 3.708534 3.727151 4.076157 3.390110 1.522858 2.566551 4.132897 4.645991 0.000000 7.323913 9.431887 2.960664 4.440954 4.214205 3.729969 4.559941 4.210561 2.545363 3.925527 4.716886 5.381500 1.528268 0.000000 1.766937 4.012871 3.751859 3.040804 4.591324 5.649070 6.518654 2.597834 4.480262 3.836318 3.245585 1.401502 5.800096 6.682379 0.000000 4.049471 4.016074 2.730157 3.581724 4.735516 5.304660 6.768095 2.533431 3.623471 3.797311 3.495173 1.398352 5.012965 5.455401 2.388364 0.000000 2.682486 2.719731 4.861098 4.369972 5.910181 6.897979 7.891207 3.878867 5.572573 4.973781 4.510698 2.443512 6.983750 7.789873 1.392983 2.776077 0.000000 4.545856 2.730222 4.112554 4.767686 6.022844 6.612943 8.099567 3.835312 4.900637 4.944142 4.694785 2.443157 6.335413 6.750593 2.781302 1.390455 2.421845 0.000000 4.773436 9.124341 3.739765 3.066032 1.345947 2.210446 1.325396 3.284574 4.152438 4.058274 2.521621 4.683895 3.920222 4.668741 5.255483 5.754587 6.630675 7.036811 0.000000 3.985305 1.761611 4.983670 5.064825 6.503229 7.295207 8.574612 4.341582 5.726422 5.422079 5.090623 2.801695 7.192528 7.798938 2.393087 2.388452 1.388678 1.388456 7.393216 0.000000 6.556969 10.182943 4.132060 4.524160 2.095233 1.320638 1.362636 4.316838 4.619171 5.169597 3.492265 5.755971 3.916556 3.952812 6.649342 6.469233 7.963729 7.809855 2.102831 8.455781 0.000000 5.779224 7.201288 2.066247 3.204992 4.671517 4.920796 5.785356 3.084255 1.093700 2.182685 4.384284 3.654839 2.165677 2.796753 4.848709 3.583858 5.740289 4.705797 5.233474 5.660472 5.561034 0.000000 4.727817 8.020915 3.233966 2.051537 4.312625 5.094541 4.844021 3.187556 2.207447 1.089193 4.295873 4.090402 2.666921 4.174665 4.710078 4.882643 5.860544 6.002674 4.148898 6.406612 5.322952 2.847761 0.000000 4.080467 6.357688 2.878365 2.084466 4.762206 5.593421 5.946530 2.722939 2.190791 1.095055 4.191275 2.947025 3.456683 4.702051 3.539954 3.509688 4.456191 4.433644 5.025098 4.821734 6.194836 2.371266 1.787855 0.000000 4.095845 6.613510 2.652584 3.339548 2.064872 2.539520 4.223233 2.152515 4.018421 4.352872 1.088408 2.743188 4.630366 4.902738 3.561791 3.340588 4.626756 4.454789 3.338422 4.980589 3.783754 4.708596 5.166174 4.866477 0.000000 2.738000 6.680402 3.343865 2.700376 2.075466 3.250687 3.975865 2.167947 4.358069 4.070726 1.088138 2.762099 5.015420 5.737853 2.980924 3.927830 4.219885 4.942675 2.752732 5.041823 4.124083 5.214680 4.701928 4.568780 1.772079 0.000000 5.930700 9.190040 2.695604 2.954846 2.996799 3.104993 3.033496 3.294276 2.139973 2.736027 3.712970 4.740448 1.094962 2.168610 5.774593 5.359673 7.066312 6.725912 2.952235 7.455575 3.075022 3.056649 2.680114 3.789640 4.347141 4.505491 0.000000 6.807775 9.449748 3.365937 3.761024 4.654470 4.737318 4.739260 4.219039 2.125889 2.813677 5.087192 5.380611 1.096244 2.164907 6.446982 5.743013 7.593510 6.997068 4.654021 7.813834 4.755133 2.482912 2.562386 3.589129 5.663211 5.888616 1.762445 0.000000 8.140781 10.508569 3.950960 5.208985 4.680909 4.032282 4.529720 5.102580 3.491938 4.731164 5.435568 6.372383 2.172914 1.093787 7.638272 6.520080 8.796234 7.829709 4.933959 8.859919 3.917761 3.799256 4.785426 5.583074 5.650442 6.425547 2.503922 2.513781 0.000000 7.070226 9.065229 2.648658 4.424221 3.678166 2.999965 4.314526 3.886893 2.810588 4.213174 4.141288 5.030133 2.173822 1.092372 6.363119 5.058080 7.454415 6.359264 4.382095 7.432434 3.461870 3.153690 4.652671 4.985680 4.133975 5.209730 2.531987 3.077566 1.767359 0.000000 7.837438 9.359162 3.354164 5.011105 5.130844 4.679759 5.642889 4.717231 2.817455 4.274603 5.426287 5.663259 2.176729 1.095499 7.002384 5.494292 7.981839 6.677939 5.672889 7.821562 5.015147 2.625178 4.587934 4.848922 5.524388 6.460355 3.082634 2.514284 1.769397 1.771007 0.000000 4.914732 4.868767 2.307080 3.815513 4.660646 4.973172 6.600021 2.688492 3.212252 3.817319 3.635659 2.136053 4.482190 4.678214 3.367868 1.081599 3.857676 2.138819 5.749450 3.368845 6.133078 3.030439 4.890794 3.681577 3.366913 4.320855 4.963322 5.247804 5.753223 4.251187 4.615062 0.000000 2.785903 2.861686 5.838415 5.067836 6.628726 7.700327 8.532681 4.749636 6.495163 5.736319 5.259411 3.420199 7.881972 8.767783 2.153313 3.857683 1.081611 3.402879 7.233316 2.153897 8.715075 6.703858 6.525198 5.191152 5.436242 4.783315 7.894907 8.450732 9.751647 8.449751 8.995657 4.939281 0.000000 5.627988 2.879509 4.708656 5.669506 6.806671 7.243119 8.872872 4.687113 5.450440 5.691779 5.538286 3.420480 6.841819 7.075441 3.863650 2.153687 3.403538 1.082355 7.885450 2.154208 8.464603 5.076668 6.751764 5.158054 5.175080 5.885384 7.349020 7.482233 8.159864 6.674868 6.855997 2.471007 4.298846 0.000000 4.194263 8.977270 4.157417 2.850620 2.131619 3.236295 2.154697 3.416963 4.432172 3.948163 2.845197 4.672849 4.384874 5.380109 4.990557 5.900247 6.359900 7.104735 1.078128 7.280207 3.160494 5.514787 3.922103 4.827320 3.824743 2.735305 3.442523 4.973966 5.697059 5.211819 6.331016 6.065149 6.838812 8.036077 0.000000 7.626740 11.070144 4.888907 5.510923 3.136214 2.101135 2.155814 5.264099 5.304772 6.019706 4.479949 6.688903 4.397664 4.116226 7.651823 7.283444 8.943425 8.623730 3.144959 9.356685 1.079414 6.158843 6.130067 7.055264 4.631539 5.153995 3.655212 5.168383 3.834368 3.629231 5.147898 6.835273 9.726485 9.200043 4.174339 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5167476 0.1517739 0.1360494 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= 568 RedAO= T EigKep= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.55D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94493054306 -1777.94493054 1 1.772222381698e+03 -8.213881453448e+03 2.649283255427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT1014.800S Sat Aug 28 06:36:21 2021 GINC-DEPAZ13 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9449305 RMSD=2.195e-09 Dipole=-0.0584574,-1.5942321,-0.5031385 Quadrupole=3.085917,-6.7364637,3.6505468,12.49261,4.6414366,-1.0484348 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5367761395 -0.6040992969 2.4359832502 0 4.2186776207 -3.5025363117 -1.2223569274 0 -1.2694368785 0.3277559321 -1.0875613929 0 -1.1900377097 -0.143775354 1.1208210656 0 -0.9551106448 2.6497914395 0.5381851972 0 -1.4241519065 3.4611909369 -0.4476483974 0 -2.6152753654 3.7512539012 1.448381749 0 -0.40041012 0.2848735192 0.0297886302 0 -2.4810311801 -0.4208565211 -0.7931746857 0 -2.1632380355 -1.044999529 0.5691893999 0 0.1221860656 1.7061544244 0.3022391503 0 0.7750708732 -0.6746303922 -0.2384738025 0 -3.6819961329 0.5155006926 -0.7892648818 0 -3.8926843027 1.2249376099 -2.1263934682 0 1.6682798485 -1.1123495976 0.7488388696 0 0.9920715428 -1.1327522589 -1.5417091479 0 2.7211676812 -1.9771929299 0.4592285302 0 2.035151709 -1.9940804871 -1.8633630233 0 -1.6805675123 2.8349500416 1.6566669166 0 2.8890228015 -2.4086196628 -0.8500159681 0 -2.4146689061 4.1011749362 0.1468094638 0 -2.5912989923 -1.1864244337 -1.5664313819 0 -3.015176573 -1.0720413557 1.2472830227 0 -1.7344527512 -2.0477165655 0.4699610219 0 0.6819922852 2.0472706575 -0.5666038635 0 0.7803550441 1.7021078578 1.1687500287 0 -3.551057942 1.24687769 0.0150267101 0 -4.5646388998 -0.0844032476 -0.5386506774 0 -4.7593558603 1.8906927191 -2.0814326692 0 -3.0206473406 1.8268877751 -2.391882168 0 -4.0655357433 0.5028586993 -2.931900563 0 0.3185210229 -0.8032363473 -2.3211991928 0 3.392618662 -2.3042467781 1.2415786166 0 2.1760531693 -2.3334619809 -2.8814291306 0 -1.4937198621 2.2924713879 2.5694461343 0 -3.0070138159 4.8407954213 -0.3701266369 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF8/ #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 etaconazole_RS CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2014.4805504124 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450400341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383028 0.000000 4.599843 6.693931 0.000000 3.062199 6.784243 2.259557 0.000000 4.516519 8.229139 2.851965 2.863332 0.000000 5.797328 8.996399 3.201850 3.938361 1.360234 0.000000 6.097868 10.317618 4.467956 4.160511 2.190394 2.257840 0.000000 3.214457 6.103140 1.416163 1.413366 2.481733 3.371199 4.351302 0.000000 5.157889 7.386951 1.454319 2.325257 3.678292 4.038152 4.738048 2.346126 0.000000 4.167663 7.069510 2.329841 1.436531 3.887417 4.678243 4.897077 2.273121 1.531856 0.000000 3.448362 6.799713 2.401696 2.411275 1.451444 2.456348 3.604132 1.538628 3.535654 3.586541 0.000000 2.781706 4.563278 2.430173 2.447681 3.827337 4.688854 5.824807 1.540898 3.312747 3.069715 2.527205 0.000000 6.236290 8.874279 2.438170 3.208260 3.708534 3.727151 4.076157 3.390110 1.522858 2.566551 4.132897 4.645991 0.000000 7.323913 9.431887 2.960664 4.440954 4.214205 3.729969 4.559941 4.210561 2.545363 3.925527 4.716886 5.381500 1.528268 0.000000 1.766937 4.012871 3.751859 3.040804 4.591324 5.649070 6.518654 2.597834 4.480262 3.836318 3.245585 1.401502 5.800096 6.682379 0.000000 4.049471 4.016074 2.730157 3.581724 4.735516 5.304660 6.768095 2.533431 3.623471 3.797311 3.495173 1.398352 5.012965 5.455401 2.388364 0.000000 2.682486 2.719731 4.861098 4.369972 5.910181 6.897979 7.891207 3.878867 5.572573 4.973781 4.510698 2.443512 6.983750 7.789873 1.392983 2.776077 0.000000 4.545856 2.730222 4.112554 4.767686 6.022844 6.612943 8.099567 3.835312 4.900637 4.944142 4.694785 2.443157 6.335413 6.750593 2.781302 1.390455 2.421845 0.000000 4.773436 9.124341 3.739765 3.066032 1.345947 2.210446 1.325396 3.284574 4.152438 4.058274 2.521621 4.683895 3.920222 4.668741 5.255483 5.754587 6.630675 7.036811 0.000000 3.985305 1.761611 4.983670 5.064825 6.503229 7.295207 8.574612 4.341582 5.726422 5.422079 5.090623 2.801695 7.192528 7.798938 2.393087 2.388452 1.388678 1.388456 7.393216 0.000000 6.556969 10.182943 4.132060 4.524160 2.095233 1.320638 1.362636 4.316838 4.619171 5.169597 3.492265 5.755971 3.916556 3.952812 6.649342 6.469233 7.963729 7.809855 2.102831 8.455781 0.000000 5.779224 7.201288 2.066247 3.204992 4.671517 4.920796 5.785356 3.084255 1.093700 2.182685 4.384284 3.654839 2.165677 2.796753 4.848709 3.583858 5.740289 4.705797 5.233474 5.660472 5.561034 0.000000 4.727817 8.020915 3.233966 2.051537 4.312625 5.094541 4.844021 3.187556 2.207447 1.089193 4.295873 4.090402 2.666921 4.174665 4.710078 4.882643 5.860544 6.002674 4.148898 6.406612 5.322952 2.847761 0.000000 4.080467 6.357688 2.878365 2.084466 4.762206 5.593421 5.946530 2.722939 2.190791 1.095055 4.191275 2.947025 3.456683 4.702051 3.539954 3.509688 4.456191 4.433644 5.025098 4.821734 6.194836 2.371266 1.787855 0.000000 4.095845 6.613510 2.652584 3.339548 2.064872 2.539520 4.223233 2.152515 4.018421 4.352872 1.088408 2.743188 4.630366 4.902738 3.561791 3.340588 4.626756 4.454789 3.338422 4.980589 3.783754 4.708596 5.166174 4.866477 0.000000 2.738000 6.680402 3.343865 2.700376 2.075466 3.250687 3.975865 2.167947 4.358069 4.070726 1.088138 2.762099 5.015420 5.737853 2.980924 3.927830 4.219885 4.942675 2.752732 5.041823 4.124083 5.214680 4.701928 4.568780 1.772079 0.000000 5.930700 9.190040 2.695604 2.954846 2.996799 3.104993 3.033496 3.294276 2.139973 2.736027 3.712970 4.740448 1.094962 2.168610 5.774593 5.359673 7.066312 6.725912 2.952235 7.455575 3.075022 3.056649 2.680114 3.789640 4.347141 4.505491 0.000000 6.807775 9.449748 3.365937 3.761024 4.654470 4.737318 4.739260 4.219039 2.125889 2.813677 5.087192 5.380611 1.096244 2.164907 6.446982 5.743013 7.593510 6.997068 4.654021 7.813834 4.755133 2.482912 2.562386 3.589129 5.663211 5.888616 1.762445 0.000000 8.140781 10.508569 3.950960 5.208985 4.680909 4.032282 4.529720 5.102580 3.491938 4.731164 5.435568 6.372383 2.172914 1.093787 7.638272 6.520080 8.796234 7.829709 4.933959 8.859919 3.917761 3.799256 4.785426 5.583074 5.650442 6.425547 2.503922 2.513781 0.000000 7.070226 9.065229 2.648658 4.424221 3.678166 2.999965 4.314526 3.886893 2.810588 4.213174 4.141288 5.030133 2.173822 1.092372 6.363119 5.058080 7.454415 6.359264 4.382095 7.432434 3.461870 3.153690 4.652671 4.985680 4.133975 5.209730 2.531987 3.077566 1.767359 0.000000 7.837438 9.359162 3.354164 5.011105 5.130844 4.679759 5.642889 4.717231 2.817455 4.274603 5.426287 5.663259 2.176729 1.095499 7.002384 5.494292 7.981839 6.677939 5.672889 7.821562 5.015147 2.625178 4.587934 4.848922 5.524388 6.460355 3.082634 2.514284 1.769397 1.771007 0.000000 4.914732 4.868767 2.307080 3.815513 4.660646 4.973172 6.600021 2.688492 3.212252 3.817319 3.635659 2.136053 4.482190 4.678214 3.367868 1.081599 3.857676 2.138819 5.749450 3.368845 6.133078 3.030439 4.890794 3.681577 3.366913 4.320855 4.963322 5.247804 5.753223 4.251187 4.615062 0.000000 2.785903 2.861686 5.838415 5.067836 6.628726 7.700327 8.532681 4.749636 6.495163 5.736319 5.259411 3.420199 7.881972 8.767783 2.153313 3.857683 1.081611 3.402879 7.233316 2.153897 8.715075 6.703858 6.525198 5.191152 5.436242 4.783315 7.894907 8.450732 9.751647 8.449751 8.995657 4.939281 0.000000 5.627988 2.879509 4.708656 5.669506 6.806671 7.243119 8.872872 4.687113 5.450440 5.691779 5.538286 3.420480 6.841819 7.075441 3.863650 2.153687 3.403538 1.082355 7.885450 2.154208 8.464603 5.076668 6.751764 5.158054 5.175080 5.885384 7.349020 7.482233 8.159864 6.674868 6.855997 2.471007 4.298846 0.000000 4.194263 8.977270 4.157417 2.850620 2.131619 3.236295 2.154697 3.416963 4.432172 3.948163 2.845197 4.672849 4.384874 5.380109 4.990557 5.900247 6.359900 7.104735 1.078128 7.280207 3.160494 5.514787 3.922103 4.827320 3.824743 2.735305 3.442523 4.973966 5.697059 5.211819 6.331016 6.065149 6.838812 8.036077 0.000000 7.626740 11.070144 4.888907 5.510923 3.136214 2.101135 2.155814 5.264099 5.304772 6.019706 4.479949 6.688903 4.397664 4.116226 7.651823 7.283444 8.943425 8.623730 3.144959 9.356685 1.079414 6.158843 6.130067 7.055264 4.631539 5.153995 3.655212 5.168383 3.834368 3.629231 5.147898 6.835273 9.726485 9.200043 4.174339 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5167476 0.1517739 0.1360494 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= 568 RedAO= T EigKep= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.55D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94493054306 -1777.94493054 1 1.772222381698e+03 -8.213881453448e+03 2.649283255427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0157 247.19 0.0034 0.000 83 86 -0.16173 83 87 0.11921 84 86 0.39319 85 86 0.13159 85 87 0.52854 -1777.76060600 2 Singlet-A 5.4633 226.94 0.1640 0.000 82 86 -0.10951 83 86 -0.16528 84 86 -0.15154 84 87 -0.21630 85 86 0.60422 85 87 -0.11330 3 Singlet-A 5.5968 221.53 0.0123 0.000 82 86 0.32967 83 86 0.53245 83 87 0.16495 84 86 0.14503 84 87 -0.14777 85 86 0.15825 4 Singlet-A 5.6822 218.20 0.0213 0.000 82 86 -0.10176 82 87 0.30611 83 87 0.56150 84 87 0.18173 85 87 -0.15063 5 Singlet-A 5.7682 214.94 0.0012 0.000 81 86 0.10088 82 86 0.10585 85 88 0.56302 85 89 0.35062 6 Singlet-A 5.7791 214.54 0.0152 0.000 81 86 0.38708 82 86 0.45541 83 86 -0.19195 84 86 -0.21595 84 87 0.11284 85 88 -0.13006 7 Singlet-A 5.8984 210.20 0.0187 0.000 81 87 0.32386 82 87 0.48790 83 87 -0.12199 84 87 -0.31073 85 87 0.12033 8 Singlet-A 5.9789 207.37 0.2206 0.000 81 86 0.52273 82 86 -0.22383 82 87 -0.12762 84 86 0.26824 84 87 -0.17774 85 87 -0.17524 9 Singlet-A 6.0342 205.47 0.0258 0.000 81 87 -0.12021 83 88 -0.22369 83 89 -0.15502 84 86 -0.11140 84 88 0.49589 84 89 0.31038 10 Singlet-A 6.0567 204.71 0.3156 0.000 81 86 -0.15494 81 87 0.36227 82 86 0.22475 83 86 -0.21098 83 88 -0.10722 84 86 0.28203 84 88 0.12655 84 89 0.11603 85 87 -0.29149 PT34732.800S Sat Aug 28 07:00:36 2021 GINC-DEPAZ13 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9449305 RMSD=2.064e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5367761395 -0.6040992969 2.4359832502 0 4.2186776207 -3.5025363117 -1.2223569274 0 -1.2694368785 0.3277559321 -1.0875613929 0 -1.1900377097 -0.143775354 1.1208210656 0 -0.9551106448 2.6497914395 0.5381851972 0 -1.4241519065 3.4611909369 -0.4476483974 0 -2.6152753654 3.7512539012 1.448381749 0 -0.40041012 0.2848735192 0.0297886302 0 -2.4810311801 -0.4208565211 -0.7931746857 0 -2.1632380355 -1.044999529 0.5691893999 0 0.1221860656 1.7061544244 0.3022391503 0 0.7750708732 -0.6746303922 -0.2384738025 0 -3.6819961329 0.5155006926 -0.7892648818 0 -3.8926843027 1.2249376099 -2.1263934682 0 1.6682798485 -1.1123495976 0.7488388696 0 0.9920715428 -1.1327522589 -1.5417091479 0 2.7211676812 -1.9771929299 0.4592285302 0 2.035151709 -1.9940804871 -1.8633630233 0 -1.6805675123 2.8349500416 1.6566669166 0 2.8890228015 -2.4086196628 -0.8500159681 0 -2.4146689061 4.1011749362 0.1468094638 0 -2.5912989923 -1.1864244337 -1.5664313819 0 -3.015176573 -1.0720413557 1.2472830227 0 -1.7344527512 -2.0477165655 0.4699610219 0 0.6819922852 2.0472706575 -0.5666038635 0 0.7803550441 1.7021078578 1.1687500287 0 -3.551057942 1.24687769 0.0150267101 0 -4.5646388998 -0.0844032476 -0.5386506774 0 -4.7593558603 1.8906927191 -2.0814326692 0 -3.0206473406 1.8268877751 -2.391882168 0 -4.0655357433 0.5028586993 -2.931900563 0 0.3185210229 -0.8032363473 -2.3211991928 0 3.392618662 -2.3042467781 1.2415786166 0 2.1760531693 -2.3334619809 -2.8814291306 0 -1.4937198621 2.2924713879 2.5694461343 0 -3.0070138159 4.8407954213 -0.3701266369 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF8/ #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 etaconazole_RS CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2014.4805504124 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450400341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383028 0.000000 4.599843 6.693931 0.000000 3.062199 6.784243 2.259557 0.000000 4.516519 8.229139 2.851965 2.863332 0.000000 5.797328 8.996399 3.201850 3.938361 1.360234 0.000000 6.097868 10.317618 4.467956 4.160511 2.190394 2.257840 0.000000 3.214457 6.103140 1.416163 1.413366 2.481733 3.371199 4.351302 0.000000 5.157889 7.386951 1.454319 2.325257 3.678292 4.038152 4.738048 2.346126 0.000000 4.167663 7.069510 2.329841 1.436531 3.887417 4.678243 4.897077 2.273121 1.531856 0.000000 3.448362 6.799713 2.401696 2.411275 1.451444 2.456348 3.604132 1.538628 3.535654 3.586541 0.000000 2.781706 4.563278 2.430173 2.447681 3.827337 4.688854 5.824807 1.540898 3.312747 3.069715 2.527205 0.000000 6.236290 8.874279 2.438170 3.208260 3.708534 3.727151 4.076157 3.390110 1.522858 2.566551 4.132897 4.645991 0.000000 7.323913 9.431887 2.960664 4.440954 4.214205 3.729969 4.559941 4.210561 2.545363 3.925527 4.716886 5.381500 1.528268 0.000000 1.766937 4.012871 3.751859 3.040804 4.591324 5.649070 6.518654 2.597834 4.480262 3.836318 3.245585 1.401502 5.800096 6.682379 0.000000 4.049471 4.016074 2.730157 3.581724 4.735516 5.304660 6.768095 2.533431 3.623471 3.797311 3.495173 1.398352 5.012965 5.455401 2.388364 0.000000 2.682486 2.719731 4.861098 4.369972 5.910181 6.897979 7.891207 3.878867 5.572573 4.973781 4.510698 2.443512 6.983750 7.789873 1.392983 2.776077 0.000000 4.545856 2.730222 4.112554 4.767686 6.022844 6.612943 8.099567 3.835312 4.900637 4.944142 4.694785 2.443157 6.335413 6.750593 2.781302 1.390455 2.421845 0.000000 4.773436 9.124341 3.739765 3.066032 1.345947 2.210446 1.325396 3.284574 4.152438 4.058274 2.521621 4.683895 3.920222 4.668741 5.255483 5.754587 6.630675 7.036811 0.000000 3.985305 1.761611 4.983670 5.064825 6.503229 7.295207 8.574612 4.341582 5.726422 5.422079 5.090623 2.801695 7.192528 7.798938 2.393087 2.388452 1.388678 1.388456 7.393216 0.000000 6.556969 10.182943 4.132060 4.524160 2.095233 1.320638 1.362636 4.316838 4.619171 5.169597 3.492265 5.755971 3.916556 3.952812 6.649342 6.469233 7.963729 7.809855 2.102831 8.455781 0.000000 5.779224 7.201288 2.066247 3.204992 4.671517 4.920796 5.785356 3.084255 1.093700 2.182685 4.384284 3.654839 2.165677 2.796753 4.848709 3.583858 5.740289 4.705797 5.233474 5.660472 5.561034 0.000000 4.727817 8.020915 3.233966 2.051537 4.312625 5.094541 4.844021 3.187556 2.207447 1.089193 4.295873 4.090402 2.666921 4.174665 4.710078 4.882643 5.860544 6.002674 4.148898 6.406612 5.322952 2.847761 0.000000 4.080467 6.357688 2.878365 2.084466 4.762206 5.593421 5.946530 2.722939 2.190791 1.095055 4.191275 2.947025 3.456683 4.702051 3.539954 3.509688 4.456191 4.433644 5.025098 4.821734 6.194836 2.371266 1.787855 0.000000 4.095845 6.613510 2.652584 3.339548 2.064872 2.539520 4.223233 2.152515 4.018421 4.352872 1.088408 2.743188 4.630366 4.902738 3.561791 3.340588 4.626756 4.454789 3.338422 4.980589 3.783754 4.708596 5.166174 4.866477 0.000000 2.738000 6.680402 3.343865 2.700376 2.075466 3.250687 3.975865 2.167947 4.358069 4.070726 1.088138 2.762099 5.015420 5.737853 2.980924 3.927830 4.219885 4.942675 2.752732 5.041823 4.124083 5.214680 4.701928 4.568780 1.772079 0.000000 5.930700 9.190040 2.695604 2.954846 2.996799 3.104993 3.033496 3.294276 2.139973 2.736027 3.712970 4.740448 1.094962 2.168610 5.774593 5.359673 7.066312 6.725912 2.952235 7.455575 3.075022 3.056649 2.680114 3.789640 4.347141 4.505491 0.000000 6.807775 9.449748 3.365937 3.761024 4.654470 4.737318 4.739260 4.219039 2.125889 2.813677 5.087192 5.380611 1.096244 2.164907 6.446982 5.743013 7.593510 6.997068 4.654021 7.813834 4.755133 2.482912 2.562386 3.589129 5.663211 5.888616 1.762445 0.000000 8.140781 10.508569 3.950960 5.208985 4.680909 4.032282 4.529720 5.102580 3.491938 4.731164 5.435568 6.372383 2.172914 1.093787 7.638272 6.520080 8.796234 7.829709 4.933959 8.859919 3.917761 3.799256 4.785426 5.583074 5.650442 6.425547 2.503922 2.513781 0.000000 7.070226 9.065229 2.648658 4.424221 3.678166 2.999965 4.314526 3.886893 2.810588 4.213174 4.141288 5.030133 2.173822 1.092372 6.363119 5.058080 7.454415 6.359264 4.382095 7.432434 3.461870 3.153690 4.652671 4.985680 4.133975 5.209730 2.531987 3.077566 1.767359 0.000000 7.837438 9.359162 3.354164 5.011105 5.130844 4.679759 5.642889 4.717231 2.817455 4.274603 5.426287 5.663259 2.176729 1.095499 7.002384 5.494292 7.981839 6.677939 5.672889 7.821562 5.015147 2.625178 4.587934 4.848922 5.524388 6.460355 3.082634 2.514284 1.769397 1.771007 0.000000 4.914732 4.868767 2.307080 3.815513 4.660646 4.973172 6.600021 2.688492 3.212252 3.817319 3.635659 2.136053 4.482190 4.678214 3.367868 1.081599 3.857676 2.138819 5.749450 3.368845 6.133078 3.030439 4.890794 3.681577 3.366913 4.320855 4.963322 5.247804 5.753223 4.251187 4.615062 0.000000 2.785903 2.861686 5.838415 5.067836 6.628726 7.700327 8.532681 4.749636 6.495163 5.736319 5.259411 3.420199 7.881972 8.767783 2.153313 3.857683 1.081611 3.402879 7.233316 2.153897 8.715075 6.703858 6.525198 5.191152 5.436242 4.783315 7.894907 8.450732 9.751647 8.449751 8.995657 4.939281 0.000000 5.627988 2.879509 4.708656 5.669506 6.806671 7.243119 8.872872 4.687113 5.450440 5.691779 5.538286 3.420480 6.841819 7.075441 3.863650 2.153687 3.403538 1.082355 7.885450 2.154208 8.464603 5.076668 6.751764 5.158054 5.175080 5.885384 7.349020 7.482233 8.159864 6.674868 6.855997 2.471007 4.298846 0.000000 4.194263 8.977270 4.157417 2.850620 2.131619 3.236295 2.154697 3.416963 4.432172 3.948163 2.845197 4.672849 4.384874 5.380109 4.990557 5.900247 6.359900 7.104735 1.078128 7.280207 3.160494 5.514787 3.922103 4.827320 3.824743 2.735305 3.442523 4.973966 5.697059 5.211819 6.331016 6.065149 6.838812 8.036077 0.000000 7.626740 11.070144 4.888907 5.510923 3.136214 2.101135 2.155814 5.264099 5.304772 6.019706 4.479949 6.688903 4.397664 4.116226 7.651823 7.283444 8.943425 8.623730 3.144959 9.356685 1.079414 6.158843 6.130067 7.055264 4.631539 5.153995 3.655212 5.168383 3.834368 3.629231 5.147898 6.835273 9.726485 9.200043 4.174339 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5167476 0.1517739 0.1360494 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.96D-07 NBFU= 967 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= 1075 1075 1075 1075 1075 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94901495270 -1778.01294568594 -0.063930733239 -1778.01285509951 0.000090586433 -1778.01340583998 -0.000550740470 -1778.01344159813 -0.000035758153 -1778.01344579281 -0.000004194681 -1778.01344626358 -0.000000470765 -1778.01344629632 -0.000000032741 -1778.01344630155 -0.000000005232 -1778.01344630181 -0.000000000256 -1778.01344630192 -0.000000000111 -1778.01344630215 -0.000000000228 -1778.01344630 12 1.771907895602e+03 -8.213994044793e+03 2.649641817111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT33922.400S Sat Aug 28 07:24:14 2021 GINC-DEPAZ13 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RSCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0134463 RMSD=6.152e-09 Dipole=-0.0553625,-1.550474,-0.4871586 Quadrupole=2.8801641,-6.636406,3.7562419,12.4419914,4.506083,-1.0768089 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5367761395 -0.6040992969 2.4359832502 0 4.2186776207 -3.5025363117 -1.2223569274 0 -1.2694368785 0.3277559321 -1.0875613929 0 -1.1900377097 -0.143775354 1.1208210656 0 -0.9551106448 2.6497914395 0.5381851972 0 -1.4241519065 3.4611909369 -0.4476483974 0 -2.6152753654 3.7512539012 1.448381749 0 -0.40041012 0.2848735192 0.0297886302 0 -2.4810311801 -0.4208565211 -0.7931746857 0 -2.1632380355 -1.044999529 0.5691893999 0 0.1221860656 1.7061544244 0.3022391503 0 0.7750708732 -0.6746303922 -0.2384738025 0 -3.6819961329 0.5155006926 -0.7892648818 0 -3.8926843027 1.2249376099 -2.1263934682 0 1.6682798485 -1.1123495976 0.7488388696 0 0.9920715428 -1.1327522589 -1.5417091479 0 2.7211676812 -1.9771929299 0.4592285302 0 2.035151709 -1.9940804871 -1.8633630233 0 -1.6805675123 2.8349500416 1.6566669166 0 2.8890228015 -2.4086196628 -0.8500159681 0 -2.4146689061 4.1011749362 0.1468094638 0 -2.5912989923 -1.1864244337 -1.5664313819 0 -3.015176573 -1.0720413557 1.2472830227 0 -1.7344527512 -2.0477165655 0.4699610219 0 0.6819922852 2.0472706575 -0.5666038635 0 0.7803550441 1.7021078578 1.1687500287 0 -3.551057942 1.24687769 0.0150267101 0 -4.5646388998 -0.0844032476 -0.5386506774 0 -4.7593558603 1.8906927191 -2.0814326692 0 -3.0206473406 1.8268877751 -2.391882168 0 -4.0655357433 0.5028586993 -2.931900563 0 0.3185210229 -0.8032363473 -2.3211991928 0 3.392618662 -2.3042467781 1.2415786166 0 2.1760531693 -2.3334619809 -2.8814291306 0 -1.4937198621 2.2924713879 2.5694461343 0 -3.0070138159 4.8407954213 -0.3701266369