Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization imibenconazole_cis CONF30 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564772/Gau-28482.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564772/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF30 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7275 1.7339 1.7302 1.8187 1.7524 1.3349 1.4368 1.3369 1.2604 1.3863 1.3069 1.3087 1.3488 1.512 1.0908 1.0903 1.4999 1.0891 1.0922 1.3899 1.3912 1.3863 1.0822 1.3853 1.0834 1.3977 1.3947 1.384 1.0816 1.3861 1.0817 1.0788 1.3861 1.3824 1.0821 1.3836 1.0813 1.3864 1.0811 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.6323 120.8071 110.0538 129.1177 124.1269 102.4573 102.6823 111.8544 108.0748 109.3805 108.9628 110.5568 107.8969 113.4114 109.1388 103.5964 111.6507 111.3561 107.224 120.1271 113.9347 125.8894 120.4537 120.9424 118.6038 121.1512 119.8464 119.0001 121.0673 120.1153 118.8152 122.1075 119.849 117.7818 119.0493 120.1626 120.782 119.0946 120.21 120.6953 109.8563 123.0123 127.1309 119.7128 118.7375 121.5408 121.4738 118.7919 119.7341 119.5186 119.4518 121.0291 118.9995 120.131 120.8695 119.2497 119.93 120.8182 119.2416 119.8089 120.9481 114.9499 121.8204 123.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 61.9076 -63.2499 -177.2291 13.5133 -164.0952 178.6177 0.15 -67.7397 172.3141 55.0895 110.405 -9.5411 -126.7658 -0.1894 -179.9561 -178.4931 1.7402 -172.6456 4.6561 73.0846 -112.923 -0.0663 179.7985 0.1362 179.8907 -0.0425 -179.9051 -35.6722 146.8811 83.7521 -93.6946 -157.8304 24.7229 -121.3038 58.5488 2.4936 -177.6538 122.3142 -57.8333 179.6438 0.2007 -0.2121 -179.6553 -179.3686 0.0881 0.4867 179.9433 -0.3999 -179.5056 179.0479 -0.0578 -0.1423 179.8077 -179.6059 0.3441 -4.5665 174.3296 -178.6774 0.2187 -175.0806 4.7811 -0.8315 179.0302 -179.0027 0.7574 0.0973 179.8574 179.2696 -0.4907 -0.6802 179.5596 179.2215 -0.6855 0.315 -179.5921 0.8953 -179.6178 -178.9652 0.5218 -179.8247 -0.2594 0.0816 179.6469 179.2286 -0.3343 -0.2537 -179.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 685 A 660 A 1069 685 2754.9992491852 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.09D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.08D-07 NBFU= 658 Berny optimization. local minimum Step number 23 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00436 0.00661 0.00778 0.01398 0.01686 0.01890 0.02136 0.02180 0.02209 0.02221 0.02241 0.02253 0.02257 0.02264 0.02278 0.02282 0.02285 0.02287 0.02289 0.02293 0.02300 0.02354 0.02477 0.02633 0.02716 0.03154 0.03309 0.04116 0.05309 0.06016 0.06273 0.06736 0.07133 0.09482 0.10190 0.11796 0.14041 0.14416 0.15537 0.15957 0.15995 0.16001 0.16002 0.16007 0.16032 0.16035 0.16129 0.18649 0.22030 0.22213 0.22450 0.23049 0.23218 0.23401 0.23677 0.24357 0.24425 0.24690 0.24813 0.24963 0.25003 0.25075 0.25774 0.26652 0.27523 0.28171 0.29122 0.30769 0.32106 0.32209 0.32592 0.33197 0.34239 0.34629 0.34946 0.35020 0.35556 0.35706 0.35748 0.35803 0.35827 0.35859 0.35891 0.36085 0.36145 0.36453 0.40783 0.42898 0.43314 0.43585 0.44709 0.45636 0.47485 0.47652 0.47790 0.48157 0.48201 0.48381 0.48706 0.49272 0.50294 0.52131 0.53669 0.57396 0.61295 0.65063 0.80080 -8.49232425e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32795 3.34238 3.33397 3.49290 3.35482 2.56966 2.74285 2.54559 2.39779 2.64761 2.49533 2.50064 2.57473 2.88083 2.06293 2.06039 2.84528 2.05801 2.06491 2.63977 2.64377 2.63316 2.04666 2.62999 2.05018 2.65393 2.64951 2.62519 2.04626 2.63028 2.04628 2.03926 2.63034 2.62391 2.04775 2.62390 2.04426 2.63003 2.04568 2.03975 1.76821 2.11051 1.91477 2.25770 2.15490 1.79092 1.79823 1.97052 1.88074 1.89942 1.90182 1.91298 1.89691 1.99152 1.88457 1.79294 1.94975 1.94441 1.89202 2.10264 1.99736 2.18245 2.10205 2.10857 2.07256 2.11311 2.08922 2.08077 2.11270 2.09212 2.07833 2.13951 2.08586 2.05363 2.07328 2.10466 2.10512 2.07310 2.10629 2.10380 1.91984 2.14265 2.22070 2.09484 2.06315 2.12518 2.12105 2.06644 2.09568 2.08212 2.07953 2.12153 2.07037 2.09946 2.11335 2.07689 2.10076 2.10552 2.07701 2.08709 2.11907 2.00102 2.12751 2.15465 1.16337 -1.01549 -3.01268 0.19302 -2.90932 3.12262 0.00104 -1.20267 2.97944 0.92545 1.91456 -0.18652 -2.24051 -0.00180 3.13981 -3.12119 0.02042 -3.05814 0.03980 1.33020 -1.91196 0.00003 3.13809 0.00168 -3.13992 -0.00107 -3.13907 -0.69526 2.48765 1.39371 -1.70656 -2.81572 0.36719 -2.03038 1.10767 0.11339 -3.03175 2.23234 -0.91280 3.13473 0.00754 -0.00338 -3.13058 -3.12982 0.00325 0.00828 3.14136 -0.00778 -3.13229 3.11948 -0.00502 -0.00185 3.13889 -3.13499 0.00575 -0.08660 3.05088 -3.12939 0.00809 -3.06629 0.08156 -0.02036 3.12749 -3.12596 0.01453 -0.00146 3.13903 3.13070 -0.00979 -0.01004 3.13266 -3.14049 -0.00245 0.00515 -3.14000 0.01901 -3.12834 -3.12894 0.00690 3.13941 -0.00681 0.00140 3.13837 3.13192 -0.00503 -0.00390 -3.14085 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 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-0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00022 -0.00029 -0.00025 -0.00013 -0.00013 0.00003 -0.00001 -0.00012 -0.00018 -0.00014 -0.00007 -0.00013 -0.00009 -0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00008 -0.00006 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00004 0.00011 0.00012 0.00009 0.00011 -0.00004 -0.00005 -0.00005 -0.00006 0.00003 0.00003 0.00004 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00022 0.00015 0.00014 0.00007 -0.00011 -0.00008 -0.00004 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00011 -0.00012 -0.00005 -0.00005 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00000 0.00002 3.32796 3.34237 3.33396 3.49294 3.35479 2.56966 2.74286 2.54560 2.39780 2.64761 2.49534 2.50064 2.57474 2.88085 2.06294 2.06040 2.84527 2.05801 2.06491 2.63977 2.64378 2.63315 2.04666 2.63000 2.05018 2.65395 2.64951 2.62519 2.04626 2.63029 2.04628 2.03925 2.63034 2.62391 2.04775 2.62391 2.04426 2.63003 2.04568 2.03975 1.76827 2.11052 1.91477 2.25769 2.15485 1.79092 1.79823 1.97057 1.88075 1.89938 1.90184 1.91296 1.89689 1.99156 1.88460 1.79287 1.94976 1.94441 1.89199 2.10267 1.99739 2.18239 2.10206 2.10857 2.07255 2.11311 2.08923 2.08076 2.11271 2.09214 2.07831 2.13953 2.08585 2.05363 2.07329 2.10465 2.10512 2.07310 2.10628 2.10380 1.91984 2.14265 2.22070 2.09485 2.06315 2.12518 2.12105 2.06644 2.09568 2.08212 2.07955 2.12151 2.07038 2.09947 2.11333 2.07689 2.10076 2.10552 2.07701 2.08710 2.11906 2.00102 2.12751 2.15465 1.16315 -1.01579 -3.01293 0.19289 -2.90944 3.12265 0.00103 -1.20278 2.97926 0.92530 1.91449 -0.18665 -2.24061 -0.00180 3.13981 -3.12124 0.02038 -3.05805 0.03988 1.33014 -1.91194 0.00005 3.13808 0.00170 -3.13991 -0.00110 -3.13906 -0.69534 2.48758 1.39369 -1.70657 -2.81577 0.36716 -2.03035 1.10771 0.11350 -3.03163 2.23244 -0.91269 3.13470 0.00749 -0.00343 -3.13064 -3.12979 0.00328 0.00832 3.14140 -0.00777 -3.13226 3.11950 -0.00499 -0.00185 3.13888 -3.13499 0.00574 -0.08638 3.05102 -3.12924 0.00816 -3.06641 0.08147 -0.02040 3.12748 -3.12592 0.01457 -0.00144 3.13905 3.13067 -0.00983 -0.01006 3.13263 -3.14060 -0.00257 0.00510 -3.14005 0.01900 -3.12833 -3.12899 0.00687 3.13941 -0.00682 0.00141 3.13836 3.13195 -0.00498 -0.00390 -3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001499 0.000424 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.381886e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7611 1.7687 1.7643 1.8484 1.7753 1.3598 1.4515 1.3471 1.2689 1.4011 1.3205 1.3233 1.3625 1.5245 1.0917 1.0903 1.5057 1.0891 1.0927 1.3969 1.399 1.3934 1.083 1.3917 1.0849 1.4044 1.4021 1.3892 1.0828 1.3919 1.0828 1.0791 1.3919 1.3885 1.0836 1.3885 1.0818 1.3918 1.0825 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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.311 120.9236 109.708 129.3564 123.4668 102.6122 103.0311 112.9025 107.7582 108.8285 108.9663 109.6058 108.6849 114.1057 107.978 102.728 111.7122 111.4065 108.4045 120.4725 114.4401 125.045 120.4386 120.812 118.749 121.0722 119.7034 119.2193 121.0489 119.8699 119.0794 122.5847 119.5111 117.6643 118.7901 120.5883 120.6143 118.78 120.6814 120.5387 109.9985 122.7649 127.2366 120.0255 118.2101 121.764 121.527 118.3984 120.0736 119.297 119.1486 121.5544 118.6234 120.2904 121.0859 118.997 120.3648 120.6373 119.0041 119.5817 121.4137 114.65 121.8973 123.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 66.6563 -58.1836 -172.614 11.0593 -166.6916 178.9129 0.0596 -68.9078 170.7093 53.0241 109.6961 -10.6869 -128.3721 -0.103 179.8976 -178.8308 1.1698 -175.2185 2.2803 76.215 -109.5471 0.0017 179.7992 0.0963 -179.9043 -0.0614 -179.8552 -39.8357 142.5321 79.8537 -97.7785 -161.3291 21.0387 -116.3321 63.4646 6.4967 -173.7066 127.9039 -52.2994 179.6069 0.4319 -0.1939 -179.369 -179.3257 0.1864 0.4744 179.9866 -0.4459 -179.4668 178.7331 -0.2879 -0.106 179.8451 -179.6219 0.3292 -4.962 174.8023 -179.3006 0.4637 -175.6856 4.673 -1.1665 179.1921 -179.1042 0.8327 -0.0834 179.8534 179.3761 -0.5608 -0.575 179.4881 -179.9368 -0.1406 0.2948 -179.909 1.0894 -179.2404 -179.2751 0.3951 179.8749 -0.3899 0.0804 179.8156 179.4456 -0.2881 -0.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0506483961 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503275 0.000000 5.365280 8.304717 0.000000 4.440488 6.927713 8.436485 0.000000 4.795534 8.607581 7.959175 2.911887 0.000000 3.010326 6.235346 5.900673 2.622370 3.586373 0.000000 5.814192 9.610380 8.319518 3.387453 1.334861 4.014628 0.000000 6.743756 10.248511 10.032822 4.171313 2.165306 5.620785 2.239269 0.000000 3.428165 7.439455 6.715303 2.739939 1.436754 2.471690 2.410516 3.567302 0.000000 4.635814 6.010911 8.533598 1.818710 4.643355 2.827704 5.036890 5.978757 4.141775 0.000000 3.260906 6.681480 6.747507 1.752432 2.442928 1.260389 3.043814 4.413257 1.512041 2.748604 0.000000 3.811317 4.511158 8.082566 2.779384 5.292688 3.003756 5.952881 6.809240 4.475803 1.499861 3.181957 0.000000 3.706714 3.984719 7.304980 3.855617 6.104291 3.087262 6.708908 7.844698 5.069533 2.508861 3.749377 1.389853 0.000000 3.833163 3.985142 8.724122 3.280539 5.554632 3.931276 6.432054 6.873469 4.802829 2.516130 3.821442 1.391229 2.391367 0.000000 2.707623 6.337594 4.518261 3.946804 4.225905 1.386265 4.661170 6.378194 2.927126 4.140491 2.338975 4.030431 3.740532 4.858157 0.000000 3.638550 2.699341 7.223349 4.995059 7.014455 4.049124 7.763416 8.796921 5.857719 3.790463 4.731070 2.418023 1.386277 2.773248 4.362984 0.000000 3.762606 2.700206 8.662498 4.559076 6.533018 4.725562 7.519250 7.931416 5.621490 3.794027 4.784554 2.417401 2.771737 1.385334 5.355245 2.411289 0.000000 5.489573 9.049512 9.071674 3.474957 1.336902 4.710746 2.189300 1.308699 2.505054 5.275076 3.484747 5.886439 6.874635 5.873294 5.411463 7.719360 6.830502 0.000000 1.727471 5.623632 3.977914 4.705768 4.802694 2.436184 5.507901 6.941665 3.376118 4.884776 3.133029 4.377864 3.989474 4.891504 1.397702 4.177974 5.048050 5.819734 0.000000 3.988589 7.432411 3.983327 4.914129 4.958896 2.406591 5.069208 7.053882 3.847796 5.056799 3.362394 5.133724 4.689230 6.115954 1.394741 5.342439 6.635755 6.248824 2.390849 0.000000 3.652680 1.733902 7.931498 5.266890 7.188736 4.759446 8.110414 8.819742 6.088170 4.277150 5.160608 2.777335 2.387527 2.389107 5.122768 1.383967 1.386098 7.683557 4.703290 6.278438 0.000000 2.684789 6.169481 2.691924 6.072853 5.891158 3.703060 6.527692 8.017000 4.503425 6.214499 4.448182 5.646429 5.065125 6.137849 2.429380 5.026550 6.109435 6.914125 1.386139 2.773398 5.567087 0.000000 4.495903 7.869876 2.701884 6.231729 6.009812 3.679219 6.148150 8.104420 4.860301 6.350123 4.607328 6.255507 5.639930 7.159106 2.422721 6.040975 7.485844 7.271599 2.768624 1.382376 6.962159 2.410199 0.000000 3.970095 7.292671 1.730165 6.712532 6.408820 4.171146 6.794418 8.533429 5.124881 6.833306 5.035761 6.460503 5.787912 7.156355 2.788113 5.891654 7.246258 7.558849 2.386456 2.388673 6.640619 1.383571 1.386350 0.000000 6.838298 10.497340 9.559435 4.058567 2.059741 5.203555 1.306918 1.348764 3.440179 5.791793 4.128243 6.783349 7.692965 7.115953 5.929031 8.757668 8.247126 2.075309 6.710755 6.376061 8.990449 7.745321 7.443899 8.060774 0.000000 2.911821 6.907865 6.835259 3.148564 2.055882 3.005103 3.285147 3.881632 1.090821 4.455780 2.132626 4.489209 5.116833 4.515474 3.337199 5.694812 5.151065 2.624338 3.349936 4.451794 5.693935 4.449488 5.326375 5.315683 4.101113 0.000000 3.563469 7.866974 5.894422 3.664224 2.071856 2.669774 2.680284 4.154181 1.090274 4.900970 2.152367 5.181584 5.541070 5.624690 2.625579 6.263686 6.333200 3.223508 3.063763 3.271172 6.613139 3.951569 4.104474 4.385268 3.826432 1.763389 0.000000 5.002566 6.489316 8.217155 2.406799 4.971930 2.689015 5.138360 6.414643 4.433201 1.089107 2.945408 2.154319 2.613175 3.422137 3.925699 3.997796 4.571136 5.794915 4.883892 4.579513 4.784581 6.126317 5.883821 6.538966 6.001937 4.938033 5.009094 0.000000 5.595914 6.498363 9.622589 2.331196 5.236639 3.895296 5.562185 6.239721 4.962446 1.092179 3.674253 2.153026 3.247093 2.827280 5.226255 4.444155 4.144681 5.679318 5.960821 6.107730 4.789967 7.296260 7.416273 7.924141 6.123499 5.247414 5.803592 1.755976 0.000000 4.204217 4.831563 6.992431 4.095309 6.271162 2.947528 6.686071 8.076197 5.248753 2.711857 3.844373 2.144714 1.082154 3.375950 3.517621 2.132467 3.853826 7.189708 4.033398 4.181898 3.364662 5.014919 5.139842 5.488132 7.742861 5.494237 5.582205 2.357250 3.493535 0.000000 4.406730 4.830779 9.469173 3.077433 5.285173 4.397132 6.186664 6.303007 4.785653 2.728460 3.975814 2.149847 3.378683 1.083418 5.442636 3.856590 2.130673 5.378048 5.536377 6.718209 3.366275 6.834229 7.827914 7.866213 6.689408 4.458851 5.736222 3.784311 2.767796 4.279498 0.000000 4.098586 2.851342 6.849272 5.882907 7.774602 4.568623 8.468387 9.655116 6.541595 4.652545 5.433728 3.395521 2.144398 3.854843 4.621121 1.081616 3.393345 8.571196 4.363253 5.400823 2.148819 4.952240 5.900142 5.688333 9.535696 6.421043 6.802694 4.667383 5.337606 2.454409 4.938189 0.000000 4.300730 2.850416 9.364535 5.219583 6.995974 5.611545 8.073597 8.220581 6.169404 4.659233 5.522416 3.395761 3.853408 2.144097 6.211383 3.392481 1.081674 7.110838 5.778748 7.537148 2.149883 6.787104 8.347068 8.007060 8.694792 5.552563 6.923982 5.526155 4.890283 4.935498 2.451844 4.288964 0.000000 5.233610 8.596446 9.240457 3.779825 2.126628 5.031732 3.214801 2.140294 2.839058 5.474231 3.825295 5.852757 6.876013 5.593895 5.689580 7.568768 6.411356 1.078772 5.863548 6.686635 7.346006 6.949869 7.652849 7.760932 3.134351 2.517816 3.627006 6.144600 5.859408 7.340101 5.033444 8.457276 6.545438 0.000000 4.844223 8.123504 4.838345 4.832574 4.989584 2.619746 4.833083 6.955829 4.110398 4.959882 3.490345 5.319845 4.963776 6.434773 2.137763 5.820952 7.123203 6.316645 3.371197 1.082096 6.839229 3.855426 2.136755 3.370514 6.115036 4.904322 3.608322 4.315598 5.932893 4.310057 6.974483 5.918486 8.068051 6.897555 0.000000 2.819728 5.950879 2.843654 6.779443 6.544103 4.575777 7.306920 8.609009 5.155883 6.913365 5.218694 6.173663 5.582154 6.468929 3.405540 5.296739 6.226559 7.442714 2.143696 3.854684 5.636140 1.081322 3.392888 2.149130 8.468703 4.894158 4.660029 6.933953 7.969831 5.676075 7.168688 5.174867 6.777183 7.339431 4.936676 0.000000 5.577028 8.827913 2.858295 7.032508 6.733172 4.542516 6.695097 8.753187 5.703472 7.131167 5.459638 7.144479 6.491541 8.126740 3.397721 6.933016 8.491397 8.025951 3.849751 2.138040 7.931277 3.391952 1.081142 2.150952 7.972765 6.261672 4.888967 6.551505 8.166520 5.873940 8.794791 6.716968 9.379685 8.493224 2.458513 4.289876 0.000000 7.837361 11.467000 10.253357 4.839698 3.100141 5.989457 2.087811 2.139637 4.425372 6.478218 4.997534 7.592866 8.488449 8.005159 6.713138 9.619556 9.188587 3.116094 7.595593 7.003609 9.920409 8.593044 8.059217 8.788989 1.078898 5.152754 4.710179 6.584466 6.727997 8.453274 7.568898 10.377455 9.663946 4.146611 6.608703 9.365047 8.477978 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1675594 0.1409014 0.0881401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931001 0.000000 5.422138 9.054645 0.000000 4.572560 7.006829 8.520736 0.000000 4.918422 8.909380 7.886481 3.009185 0.000000 3.061780 6.464100 5.958555 2.654497 3.607252 0.000000 5.918298 9.913127 8.135204 3.558748 1.359803 4.040806 0.000000 6.933590 10.594222 9.934432 4.308039 2.187445 5.669147 2.258487 0.000000 3.507579 7.718459 6.716514 2.777622 1.451456 2.481021 2.446289 3.604861 0.000000 4.823026 6.057714 8.688966 1.848363 4.757192 2.885477 5.186933 6.136620 4.215681 0.000000 3.349821 6.888091 6.796411 1.775296 2.480513 1.268853 3.111377 4.476578 1.524472 2.802733 0.000000 4.097330 4.552164 8.395246 2.820766 5.477921 3.142009 6.157676 7.033186 4.629690 1.505656 3.305722 0.000000 3.845052 4.024595 7.579113 3.861388 6.200739 3.149518 6.824380 7.988669 5.132138 2.519808 3.792312 1.396906 0.000000 4.322556 4.023543 9.205402 3.367871 5.879177 4.160697 6.759962 7.232501 5.100120 2.526304 4.050641 1.399024 2.405941 0.000000 2.747526 6.723589 4.560767 3.990656 4.199516 1.401056 4.597758 6.371326 2.918328 4.228643 2.352366 4.235271 3.880211 5.184848 0.000000 3.841315 2.731825 7.653277 5.015848 7.160837 4.160744 7.921320 8.988409 5.975767 3.807347 4.818236 2.429433 1.393409 2.789163 4.585377 0.000000 4.318055 2.732016 9.275549 4.639900 6.876881 4.972985 7.860902 8.312903 5.942911 3.810287 5.021508 2.429539 2.788919 1.391731 5.736642 2.427123 0.000000 5.676885 9.385795 9.044417 3.559188 1.347070 4.751156 2.213390 1.323280 2.530037 5.400646 3.528006 6.089601 6.996277 6.223595 5.421192 7.893824 7.206740 0.000000 1.761078 6.122817 4.014550 4.786549 4.819804 2.460615 5.479113 6.993228 3.397185 5.020495 3.175975 4.641225 4.160287 5.321046 1.404399 4.453006 5.557074 5.890685 0.000000 4.034465 7.865164 4.021745 4.931512 4.861363 2.421569 4.899519 6.944523 3.810742 5.117426 3.356398 5.322964 4.852574 6.415007 1.402062 5.604501 7.008420 6.180097 2.401362 0.000000 4.068013 1.768714 8.527237 5.312728 7.441288 4.951063 8.366317 9.112485 6.318765 4.289116 5.328712 2.783508 2.394977 2.395729 5.455020 1.389189 1.391886 7.966182 5.143217 6.631887 0.000000 2.712248 6.798811 2.723263 6.152436 5.873241 3.733442 6.439197 8.019719 4.511790 6.358008 4.487971 5.931294 5.276886 6.599060 2.442924 5.372254 6.681529 6.953508 1.391918 2.788726 6.091722 0.000000 4.541801 8.420606 2.733843 6.260928 5.895439 3.702447 5.936066 7.964238 4.822544 6.433795 4.610938 6.483883 5.846280 7.516897 2.435098 6.372657 7.941763 7.190565 2.780929 1.388515 7.406398 2.424743 0.000000 4.003296 7.927932 1.764263 6.763535 6.326411 4.194705 6.619335 8.442781 5.101286 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3.411054 2.156317 3.871976 4.787469 1.082834 3.407274 8.695785 4.548168 5.639338 2.152785 5.224771 6.213128 6.013703 9.670934 6.507568 6.833804 4.695732 5.392902 2.473158 4.956850 0.000000 4.933855 2.869661 10.065742 5.323047 7.414746 5.890469 8.483255 8.685302 6.560614 4.680892 5.800906 3.412177 3.871751 2.155789 6.636992 3.406337 1.082844 7.573724 6.352212 7.953334 2.154430 7.440151 8.859511 8.617193 9.134059 6.005120 7.309691 5.546234 4.877256 4.954709 2.471619 4.298843 0.000000 5.458054 8.947820 9.298109 3.807165 2.133667 5.075052 3.239746 2.154938 2.859673 5.575006 3.853775 6.043464 6.992527 5.943840 5.732708 7.745378 6.799730 1.079127 5.982686 6.665479 7.637830 7.055454 7.637062 7.797192 3.161526 2.539850 3.657367 6.177731 5.952949 7.351267 5.473271 8.585228 7.033042 0.000000 4.887839 8.482992 4.880731 4.815072 4.858985 2.622593 4.629812 6.795748 4.054733 4.974276 3.460038 5.453882 5.094155 6.654010 2.141302 6.038176 7.409224 6.200076 3.380699 1.083622 7.120025 3.872291 2.147133 3.381757 5.913691 4.906333 3.541669 4.272477 5.907879 4.339467 7.182940 6.132906 8.387603 6.821421 0.000000 2.838078 6.651822 2.869520 6.873534 6.549361 4.607759 7.240864 8.645674 5.176795 7.076006 5.267598 6.476914 5.799041 6.970023 3.419728 5.655115 6.855900 7.514972 2.150956 3.870482 6.208183 1.081775 3.407604 2.156220 8.434946 5.011257 4.582431 6.998362 8.153355 5.696927 7.696747 5.446166 7.508683 7.485413 4.954021 0.000000 5.624290 9.387136 2.878214 7.052062 6.589236 4.569149 6.437657 8.558848 5.656430 7.203957 5.458643 7.363612 6.704489 8.466297 3.414077 7.273553 8.933285 7.905421 3.863452 2.149298 8.373389 3.404805 1.082525 2.155080 7.707163 6.297611 4.801715 6.553374 8.208659 5.956160 9.124423 7.055710 9.876133 8.441977 2.478763 4.301984 0.000000 7.975069 11.789896 10.008987 5.044761 3.133523 6.033845 2.101187 2.154722 4.472178 6.664891 5.080909 7.823290 8.636864 8.349212 6.656822 9.804751 9.545911 3.143896 7.576544 6.815456 10.195882 8.495952 7.805122 8.580256 1.079389 5.194272 4.735355 6.695129 6.905100 8.504193 7.982575 10.515034 10.090976 4.174570 6.378393 9.293373 8.152417 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1542545 0.1374605 0.0827382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 667 667 667 667 667 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2681.1226580769 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470280807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.8672466142 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498739789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2386203185 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481352706 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.9004683021 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484429613 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.9071103524 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482626848 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.2274706423 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480698287 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.9435531260 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481810997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.9537133668 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482144326 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.5549599666 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481850005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.2909039535 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481585264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2696.9700453292 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482033488 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2697.7151076542 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482511152 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.4770836508 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482998807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.7582142525 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483852725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.3786705669 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482960148 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.4581305907 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482991443 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.1720389439 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482700532 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.4032953656 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482907329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.3992382198 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482906565 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2604554928 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482836561 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2765564462 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482838294 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2075331091 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482810832 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.16D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19840407543 -2653.39906094270 -0.200656867267 -2653.72900736493 -0.329946422229 -2653.77593550566 -0.046928140736 -2653.80240472268 -0.026469217012 -2653.80300590373 -0.000601181050 -2653.80311962821 -0.000113724479 -2653.80312838273 -0.000008754522 -2653.80312902979 -0.000000647067 -2653.80312923193 -0.000000202140 -2653.80312923933 -0.000000007391 -2653.80312924120 -0.000000001876 -2653.80312924132 -0.000000000119 -2653.80312924158 -0.000000000255 -2653.80312924134 0.000000000234 -2653.80312924132 0.000000000027 -2653.80312924 16 2.647029840951e+03 -1.177134578820e+04 3.715572358882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.47860226e-02 -1.63979703e-01 3.93094230e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009740217 -0.001116771 0.012009678 0.007361695 0.012057497 0.005283021 -0.006318989 0.013898648 -0.001199872 0.000672197 -0.011853125 0.003261425 0.004490123 0.009624835 0.005165599 0.003540303 0.001019284 -0.008164401 -0.008214793 0.002196832 -0.016446249 -0.002413423 -0.013061075 0.008240137 -0.000288150 0.008632842 0.002309165 0.004415937 -0.001355265 -0.005935911 -0.002625052 -0.001867687 0.003061542 0.000902523 -0.001659479 -0.001776042 -0.001322259 0.000518439 -0.004701231 0.000614406 -0.003671906 0.003125296 -0.002047774 0.000652147 -0.000940614 0.000018945 0.003540879 -0.003881077 0.002079567 -0.001214332 0.004620924 0.008093245 0.005954494 0.012533185 -0.004176486 0.002693599 -0.004300215 -0.001689715 -0.002038361 -0.004327885 -0.003673125 -0.005809152 -0.002467581 0.001099324 0.003880597 0.003241431 -0.003128627 -0.000554543 -0.004142361 0.003185779 -0.006990318 0.000925757 -0.009646311 -0.014325168 -0.005198775 0.000547068 0.000027911 0.000675302 -0.000182488 0.000159751 -0.001269392 -0.000896510 0.000768865 -0.000105128 0.000527334 -0.000945309 0.000922057 -0.000838356 -0.000149981 -0.000684626 -0.000227464 -0.000969378 0.000351272 0.000292568 0.001197464 -0.000094594 0.000621015 0.000513848 0.000928698 0.000490904 0.000591445 -0.000154377 0.000097875 -0.001265499 -0.000393239 0.000115800 0.000457125 0.000465558 -0.000884094 0.000861509 -0.000605572 -0.000333211 -0.000400661 -0.000330907 0.016446249 0.004927148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80803708954 -2653.80804044652 -0.000003356978 -2653.80804046408 -0.000000017566 -2653.80804047629 -0.000000012206 -2653.80804047751 -0.000000001221 -2653.80804047779 -0.000000000278 -2653.80804047784 -0.000000000049 -2653.80804047801 -0.000000000174 -2653.80804047778 0.000000000236 -2653.80804048 9 2.646227782638e+03 -1.165709447440e+04 3.658907259948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT244612.900S Thu Jul 22 21:38:49 2021 -6.22874093e-02 -2.20567119e-01 4.33742316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8080405 4.665E-9 3.606E-6 -4.0447281,-10.173188,14.2179161,-12.6829068,2.1776033,5.2102642 C01 [X(C17H13Cl3N4S1)] 0.2037357 -0.2649624 -0.3590942 0.000005225 0.000005126 -0.000001815 -0.000001254 -0.000004754 -0.000003327 0.000003882 -0.000000340 0.000002252 -0.000004175 0.000003534 0.000002017 -0.000008836 0.000005706 -0.000004913 -0.000007255 0.000004711 -0.000007946 -0.000004353 0.000008335 -0.000001897 -0.000005555 -0.000001339 0.000005938 0.000003254 0.000000832 -0.000000277 0.000001689 0.000005423 -0.000001213 0.000006175 -0.000010335 0.000004071 -0.000004558 -0.000000826 -0.000007111 0.000000275 0.000001088 0.000000708 0.000001006 -0.000003742 0.000000975 0.000002979 -0.000003601 -0.000001906 -0.000001582 -0.000005750 -0.000002398 -0.000000848 -0.000004447 -0.000002452 0.000005395 -0.000001609 0.000007177 0.000000290 0.000005059 0.000009590 0.000003266 0.000000641 0.000001836 0.000005164 0.000004815 0.000001761 0.000002782 -0.000005151 -0.000000256 0.000001875 -0.000000185 0.000002371 -0.000003231 0.000007195 -0.000000437 0.000000417 -0.000006535 -0.000001853 -0.000000332 0.000000873 0.000002371 -0.000000733 -0.000000326 -0.000001113 0.000000552 -0.000002644 -0.000002458 -0.000003163 -0.000003197 0.000001543 0.000001868 -0.000000212 -0.000001872 0.000001027 -0.000000769 -0.000001068 -0.000000522 -0.000001519 -0.000001725 0.000001876 -0.000002830 -0.000000880 -0.000000483 0.000000881 -0.000000075 -0.000000588 0.000001089 0.000000894 0.000000337 0.000000737 0.000001355 0.000000149 0.000001631 0.000000840 -0.000002019 0.000002434 0.000001293 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization imibenconazole_cis CONF30 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF30/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7611 1.7687 1.7643 1.8484 1.7753 1.3598 1.4515 1.3471 1.2689 1.4011 1.3205 1.3233 1.3625 1.5245 1.0917 1.0903 1.5057 1.0891 1.0927 1.3969 1.399 1.3934 1.083 1.3917 1.0849 1.4044 1.4021 1.3892 1.0828 1.3919 1.0828 1.0791 1.3919 1.3885 1.0836 1.3885 1.0818 1.3918 1.0825 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.311 120.9236 109.708 129.3564 123.4668 102.6122 103.0311 112.9025 107.7582 108.8285 108.9663 109.6058 108.6849 114.1057 107.978 102.728 111.7122 111.4065 108.4045 120.4725 114.4401 125.045 120.4386 120.812 118.749 121.0722 119.7034 119.2193 121.0489 119.8699 119.0794 122.5847 119.5111 117.6643 118.7901 120.5883 120.6143 118.78 120.6814 120.5387 109.9985 122.7649 127.2366 120.0255 118.2101 121.764 121.527 118.3984 120.0736 119.297 119.1486 121.5544 118.6234 120.2904 121.0859 118.997 120.3648 120.6373 119.0041 119.5817 121.4137 114.65 121.8973 123.4523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 66.6563 -58.1836 -172.614 11.0593 -166.6916 178.9129 0.0596 -68.9078 170.7093 53.0241 109.6961 -10.6869 -128.3721 -0.103 179.8976 -178.8308 1.1698 -175.2185 2.2803 76.215 -109.5471 0.0017 179.7992 0.0963 -179.9043 -0.0614 -179.8552 -39.8357 142.5321 79.8537 -97.7785 -161.3291 21.0387 -116.3321 63.4646 6.4967 -173.7066 127.9039 -52.2994 179.6069 0.4319 -0.1939 -179.369 -179.3257 0.1864 0.4744 179.9866 -0.4459 -179.4668 178.7331 -0.2879 -0.106 179.8451 -179.6219 0.3292 -4.962 174.8023 -179.3006 0.4637 -175.6856 4.673 -1.1665 179.1921 -179.1042 0.8327 -0.0834 179.8534 179.3761 -0.5608 -0.575 179.4881 -179.9368 -0.1406 0.2948 -179.909 1.0894 -179.2404 -179.2751 0.3951 179.8749 -0.3899 0.0804 179.8156 179.4456 -0.2881 -0.2237 -179.9573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00216 0.00287 0.00405 0.00526 0.00860 0.00961 0.01460 0.01678 0.01713 0.01719 0.01738 0.01808 0.02035 0.02156 0.02199 0.02327 0.02400 0.02447 0.02530 0.02561 0.02705 0.02828 0.02844 0.02862 0.02910 0.03075 0.03203 0.03681 0.04860 0.05026 0.05354 0.05797 0.06438 0.06781 0.07293 0.08974 0.09167 0.10845 0.11187 0.11191 0.11455 0.11573 0.11668 0.11822 0.12143 0.12380 0.12541 0.13171 0.14634 0.15141 0.15344 0.15553 0.16350 0.16896 0.17142 0.18018 0.18365 0.19094 0.19286 0.19342 0.19493 0.20428 0.20708 0.21692 0.22679 0.23222 0.23479 0.24875 0.25015 0.25257 0.25401 0.29038 0.29462 0.30591 0.31654 0.33308 0.33573 0.33677 0.34066 0.34550 0.34847 0.35502 0.35784 0.35914 0.36013 0.36112 0.36184 0.36345 0.36923 0.37131 0.37198 0.37940 0.40207 0.41027 0.41866 0.41990 0.44285 0.44666 0.45547 0.46261 0.46290 0.46567 0.47840 0.49817 0.50492 0.50759 0.55429 0.73077 Angle between quadratic step and forces= 71.54 degrees. 1 2 0.00152203 0.00000070 0.00000035 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32795 3.34238 3.33397 3.49290 3.35482 2.56966 2.74285 2.54559 2.39779 2.64761 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2.39780 2.64759 2.49535 2.50065 2.57473 2.88085 2.06293 2.06039 2.84527 2.05801 2.06492 2.63977 2.64377 2.63314 2.04666 2.63000 2.05018 2.65396 2.64950 2.62519 2.04626 2.63028 2.04628 2.03925 2.63033 2.62392 2.04775 2.62391 2.04426 2.63003 2.04568 2.03975 1.76827 2.11052 1.91477 2.25768 2.15485 1.79092 1.79823 1.97053 1.88074 1.89938 1.90187 1.91295 1.89691 1.99156 1.88464 1.79282 1.94974 1.94445 1.89199 2.10265 1.99738 2.18241 2.10203 2.10860 2.07255 2.11312 2.08922 2.08075 2.11270 2.09215 2.07831 2.13948 2.08589 2.05363 2.07329 2.10464 2.10512 2.07311 2.10628 2.10379 1.91983 2.14265 2.22070 2.09487 2.06314 2.12516 2.12105 2.06644 2.09567 2.08212 2.07956 2.12151 2.07039 2.09945 2.11333 2.07689 2.10076 2.10552 2.07701 2.08711 2.11905 2.00102 2.12751 2.15465 1.16243 -1.01651 -3.01363 0.19307 -2.90918 3.12253 0.00104 -1.20271 2.97933 0.92535 1.91440 -0.18674 -2.24072 -0.00182 3.13982 -3.12111 0.02053 -3.05767 0.04018 1.32998 -1.91214 0.00005 3.13806 0.00172 -3.13992 -0.00111 -3.13906 -0.69555 2.48746 1.39347 -1.70671 -2.81595 0.36706 -2.03055 1.10741 0.11334 -3.03189 2.23227 -0.91295 3.13456 0.00738 -0.00348 -3.13065 -3.12963 0.00339 0.00839 3.14141 -0.00780 -3.13224 3.11944 -0.00500 -0.00187 3.13884 -3.13495 0.00576 -0.08639 3.05102 -3.12921 0.00819 -3.06639 0.08149 -0.02042 3.12746 -3.12580 0.01465 -0.00136 3.13909 3.13057 -0.00988 -0.01014 3.13260 -3.14062 -0.00258 0.00509 -3.14006 0.01900 -3.12833 -3.12899 0.00687 3.13940 -0.00683 0.00140 3.13835 3.13196 -0.00497 -0.00388 -3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006147 0.001522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022836e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2075331091 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482810832 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.931001 0.000000 5.422138 9.054645 0.000000 4.572560 7.006829 8.520736 0.000000 4.918422 8.909380 7.886481 3.009185 0.000000 3.061780 6.464100 5.958555 2.654497 3.607252 0.000000 5.918298 9.913127 8.135204 3.558748 1.359803 4.040806 0.000000 6.933590 10.594222 9.934432 4.308039 2.187445 5.669147 2.258487 0.000000 3.507579 7.718459 6.716514 2.777622 1.451456 2.481021 2.446289 3.604861 0.000000 4.823026 6.057714 8.688966 1.848363 4.757192 2.885477 5.186933 6.136620 4.215681 0.000000 3.349821 6.888091 6.796411 1.775296 2.480513 1.268853 3.111377 4.476578 1.524472 2.802733 0.000000 4.097330 4.552164 8.395246 2.820766 5.477921 3.142009 6.157676 7.033186 4.629690 1.505656 3.305722 0.000000 3.845052 4.024595 7.579113 3.861388 6.200739 3.149518 6.824380 7.988669 5.132138 2.519808 3.792312 1.396906 0.000000 4.322556 4.023543 9.205402 3.367871 5.879177 4.160697 6.759962 7.232501 5.100120 2.526304 4.050641 1.399024 2.405941 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4.951063 8.366317 9.112485 6.318765 4.289116 5.328712 2.783508 2.394977 2.395729 5.455020 1.389189 1.391886 7.966182 5.143217 6.631887 0.000000 2.712248 6.798811 2.723263 6.152436 5.873241 3.733442 6.439197 8.019719 4.511790 6.358008 4.487971 5.931294 5.276886 6.599060 2.442924 5.372254 6.681529 6.953508 1.391918 2.788726 6.091722 0.000000 4.541801 8.420606 2.733843 6.260928 5.895439 3.702447 5.936066 7.964238 4.822544 6.433795 4.610938 6.483883 5.846280 7.516897 2.435098 6.372657 7.941763 7.190565 2.780929 1.388515 7.406398 2.424743 0.000000 4.003296 7.927932 1.764263 6.763535 6.326411 4.194705 6.619335 8.442781 5.101286 6.948246 5.052755 6.725268 6.010041 7.578834 2.796507 6.255262 7.782715 7.522877 2.391047 2.395522 7.154203 1.388509 1.391751 0.000000 6.988015 10.826855 9.378519 4.242383 2.092092 5.247884 1.320473 1.362487 3.485778 5.964708 4.205870 7.010262 7.835465 7.466441 5.888940 8.942037 8.613227 2.102499 6.714426 6.218550 9.271032 7.684190 7.237729 7.899629 0.000000 3.053224 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1542545 0.1374605 0.0827382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.16D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80804047798 -2653.80804047776 0.000000000222 -2653.80804048 2 2.646227783036e+03 -1.165709447638e+04 3.658907261532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11710 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.82D+02 7.00D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 5.81D+01 1.06D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.27D-01 5.32D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.47D-03 3.91D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.05D-05 2.89D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.26D-08 1.43D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.27D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.86D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.567 -31.948 454.138 54.781 21.064 321.617 417.272 -40.748 512.034 70.642 34.259 395.488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122254.400S Thu Jul 22 23:46:16 2021 -6.22875002e-02 -2.20567054e-01 4.33742480e-01 3.80567229e+02 -3.19475891e+01 4.54138279e+02 5.47813558e+01 2.10639113e+01 3.21616501e+02 -9.0570 -6.2690 -0.0009 -0.0008 0.0008 6.1512 7.4471 22.8650 25.5946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6004 22.7551 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-0.000002831 -0.000000879 -0.000000483 0.000000880 -0.000000074 -0.000000588 0.000001090 0.000000894 0.000000337 0.000000739 0.000001356 0.000000149 0.000001631 0.000000840 -0.000002019 0.000002432 0.000001293 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2075331091 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482810832 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.931001 0.000000 5.422138 9.054645 0.000000 4.572560 7.006829 8.520736 0.000000 4.918422 8.909380 7.886481 3.009185 0.000000 3.061780 6.464100 5.958555 2.654497 3.607252 0.000000 5.918298 9.913127 8.135204 3.558748 1.359803 4.040806 0.000000 6.933590 10.594222 9.934432 4.308039 2.187445 5.669147 2.258487 0.000000 3.507579 7.718459 6.716514 2.777622 1.451456 2.481021 2.446289 3.604861 0.000000 4.823026 6.057714 8.688966 1.848363 4.757192 2.885477 5.186933 6.136620 4.215681 0.000000 3.349821 6.888091 6.796411 1.775296 2.480513 1.268853 3.111377 4.476578 1.524472 2.802733 0.000000 4.097330 4.552164 8.395246 2.820766 5.477921 3.142009 6.157676 7.033186 4.629690 1.505656 3.305722 0.000000 3.845052 4.024595 7.579113 3.861388 6.200739 3.149518 6.824380 7.988669 5.132138 2.519808 3.792312 1.396906 0.000000 4.322556 4.023543 9.205402 3.367871 5.879177 4.160697 6.759962 7.232501 5.100120 2.526304 4.050641 1.399024 2.405941 0.000000 2.747526 6.723589 4.560767 3.990656 4.199516 1.401056 4.597758 6.371326 2.918328 4.228643 2.352366 4.235271 3.880211 5.184848 0.000000 3.841315 2.731825 7.653277 5.015848 7.160837 4.160744 7.921320 8.988409 5.975767 3.807347 4.818236 2.429433 1.393409 2.789163 4.585377 0.000000 4.318055 2.732016 9.275549 4.639900 6.876881 4.972985 7.860902 8.312903 5.942911 3.810287 5.021508 2.429539 2.788919 1.391731 5.736642 2.427123 0.000000 5.676885 9.385795 9.044417 3.559188 1.347070 4.751156 2.213390 1.323280 2.530037 5.400646 3.528006 6.089601 6.996277 6.223595 5.421192 7.893824 7.206740 0.000000 1.761078 6.122817 4.014550 4.786549 4.819804 2.460615 5.479113 6.993228 3.397185 5.020495 3.175975 4.641225 4.160287 5.321046 1.404399 4.453006 5.557074 5.890685 0.000000 4.034465 7.865164 4.021745 4.931512 4.861363 2.421569 4.899519 6.944523 3.810742 5.117426 3.356398 5.322964 4.852574 6.415007 1.402062 5.604501 7.008420 6.180097 2.401362 0.000000 4.068013 1.768714 8.527237 5.312728 7.441288 4.951063 8.366317 9.112485 6.318765 4.289116 5.328712 2.783508 2.394977 2.395729 5.455020 1.389189 1.391886 7.966182 5.143217 6.631887 0.000000 2.712248 6.798811 2.723263 6.152436 5.873241 3.733442 6.439197 8.019719 4.511790 6.358008 4.487971 5.931294 5.276886 6.599060 2.442924 5.372254 6.681529 6.953508 1.391918 2.788726 6.091722 0.000000 4.541801 8.420606 2.733843 6.260928 5.895439 3.702447 5.936066 7.964238 4.822544 6.433795 4.610938 6.483883 5.846280 7.516897 2.435098 6.372657 7.941763 7.190565 2.780929 1.388515 7.406398 2.424743 0.000000 4.003296 7.927932 1.764263 6.763535 6.326411 4.194705 6.619335 8.442781 5.101286 6.948246 5.052755 6.725268 6.010041 7.578834 2.796507 6.255262 7.782715 7.522877 2.391047 2.395522 7.154203 1.388509 1.391751 0.000000 6.988015 10.826855 9.378519 4.242383 2.092092 5.247884 1.320473 1.362487 3.485778 5.964708 4.205870 7.010262 7.835465 7.466441 5.888940 8.942037 8.613227 2.102499 6.714426 6.218550 9.271032 7.684190 7.237729 7.899629 0.000000 3.053224 7.230419 6.935157 3.149920 2.065182 3.039122 3.316867 3.915462 1.091656 4.530127 2.144177 4.657310 5.197290 4.847048 3.391582 5.838771 5.520960 2.645755 3.452289 4.485768 5.964301 4.550788 5.374128 5.386429 4.142430 0.000000 3.543678 8.139019 5.820929 3.701647 2.077738 2.645969 2.690402 4.183151 1.090314 4.953801 2.151339 5.310740 5.572830 5.901232 2.554051 6.355438 6.642577 3.247620 2.991683 3.191868 6.829928 3.867349 4.012348 4.285472 3.852516 1.772884 0.000000 5.098737 6.538240 8.282543 2.417662 5.008382 2.678856 5.207570 6.495488 4.436559 1.089051 2.935417 2.160151 2.626298 3.431571 3.934854 4.017144 4.587798 5.845763 4.927705 4.568410 4.798396 6.176286 5.889938 6.566338 6.095225 4.948471 4.989254 0.000000 5.817117 6.544940 9.774252 2.345299 5.335758 3.941213 5.695132 6.389569 5.023544 1.092704 3.713093 2.159158 3.288510 2.802450 5.303813 4.483807 4.137053 5.794960 6.105121 6.142583 4.802658 7.448496 7.477865 8.032990 6.284274 5.315106 5.844710 1.769594 0.000000 4.167393 4.873488 7.094563 4.065634 6.255611 2.882534 6.692422 8.117725 5.192160 2.719950 3.783816 2.150269 1.083044 3.389796 3.496883 2.141948 3.871886 7.204639 4.014108 4.209094 3.375015 5.036307 5.198448 5.537370 7.782158 5.455229 5.483122 2.371672 3.552235 0.000000 4.940525 4.872396 9.957519 3.195764 5.684284 4.642921 6.582941 6.744223 5.145368 2.733384 4.242892 2.155491 3.392327 1.084910 5.779565 3.874049 2.140475 5.813739 5.986197 7.014507 3.377023 7.312900 8.182002 8.294497 7.113604 4.856895 6.074515 3.786658 2.708734 4.291177 0.000000 4.168083 2.871785 7.248746 5.891886 7.869116 4.636036 8.575239 9.798228 6.605264 4.675150 5.480298 3.411054 2.156317 3.871976 4.787469 1.082834 3.407274 8.695785 4.548168 5.639338 2.152785 5.224771 6.213128 6.013703 9.670934 6.507568 6.833804 4.695732 5.392902 2.473158 4.956850 0.000000 4.933855 2.869661 10.065742 5.323047 7.414746 5.890469 8.483255 8.685302 6.560614 4.680892 5.800906 3.412177 3.871751 2.155789 6.636992 3.406337 1.082844 7.573724 6.352212 7.953334 2.154430 7.440151 8.859511 8.617193 9.134059 6.005120 7.309691 5.546234 4.877256 4.954709 2.471619 4.298843 0.000000 5.458054 8.947820 9.298109 3.807165 2.133667 5.075052 3.239746 2.154938 2.859673 5.575006 3.853775 6.043464 6.992527 5.943840 5.732708 7.745378 6.799730 1.079127 5.982686 6.665479 7.637830 7.055454 7.637062 7.797192 3.161526 2.539850 3.657367 6.177731 5.952949 7.351267 5.473271 8.585228 7.033042 0.000000 4.887839 8.482992 4.880731 4.815072 4.858985 2.622593 4.629812 6.795748 4.054733 4.974276 3.460038 5.453882 5.094155 6.654010 2.141302 6.038176 7.409224 6.200076 3.380699 1.083622 7.120025 3.872291 2.147133 3.381757 5.913691 4.906333 3.541669 4.272477 5.907879 4.339467 7.182940 6.132906 8.387603 6.821421 0.000000 2.838078 6.651822 2.869520 6.873534 6.549361 4.607759 7.240864 8.645674 5.176795 7.076006 5.267598 6.476914 5.799041 6.970023 3.419728 5.655115 6.855900 7.514972 2.150956 3.870482 6.208183 1.081775 3.407604 2.156220 8.434946 5.011257 4.582431 6.998362 8.153355 5.696927 7.696747 5.446166 7.508683 7.485413 4.954021 0.000000 5.624290 9.387136 2.878214 7.052062 6.589236 4.569149 6.437657 8.558848 5.656430 7.203957 5.458643 7.363612 6.704489 8.466297 3.414077 7.273553 8.933285 7.905421 3.863452 2.149298 8.373389 3.404805 1.082525 2.155080 7.707163 6.297611 4.801715 6.553374 8.208659 5.956160 9.124423 7.055710 9.876133 8.441977 2.478763 4.301984 0.000000 7.975069 11.789896 10.008987 5.044761 3.133523 6.033845 2.101187 2.154722 4.472178 6.664891 5.080909 7.823290 8.636864 8.349212 6.656822 9.804751 9.545911 3.143896 7.576544 6.815456 10.195882 8.495952 7.805122 8.580256 1.079389 5.194272 4.735355 6.695129 6.905100 8.504193 7.982575 10.515034 10.090976 4.174570 6.378393 9.293373 8.152417 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1542545 0.1374605 0.0827382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.16D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80804047770 -2653.80804048 1 2.646227782805e+03 -1.165709447665e+04 3.658907262030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1107.500S Thu Jul 22 23:47:29 2021 GINC-CIBELES2-325 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080405 RMSD=2.643e-09 Dipole=0.2037358,-0.2649622,-0.3590945 Quadrupole=-4.0447276,-10.1731897,14.2179173,-12.6829069,2.1776036,5.2102659 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2187859595 1.514229544 1.1888837016 0 5.0870395839 2.2354156184 0.8810380051 0 -3.3165132853 4.6352852351 -1.4869811311 0 0.3973195349 -2.8919433692 -0.0202764596 0 -2.3246115442 -2.6951115223 1.2476128297 0 -0.4419472378 -0.5579716879 -0.9660895876 0 -3.1219887446 -3.2936413297 0.3229414579 0 -2.9072442459 -4.599062855 2.1533843681 0 -1.7198576544 -1.4018586283 0.9859009115 0 1.7680652532 -2.4030477683 -1.1597870747 0 -0.6453860614 -1.4570267156 -0.0941370979 0 2.6057647335 -1.2570302134 -0.6578879686 0 2.641389758 -0.0475742894 -1.3559516429 0 3.3584313206 -1.3793966126 0.5150520311 0 -1.1622062003 0.6425334023 -1.0206194202 0 3.405639374 1.0242351655 -0.8990754884 0 4.1235058251 -0.3186858655 0.9909394213 0 -2.2083891236 -3.4892590372 2.3294718381 0 -0.9278203063 1.7061145459 -0.133942303 0 -2.07366533 0.8542852589 -2.0647365715 0 4.1313082059 0.8756210031 0.2761541309 0 -1.5777355815 2.9295440992 -0.2690897516 0 -2.7438782458 2.0616591813 -2.2097771409 0 -2.4845461985 3.0897979831 -1.3083065436 0 -3.4447129398 -4.430090064 0.9128411277 0 -1.2699575763 -1.0502689699 1.9163237416 0 -2.5011588612 -0.7016056789 0.6892558673 0 1.3338197838 -2.1878313049 -2.1350537827 0 2.3548442466 -3.3214698832 -1.2384841529 0 2.056622319 0.0675420672 -2.2602638026 0 3.3439166673 -2.3105073588 1.0716957841 0 3.4207827165 1.9611278949 -1.441784567 0 4.7018831446 -0.4191254622 1.9008525673 0 -1.6195257152 -3.2183709528 3.1922438102 0 -2.2534856459 0.0460139232 -2.7637342132 0 -1.3780048616 3.7332946784 0.4268480418 0 -3.4529289076 2.2005480672 -3.015889738 0 -4.0872186149 -5.1564077487 0.438784485 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.2075331091 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482810832 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.931001 0.000000 5.422138 9.054645 0.000000 4.572560 7.006829 8.520736 0.000000 4.918422 8.909380 7.886481 3.009185 0.000000 3.061780 6.464100 5.958555 2.654497 3.607252 0.000000 5.918298 9.913127 8.135204 3.558748 1.359803 4.040806 0.000000 6.933590 10.594222 9.934432 4.308039 2.187445 5.669147 2.258487 0.000000 3.507579 7.718459 6.716514 2.777622 1.451456 2.481021 2.446289 3.604861 0.000000 4.823026 6.057714 8.688966 1.848363 4.757192 2.885477 5.186933 6.136620 4.215681 0.000000 3.349821 6.888091 6.796411 1.775296 2.480513 1.268853 3.111377 4.476578 1.524472 2.802733 0.000000 4.097330 4.552164 8.395246 2.820766 5.477921 3.142009 6.157676 7.033186 4.629690 1.505656 3.305722 0.000000 3.845052 4.024595 7.579113 3.861388 6.200739 3.149518 6.824380 7.988669 5.132138 2.519808 3.792312 1.396906 0.000000 4.322556 4.023543 9.205402 3.367871 5.879177 4.160697 6.759962 7.232501 5.100120 2.526304 4.050641 1.399024 2.405941 0.000000 2.747526 6.723589 4.560767 3.990656 4.199516 1.401056 4.597758 6.371326 2.918328 4.228643 2.352366 4.235271 3.880211 5.184848 0.000000 3.841315 2.731825 7.653277 5.015848 7.160837 4.160744 7.921320 8.988409 5.975767 3.807347 4.818236 2.429433 1.393409 2.789163 4.585377 0.000000 4.318055 2.732016 9.275549 4.639900 6.876881 4.972985 7.860902 8.312903 5.942911 3.810287 5.021508 2.429539 2.788919 1.391731 5.736642 2.427123 0.000000 5.676885 9.385795 9.044417 3.559188 1.347070 4.751156 2.213390 1.323280 2.530037 5.400646 3.528006 6.089601 6.996277 6.223595 5.421192 7.893824 7.206740 0.000000 1.761078 6.122817 4.014550 4.786549 4.819804 2.460615 5.479113 6.993228 3.397185 5.020495 3.175975 4.641225 4.160287 5.321046 1.404399 4.453006 5.557074 5.890685 0.000000 4.034465 7.865164 4.021745 4.931512 4.861363 2.421569 4.899519 6.944523 3.810742 5.117426 3.356398 5.322964 4.852574 6.415007 1.402062 5.604501 7.008420 6.180097 2.401362 0.000000 4.068013 1.768714 8.527237 5.312728 7.441288 4.951063 8.366317 9.112485 6.318765 4.289116 5.328712 2.783508 2.394977 2.395729 5.455020 1.389189 1.391886 7.966182 5.143217 6.631887 0.000000 2.712248 6.798811 2.723263 6.152436 5.873241 3.733442 6.439197 8.019719 4.511790 6.358008 4.487971 5.931294 5.276886 6.599060 2.442924 5.372254 6.681529 6.953508 1.391918 2.788726 6.091722 0.000000 4.541801 8.420606 2.733843 6.260928 5.895439 3.702447 5.936066 7.964238 4.822544 6.433795 4.610938 6.483883 5.846280 7.516897 2.435098 6.372657 7.941763 7.190565 2.780929 1.388515 7.406398 2.424743 0.000000 4.003296 7.927932 1.764263 6.763535 6.326411 4.194705 6.619335 8.442781 5.101286 6.948246 5.052755 6.725268 6.010041 7.578834 2.796507 6.255262 7.782715 7.522877 2.391047 2.395522 7.154203 1.388509 1.391751 0.000000 6.988015 10.826855 9.378519 4.242383 2.092092 5.247884 1.320473 1.362487 3.485778 5.964708 4.205870 7.010262 7.835465 7.466441 5.888940 8.942037 8.613227 2.102499 6.714426 6.218550 9.271032 7.684190 7.237729 7.899629 0.000000 3.053224 7.230419 6.935157 3.149920 2.065182 3.039122 3.316867 3.915462 1.091656 4.530127 2.144177 4.657310 5.197290 4.847048 3.391582 5.838771 5.520960 2.645755 3.452289 4.485768 5.964301 4.550788 5.374128 5.386429 4.142430 0.000000 3.543678 8.139019 5.820929 3.701647 2.077738 2.645969 2.690402 4.183151 1.090314 4.953801 2.151339 5.310740 5.572830 5.901232 2.554051 6.355438 6.642577 3.247620 2.991683 3.191868 6.829928 3.867349 4.012348 4.285472 3.852516 1.772884 0.000000 5.098737 6.538240 8.282543 2.417662 5.008382 2.678856 5.207570 6.495488 4.436559 1.089051 2.935417 2.160151 2.626298 3.431571 3.934854 4.017144 4.587798 5.845763 4.927705 4.568410 4.798396 6.176286 5.889938 6.566338 6.095225 4.948471 4.989254 0.000000 5.817117 6.544940 9.774252 2.345299 5.335758 3.941213 5.695132 6.389569 5.023544 1.092704 3.713093 2.159158 3.288510 2.802450 5.303813 4.483807 4.137053 5.794960 6.105121 6.142583 4.802658 7.448496 7.477865 8.032990 6.284274 5.315106 5.844710 1.769594 0.000000 4.167393 4.873488 7.094563 4.065634 6.255611 2.882534 6.692422 8.117725 5.192160 2.719950 3.783816 2.150269 1.083044 3.389796 3.496883 2.141948 3.871886 7.204639 4.014108 4.209094 3.375015 5.036307 5.198448 5.537370 7.782158 5.455229 5.483122 2.371672 3.552235 0.000000 4.940525 4.872396 9.957519 3.195764 5.684284 4.642921 6.582941 6.744223 5.145368 2.733384 4.242892 2.155491 3.392327 1.084910 5.779565 3.874049 2.140475 5.813739 5.986197 7.014507 3.377023 7.312900 8.182002 8.294497 7.113604 4.856895 6.074515 3.786658 2.708734 4.291177 0.000000 4.168083 2.871785 7.248746 5.891886 7.869116 4.636036 8.575239 9.798228 6.605264 4.675150 5.480298 3.411054 2.156317 3.871976 4.787469 1.082834 3.407274 8.695785 4.548168 5.639338 2.152785 5.224771 6.213128 6.013703 9.670934 6.507568 6.833804 4.695732 5.392902 2.473158 4.956850 0.000000 4.933855 2.869661 10.065742 5.323047 7.414746 5.890469 8.483255 8.685302 6.560614 4.680892 5.800906 3.412177 3.871751 2.155789 6.636992 3.406337 1.082844 7.573724 6.352212 7.953334 2.154430 7.440151 8.859511 8.617193 9.134059 6.005120 7.309691 5.546234 4.877256 4.954709 2.471619 4.298843 0.000000 5.458054 8.947820 9.298109 3.807165 2.133667 5.075052 3.239746 2.154938 2.859673 5.575006 3.853775 6.043464 6.992527 5.943840 5.732708 7.745378 6.799730 1.079127 5.982686 6.665479 7.637830 7.055454 7.637062 7.797192 3.161526 2.539850 3.657367 6.177731 5.952949 7.351267 5.473271 8.585228 7.033042 0.000000 4.887839 8.482992 4.880731 4.815072 4.858985 2.622593 4.629812 6.795748 4.054733 4.974276 3.460038 5.453882 5.094155 6.654010 2.141302 6.038176 7.409224 6.200076 3.380699 1.083622 7.120025 3.872291 2.147133 3.381757 5.913691 4.906333 3.541669 4.272477 5.907879 4.339467 7.182940 6.132906 8.387603 6.821421 0.000000 2.838078 6.651822 2.869520 6.873534 6.549361 4.607759 7.240864 8.645674 5.176795 7.076006 5.267598 6.476914 5.799041 6.970023 3.419728 5.655115 6.855900 7.514972 2.150956 3.870482 6.208183 1.081775 3.407604 2.156220 8.434946 5.011257 4.582431 6.998362 8.153355 5.696927 7.696747 5.446166 7.508683 7.485413 4.954021 0.000000 5.624290 9.387136 2.878214 7.052062 6.589236 4.569149 6.437657 8.558848 5.656430 7.203957 5.458643 7.363612 6.704489 8.466297 3.414077 7.273553 8.933285 7.905421 3.863452 2.149298 8.373389 3.404805 1.082525 2.155080 7.707163 6.297611 4.801715 6.553374 8.208659 5.956160 9.124423 7.055710 9.876133 8.441977 2.478763 4.301984 0.000000 7.975069 11.789896 10.008987 5.044761 3.133523 6.033845 2.101187 2.154722 4.472178 6.664891 5.080909 7.823290 8.636864 8.349212 6.656822 9.804751 9.545911 3.143896 7.576544 6.815456 10.195882 8.495952 7.805122 8.580256 1.079389 5.194272 4.735355 6.695129 6.905100 8.504193 7.982575 10.515034 10.090976 4.174570 6.378393 9.293373 8.152417 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1542545 0.1374605 0.0827382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.20D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 7.16D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 661 661 661 661 661 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80804047769 -2653.80804048 1 2.646227782805e+03 -1.165709447665e+04 3.658907262030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1468 298.99 0.0965 0.000 105 106 0.67233 -2653.65564960 2 Singlet-A 4.6304 267.76 0.0299 0.000 102 106 -0.16852 105 107 0.62339 3 Singlet-A 4.7670 260.09 0.1376 0.000 104 106 0.66021 105 108 0.15752 4 Singlet-A 4.7911 258.78 0.0156 0.000 103 108 0.12413 104 106 -0.14246 104 109 -0.11293 105 108 0.65052 5 Singlet-A 5.0140 247.28 0.1517 0.000 103 106 0.49405 103 108 -0.10623 104 106 -0.12821 104 109 0.18497 105 108 0.10747 105 109 0.25056 105 110 -0.22323 105 111 0.11814 6 Singlet-A 5.0688 244.60 0.0276 0.000 101 108 -0.23312 101 109 0.11403 102 108 0.15901 104 108 0.42131 104 109 0.31589 104 110 0.20419 105 109 -0.15506 7 Singlet-A 5.0916 243.51 0.0129 0.000 103 106 -0.19089 104 108 0.20860 105 107 -0.10596 105 109 0.59544 105 110 0.14026 105 112 -0.12406 8 Singlet-A 5.1700 239.81 0.0325 0.000 103 106 0.30701 103 107 0.11882 103 108 0.24977 104 107 0.47391 104 108 0.23747 105 108 -0.11226 9 Singlet-A 5.1885 238.96 0.0003 0.000 105 112 0.65490 10 Singlet-A 5.2091 238.01 0.0746 0.000 102 106 -0.10059 103 106 0.10732 103 108 -0.24914 104 107 0.12266 104 108 -0.19475 104 109 0.12465 105 110 0.55158 PT52715.100S Fri Jul 23 00:42:32 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8080405 RMSD=5.377e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2187859595 1.514229544 1.1888837016 0 5.0870395839 2.2354156184 0.8810380051 0 -3.3165132853 4.6352852351 -1.4869811311 0 0.3973195349 -2.8919433692 -0.0202764596 0 -2.3246115442 -2.6951115223 1.2476128297 0 -0.4419472378 -0.5579716879 -0.9660895876 0 -3.1219887446 -3.2936413297 0.3229414579 0 -2.9072442459 -4.599062855 2.1533843681 0 -1.7198576544 -1.4018586283 0.9859009115 0 1.7680652532 -2.4030477683 -1.1597870747 0 -0.6453860614 -1.4570267156 -0.0941370979 0 2.6057647335 -1.2570302134 -0.6578879686 0 2.641389758 -0.0475742894 -1.3559516429 0 3.3584313206 -1.3793966126 0.5150520311 0 -1.1622062003 0.6425334023 -1.0206194202 0 3.405639374 1.0242351655 -0.8990754884 0 4.1235058251 -0.3186858655 0.9909394213 0 -2.2083891236 -3.4892590372 2.3294718381 0 -0.9278203063 1.7061145459 -0.133942303 0 -2.07366533 0.8542852589 -2.0647365715 0 4.1313082059 0.8756210031 0.2761541309 0 -1.5777355815 2.9295440992 -0.2690897516 0 -2.7438782458 2.0616591813 -2.2097771409 0 -2.4845461985 3.0897979831 -1.3083065436 0 -3.4447129398 -4.430090064 0.9128411277 0 -1.2699575763 -1.0502689699 1.9163237416 0 -2.5011588612 -0.7016056789 0.6892558673 0 1.3338197838 -2.1878313049 -2.1350537827 0 2.3548442466 -3.3214698832 -1.2384841529 0 2.056622319 0.0675420672 -2.2602638026 0 3.3439166673 -2.3105073588 1.0716957841 0 3.4207827165 1.9611278949 -1.441784567 0 4.7018831446 -0.4191254622 1.9008525673 0 -1.6195257152 -3.2183709528 3.1922438102 0 -2.2534856459 0.0460139232 -2.7637342132 0 -1.3780048616 3.7332946784 0.4268480418 0 -3.4529289076 2.2005480672 -3.015889738 0 -4.0872186149 -5.1564077487 0.438784485 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF30 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2698.2075331091 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0482810832 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.931001 0.000000 5.422138 9.054645 0.000000 4.572560 7.006829 8.520736 0.000000 4.918422 8.909380 7.886481 3.009185 0.000000 3.061780 6.464100 5.958555 2.654497 3.607252 0.000000 5.918298 9.913127 8.135204 3.558748 1.359803 4.040806 0.000000 6.933590 10.594222 9.934432 4.308039 2.187445 5.669147 2.258487 0.000000 3.507579 7.718459 6.716514 2.777622 1.451456 2.481021 2.446289 3.604861 0.000000 4.823026 6.057714 8.688966 1.848363 4.757192 2.885477 5.186933 6.136620 4.215681 0.000000 3.349821 6.888091 6.796411 1.775296 2.480513 1.268853 3.111377 4.476578 1.524472 2.802733 0.000000 4.097330 4.552164 8.395246 2.820766 5.477921 3.142009 6.157676 7.033186 4.629690 1.505656 3.305722 0.000000 3.845052 4.024595 7.579113 3.861388 6.200739 3.149518 6.824380 7.988669 5.132138 2.519808 3.792312 1.396906 0.000000 4.322556 4.023543 9.205402 3.367871 5.879177 4.160697 6.759962 7.232501 5.100120 2.526304 4.050641 1.399024 2.405941 0.000000 2.747526 6.723589 4.560767 3.990656 4.199516 1.401056 4.597758 6.371326 2.918328 4.228643 2.352366 4.235271 3.880211 5.184848 0.000000 3.841315 2.731825 7.653277 5.015848 7.160837 4.160744 7.921320 8.988409 5.975767 3.807347 4.818236 2.429433 1.393409 2.789163 4.585377 0.000000 4.318055 2.732016 9.275549 4.639900 6.876881 4.972985 7.860902 8.312903 5.942911 3.810287 5.021508 2.429539 2.788919 1.391731 5.736642 2.427123 0.000000 5.676885 9.385795 9.044417 3.559188 1.347070 4.751156 2.213390 1.323280 2.530037 5.400646 3.528006 6.089601 6.996277 6.223595 5.421192 7.893824 7.206740 0.000000 1.761078 6.122817 4.014550 4.786549 4.819804 2.460615 5.479113 6.993228 3.397185 5.020495 3.175975 4.641225 4.160287 5.321046 1.404399 4.453006 5.557074 5.890685 0.000000 4.034465 7.865164 4.021745 4.931512 4.861363 2.421569 4.899519 6.944523 3.810742 5.117426 3.356398 5.322964 4.852574 6.415007 1.402062 5.604501 7.008420 6.180097 2.401362 0.000000 4.068013 1.768714 8.527237 5.312728 7.441288 4.951063 8.366317 9.112485 6.318765 4.289116 5.328712 2.783508 2.394977 2.395729 5.455020 1.389189 1.391886 7.966182 5.143217 6.631887 0.000000 2.712248 6.798811 2.723263 6.152436 5.873241 3.733442 6.439197 8.019719 4.511790 6.358008 4.487971 5.931294 5.276886 6.599060 2.442924 5.372254 6.681529 6.953508 1.391918 2.788726 6.091722 0.000000 4.541801 8.420606 2.733843 6.260928 5.895439 3.702447 5.936066 7.964238 4.822544 6.433795 4.610938 6.483883 5.846280 7.516897 2.435098 6.372657 7.941763 7.190565 2.780929 1.388515 7.406398 2.424743 0.000000 4.003296 7.927932 1.764263 6.763535 6.326411 4.194705 6.619335 8.442781 5.101286 6.948246 5.052755 6.725268 6.010041 7.578834 2.796507 6.255262 7.782715 7.522877 2.391047 2.395522 7.154203 1.388509 1.391751 0.000000 6.988015 10.826855 9.378519 4.242383 2.092092 5.247884 1.320473 1.362487 3.485778 5.964708 4.205870 7.010262 7.835465 7.466441 5.888940 8.942037 8.613227 2.102499 6.714426 6.218550 9.271032 7.684190 7.237729 7.899629 0.000000 3.053224 7.230419 6.935157 3.149920 2.065182 3.039122 3.316867 3.915462 1.091656 4.530127 2.144177 4.657310 5.197290 4.847048 3.391582 5.838771 5.520960 2.645755 3.452289 4.485768 5.964301 4.550788 5.374128 5.386429 4.142430 0.000000 3.543678 8.139019 5.820929 3.701647 2.077738 2.645969 2.690402 4.183151 1.090314 4.953801 2.151339 5.310740 5.572830 5.901232 2.554051 6.355438 6.642577 3.247620 2.991683 3.191868 6.829928 3.867349 4.012348 4.285472 3.852516 1.772884 0.000000 5.098737 6.538240 8.282543 2.417662 5.008382 2.678856 5.207570 6.495488 4.436559 1.089051 2.935417 2.160151 2.626298 3.431571 3.934854 4.017144 4.587798 5.845763 4.927705 4.568410 4.798396 6.176286 5.889938 6.566338 6.095225 4.948471 4.989254 0.000000 5.817117 6.544940 9.774252 2.345299 5.335758 3.941213 5.695132 6.389569 5.023544 1.092704 3.713093 2.159158 3.288510 2.802450 5.303813 4.483807 4.137053 5.794960 6.105121 6.142583 4.802658 7.448496 7.477865 8.032990 6.284274 5.315106 5.844710 1.769594 0.000000 4.167393 4.873488 7.094563 4.065634 6.255611 2.882534 6.692422 8.117725 5.192160 2.719950 3.783816 2.150269 1.083044 3.389796 3.496883 2.141948 3.871886 7.204639 4.014108 4.209094 3.375015 5.036307 5.198448 5.537370 7.782158 5.455229 5.483122 2.371672 3.552235 0.000000 4.940525 4.872396 9.957519 3.195764 5.684284 4.642921 6.582941 6.744223 5.145368 2.733384 4.242892 2.155491 3.392327 1.084910 5.779565 3.874049 2.140475 5.813739 5.986197 7.014507 3.377023 7.312900 8.182002 8.294497 7.113604 4.856895 6.074515 3.786658 2.708734 4.291177 0.000000 4.168083 2.871785 7.248746 5.891886 7.869116 4.636036 8.575239 9.798228 6.605264 4.675150 5.480298 3.411054 2.156317 3.871976 4.787469 1.082834 3.407274 8.695785 4.548168 5.639338 2.152785 5.224771 6.213128 6.013703 9.670934 6.507568 6.833804 4.695732 5.392902 2.473158 4.956850 0.000000 4.933855 2.869661 10.065742 5.323047 7.414746 5.890469 8.483255 8.685302 6.560614 4.680892 5.800906 3.412177 3.871751 2.155789 6.636992 3.406337 1.082844 7.573724 6.352212 7.953334 2.154430 7.440151 8.859511 8.617193 9.134059 6.005120 7.309691 5.546234 4.877256 4.954709 2.471619 4.298843 0.000000 5.458054 8.947820 9.298109 3.807165 2.133667 5.075052 3.239746 2.154938 2.859673 5.575006 3.853775 6.043464 6.992527 5.943840 5.732708 7.745378 6.799730 1.079127 5.982686 6.665479 7.637830 7.055454 7.637062 7.797192 3.161526 2.539850 3.657367 6.177731 5.952949 7.351267 5.473271 8.585228 7.033042 0.000000 4.887839 8.482992 4.880731 4.815072 4.858985 2.622593 4.629812 6.795748 4.054733 4.974276 3.460038 5.453882 5.094155 6.654010 2.141302 6.038176 7.409224 6.200076 3.380699 1.083622 7.120025 3.872291 2.147133 3.381757 5.913691 4.906333 3.541669 4.272477 5.907879 4.339467 7.182940 6.132906 8.387603 6.821421 0.000000 2.838078 6.651822 2.869520 6.873534 6.549361 4.607759 7.240864 8.645674 5.176795 7.076006 5.267598 6.476914 5.799041 6.970023 3.419728 5.655115 6.855900 7.514972 2.150956 3.870482 6.208183 1.081775 3.407604 2.156220 8.434946 5.011257 4.582431 6.998362 8.153355 5.696927 7.696747 5.446166 7.508683 7.485413 4.954021 0.000000 5.624290 9.387136 2.878214 7.052062 6.589236 4.569149 6.437657 8.558848 5.656430 7.203957 5.458643 7.363612 6.704489 8.466297 3.414077 7.273553 8.933285 7.905421 3.863452 2.149298 8.373389 3.404805 1.082525 2.155080 7.707163 6.297611 4.801715 6.553374 8.208659 5.956160 9.124423 7.055710 9.876133 8.441977 2.478763 4.301984 0.000000 7.975069 11.789896 10.008987 5.044761 3.133523 6.033845 2.101187 2.154722 4.472178 6.664891 5.080909 7.823290 8.636864 8.349212 6.656822 9.804751 9.545911 3.143896 7.576544 6.815456 10.195882 8.495952 7.805122 8.580256 1.079389 5.194272 4.735355 6.695129 6.905100 8.504193 7.982575 10.515034 10.090976 4.174570 6.378393 9.293373 8.152417 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1542545 0.1374605 0.0827382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.47D-07 NBFU= 1120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1229 1229 1229 1229 1229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81194336942 -2653.89052195373 -0.078578584305 -2653.89035383558 0.000168118145 -2653.89108164661 -0.000727811031 -2653.89114303267 -0.000061386056 -2653.89114842792 -0.000005395246 -2653.89114980588 -0.000001377963 -2653.89114984767 -0.000000041792 -2653.89114986171 -0.000000014036 -2653.89114986196 -0.000000000256 -2653.89114986159 0.000000000369 -2653.89114986206 -0.000000000470 -2653.89114986261 -0.000000000541 -2653.89114986 13 2.645852919677e+03 -1.165728559586e+04 3.659390134985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51757.800S Fri Jul 23 01:36:46 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF30 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8911499 RMSD=3.189e-09 Dipole=0.2258819,-0.3264669,-0.362425 Quadrupole=-3.9910185,-10.0553648,14.0463833,-12.3867939,1.8899943,5.1254483 PG=C01 [X(C17H13Cl3N4S1)] 0 0.2187859595 1.514229544 1.1888837016 0 5.0870395839 2.2354156184 0.8810380051 0 -3.3165132853 4.6352852351 -1.4869811311 0 0.3973195349 -2.8919433692 -0.0202764596 0 -2.3246115442 -2.6951115223 1.2476128297 0 -0.4419472378 -0.5579716879 -0.9660895876 0 -3.1219887446 -3.2936413297 0.3229414579 0 -2.9072442459 -4.599062855 2.1533843681 0 -1.7198576544 -1.4018586283 0.9859009115 0 1.7680652532 -2.4030477683 -1.1597870747 0 -0.6453860614 -1.4570267156 -0.0941370979 0 2.6057647335 -1.2570302134 -0.6578879686 0 2.641389758 -0.0475742894 -1.3559516429 0 3.3584313206 -1.3793966126 0.5150520311 0 -1.1622062003 0.6425334023 -1.0206194202 0 3.405639374 1.0242351655 -0.8990754884 0 4.1235058251 -0.3186858655 0.9909394213 0 -2.2083891236 -3.4892590372 2.3294718381 0 -0.9278203063 1.7061145459 -0.133942303 0 -2.07366533 0.8542852589 -2.0647365715 0 4.1313082059 0.8756210031 0.2761541309 0 -1.5777355815 2.9295440992 -0.2690897516 0 -2.7438782458 2.0616591813 -2.2097771409 0 -2.4845461985 3.0897979831 -1.3083065436 0 -3.4447129398 -4.430090064 0.9128411277 0 -1.2699575763 -1.0502689699 1.9163237416 0 -2.5011588612 -0.7016056789 0.6892558673 0 1.3338197838 -2.1878313049 -2.1350537827 0 2.3548442466 -3.3214698832 -1.2384841529 0 2.056622319 0.0675420672 -2.2602638026 0 3.3439166673 -2.3105073588 1.0716957841 0 3.4207827165 1.9611278949 -1.441784567 0 4.7018831446 -0.4191254622 1.9008525673 0 -1.6195257152 -3.2183709528 3.1922438102 0 -2.2534856459 0.0460139232 -2.7637342132 0 -1.3780048616 3.7332946784 0.4268480418 0 -3.4529289076 2.2005480672 -3.015889738 0 -4.0872186149 -5.1564077487 0.438784485