Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF10 octanol EM64L-G16RevC.01 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556857/Gau-97115.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556857/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF10/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7296 1.7281 1.3997 1.4305 1.3882 1.4144 1.3347 1.438 1.3357 1.3076 1.3095 1.3477 1.5313 1.5326 1.5344 1.5158 1.0946 1.0971 1.0893 1.0889 1.0904 1.3929 1.3936 1.5194 1.0947 1.0938 1.0905 1.0908 1.0918 1.3894 1.3823 1.0811 1.3813 1.0811 1.3839 1.0808 1.0785 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.4305 105.9319 121.6963 109.8274 128.4429 102.612 102.567 105.5189 106.6854 110.085 109.344 113.1737 111.6594 103.0885 112.6408 107.0056 113.4105 110.9398 109.4618 103.7956 111.2756 108.7041 111.597 113.1415 108.2795 113.088 108.1923 108.6596 109.9308 108.7739 108.0718 125.4154 117.583 116.9417 113.7764 107.0587 109.7098 109.5282 110.2664 106.1766 110.7559 111.9033 111.5404 107.3099 107.4547 107.6573 122.9576 115.4198 121.62 122.6589 119.3369 118.0042 119.3412 120.0681 120.5895 118.5807 120.267 121.1521 110.0888 123.0568 126.8529 119.2659 119.8892 120.8447 114.9034 121.7197 123.374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 28.705 144.9438 -93.7332 -8.8472 113.7647 -125.8994 -37.7565 -152.1682 82.6779 31.2162 -88.9389 151.9048 178.0156 -0.0503 -89.0279 32.9882 150.0933 88.6489 -149.3351 -32.2299 -0.1854 -179.7651 -178.0842 2.336 0.2727 179.6821 0.3246 179.8844 -0.3814 -179.7798 179.6136 58.5768 -59.5725 -66.7299 172.2333 54.084 59.2969 -61.7399 -179.8891 150.8994 -32.0097 33.0982 -149.8108 -90.7971 86.2939 -13.4425 106.4944 -131.0908 -135.5381 -15.6012 106.8136 100.7916 -139.2715 -16.8567 61.3397 -177.511 -62.709 177.9524 -60.8982 53.9038 -57.5731 63.5762 178.3782 -0.9328 178.4515 -178.0405 1.3438 -178.1496 1.9206 -0.8088 179.2614 177.3047 -63.0042 57.6713 57.544 177.2351 -62.0894 -58.9479 60.7432 -178.5814 178.4702 -1.1378 -0.9578 179.4341 -0.1128 -179.9514 179.8179 -0.0207 -179.8558 -0.0228 -0.2498 179.5832 -179.6245 0.5434 0.2126 -179.6194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 589 A 568 A 910 589 2081.2231901779 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 1.93D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.19D-07 NBFU= 565 Berny optimization. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00299 0.00541 0.00678 0.01107 0.01123 0.01456 0.01931 0.01941 0.02253 0.02262 0.02287 0.02294 0.02312 0.02322 0.02579 0.02672 0.02709 0.03014 0.03353 0.03631 0.04009 0.04365 0.04540 0.04710 0.04936 0.05089 0.05551 0.05608 0.05628 0.05789 0.07231 0.07948 0.08472 0.09499 0.10076 0.10871 0.11271 0.11317 0.12242 0.12911 0.15325 0.15663 0.15927 0.15988 0.16004 0.16009 0.16026 0.16084 0.16236 0.16452 0.19891 0.20770 0.21225 0.21963 0.22437 0.23573 0.24687 0.24852 0.25224 0.26104 0.26730 0.27497 0.28712 0.30108 0.30436 0.31316 0.31430 0.32700 0.33864 0.34034 0.34293 0.34313 0.34512 0.34626 0.34742 0.34806 0.34849 0.34939 0.35020 0.35900 0.36075 0.36098 0.36190 0.36433 0.38155 0.39849 0.40593 0.41863 0.43491 0.43681 0.45410 0.47337 0.47954 0.48521 0.48669 0.49560 0.53974 0.58289 0.62642 0.64396 0.86853 -7.73187434e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33155 3.33024 2.68700 2.75492 2.66250 2.71149 2.57123 2.74160 2.54355 2.49617 2.50219 2.57410 2.90492 2.91551 2.90457 2.87344 2.06691 2.07142 2.05748 2.05778 2.05887 2.64554 2.64673 2.88804 2.07283 2.06895 2.06679 2.06656 2.06931 2.63677 2.62363 2.04407 2.62034 2.04372 2.62525 2.04529 2.03833 2.03980 1.89042 1.83697 2.12627 1.91224 2.24444 1.79244 1.79697 1.83626 1.84299 1.92004 1.90579 1.97871 1.97042 1.79875 1.94494 1.85190 1.99482 1.93663 1.92805 1.80895 1.92331 1.88533 1.94625 1.98261 1.91370 1.99295 1.89077 1.89446 1.90014 1.87465 1.90986 2.19462 2.04613 2.04174 1.97503 1.87402 1.89480 1.92099 1.92807 1.86701 1.93605 1.93869 1.93970 1.88272 1.88231 1.88197 2.14944 2.00945 2.12423 2.14035 2.06717 2.07564 2.07673 2.09823 2.10821 2.06530 2.10701 2.11086 1.92260 2.14167 2.21891 2.07676 2.08862 2.11780 2.00052 2.12661 2.15604 0.46553 2.48039 -1.67158 -0.08435 2.06264 -2.12104 -0.67680 -2.64784 1.42199 0.60951 -1.47495 2.71797 3.12125 0.00124 -1.54498 0.57540 2.64769 1.57059 -2.59221 -0.51992 -0.00396 3.13638 -3.12208 0.01825 0.00186 3.13810 0.00472 -3.13555 -0.00416 -3.14030 3.13543 1.02022 -1.04615 -1.18112 2.98686 0.92048 1.03694 -1.07826 3.13854 2.66684 -0.51616 0.61630 -2.56670 -1.56260 1.53759 -0.31551 1.75317 -2.35693 -2.42890 -0.36022 1.81287 1.66009 -2.55442 -0.38133 1.09522 -3.06464 -1.05188 3.12564 -1.03422 0.97854 -0.95886 1.16447 -3.10596 -0.00486 3.12286 -3.10514 0.02258 -3.11678 0.03298 -0.01290 3.13686 3.13326 -1.05608 1.03926 1.03654 3.13039 -1.05746 -1.02134 1.07250 -3.11534 3.11264 -0.02277 -0.01612 3.13165 -0.00312 -3.14044 3.13027 -0.00705 -3.14036 -0.00096 -0.00498 3.13442 -3.13349 0.01031 0.00382 -3.13557 0.00006 0.00001 0.00009 -0.00009 -0.00000 -0.00002 0.00000 -0.00005 -0.00008 0.00003 0.00001 -0.00003 -0.00007 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00008 -0.00000 -0.00000 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00000 0.00005 0.00002 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00005 -0.00006 0.00006 0.00005 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00010 -0.00002 -0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00003 0.00002 -0.00001 0.00006 0.00004 -0.00000 -0.00003 -0.00001 0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00008 -0.00002 -0.00008 -0.00005 0.00001 -0.00004 -0.00005 0.00001 -0.00005 -0.00001 0.00002 0.00005 0.00008 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00003 0.00005 -0.00006 -0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00006 0.00002 -0.00000 0.00006 -0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00021 0.00017 0.00014 -0.00022 -0.00022 -0.00024 -0.00010 -0.00010 -0.00004 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00000 0.00005 0.00004 -0.00001 0.00004 0.00003 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00001 0.00024 0.00020 0.00019 0.00021 0.00018 0.00017 0.00020 0.00017 0.00016 -0.00007 -0.00016 -0.00010 -0.00019 -0.00005 -0.00013 0.00016 0.00016 0.00017 0.00010 0.00010 0.00011 0.00013 0.00012 0.00013 0.00008 0.00006 0.00006 0.00010 0.00008 0.00008 0.00011 0.00009 0.00009 -0.00010 -0.00013 -0.00001 -0.00004 0.00013 0.00012 0.00005 0.00004 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 3.33158 3.33026 2.68699 2.75495 2.66249 2.71150 2.57125 2.74160 2.54352 2.49615 2.50217 2.57408 2.90493 2.91548 2.90457 2.87344 2.06690 2.07141 2.05748 2.05778 2.05886 2.64553 2.64674 2.88804 2.07283 2.06894 2.06679 2.06656 2.06931 2.63678 2.62363 2.04408 2.62033 2.04371 2.62525 2.04529 2.03834 2.03981 1.89040 1.83696 2.12627 1.91223 2.24445 1.79244 1.79697 1.83624 1.84302 1.92008 1.90576 1.97876 1.97037 1.79875 1.94500 1.85186 1.99480 1.93667 1.92803 1.80896 1.92330 1.88532 1.94624 1.98261 1.91371 1.99289 1.89079 1.89446 1.90020 1.87465 1.90984 2.19465 2.04610 2.04174 1.97504 1.87400 1.89483 1.92099 1.92807 1.86700 1.93605 1.93869 1.93970 1.88272 1.88231 1.88197 2.14946 2.00941 2.12424 2.14035 2.06716 2.07565 2.07671 2.09825 2.10821 2.06529 2.10701 2.11087 1.92261 2.14167 2.21890 2.07674 2.08861 2.11783 2.00052 2.12661 2.15605 0.46573 2.48056 -1.67144 -0.08457 2.06242 -2.12128 -0.67690 -2.64795 1.42195 0.60947 -1.47499 2.71792 3.12124 0.00124 -1.54498 0.57545 2.64773 1.57058 -2.59217 -0.51989 -0.00393 3.13638 -3.12205 0.01826 0.00183 3.13813 0.00468 -3.13556 -0.00412 -3.14032 3.13566 1.02043 -1.04596 -1.18091 2.98704 0.92065 1.03714 -1.07809 3.13870 2.66677 -0.51632 0.61620 -2.56689 -1.56265 1.53746 -0.31535 1.75333 -2.35676 -2.42880 -0.36012 1.81298 1.66021 -2.55429 -0.38120 1.09530 -3.06458 -1.05183 3.12574 -1.03414 0.97862 -0.95875 1.16456 -3.10587 -0.00495 3.12274 -3.10515 0.02254 -3.11665 0.03310 -0.01285 3.13690 3.13327 -1.05607 1.03926 1.03657 3.13042 -1.05743 -1.02130 1.07254 -3.11531 3.11261 -0.02279 -0.01612 3.13166 -0.00313 -3.14045 3.13026 -0.00706 -3.14031 -0.00092 -0.00495 3.13444 -3.13353 0.01028 0.00378 -3.13560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000033 0.001387 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.285521e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.763 1.7623 1.4219 1.4578 1.4089 1.4349 1.3606 1.4508 1.346 1.3209 1.3241 1.3622 1.5372 1.5428 1.537 1.5206 1.0938 1.0961 1.0888 1.0889 1.0895 1.4 1.4006 1.5283 1.0969 1.0948 1.0937 1.0936 1.095 1.3953 1.3884 1.0817 1.3866 1.0815 1.3892 1.0823 1.0786 1.0794 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.3134 105.2505 121.8263 109.563 128.597 102.6992 102.9586 105.21 105.5955 110.0101 109.1939 113.3719 112.897 103.0608 111.4368 106.1063 114.295 110.9608 110.4693 103.6453 110.1974 108.0214 111.5117 113.5954 109.6471 114.1875 108.333 108.5445 108.8698 107.4097 109.427 125.7423 117.2346 116.9833 113.1607 107.3736 108.5642 110.0647 110.4705 106.9716 110.9273 111.0785 111.1368 107.872 107.8486 107.8291 123.1536 115.1327 121.7094 122.6328 118.44 118.9256 118.9878 120.2199 120.7913 118.3332 120.7227 120.9436 110.1571 122.7086 127.1342 118.9896 119.6691 121.3412 114.6213 121.8457 123.5323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 26.6728 142.1156 -95.7744 -4.8332 118.1804 -121.5268 -38.7777 -151.7103 81.474 34.9223 -84.5086 155.7281 178.8343 0.0709 -88.5207 32.9682 151.7017 89.9883 -148.5228 -29.7893 -0.2267 179.7013 -178.8822 1.0458 0.1064 179.8001 0.2705 -179.6536 -0.2384 -179.9262 179.6468 58.4546 -59.9402 -67.6732 171.1346 52.7398 59.4123 -61.7799 179.8253 152.7985 -29.5738 35.3114 -147.0609 -89.5303 88.0974 -18.0775 100.4493 -135.042 -139.1657 -20.639 103.8698 95.116 -146.3573 -21.8486 62.7515 -175.5912 -60.2685 179.086 -59.2566 56.066 -54.9384 66.719 -177.9584 -0.2782 178.9268 -177.9113 1.2938 -178.5784 1.8895 -0.7389 179.729 179.5227 -60.5089 59.5451 59.3895 179.3579 -60.5881 -58.5185 61.4499 -178.4961 178.3414 -1.3049 -0.9235 179.4303 -0.1787 -179.9338 179.3512 -0.4039 -179.9295 -0.0552 -0.2853 179.589 -179.5358 0.5907 0.2187 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470224038 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312226 0.000000 4.504285 6.623013 0.000000 2.882962 6.784671 2.219422 0.000000 3.330334 6.684207 3.651035 2.936788 0.000000 3.471006 5.957877 4.455637 3.937600 1.334715 0.000000 3.589771 7.558151 5.667311 4.335712 2.168042 2.238349 0.000000 3.228327 6.054027 1.399681 1.388167 2.477877 3.275086 4.374140 0.000000 4.756545 7.113861 1.430474 2.321595 4.686347 5.569852 6.484064 2.295947 0.000000 3.659291 7.010082 2.322634 1.414393 4.309794 5.233085 5.717548 2.237276 1.534370 0.000000 3.855826 6.741784 2.352639 2.383332 1.437993 2.422016 3.567848 1.531340 3.536094 3.553614 0.000000 2.748206 4.524683 2.404405 2.439291 2.989133 3.175179 4.640545 1.532561 3.134300 3.001399 2.534986 0.000000 5.428997 6.717081 2.452198 3.559381 5.831752 6.503520 7.646211 3.354407 1.515793 2.549522 4.709147 3.599176 0.000000 6.694858 7.237842 3.015392 4.737416 6.601443 7.209612 8.595968 4.223814 2.542272 3.914784 5.323715 4.467657 1.519369 0.000000 1.729557 3.980120 3.684979 2.969689 3.327397 3.236032 4.358101 2.600568 4.158551 3.567989 3.434784 1.392881 4.539910 5.591780 0.000000 4.005679 3.975136 2.750939 3.646913 3.936471 3.877284 5.716296 2.503718 3.586777 3.947378 3.293655 1.393568 3.616348 4.064642 2.375097 0.000000 2.642881 2.688510 4.790579 4.333818 4.443504 3.997885 5.254923 3.869229 5.241205 4.763672 4.634419 2.428956 5.304071 6.235852 1.389404 2.753508 0.000000 4.497856 2.699019 4.108308 4.830180 4.917123 4.533951 6.434368 3.804855 4.798693 5.061803 4.525814 2.435517 4.536897 4.902125 2.771738 1.382283 2.404821 0.000000 3.406296 7.584151 4.557103 3.268972 1.335699 2.185165 1.309493 3.352642 5.355232 4.675506 2.498055 3.976745 6.617956 7.537454 4.021074 5.105435 5.163704 6.051818 0.000000 3.941979 1.728080 4.946966 5.090516 5.117249 4.576247 6.222059 4.326164 5.495802 5.386280 5.069081 2.796648 5.292154 5.928629 2.391500 2.378230 1.381301 1.383853 6.063641 0.000000 3.572083 6.562205 5.541791 4.593695 2.062412 1.307634 1.347655 4.257907 6.524276 5.941607 3.448248 4.167625 7.518161 8.352832 3.869358 5.016916 4.534890 5.552716 2.073379 5.330639 0.000000 5.630014 8.187800 2.039655 2.928828 5.221513 6.240860 7.006995 3.049364 1.094569 2.180095 3.995852 4.126344 2.145062 2.770323 5.176991 4.554674 6.309728 5.806142 5.787385 6.565674 7.173759 0.000000 3.346450 6.375117 2.984307 2.080911 4.792110 5.511992 6.050149 2.754617 2.190223 1.097085 4.204000 2.950374 2.587651 4.086659 3.204265 3.849529 4.207371 4.730486 5.174765 4.863552 6.168890 3.015295 0.000000 4.266450 8.019844 3.163332 2.043314 4.932440 5.977839 6.127954 3.142627 2.203291 1.089271 4.248340 4.046911 3.212775 4.533057 4.500294 5.032929 5.709702 6.146721 5.055298 6.420247 6.558219 2.372351 1.771934 0.000000 4.596984 6.579003 2.593179 3.316769 2.056970 2.556476 4.180213 2.160418 3.977415 4.318106 1.088858 2.790661 4.951401 5.286322 3.836234 3.082036 4.829958 4.243485 3.290881 4.985521 3.767038 4.432603 4.910351 5.101902 0.000000 4.565439 7.803444 2.584313 2.584629 2.064002 3.252951 3.912142 2.146793 3.602564 3.673142 1.090390 3.468113 4.956933 5.517685 4.377241 4.225999 5.644675 5.522322 2.680211 6.113792 4.092459 3.763014 4.531606 4.133058 1.763851 0.000000 5.862738 7.374969 3.361448 4.037810 6.611271 7.348174 8.289119 4.156620 2.114094 2.762248 5.553839 4.436489 1.094655 2.149107 5.190310 4.589813 5.935026 5.419750 7.255746 6.026867 8.274900 2.458870 2.660262 3.113795 5.914709 5.712277 0.000000 4.886700 5.683092 2.736334 3.603316 5.687111 6.168017 7.417160 3.286494 2.147613 2.748833 4.727987 3.054816 1.093766 2.157795 3.826743 2.971400 4.397785 3.679866 6.525121 4.324684 7.160937 3.051136 2.413597 3.599736 4.938326 5.198499 1.749778 0.000000 7.325001 7.266538 4.016923 5.624025 7.516740 8.028195 9.478897 5.127511 3.482063 4.707229 6.291297 5.138405 2.161469 1.090477 6.144092 4.584689 6.596215 5.164612 8.474378 6.153676 9.170750 3.756244 4.675885 5.310668 6.215951 6.559641 2.477057 2.496598 0.000000 6.634079 6.826413 2.768378 4.782444 6.171930 6.666915 8.251386 3.972501 2.848199 4.259171 4.875058 4.132867 2.175938 1.090762 5.369517 3.496121 5.964457 4.337898 7.234596 5.518675 7.882065 3.176594 4.493258 5.019764 4.636220 5.153508 3.070573 2.525005 1.756907 0.000000 7.369959 8.297461 3.370911 5.097116 7.015123 7.758564 9.024324 4.701742 2.802956 4.247942 5.661618 5.230205 2.172245 1.091807 6.406328 4.946503 7.172430 5.893138 7.879032 6.938528 8.891483 2.584582 4.616714 4.659773 5.650942 5.648783 2.518197 3.074634 1.759381 1.761891 0.000000 4.884846 4.816107 2.403274 3.930775 4.254834 4.346453 6.243232 2.665786 3.376489 4.134046 3.307960 2.141735 3.374878 3.454209 3.360788 1.081081 3.834430 2.117252 5.491441 3.349624 5.588689 4.190545 4.238183 5.178861 2.881213 4.082731 4.444285 2.982240 4.043282 2.687347 4.254170 0.000000 2.746005 2.835553 5.754084 5.003887 5.050695 4.523418 5.450436 4.743677 6.109504 5.440334 5.454783 3.403567 6.179336 7.198305 2.145788 3.834596 1.081102 3.385836 5.566016 2.143976 4.780452 7.170265 4.791285 6.289524 5.733163 6.438384 6.702445 5.255021 7.516806 6.992395 8.134904 4.915529 0.000000 5.578454 2.862115 4.714986 5.751700 5.775695 5.346061 7.363825 4.644456 5.416956 5.895164 5.284275 3.408169 4.967873 5.029169 3.852456 2.141227 3.388878 1.080803 6.976284 2.151893 6.412359 6.360587 5.589152 6.979419 4.830661 6.240309 5.868552 4.153042 5.143733 4.357406 6.026824 2.434737 4.285455 0.000000 3.834751 8.387539 4.605327 3.133739 2.125709 3.211218 2.138184 3.552162 5.211444 4.455572 2.827073 4.474763 6.591390 7.553359 4.614229 5.670709 5.867272 6.735234 1.078453 6.805468 3.131371 5.476073 5.087599 4.612654 3.758988 2.621061 7.119949 6.646690 8.531844 7.365076 7.770686 5.969411 6.275973 7.668236 0.000000 4.134431 6.493158 6.461864 5.563211 3.101990 2.087439 2.140057 5.182144 7.456500 6.867484 4.434389 4.862764 8.352412 9.168950 4.388089 5.576754 4.759225 5.880723 3.115103 5.500456 1.078889 8.161386 6.991099 7.518108 4.621392 5.131619 9.121462 7.901125 9.930184 8.657223 9.770917 6.216873 4.840573 6.684186 4.144459 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2859909 0.2700644 0.1697498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371249 0.000000 4.584131 6.672615 0.000000 2.957364 6.850592 2.249019 0.000000 3.364982 6.818059 3.683989 2.986185 0.000000 3.499584 6.113425 4.509538 4.011079 1.360637 0.000000 3.673335 7.760354 5.738514 4.431219 2.189343 2.258214 0.000000 3.272995 6.104861 1.421897 1.408936 2.509053 3.323971 4.443036 0.000000 4.879277 7.205499 1.457841 2.337058 4.734406 5.654358 6.576569 2.334472 0.000000 3.764925 7.038220 2.345318 1.434857 4.373507 5.319070 5.840604 2.259966 1.537032 0.000000 3.885315 6.831045 2.357983 2.402550 1.450790 2.457251 3.602582 1.537217 3.549834 3.579868 0.000000 2.787028 4.565532 2.429694 2.467799 3.052957 3.256054 4.747633 1.542821 3.196681 3.015467 2.566873 0.000000 5.634444 6.875756 2.461244 3.611761 5.922596 6.641444 7.800385 3.418083 1.520558 2.568605 4.744945 3.714891 0.000000 6.905570 7.487926 3.019256 4.778584 6.673468 7.342472 8.720064 4.288189 2.544748 3.931667 5.343715 4.615267 1.528285 0.000000 1.762980 4.017101 3.725979 3.014794 3.393402 3.312690 4.483969 2.619836 4.244037 3.610208 3.467552 1.399961 4.701323 5.782136 0.000000 4.051648 4.013668 2.751804 3.667334 4.022410 3.990030 5.843613 2.513903 3.622145 3.929770 3.343331 1.400587 3.687707 4.205065 2.387647 0.000000 2.672929 2.719742 4.829705 4.379433 4.529888 4.100134 5.408784 3.893350 5.326755 4.794830 4.682157 2.441363 5.472566 6.457288 1.395319 2.769656 0.000000 4.544822 2.731167 4.115850 4.858758 5.019304 4.665770 6.588591 3.822101 4.842899 5.047153 4.585325 2.446709 4.626386 5.079468 2.785620 1.388365 2.420037 0.000000 3.475814 7.746706 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2.210791 1.088773 4.289936 4.055092 3.214203 4.533435 4.519993 5.017301 5.715435 6.124945 5.149628 6.402443 6.666743 2.394990 1.785918 0.000000 4.617544 6.664382 2.573184 3.328130 2.069877 2.589225 4.211468 2.152109 3.977923 4.326584 1.088933 2.809841 4.964635 5.290923 3.856679 3.127605 4.868717 4.300883 3.310953 5.033436 3.807140 4.382713 4.864887 5.131303 0.000000 4.584088 7.879899 2.563630 2.566804 2.072977 3.290994 3.938631 2.133605 3.563230 3.665140 1.089505 3.482021 4.927891 5.459103 4.396368 4.256789 5.678946 5.565312 2.690946 6.151739 4.133950 3.654576 4.492484 4.150803 1.778201 0.000000 6.059656 7.505607 3.382117 4.081060 6.697085 7.478821 8.441174 4.213102 2.123993 2.777023 5.588119 4.529810 1.096895 2.165432 5.331754 4.637224 6.080419 5.481490 7.364314 6.131487 8.440890 2.504689 2.716563 3.105255 5.928723 5.685345 0.000000 5.126305 5.830173 2.700169 3.669295 5.791813 6.317425 7.608806 3.333311 2.137942 2.770192 4.757957 3.159096 1.094842 2.169027 4.005414 2.995805 4.582103 3.730290 6.666365 4.448889 7.359885 3.053299 2.445232 3.606422 4.931568 5.170209 1.761520 0.000000 7.563468 7.527782 4.008441 5.678485 7.596502 8.167731 9.625553 5.188748 3.491335 4.736548 6.309395 5.281285 2.173911 1.093700 6.347350 4.703200 6.835087 5.328966 8.568873 6.371866 9.344559 3.771794 4.733062 5.324858 6.208348 6.502304 2.510271 2.509917 0.000000 6.821767 7.118188 2.722993 4.794627 6.212125 6.776543 8.340085 4.006910 2.817749 4.249741 4.859460 4.277754 2.175712 1.093577 5.555192 3.666283 6.197433 4.560973 7.273602 5.761567 8.011166 3.114721 4.498884 4.997368 4.608334 5.054083 3.079892 2.530514 1.768107 0.000000 7.550873 8.546957 3.409587 5.120937 7.072074 7.878823 9.112853 4.770978 2.811869 4.255597 5.684241 5.375646 2.177540 1.095031 6.579602 5.102555 7.377281 6.082245 7.925514 7.144575 9.021987 2.585027 4.651258 4.648481 5.673745 5.589855 2.521657 3.083438 1.769020 1.768700 0.000000 4.921607 4.863985 2.365340 3.923643 4.324470 4.448667 6.347744 2.655570 3.365124 4.081788 3.344539 2.138844 3.369827 3.527405 3.367710 1.081677 3.851317 2.133144 5.569884 3.363940 5.708835 4.186931 4.103532 5.139373 2.923894 4.100201 4.426702 2.901523 4.078912 2.799754 4.369276 0.000000 2.768763 2.860682 5.798707 5.055013 5.132563 4.614456 5.608977 4.769960 6.203175 5.484581 5.500208 3.416999 6.363584 7.432407 2.153041 3.851140 1.081492 3.400916 5.686540 2.151211 4.929060 7.241977 4.796605 6.303071 5.768882 6.472600 6.868294 5.464189 7.778196 7.233547 8.346904 4.932804 0.000000 5.626761 2.881851 4.720180 5.780270 5.885968 5.486751 7.523362 4.666256 5.452772 5.872189 5.353327 3.423924 5.031024 5.196531 3.867922 2.152752 3.402309 1.082321 7.102971 2.155838 6.584301 6.407892 5.476829 6.951862 4.902530 6.294632 5.904659 4.156624 5.287449 4.588382 6.221369 2.464545 4.297640 0.000000 3.903232 8.528078 4.651303 3.195360 2.131713 3.237333 2.154320 3.597330 5.253838 4.545859 2.842989 4.545153 6.672185 7.590154 4.699069 5.751429 5.968120 6.833420 1.078639 6.906844 3.160102 5.430240 5.179705 4.707579 3.773427 2.623492 7.201258 6.760195 8.588052 7.359460 7.773365 6.026121 6.381371 7.771162 0.000000 4.195970 6.731458 6.540058 5.663502 3.135446 2.101093 2.155237 5.254283 7.572520 6.990670 4.480105 4.976945 8.542752 9.351775 4.514909 5.726518 4.930778 6.067581 3.143788 5.695083 1.079418 8.198508 7.098101 7.627311 4.666055 5.175777 9.306261 8.122475 10.133736 8.816958 9.925636 6.351308 5.012926 6.880627 4.173785 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2768106 0.2618816 0.1635786 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2047.7088924489 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451636735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2061.0043271978 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470511973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2052.5265832446 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0458159165 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2056.1455837287 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460811065 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2056.7078488386 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461880252 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2055.9370680528 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460952267 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2055.6625879312 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0461230520 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.9943614910 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460703323 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.5879239848 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460321446 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.5116699028 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460306578 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.6804183885 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460514259 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.8099180164 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460579036 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.9068223753 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460818042 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.7993120329 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460527699 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.6593440685 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460421441 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.6914026968 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460448479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.02D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.68D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44749801432 -1777.64460097815 -0.197102963833 -1777.90929981207 -0.264698833918 -1777.92452801178 -0.015228199708 -1777.93696681900 -0.012438807220 -1777.93742374506 -0.000456926065 -1777.93747370466 -0.000049959596 -1777.93747740142 -0.000003696760 -1777.93747767577 -0.000000274357 -1777.93747770413 -0.000000028359 -1777.93747770678 -0.000000002649 -1777.93747770695 -0.000000000170 -1777.93747770718 -0.000000000227 -1777.93747770705 0.000000000126 -1777.93747770707 -0.000000000017 -1777.93747771 15 1.772924525604e+03 -8.348499278882e+03 2.716465804053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.13311852e+00 -1.83455244e+00 -6.99675468e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002259524 -0.010901454 0.011091366 0.012114165 0.009426249 0.000437754 -0.005543757 0.003263869 -0.015333131 -0.000591851 -0.014096684 0.007553508 -0.012737071 0.000906852 -0.000516585 0.010292012 0.012827622 -0.010256603 0.007096208 -0.011990268 0.006803059 0.010423659 -0.000772209 -0.007438232 -0.008287405 0.004080536 0.007963530 -0.006793961 0.005373841 0.009997131 -0.006613764 -0.000528675 -0.006024659 0.000129047 0.001401860 -0.000655732 0.000787900 0.003328261 0.002318028 -0.001203694 0.002276360 -0.002758259 0.000081314 0.005403900 -0.003260247 -0.002767514 0.001995877 -0.004450946 0.003920523 -0.000193979 0.003201546 -0.001188646 0.003087262 -0.003626744 -0.014878582 -0.006760812 0.006003183 -0.005904025 -0.004730459 -0.000073940 0.018349212 -0.003569550 -0.001442254 0.000478220 -0.000744626 -0.001054937 0.001708682 -0.000173961 -0.001268740 0.000046312 -0.001276903 -0.000330571 0.000356095 0.002033377 0.000653221 -0.000696200 0.000980921 0.002227887 -0.001031621 -0.000185244 0.001593721 0.001418945 -0.001108624 -0.000622007 0.000041437 0.002367352 0.000518006 0.001439360 -0.001360722 -0.001264871 -0.002098020 -0.001126256 -0.000152960 -0.001641137 -0.001118587 0.000365982 0.000342574 -0.000081622 0.000335274 0.000674222 0.001076246 -0.000537273 -0.000626415 0.000853393 -0.000006248 0.000644246 0.000036857 0.000011745 0.018349212 0.005512150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94215358513 -1777.94215656804 -0.000002982905 -1777.94215656442 0.000000003618 -1777.94215661312 -0.000000048702 -1777.94215661367 -0.000000000550 -1777.94215661392 -0.000000000248 -1777.94215661400 -0.000000000078 -1777.94215661407 -0.000000000078 -1777.94215661 8 1.772227900110e+03 -8.294939183751e+03 2.690128145366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT182907.700S Sun Jul 25 07:03:26 2021 -2.37309990e+00 -1.70797520e+00 -1.00780007e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9421566 6.075E-9 4.162E-5 7.3552696,-9.2437945,1.8885249,2.4497234,-2.3937184,1.5679868 C01 [X(C14H15Cl2N3O2)] -2.5403817 1.4475292 -0.0019965 0.000091135 -0.000048519 0.000021410 -0.000003926 0.000018854 0.000029640 -0.000099257 0.000089392 0.000035394 -0.000021200 0.000090834 0.000064819 -0.000029703 0.000037112 -0.000084160 -0.000040731 -0.000020171 0.000060771 -0.000005516 0.000027147 -0.000002971 0.000044244 -0.000088785 -0.000103379 0.000021605 0.000030575 -0.000087378 0.000006618 0.000021467 -0.000043908 -0.000108881 -0.000010576 0.000096225 0.000016555 -0.000026738 -0.000070057 -0.000022501 0.000016498 0.000041283 0.000025543 -0.000001155 -0.000022616 0.000000251 0.000066068 0.000013513 -0.000000868 -0.000060280 -0.000025376 -0.000064026 -0.000018625 -0.000020412 -0.000007114 -0.000005279 0.000041727 0.000013992 0.000077522 -0.000043432 0.000011913 -0.000006000 0.000010803 0.000078597 -0.000047940 -0.000010363 0.000006102 0.000000813 0.000019657 0.000036827 -0.000026081 0.000005831 -0.000004593 0.000001065 -0.000015333 0.000038554 0.000040727 0.000040036 0.000042291 -0.000104918 0.000065211 -0.000007763 0.000008447 -0.000020835 0.000006687 -0.000033909 0.000002712 -0.000016539 -0.000004057 0.000005569 0.000006046 -0.000001817 0.000017827 0.000008528 -0.000000453 -0.000003767 -0.000018704 0.000007493 0.000024868 -0.000017083 0.000009458 -0.000037754 0.000010386 -0.000035664 -0.000010710 0.000008218 0.000000770 -0.000000867 -0.000005684 -0.000003276 0.000006018 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF10 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.763 1.7623 1.4219 1.4578 1.4089 1.4349 1.3606 1.4508 1.346 1.3209 1.3241 1.3622 1.5372 1.5428 1.537 1.5206 1.0938 1.0961 1.0888 1.0889 1.0895 1.4 1.4006 1.5283 1.0969 1.0948 1.0937 1.0936 1.095 1.3953 1.3884 1.0817 1.3866 1.0815 1.3892 1.0823 1.0786 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.3134 105.2505 121.8263 109.563 128.597 102.6992 102.9586 105.21 105.5955 110.0101 109.1939 113.3719 112.897 103.0608 111.4368 106.1063 114.295 110.9608 110.4693 103.6453 110.1974 108.0214 111.5117 113.5954 109.6471 114.1875 108.333 108.5445 108.8698 107.4097 109.427 125.7423 117.2346 116.9833 113.1607 107.3736 108.5642 110.0647 110.4705 106.9716 110.9273 111.0785 111.1368 107.872 107.8486 107.8291 123.1536 115.1327 121.7094 122.6328 118.44 118.9256 118.9878 120.2199 120.7913 118.3332 120.7227 120.9436 110.1571 122.7086 127.1342 118.9896 119.6691 121.3412 114.6213 121.8457 123.5323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 26.6728 142.1156 -95.7744 -4.8332 118.1804 -121.5268 -38.7777 -151.7103 81.474 34.9223 -84.5086 155.7281 178.8343 0.0709 -88.5207 32.9682 151.7017 89.9883 -148.5228 -29.7893 -0.2267 179.7013 -178.8822 1.0458 0.1064 179.8001 0.2705 -179.6536 -0.2384 -179.9262 179.6468 58.4546 -59.9402 -67.6732 171.1346 52.7398 59.4123 -61.7799 179.8253 152.7985 -29.5738 35.3114 -147.0609 -89.5303 88.0974 -18.0775 100.4493 -135.042 -139.1657 -20.639 103.8698 95.116 -146.3573 -21.8486 62.7515 -175.5912 -60.2685 179.086 -59.2566 56.066 -54.9384 66.719 -177.9584 -0.2782 178.9268 -177.9113 1.2938 -178.5784 1.8895 -0.7389 179.729 179.5227 -60.5089 59.5451 59.3895 179.3579 -60.5881 -58.5185 61.4499 -178.4961 178.3414 -1.3049 -0.9235 179.4303 -0.1787 -179.9338 179.3512 -0.4039 -179.9295 -0.0552 -0.2853 179.589 -179.5358 0.5907 0.2187 -179.6547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00232 0.00286 0.00369 0.00732 0.00955 0.01068 0.01109 0.01489 0.01717 0.01761 0.02018 0.02298 0.02344 0.02492 0.02700 0.02997 0.03389 0.03452 0.03647 0.03653 0.03801 0.04252 0.04476 0.04525 0.04708 0.04724 0.04787 0.05228 0.05816 0.06236 0.06838 0.07196 0.07287 0.08510 0.08631 0.09247 0.10443 0.10561 0.10776 0.10889 0.11362 0.11693 0.11840 0.12074 0.12300 0.12481 0.13634 0.13880 0.14585 0.15310 0.15400 0.15753 0.17311 0.18117 0.18745 0.19916 0.20082 0.20804 0.21233 0.23215 0.23290 0.23706 0.23907 0.25272 0.25367 0.25634 0.26101 0.28283 0.28498 0.29328 0.30727 0.31213 0.31927 0.32493 0.32918 0.33006 0.33163 0.33235 0.33556 0.34124 0.34225 0.34488 0.34960 0.35118 0.36038 0.36183 0.36362 0.36557 0.36889 0.37270 0.37962 0.39893 0.40464 0.42445 0.44470 0.45446 0.46531 0.49922 0.50407 0.55167 0.55896 Angle between quadratic step and forces= 66.11 degrees. 1 2 3 0.01058147 0.00005979 0.00000000 0.00002352 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33155 3.33024 2.68700 2.75492 2.66250 2.71149 2.57123 2.74160 2.54355 2.49617 2.50219 2.57410 2.90492 2.91551 2.90457 2.87344 2.06691 2.07142 2.05748 2.05778 2.05887 2.64554 2.64673 2.88804 2.07283 2.06895 2.06679 2.06656 2.06931 2.63677 2.62363 2.04407 2.62034 2.04372 2.62525 2.04529 2.03833 2.03980 1.89042 1.83697 2.12627 1.91224 2.24444 1.79244 1.79697 1.83626 1.84299 1.92004 1.90579 1.97871 1.97042 1.79875 1.94494 1.85190 1.99482 1.93663 1.92805 1.80895 1.92331 1.88533 1.94625 1.98261 1.91370 1.99295 1.89077 1.89446 1.90014 1.87465 1.90986 2.19462 2.04613 2.04174 1.97503 1.87402 1.89480 1.92099 1.92807 1.86701 1.93605 1.93869 1.93970 1.88272 1.88231 1.88197 2.14944 2.00945 2.12423 2.14035 2.06717 2.07564 2.07673 2.09823 2.10821 2.06530 2.10701 2.11086 1.92260 2.14167 2.21891 2.07676 2.08862 2.11780 2.00052 2.12661 2.15604 0.46553 2.48039 -1.67158 -0.08435 2.06264 -2.12104 -0.67680 -2.64784 1.42199 0.60951 -1.47495 2.71797 3.12125 0.00124 -1.54498 0.57540 2.64769 1.57059 -2.59221 -0.51992 -0.00396 3.13638 -3.12208 0.01825 0.00186 3.13810 0.00472 -3.13555 -0.00416 -3.14030 3.13543 1.02022 -1.04615 -1.18112 2.98686 0.92048 1.03694 -1.07826 3.13854 2.66684 -0.51616 0.61630 -2.56670 -1.56260 1.53759 -0.31551 1.75317 -2.35693 -2.42890 -0.36022 1.81287 1.66009 -2.55442 -0.38133 1.09522 -3.06464 -1.05188 3.12564 -1.03422 0.97854 -0.95886 1.16447 -3.10596 -0.00486 3.12286 -3.10514 0.02258 -3.11678 0.03298 -0.01290 3.13686 3.13326 -1.05608 1.03926 1.03654 3.13039 -1.05746 -1.02134 1.07250 -3.11534 3.11264 -0.02277 -0.01612 3.13165 -0.00312 -3.14044 3.13027 -0.00705 -3.14036 -0.00096 -0.00498 3.13442 -3.13349 0.01031 0.00382 -3.13557 0.00006 0.00001 0.00009 -0.00009 -0.00000 -0.00002 0.00000 -0.00005 -0.00008 0.00003 0.00001 -0.00003 -0.00007 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00008 -0.00000 -0.00000 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00000 0.00005 0.00002 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00005 -0.00006 0.00006 0.00005 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00010 -0.00002 -0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00003 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3.12554 1.01076 -1.05614 -1.19134 2.97706 0.91016 1.02705 -1.08773 3.12855 2.66824 -0.51186 0.61889 -2.56121 -1.56143 1.54166 -0.31122 1.75749 -2.35257 -2.42524 -0.35653 1.81659 1.66429 -2.55019 -0.37706 1.08844 -3.07147 -1.05866 3.11917 -1.04074 0.97207 -0.96566 1.15762 -3.11276 0.00062 3.12742 -3.10257 0.02424 -3.12074 0.03061 -0.01422 3.13713 3.12992 -1.05934 1.03596 1.03340 3.12733 -1.06056 -1.02453 1.06939 -3.11849 3.11130 -0.02408 -0.01662 3.13119 -0.00330 -3.14044 3.12849 -0.00865 3.14135 -0.00205 -0.00649 3.13329 -3.13169 0.01173 0.00544 -3.13432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000033 0.043162 0.010585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.385923e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.6914026968 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460448479 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.371249 0.000000 4.584131 6.672615 0.000000 2.957364 6.850592 2.249019 0.000000 3.364982 6.818059 3.683989 2.986185 0.000000 3.499584 6.113425 4.509538 4.011079 1.360637 0.000000 3.673335 7.760354 5.738514 4.431219 2.189343 2.258214 0.000000 3.272995 6.104861 1.421897 1.408936 2.509053 3.323971 4.443036 0.000000 4.879277 7.205499 1.457841 2.337058 4.734406 5.654358 6.576569 2.334472 0.000000 3.764925 7.038220 2.345318 1.434857 4.373507 5.319070 5.840604 2.259966 1.537032 0.000000 3.885315 6.831045 2.357983 2.402550 1.450790 2.457251 3.602582 1.537217 3.549834 3.579868 0.000000 2.787028 4.565532 2.429694 2.467799 3.052957 3.256054 4.747633 1.542821 3.196681 3.015467 2.566873 0.000000 5.634444 6.875756 2.461244 3.611761 5.922596 6.641444 7.800385 3.418083 1.520558 2.568605 4.744945 3.714891 0.000000 6.905570 7.487926 3.019256 4.778584 6.673468 7.342472 8.720064 4.288189 2.544748 3.931667 5.343715 4.615267 1.528285 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8.816958 9.925636 6.351308 5.012926 6.880627 4.173785 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2768106 0.2618816 0.1635786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.02D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.68D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94215661406 -1777.94215661 1 1.772227900546e+03 -8.294939178972e+03 2.690128140152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.26D+02 6.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.75D+01 1.18D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.41D-01 6.20D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.03D-03 4.07D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.49D-06 2.46D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.39D-08 1.04D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.13D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.78D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 686 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.943 -7.178 316.791 40.923 -7.703 240.101 308.378 -10.743 352.436 57.097 -8.608 283.162 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108020.300S Sun Jul 25 08:56:25 2021 -2.37309935e+00 -1.70797459e+00 -1.00782601e-02 2.82942643e+02 -7.17769627e+00 3.16791111e+02 4.09234337e+01 -7.70345292e+00 2.40100582e+02 -9.9671 -0.0007 0.0011 0.0018 6.5417 10.2592 21.5485 29.0413 41.5263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1936 28.8977 41.4752 61.0925 75.1813 83.3810 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305.319329|17.6255423|295.8889285|10.9601024|-39.1055838|238.6260788 0.000091127 -0.000048521 0.000021436 -0.000003928 0.000018847 0.000029644 -0.000099238 0.000089371 0.000035419 -0.000021188 0.000090799 0.000064848 -0.000029792 0.000037103 -0.000084159 -0.000040639 -0.000020137 0.000060731 -0.000005523 0.000027209 -0.000003013 0.000044193 -0.000088703 -0.000103478 0.000021613 0.000030572 -0.000087389 0.000006601 0.000021488 -0.000043902 -0.000108923 -0.000010550 0.000096238 0.000016531 -0.000026751 -0.000070101 -0.000022496 0.000016488 0.000041283 0.000025546 -0.000001161 -0.000022613 0.000000323 0.000066065 0.000013567 -0.000000834 -0.000060222 -0.000025391 -0.000064025 -0.000018644 -0.000020385 -0.000007149 -0.000005291 0.000041722 0.000014060 0.000077447 -0.000043387 0.000011899 -0.000005992 0.000010778 0.000078582 -0.000048013 -0.000010316 0.000006105 0.000000814 0.000019660 0.000036832 -0.000026087 0.000005832 -0.000004591 0.000001061 -0.000015333 0.000038558 0.000040732 0.000040020 0.000042289 -0.000104922 0.000065212 -0.000007763 0.000008448 -0.000020836 0.000006683 -0.000033909 0.000002712 -0.000016540 -0.000004053 0.000005569 0.000006043 -0.000001816 0.000017830 0.000008527 -0.000000452 -0.000003767 -0.000018697 0.000007487 0.000024878 -0.000017080 0.000009455 -0.000037749 0.000010387 -0.000035674 -0.000010701 0.000008213 0.000000776 -0.000000872 -0.000005704 -0.000003264 0.000006017 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.6914026968 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460448479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.371249 0.000000 4.584131 6.672615 0.000000 2.957364 6.850592 2.249019 0.000000 3.364982 6.818059 3.683989 2.986185 0.000000 3.499584 6.113425 4.509538 4.011079 1.360637 0.000000 3.673335 7.760354 5.738514 4.431219 2.189343 2.258214 0.000000 3.272995 6.104861 1.421897 1.408936 2.509053 3.323971 4.443036 0.000000 4.879277 7.205499 1.457841 2.337058 4.734406 5.654358 6.576569 2.334472 0.000000 3.764925 7.038220 2.345318 1.434857 4.373507 5.319070 5.840604 2.259966 1.537032 0.000000 3.885315 6.831045 2.357983 2.402550 1.450790 2.457251 3.602582 1.537217 3.549834 3.579868 0.000000 2.787028 4.565532 2.429694 2.467799 3.052957 3.256054 4.747633 1.542821 3.196681 3.015467 2.566873 0.000000 5.634444 6.875756 2.461244 3.611761 5.922596 6.641444 7.800385 3.418083 1.520558 2.568605 4.744945 3.714891 0.000000 6.905570 7.487926 3.019256 4.778584 6.673468 7.342472 8.720064 4.288189 2.544748 3.931667 5.343715 4.615267 1.528285 0.000000 1.762980 4.017101 3.725979 3.014794 3.393402 3.312690 4.483969 2.619836 4.244037 3.610208 3.467552 1.399961 4.701323 5.782136 0.000000 4.051648 4.013668 2.751804 3.667334 4.022410 3.990030 5.843613 2.513903 3.622145 3.929770 3.343331 1.400587 3.687707 4.205065 2.387647 0.000000 2.672929 2.719742 4.829705 4.379433 4.529888 4.100134 5.408784 3.893350 5.326755 4.794830 4.682157 2.441363 5.472566 6.457288 1.395319 2.769656 0.000000 4.544822 2.731167 4.115850 4.858758 5.019304 4.665770 6.588591 3.822101 4.842899 5.047153 4.585325 2.446709 4.626386 5.079468 2.785620 1.388365 2.420037 0.000000 3.475814 7.746706 4.610410 3.343195 1.345989 2.211219 1.324100 3.405959 5.418013 4.773020 2.520492 4.062590 6.728760 7.614347 4.120431 5.206622 5.282722 6.173146 0.000000 3.977319 1.762286 4.966066 5.123526 5.214246 4.698915 6.383322 4.342829 5.557949 5.387028 5.121867 2.803298 5.424173 6.139106 2.396859 2.385009 1.386626 1.389225 6.187381 0.000000 3.634868 6.767228 5.616342 4.691634 2.094365 1.320919 1.362153 4.328271 6.630438 6.060637 3.491936 4.276577 7.689249 8.509468 3.989048 5.154108 4.686702 5.717745 2.101813 5.498277 0.000000 5.707406 8.278799 2.050932 2.894793 5.194706 6.256656 7.011178 3.047190 1.093762 2.182102 3.948143 4.162133 2.161393 2.764211 5.231719 4.585448 6.375233 5.851379 5.763248 6.620723 7.200368 0.000000 3.448338 6.333163 2.954290 2.084802 4.826037 5.560906 6.171963 2.721746 2.190803 1.096147 4.186811 2.892479 2.625371 4.125839 3.196185 3.746650 4.183706 4.630601 5.265035 4.791838 6.269867 3.040977 0.000000 4.338350 8.024227 3.212181 2.052038 4.996895 6.059805 6.241473 3.174133 2.210791 1.088773 4.289936 4.055092 3.214203 4.533435 4.519993 5.017301 5.715435 6.124945 5.149628 6.402443 6.666743 2.394990 1.785918 0.000000 4.617544 6.664382 2.573184 3.328130 2.069877 2.589225 4.211468 2.152109 3.977923 4.326584 1.088933 2.809841 4.964635 5.290923 3.856679 3.127605 4.868717 4.300883 3.310953 5.033436 3.807140 4.382713 4.864887 5.131303 0.000000 4.584088 7.879899 2.563630 2.566804 2.072977 3.290994 3.938631 2.133605 3.563230 3.665140 1.089505 3.482021 4.927891 5.459103 4.396368 4.256789 5.678946 5.565312 2.690946 6.151739 4.133950 3.654576 4.492484 4.150803 1.778201 0.000000 6.059656 7.505607 3.382117 4.081060 6.697085 7.478821 8.441174 4.213102 2.123993 2.777023 5.588119 4.529810 1.096895 2.165432 5.331754 4.637224 6.080419 5.481490 7.364314 6.131487 8.440890 2.504689 2.716563 3.105255 5.928723 5.685345 0.000000 5.126305 5.830173 2.700169 3.669295 5.791813 6.317425 7.608806 3.333311 2.137942 2.770192 4.757957 3.159096 1.094842 2.169027 4.005414 2.995805 4.582103 3.730290 6.666365 4.448889 7.359885 3.053299 2.445232 3.606422 4.931568 5.170209 1.761520 0.000000 7.563468 7.527782 4.008441 5.678485 7.596502 8.167731 9.625553 5.188748 3.491335 4.736548 6.309395 5.281285 2.173911 1.093700 6.347350 4.703200 6.835087 5.328966 8.568873 6.371866 9.344559 3.771794 4.733062 5.324858 6.208348 6.502304 2.510271 2.509917 0.000000 6.821767 7.118188 2.722993 4.794627 6.212125 6.776543 8.340085 4.006910 2.817749 4.249741 4.859460 4.277754 2.175712 1.093577 5.555192 3.666283 6.197433 4.560973 7.273602 5.761567 8.011166 3.114721 4.498884 4.997368 4.608334 5.054083 3.079892 2.530514 1.768107 0.000000 7.550873 8.546957 3.409587 5.120937 7.072074 7.878823 9.112853 4.770978 2.811869 4.255597 5.684241 5.375646 2.177540 1.095031 6.579602 5.102555 7.377281 6.082245 7.925514 7.144575 9.021987 2.585027 4.651258 4.648481 5.673745 5.589855 2.521657 3.083438 1.769020 1.768700 0.000000 4.921607 4.863985 2.365340 3.923643 4.324470 4.448667 6.347744 2.655570 3.365124 4.081788 3.344539 2.138844 3.369827 3.527405 3.367710 1.081677 3.851317 2.133144 5.569884 3.363940 5.708835 4.186931 4.103532 5.139373 2.923894 4.100201 4.426702 2.901523 4.078912 2.799754 4.369276 0.000000 2.768763 2.860682 5.798707 5.055013 5.132563 4.614456 5.608977 4.769960 6.203175 5.484581 5.500208 3.416999 6.363584 7.432407 2.153041 3.851140 1.081492 3.400916 5.686540 2.151211 4.929060 7.241977 4.796605 6.303071 5.768882 6.472600 6.868294 5.464189 7.778196 7.233547 8.346904 4.932804 0.000000 5.626761 2.881851 4.720180 5.780270 5.885968 5.486751 7.523362 4.666256 5.452772 5.872189 5.353327 3.423924 5.031024 5.196531 3.867922 2.152752 3.402309 1.082321 7.102971 2.155838 6.584301 6.407892 5.476829 6.951862 4.902530 6.294632 5.904659 4.156624 5.287449 4.588382 6.221369 2.464545 4.297640 0.000000 3.903232 8.528078 4.651303 3.195360 2.131713 3.237333 2.154320 3.597330 5.253838 4.545859 2.842989 4.545153 6.672185 7.590154 4.699069 5.751429 5.968120 6.833420 1.078639 6.906844 3.160102 5.430240 5.179705 4.707579 3.773427 2.623492 7.201258 6.760195 8.588052 7.359460 7.773365 6.026121 6.381371 7.771162 0.000000 4.195970 6.731458 6.540058 5.663502 3.135446 2.101093 2.155237 5.254283 7.572520 6.990670 4.480105 4.976945 8.542752 9.351775 4.514909 5.726518 4.930778 6.067581 3.143788 5.695083 1.079418 8.198508 7.098101 7.627311 4.666055 5.175777 9.306261 8.122475 10.133736 8.816958 9.925636 6.351308 5.012926 6.880627 4.173785 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2768106 0.2618816 0.1635786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.02D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.68D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94215661406 -1777.94215661400 0.000000000063 -1777.94215661 2 1.772227900276e+03 -8.294939171996e+03 2.690128133445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1673.900S Sun Jul 25 08:58:15 2021 GINC-DUBNIO PAULAPLA 25-Jul-2021 0 Wavefunction etaconazole_RR CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9421566 RMSD=7.649e-09 Dipole=-2.5403814,1.447529,-0.0019966 Quadrupole=7.3552688,-9.2437903,1.8885215,2.4497218,-2.3937181,1.5679857 PG=C01 [X(C14H15Cl2N3O2)] 0 1.0417729539 -1.1359375203 1.8634606692 0 3.5361083507 3.2341807052 -0.0155488728 0 -2.4020975812 0.2944499852 -0.8026241817 0 -1.7518423302 -1.0238484536 0.8995343009 0 -0.0116081893 -2.4996629743 -1.0268241277 0 1.2604075118 -2.2570225554 -1.4444773826 0 1.1750100282 -4.1553197756 -0.2243530557 0 -1.3064163961 -0.4709710849 -0.3174387597 0 -3.2062053413 0.7170953112 0.3375871132 0 -2.528258582 0.0098812378 1.5219444899 0 -1.1050124879 -1.5995461589 -1.3415440493 0 -0.0621159223 0.4278751597 -0.1622355188 0 -3.2499487204 2.2324376834 0.4555779749 0 -3.9091280975 2.9100706227 -0.7452350034 0 0.9895627021 0.2201951587 0.7381707188 0 0.050170837 1.5222721287 -1.0290296071 0 2.0888272653 1.0778653187 0.7923373392 0 1.1365085358 2.3865259901 -1.0068496999 0 -0.0390545689 -3.632307887 -0.3001537491 0 2.146855086 2.1519961666 -0.0826523489 0 1.931805236 -3.2752107018 -0.9371859544 0 -4.2098385286 0.3176886974 0.165805183 0 -1.8741469281 0.6924388785 2.0767335899 0 -3.2301621673 -0.4624125805 2.2072885862 0 -0.915081251 -1.158493516 -2.3188737826 0 -2.028902607 -2.1758795897 -1.3774248193 0 -3.8006352999 2.4737670648 1.3730108835 0 -2.2278893221 2.6012404158 0.5899570394 0 -3.92866874 3.9962556158 -0.618746526 0 -3.3660514346 2.6894163752 -1.6684305989 0 -4.9415564523 2.5685140967 -0.8737811247 0 -0.7470698561 1.7021123129 -1.7376122585 0 2.8836061529 0.8998377598 1.5038544516 0 1.1910560622 3.2237683005 -1.6905671594 0 -0.9440026864 -4.0206474703 0.1399861756 0 2.994418154 -3.3890231802 -1.0889864494 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2054.6914026968 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460448479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.371249 0.000000 4.584131 6.672615 0.000000 2.957364 6.850592 2.249019 0.000000 3.364982 6.818059 3.683989 2.986185 0.000000 3.499584 6.113425 4.509538 4.011079 1.360637 0.000000 3.673335 7.760354 5.738514 4.431219 2.189343 2.258214 0.000000 3.272995 6.104861 1.421897 1.408936 2.509053 3.323971 4.443036 0.000000 4.879277 7.205499 1.457841 2.337058 4.734406 5.654358 6.576569 2.334472 0.000000 3.764925 7.038220 2.345318 1.434857 4.373507 5.319070 5.840604 2.259966 1.537032 0.000000 3.885315 6.831045 2.357983 2.402550 1.450790 2.457251 3.602582 1.537217 3.549834 3.579868 0.000000 2.787028 4.565532 2.429694 2.467799 3.052957 3.256054 4.747633 1.542821 3.196681 3.015467 2.566873 0.000000 5.634444 6.875756 2.461244 3.611761 5.922596 6.641444 7.800385 3.418083 1.520558 2.568605 4.744945 3.714891 0.000000 6.905570 7.487926 3.019256 4.778584 6.673468 7.342472 8.720064 4.288189 2.544748 3.931667 5.343715 4.615267 1.528285 0.000000 1.762980 4.017101 3.725979 3.014794 3.393402 3.312690 4.483969 2.619836 4.244037 3.610208 3.467552 1.399961 4.701323 5.782136 0.000000 4.051648 4.013668 2.751804 3.667334 4.022410 3.990030 5.843613 2.513903 3.622145 3.929770 3.343331 1.400587 3.687707 4.205065 2.387647 0.000000 2.672929 2.719742 4.829705 4.379433 4.529888 4.100134 5.408784 3.893350 5.326755 4.794830 4.682157 2.441363 5.472566 6.457288 1.395319 2.769656 0.000000 4.544822 2.731167 4.115850 4.858758 5.019304 4.665770 6.588591 3.822101 4.842899 5.047153 4.585325 2.446709 4.626386 5.079468 2.785620 1.388365 2.420037 0.000000 3.475814 7.746706 4.610410 3.343195 1.345989 2.211219 1.324100 3.405959 5.418013 4.773020 2.520492 4.062590 6.728760 7.614347 4.120431 5.206622 5.282722 6.173146 0.000000 3.977319 1.762286 4.966066 5.123526 5.214246 4.698915 6.383322 4.342829 5.557949 5.387028 5.121867 2.803298 5.424173 6.139106 2.396859 2.385009 1.386626 1.389225 6.187381 0.000000 3.634868 6.767228 5.616342 4.691634 2.094365 1.320919 1.362153 4.328271 6.630438 6.060637 3.491936 4.276577 7.689249 8.509468 3.989048 5.154108 4.686702 5.717745 2.101813 5.498277 0.000000 5.707406 8.278799 2.050932 2.894793 5.194706 6.256656 7.011178 3.047190 1.093762 2.182102 3.948143 4.162133 2.161393 2.764211 5.231719 4.585448 6.375233 5.851379 5.763248 6.620723 7.200368 0.000000 3.448338 6.333163 2.954290 2.084802 4.826037 5.560906 6.171963 2.721746 2.190803 1.096147 4.186811 2.892479 2.625371 4.125839 3.196185 3.746650 4.183706 4.630601 5.265035 4.791838 6.269867 3.040977 0.000000 4.338350 8.024227 3.212181 2.052038 4.996895 6.059805 6.241473 3.174133 2.210791 1.088773 4.289936 4.055092 3.214203 4.533435 4.519993 5.017301 5.715435 6.124945 5.149628 6.402443 6.666743 2.394990 1.785918 0.000000 4.617544 6.664382 2.573184 3.328130 2.069877 2.589225 4.211468 2.152109 3.977923 4.326584 1.088933 2.809841 4.964635 5.290923 3.856679 3.127605 4.868717 4.300883 3.310953 5.033436 3.807140 4.382713 4.864887 5.131303 0.000000 4.584088 7.879899 2.563630 2.566804 2.072977 3.290994 3.938631 2.133605 3.563230 3.665140 1.089505 3.482021 4.927891 5.459103 4.396368 4.256789 5.678946 5.565312 2.690946 6.151739 4.133950 3.654576 4.492484 4.150803 1.778201 0.000000 6.059656 7.505607 3.382117 4.081060 6.697085 7.478821 8.441174 4.213102 2.123993 2.777023 5.588119 4.529810 1.096895 2.165432 5.331754 4.637224 6.080419 5.481490 7.364314 6.131487 8.440890 2.504689 2.716563 3.105255 5.928723 5.685345 0.000000 5.126305 5.830173 2.700169 3.669295 5.791813 6.317425 7.608806 3.333311 2.137942 2.770192 4.757957 3.159096 1.094842 2.169027 4.005414 2.995805 4.582103 3.730290 6.666365 4.448889 7.359885 3.053299 2.445232 3.606422 4.931568 5.170209 1.761520 0.000000 7.563468 7.527782 4.008441 5.678485 7.596502 8.167731 9.625553 5.188748 3.491335 4.736548 6.309395 5.281285 2.173911 1.093700 6.347350 4.703200 6.835087 5.328966 8.568873 6.371866 9.344559 3.771794 4.733062 5.324858 6.208348 6.502304 2.510271 2.509917 0.000000 6.821767 7.118188 2.722993 4.794627 6.212125 6.776543 8.340085 4.006910 2.817749 4.249741 4.859460 4.277754 2.175712 1.093577 5.555192 3.666283 6.197433 4.560973 7.273602 5.761567 8.011166 3.114721 4.498884 4.997368 4.608334 5.054083 3.079892 2.530514 1.768107 0.000000 7.550873 8.546957 3.409587 5.120937 7.072074 7.878823 9.112853 4.770978 2.811869 4.255597 5.684241 5.375646 2.177540 1.095031 6.579602 5.102555 7.377281 6.082245 7.925514 7.144575 9.021987 2.585027 4.651258 4.648481 5.673745 5.589855 2.521657 3.083438 1.769020 1.768700 0.000000 4.921607 4.863985 2.365340 3.923643 4.324470 4.448667 6.347744 2.655570 3.365124 4.081788 3.344539 2.138844 3.369827 3.527405 3.367710 1.081677 3.851317 2.133144 5.569884 3.363940 5.708835 4.186931 4.103532 5.139373 2.923894 4.100201 4.426702 2.901523 4.078912 2.799754 4.369276 0.000000 2.768763 2.860682 5.798707 5.055013 5.132563 4.614456 5.608977 4.769960 6.203175 5.484581 5.500208 3.416999 6.363584 7.432407 2.153041 3.851140 1.081492 3.400916 5.686540 2.151211 4.929060 7.241977 4.796605 6.303071 5.768882 6.472600 6.868294 5.464189 7.778196 7.233547 8.346904 4.932804 0.000000 5.626761 2.881851 4.720180 5.780270 5.885968 5.486751 7.523362 4.666256 5.452772 5.872189 5.353327 3.423924 5.031024 5.196531 3.867922 2.152752 3.402309 1.082321 7.102971 2.155838 6.584301 6.407892 5.476829 6.951862 4.902530 6.294632 5.904659 4.156624 5.287449 4.588382 6.221369 2.464545 4.297640 0.000000 3.903232 8.528078 4.651303 3.195360 2.131713 3.237333 2.154320 3.597330 5.253838 4.545859 2.842989 4.545153 6.672185 7.590154 4.699069 5.751429 5.968120 6.833420 1.078639 6.906844 3.160102 5.430240 5.179705 4.707579 3.773427 2.623492 7.201258 6.760195 8.588052 7.359460 7.773365 6.026121 6.381371 7.771162 0.000000 4.195970 6.731458 6.540058 5.663502 3.135446 2.101093 2.155237 5.254283 7.572520 6.990670 4.480105 4.976945 8.542752 9.351775 4.514909 5.726518 4.930778 6.067581 3.143788 5.695083 1.079418 8.198508 7.098101 7.627311 4.666055 5.175777 9.306261 8.122475 10.133736 8.816958 9.925636 6.351308 5.012926 6.880627 4.173785 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2768106 0.2618816 0.1635786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.02D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.68D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94215661407 -1777.94215661407 -0.000000000004 -1777.94215661 2 1.772227900276e+03 -8.294939171996e+03 2.690128133445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 4.9678 249.57 0.0063 0.000 84 86 -0.32949 84 87 -0.26367 85 86 -0.39492 85 87 0.39617 -1777.75959263 2 Singlet-A 5.4396 227.93 0.0913 0.000 83 86 0.14158 84 86 -0.24494 84 87 0.18128 85 86 0.48314 85 87 0.38039 3 Singlet-A 5.6102 221.00 0.0064 0.000 81 86 -0.20925 83 86 0.61829 84 86 0.22137 84 87 -0.13192 4 Singlet-A 5.7341 216.22 0.0446 0.000 81 87 -0.14050 83 87 0.58949 84 86 0.10723 84 87 0.17432 85 86 -0.11581 85 87 0.11758 85 88 -0.15115 85 89 -0.15489 5 Singlet-A 5.7606 215.23 0.0024 0.000 83 87 0.19707 85 88 0.37744 85 89 0.53630 6 Singlet-A 5.8494 211.96 0.0118 0.000 81 86 0.10979 82 86 0.65972 82 87 0.10883 84 87 0.11885 7 Singlet-A 5.8962 210.28 0.1828 0.000 81 86 0.45369 82 87 0.13647 83 86 0.18429 83 87 0.23919 84 86 -0.21783 84 87 -0.19839 85 87 -0.24772 8 Singlet-A 5.9452 208.55 0.1267 0.000 81 86 0.14323 81 87 0.40058 83 86 -0.12954 83 87 0.10670 84 86 0.31523 84 87 -0.31374 85 86 0.11780 85 87 0.23329 9 Singlet-A 5.9783 207.39 0.0562 0.000 80 88 0.10547 81 86 -0.29551 82 87 0.22503 85 88 0.44989 85 89 -0.32874 10 Singlet-A 5.9907 206.96 0.0130 0.000 81 86 -0.12059 81 87 0.21421 82 86 -0.11964 82 87 0.55027 84 87 0.10865 85 88 -0.21560 85 89 0.17258 PT47839.100S Sun Jul 25 09:48:17 2021 GINC-DUBNIO PAULAPLA 25-Jul-2021 0 Electronic spectrum etaconazole_RR CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9421566 RMSD=7.647e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.0417729539 -1.1359375203 1.8634606692 0 3.5361083507 3.2341807052 -0.0155488728 0 -2.4020975812 0.2944499852 -0.8026241817 0 -1.7518423302 -1.0238484536 0.8995343009 0 -0.0116081893 -2.4996629743 -1.0268241277 0 1.2604075118 -2.2570225554 -1.4444773826 0 1.1750100282 -4.1553197756 -0.2243530557 0 -1.3064163961 -0.4709710849 -0.3174387597 0 -3.2062053413 0.7170953112 0.3375871132 0 -2.528258582 0.0098812378 1.5219444899 0 -1.1050124879 -1.5995461589 -1.3415440493 0 -0.0621159223 0.4278751597 -0.1622355188 0 -3.2499487204 2.2324376834 0.4555779749 0 -3.9091280975 2.9100706227 -0.7452350034 0 0.9895627021 0.2201951587 0.7381707188 0 0.050170837 1.5222721287 -1.0290296071 0 2.0888272653 1.0778653187 0.7923373392 0 1.1365085358 2.3865259901 -1.0068496999 0 -0.0390545689 -3.632307887 -0.3001537491 0 2.146855086 2.1519961666 -0.0826523489 0 1.931805236 -3.2752107018 -0.9371859544 0 -4.2098385286 0.3176886974 0.165805183 0 -1.8741469281 0.6924388785 2.0767335899 0 -3.2301621673 -0.4624125805 2.2072885862 0 -0.915081251 -1.158493516 -2.3188737826 0 -2.028902607 -2.1758795897 -1.3774248193 0 -3.8006352999 2.4737670648 1.3730108835 0 -2.2278893221 2.6012404158 0.5899570394 0 -3.92866874 3.9962556158 -0.618746526 0 -3.3660514346 2.6894163752 -1.6684305989 0 -4.9415564523 2.5685140967 -0.8737811247 0 -0.7470698561 1.7021123129 -1.7376122585 0 2.8836061529 0.8998377598 1.5038544516 0 1.1910560622 3.2237683005 -1.6905671594 0 -0.9440026864 -4.0206474703 0.1399861756 0 2.994418154 -3.3890231802 -1.0889864494 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF10 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2054.6914026968 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460448479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.371249 0.000000 4.584131 6.672615 0.000000 2.957364 6.850592 2.249019 0.000000 3.364982 6.818059 3.683989 2.986185 0.000000 3.499584 6.113425 4.509538 4.011079 1.360637 0.000000 3.673335 7.760354 5.738514 4.431219 2.189343 2.258214 0.000000 3.272995 6.104861 1.421897 1.408936 2.509053 3.323971 4.443036 0.000000 4.879277 7.205499 1.457841 2.337058 4.734406 5.654358 6.576569 2.334472 0.000000 3.764925 7.038220 2.345318 1.434857 4.373507 5.319070 5.840604 2.259966 1.537032 0.000000 3.885315 6.831045 2.357983 2.402550 1.450790 2.457251 3.602582 1.537217 3.549834 3.579868 0.000000 2.787028 4.565532 2.429694 2.467799 3.052957 3.256054 4.747633 1.542821 3.196681 3.015467 2.566873 0.000000 5.634444 6.875756 2.461244 3.611761 5.922596 6.641444 7.800385 3.418083 1.520558 2.568605 4.744945 3.714891 0.000000 6.905570 7.487926 3.019256 4.778584 6.673468 7.342472 8.720064 4.288189 2.544748 3.931667 5.343715 4.615267 1.528285 0.000000 1.762980 4.017101 3.725979 3.014794 3.393402 3.312690 4.483969 2.619836 4.244037 3.610208 3.467552 1.399961 4.701323 5.782136 0.000000 4.051648 4.013668 2.751804 3.667334 4.022410 3.990030 5.843613 2.513903 3.622145 3.929770 3.343331 1.400587 3.687707 4.205065 2.387647 0.000000 2.672929 2.719742 4.829705 4.379433 4.529888 4.100134 5.408784 3.893350 5.326755 4.794830 4.682157 2.441363 5.472566 6.457288 1.395319 2.769656 0.000000 4.544822 2.731167 4.115850 4.858758 5.019304 4.665770 6.588591 3.822101 4.842899 5.047153 4.585325 2.446709 4.626386 5.079468 2.785620 1.388365 2.420037 0.000000 3.475814 7.746706 4.610410 3.343195 1.345989 2.211219 1.324100 3.405959 5.418013 4.773020 2.520492 4.062590 6.728760 7.614347 4.120431 5.206622 5.282722 6.173146 0.000000 3.977319 1.762286 4.966066 5.123526 5.214246 4.698915 6.383322 4.342829 5.557949 5.387028 5.121867 2.803298 5.424173 6.139106 2.396859 2.385009 1.386626 1.389225 6.187381 0.000000 3.634868 6.767228 5.616342 4.691634 2.094365 1.320919 1.362153 4.328271 6.630438 6.060637 3.491936 4.276577 7.689249 8.509468 3.989048 5.154108 4.686702 5.717745 2.101813 5.498277 0.000000 5.707406 8.278799 2.050932 2.894793 5.194706 6.256656 7.011178 3.047190 1.093762 2.182102 3.948143 4.162133 2.161393 2.764211 5.231719 4.585448 6.375233 5.851379 5.763248 6.620723 7.200368 0.000000 3.448338 6.333163 2.954290 2.084802 4.826037 5.560906 6.171963 2.721746 2.190803 1.096147 4.186811 2.892479 2.625371 4.125839 3.196185 3.746650 4.183706 4.630601 5.265035 4.791838 6.269867 3.040977 0.000000 4.338350 8.024227 3.212181 2.052038 4.996895 6.059805 6.241473 3.174133 2.210791 1.088773 4.289936 4.055092 3.214203 4.533435 4.519993 5.017301 5.715435 6.124945 5.149628 6.402443 6.666743 2.394990 1.785918 0.000000 4.617544 6.664382 2.573184 3.328130 2.069877 2.589225 4.211468 2.152109 3.977923 4.326584 1.088933 2.809841 4.964635 5.290923 3.856679 3.127605 4.868717 4.300883 3.310953 5.033436 3.807140 4.382713 4.864887 5.131303 0.000000 4.584088 7.879899 2.563630 2.566804 2.072977 3.290994 3.938631 2.133605 3.563230 3.665140 1.089505 3.482021 4.927891 5.459103 4.396368 4.256789 5.678946 5.565312 2.690946 6.151739 4.133950 3.654576 4.492484 4.150803 1.778201 0.000000 6.059656 7.505607 3.382117 4.081060 6.697085 7.478821 8.441174 4.213102 2.123993 2.777023 5.588119 4.529810 1.096895 2.165432 5.331754 4.637224 6.080419 5.481490 7.364314 6.131487 8.440890 2.504689 2.716563 3.105255 5.928723 5.685345 0.000000 5.126305 5.830173 2.700169 3.669295 5.791813 6.317425 7.608806 3.333311 2.137942 2.770192 4.757957 3.159096 1.094842 2.169027 4.005414 2.995805 4.582103 3.730290 6.666365 4.448889 7.359885 3.053299 2.445232 3.606422 4.931568 5.170209 1.761520 0.000000 7.563468 7.527782 4.008441 5.678485 7.596502 8.167731 9.625553 5.188748 3.491335 4.736548 6.309395 5.281285 2.173911 1.093700 6.347350 4.703200 6.835087 5.328966 8.568873 6.371866 9.344559 3.771794 4.733062 5.324858 6.208348 6.502304 2.510271 2.509917 0.000000 6.821767 7.118188 2.722993 4.794627 6.212125 6.776543 8.340085 4.006910 2.817749 4.249741 4.859460 4.277754 2.175712 1.093577 5.555192 3.666283 6.197433 4.560973 7.273602 5.761567 8.011166 3.114721 4.498884 4.997368 4.608334 5.054083 3.079892 2.530514 1.768107 0.000000 7.550873 8.546957 3.409587 5.120937 7.072074 7.878823 9.112853 4.770978 2.811869 4.255597 5.684241 5.375646 2.177540 1.095031 6.579602 5.102555 7.377281 6.082245 7.925514 7.144575 9.021987 2.585027 4.651258 4.648481 5.673745 5.589855 2.521657 3.083438 1.769020 1.768700 0.000000 4.921607 4.863985 2.365340 3.923643 4.324470 4.448667 6.347744 2.655570 3.365124 4.081788 3.344539 2.138844 3.369827 3.527405 3.367710 1.081677 3.851317 2.133144 5.569884 3.363940 5.708835 4.186931 4.103532 5.139373 2.923894 4.100201 4.426702 2.901523 4.078912 2.799754 4.369276 0.000000 2.768763 2.860682 5.798707 5.055013 5.132563 4.614456 5.608977 4.769960 6.203175 5.484581 5.500208 3.416999 6.363584 7.432407 2.153041 3.851140 1.081492 3.400916 5.686540 2.151211 4.929060 7.241977 4.796605 6.303071 5.768882 6.472600 6.868294 5.464189 7.778196 7.233547 8.346904 4.932804 0.000000 5.626761 2.881851 4.720180 5.780270 5.885968 5.486751 7.523362 4.666256 5.452772 5.872189 5.353327 3.423924 5.031024 5.196531 3.867922 2.152752 3.402309 1.082321 7.102971 2.155838 6.584301 6.407892 5.476829 6.951862 4.902530 6.294632 5.904659 4.156624 5.287449 4.588382 6.221369 2.464545 4.297640 0.000000 3.903232 8.528078 4.651303 3.195360 2.131713 3.237333 2.154320 3.597330 5.253838 4.545859 2.842989 4.545153 6.672185 7.590154 4.699069 5.751429 5.968120 6.833420 1.078639 6.906844 3.160102 5.430240 5.179705 4.707579 3.773427 2.623492 7.201258 6.760195 8.588052 7.359460 7.773365 6.026121 6.381371 7.771162 0.000000 4.195970 6.731458 6.540058 5.663502 3.135446 2.101093 2.155237 5.254283 7.572520 6.990670 4.480105 4.976945 8.542752 9.351775 4.514909 5.726518 4.930778 6.067581 3.143788 5.695083 1.079418 8.198508 7.098101 7.627311 4.666055 5.175777 9.306261 8.122475 10.133736 8.816958 9.925636 6.351308 5.012926 6.880627 4.173785 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2768106 0.2618816 0.1635786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.01D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.75D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1086 1086 1086 1086 1086 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94622944169 -1778.01021274162 -0.063983299938 -1778.01009268735 0.000120054274 -1778.01066729457 -0.000574607220 -1778.01071070525 -0.000043410683 -1778.01071593268 -0.000005227427 -1778.01071669530 -0.000000762624 -1778.01071674035 -0.000000045049 -1778.01071674635 -0.000000005997 -1778.01071674661 -0.000000000257 -1778.01071674707 -0.000000000463 -1778.01071674666 0.000000000412 -1778.01071674696 -0.000000000304 -1778.01071675 13 1.771916679002e+03 -8.295042084134e+03 2.690473706725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT51033.600S Sun Jul 25 10:41:34 2021 GINC-DUBNIO PAULAPLA 25-Jul-2021 0 Single Point etaconazole_RR CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0107167 RMSD=2.272e-09 Dipole=-2.522868,1.3974004,-0.0209785 Quadrupole=7.1191935,-9.0421025,1.922909,2.4157514,-2.3307765,1.5296288 PG=C01 [X(C14H15Cl2N3O2)] 0 1.0417729539 -1.1359375203 1.8634606692 0 3.5361083507 3.2341807052 -0.0155488728 0 -2.4020975812 0.2944499852 -0.8026241817 0 -1.7518423302 -1.0238484536 0.8995343009 0 -0.0116081893 -2.4996629743 -1.0268241277 0 1.2604075118 -2.2570225554 -1.4444773826 0 1.1750100282 -4.1553197756 -0.2243530557 0 -1.3064163961 -0.4709710849 -0.3174387597 0 -3.2062053413 0.7170953112 0.3375871132 0 -2.528258582 0.0098812378 1.5219444899 0 -1.1050124879 -1.5995461589 -1.3415440493 0 -0.0621159223 0.4278751597 -0.1622355188 0 -3.2499487204 2.2324376834 0.4555779749 0 -3.9091280975 2.9100706227 -0.7452350034 0 0.9895627021 0.2201951587 0.7381707188 0 0.050170837 1.5222721287 -1.0290296071 0 2.0888272653 1.0778653187 0.7923373392 0 1.1365085358 2.3865259901 -1.0068496999 0 -0.0390545689 -3.632307887 -0.3001537491 0 2.146855086 2.1519961666 -0.0826523489 0 1.931805236 -3.2752107018 -0.9371859544 0 -4.2098385286 0.3176886974 0.165805183 0 -1.8741469281 0.6924388785 2.0767335899 0 -3.2301621673 -0.4624125805 2.2072885862 0 -0.915081251 -1.158493516 -2.3188737826 0 -2.028902607 -2.1758795897 -1.3774248193 0 -3.8006352999 2.4737670648 1.3730108835 0 -2.2278893221 2.6012404158 0.5899570394 0 -3.92866874 3.9962556158 -0.618746526 0 -3.3660514346 2.6894163752 -1.6684305989 0 -4.9415564523 2.5685140967 -0.8737811247 0 -0.7470698561 1.7021123129 -1.7376122585 0 2.8836061529 0.8998377598 1.5038544516 0 1.1910560622 3.2237683005 -1.6905671594 0 -0.9440026864 -4.0206474703 0.1399861756 0 2.994418154 -3.3890231802 -1.0889864494