Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization tetraconazole CONF91 octanol EM64L-G16RevC.01 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2638246/Gau-13875.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2638246/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF91/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF91 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7356 1.7282 1.3602 1.3598 1.3514 1.3508 1.436 1.3296 1.3354 1.4423 1.335 1.3092 1.3116 1.3466 1.5362 1.5232 1.5083 1.0914 1.0891 1.09 1.0876 1.0919 1.3942 1.393 1.3862 1.3844 1.0822 1.5277 1.3834 1.0811 1.3839 1.0811 1.0789 1.0913 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.1344 121.4736 109.7282 128.7065 102.7327 102.6032 111.462 110.5696 104.3977 113.9511 106.9339 108.9861 113.8313 107.4855 108.466 109.3532 110.3541 107.0991 110.0593 105.8079 111.8861 113.0012 109.4164 106.6242 121.8518 121.4927 116.5705 120.4563 116.9688 122.5736 122.3689 120.0662 117.5649 105.0225 112.1138 108.0808 112.5856 108.2157 110.5486 118.6209 120.4876 120.8915 118.9286 120.1044 120.967 110.1367 123.0277 126.8332 119.1763 119.8918 120.9319 107.9261 108.7872 109.5514 108.9523 109.6276 111.9069 114.7977 121.804 123.3981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -103.3134 134.2941 18.5618 -63.2281 54.9387 176.1028 177.1574 0.3521 -76.6255 162.1109 46.6307 99.52 -21.7436 -137.2238 -0.4044 -179.8796 -176.9125 3.6123 -0.1968 179.6304 0.2609 179.7112 -0.0353 -179.8594 68.794 -170.9884 -53.4274 -59.0447 61.1729 178.7338 -176.1159 -55.8983 61.6627 178.9275 -63.0346 55.5968 -55.0765 62.9615 -178.4071 65.4127 -176.5494 -57.918 -86.676 89.8554 146.8601 -36.6086 27.5273 -155.9413 -1.9731 177.5951 -178.6663 0.9019 -177.3182 2.773 -0.6122 179.479 179.027 -0.9171 -0.5554 179.5005 -0.0111 -179.962 179.8999 -0.051 -65.9304 176.6462 55.254 -179.1644 63.4122 -57.9799 57.1141 -60.3093 178.2986 179.9547 -0.1183 -0.1014 179.8257 -179.6815 0.392 0.269 -179.6575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2369.2012466861 34 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= 588 RedAO= T EigKep= 1.14D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.15D-07 NBFU= 586 Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00386 0.00479 0.00516 0.00871 0.01135 0.01583 0.01629 0.01845 0.02225 0.02249 0.02278 0.02288 0.02299 0.02301 0.02329 0.02485 0.02634 0.02664 0.03294 0.03842 0.04417 0.04945 0.05130 0.05220 0.05365 0.05487 0.05863 0.05970 0.07610 0.08272 0.09007 0.09817 0.11528 0.13165 0.13815 0.15766 0.15971 0.16000 0.16002 0.16013 0.16136 0.17025 0.17745 0.18858 0.21093 0.21636 0.21947 0.22397 0.23232 0.23297 0.23882 0.24354 0.24387 0.24561 0.24821 0.24979 0.25012 0.25632 0.25910 0.27246 0.28885 0.29859 0.31452 0.31640 0.32313 0.33502 0.34418 0.34737 0.34834 0.34869 0.35079 0.35179 0.35555 0.35774 0.35852 0.35925 0.36134 0.36201 0.40376 0.43405 0.44109 0.46293 0.47215 0.47922 0.48345 0.49284 0.51207 0.52793 0.53754 0.54771 0.55600 0.56644 0.57496 0.61409 0.63363 -2.28991351e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34280 3.33043 2.60929 2.60903 2.57769 2.57745 2.76544 2.51550 2.56991 2.75329 2.54196 2.49914 2.50543 2.57145 2.92463 2.88944 2.86803 2.06044 2.05941 2.06191 2.05248 2.06054 2.64613 2.64624 2.63089 2.62672 2.04576 2.90815 2.62350 2.04387 2.62499 2.04512 2.03879 2.06113 2.03996 2.05820 2.12475 1.91095 2.24513 1.79405 1.79653 1.93925 1.94279 1.83174 1.98553 1.85800 1.89745 1.98569 1.86614 1.88524 1.90920 1.92523 1.88925 1.91658 1.83114 1.91715 1.98153 1.92595 1.88882 2.13342 2.11546 2.03318 2.10755 2.03338 2.14223 2.13688 2.08658 2.05972 1.82434 1.96165 1.88231 1.97071 1.87831 1.94000 2.06424 2.10606 2.11289 2.07099 2.10376 2.10843 1.92377 2.14216 2.21726 2.07636 2.08808 2.11875 1.88131 1.90573 1.91459 1.90234 1.91484 1.94390 1.99942 2.12697 2.15678 -1.71941 2.42828 0.40171 -1.11261 0.94601 3.05889 3.08215 0.00823 -1.33562 2.83788 0.80804 1.72427 -0.38542 -2.41526 -0.00993 3.13244 -3.07783 0.06454 -0.00409 3.13267 0.00688 -3.13553 -0.00161 -3.13828 1.25451 -2.94327 -0.86706 -0.97776 1.10765 -3.09933 -3.02731 -0.94191 1.13429 3.12034 -1.11933 1.00450 -0.95392 1.08960 -3.06976 1.13541 -3.10426 -0.98043 -1.55930 1.52952 2.51681 -0.67755 0.44998 -2.74438 -0.02564 3.10748 -3.11681 0.01631 -3.10385 0.03347 -0.01213 3.12520 3.12423 -0.01649 -0.00923 3.13324 0.00110 3.14134 -3.13629 0.00396 -1.13544 3.09673 0.98162 -3.09468 1.13749 -0.97762 1.02223 -1.02879 3.13929 3.14085 -0.00278 -0.00162 3.13793 -3.13694 0.00670 0.00600 -3.13354 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00005 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00005 0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 0.00004 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00000 -0.00000 0.00017 0.00018 0.00017 -0.00018 -0.00020 -0.00019 0.00002 0.00005 0.00007 0.00008 0.00005 0.00003 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00007 -0.00011 -0.00005 -0.00008 -0.00011 -0.00005 -0.00006 -0.00009 -0.00003 -0.00005 -0.00006 -0.00006 -0.00001 -0.00002 -0.00002 -0.00009 -0.00009 -0.00010 -0.00010 -0.00002 -0.00012 -0.00004 -0.00007 0.00001 0.00009 0.00011 0.00001 0.00004 -0.00009 -0.00011 -0.00001 -0.00004 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00006 -0.00003 -0.00001 -0.00003 -0.00001 0.00006 0.00003 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00004 0.00003 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00008 -0.00001 0.00003 -0.00001 0.00005 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00005 -0.00000 0.00000 0.00000 0.00007 0.00004 0.00006 -0.00015 -0.00012 -0.00012 0.00006 0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00002 0.00008 0.00006 0.00001 0.00003 -0.00001 -0.00012 0.00003 -0.00013 -0.00008 0.00016 -0.00000 0.00019 0.00018 0.00012 0.00020 0.00019 0.00013 0.00018 0.00017 0.00011 0.00009 0.00011 0.00010 0.00002 0.00004 0.00003 0.00009 0.00012 0.00010 0.00016 0.00005 0.00018 0.00007 0.00014 0.00003 -0.00010 -0.00012 -0.00000 -0.00002 0.00010 0.00011 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00007 -0.00000 0.00001 -0.00001 0.00004 -0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00024 0.00022 0.00023 -0.00033 -0.00032 -0.00031 0.00008 0.00009 0.00005 0.00007 0.00010 0.00004 0.00006 0.00009 0.00003 -0.00001 0.00004 -0.00001 -0.00018 0.00003 -0.00014 -0.00008 0.00020 -0.00001 0.00011 0.00007 0.00007 0.00012 0.00008 0.00008 0.00012 0.00008 0.00008 0.00004 0.00005 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00005 0.00003 0.00006 0.00003 0.00007 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 3.34283 3.33046 2.60927 2.60896 2.57769 2.57746 2.76543 2.51554 2.56991 2.75331 2.54194 2.49912 2.50542 2.57143 2.92461 2.88945 2.86802 2.06044 2.05941 2.06191 2.05248 2.06055 2.64613 2.64624 2.63090 2.62673 2.04577 2.90815 2.62351 2.04386 2.62498 2.04512 2.03879 2.06113 2.03996 2.05820 2.12475 1.91095 2.24513 1.79405 1.79653 1.93927 1.94275 1.83176 1.98553 1.85799 1.89745 1.98569 1.86611 1.88525 1.90920 1.92527 1.88923 1.91660 1.83114 1.91715 1.98153 1.92594 1.88881 2.13342 2.11546 2.03317 2.10755 2.03336 2.14224 2.13688 2.08658 2.05972 1.82436 1.96163 1.88231 1.97071 1.87833 1.93998 2.06422 2.10607 2.11290 2.07099 2.10376 2.10844 1.92377 2.14217 2.21725 2.07635 2.08807 2.11876 1.88132 1.90574 1.91457 1.90235 1.91482 1.94391 1.99943 2.12697 2.15678 -1.71917 2.42850 0.40194 -1.11295 0.94569 3.05858 3.08223 0.00832 -1.33557 2.83795 0.80814 1.72431 -0.38536 -2.41517 -0.00990 3.13243 -3.07779 0.06454 -0.00427 3.13270 0.00675 -3.13561 -0.00141 -3.13829 1.25463 -2.94319 -0.86699 -0.97763 1.10773 -3.09925 -3.02719 -0.94183 1.13437 3.12038 -1.11927 1.00454 -0.95391 1.08962 -3.06975 1.13542 -3.10423 -0.98042 -1.55925 1.52955 2.51687 -0.67752 0.45004 -2.74435 -0.02566 3.10747 -3.11680 0.01633 -3.10384 0.03348 -0.01214 3.12517 3.12423 -0.01648 -0.00924 3.13324 0.00110 3.14134 -3.13628 0.00396 -1.13545 3.09670 0.98161 -3.09473 1.13742 -0.97767 1.02218 -1.02886 3.13923 3.14084 -0.00279 -0.00164 3.13791 -3.13693 0.00671 0.00602 -3.13352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000806 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.041261e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7689 1.7624 1.3808 1.3806 1.3641 1.3639 1.4634 1.3311 1.3599 1.457 1.3451 1.3225 1.3258 1.3608 1.5476 1.529 1.5177 1.0903 1.0898 1.0911 1.0861 1.0904 1.4003 1.4003 1.3922 1.39 1.0826 1.5389 1.3883 1.0816 1.3891 1.0822 1.0789 1.0907 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.9259 121.7394 109.4895 128.6362 102.7917 102.9336 111.1109 111.3135 104.9507 113.7625 106.4554 108.7157 113.7718 106.9219 108.016 109.3893 110.3075 108.246 109.8117 104.9163 109.8446 113.533 110.3489 108.2211 122.236 121.2072 116.4923 120.7537 116.5042 122.7405 122.4342 119.5519 118.0134 104.5269 112.3944 107.8482 112.9133 107.6192 111.1541 118.2722 120.6681 121.0597 118.6591 120.5366 120.8043 110.2237 122.7368 127.0394 118.9665 119.6381 121.3954 107.7912 109.1901 109.6977 108.9962 109.712 111.3775 114.5586 121.8664 123.5744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -98.5147 139.1304 23.0165 -63.7481 54.2023 175.2615 176.594 0.4718 -76.5252 162.5984 46.2973 98.7933 -22.0831 -138.3842 -0.5691 179.4756 -176.3466 3.6981 -0.2342 179.4889 0.3944 -179.6526 -0.0923 -179.8101 71.8783 -168.6368 -49.6792 -56.0213 63.4637 -177.5787 -173.4523 -53.9673 64.9903 178.7824 -64.1327 57.5537 -54.6557 62.4293 -175.8843 65.0543 -177.8607 -56.1743 -89.3415 87.6351 144.2027 -38.8207 25.7819 -157.2415 -1.4691 178.0455 -178.5799 0.9347 -177.8375 1.9179 -0.6948 179.0606 179.0053 -0.9447 -0.5286 179.5214 0.0629 179.9856 -179.6961 0.2266 -65.0559 177.4295 56.2427 -177.312 65.1733 -56.0135 58.5694 -58.9453 179.8679 179.9573 -0.1595 -0.0929 179.7903 -179.7335 0.384 0.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422249410 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342999 0.000000 6.320057 8.865717 0.000000 4.539767 7.985877 2.158277 0.000000 6.724148 7.759178 2.765459 3.508921 0.000000 5.087410 6.773551 3.508205 2.746368 2.185124 0.000000 4.689837 6.663298 2.231528 2.237385 2.712940 2.743435 0.000000 4.658014 6.572178 5.862899 5.528882 7.019955 6.768842 4.393210 0.000000 5.812927 7.330347 5.642788 5.809543 6.905306 7.071214 4.449287 1.335384 0.000000 6.216854 6.539898 7.598249 7.505241 8.376911 8.327435 5.999969 2.169835 2.237500 0.000000 3.077828 6.035469 4.099730 3.223055 5.088874 4.430301 2.425462 2.496041 3.185856 4.428717 0.000000 3.616558 6.693600 5.152828 4.421284 6.501223 5.953695 3.790099 1.442251 2.423725 3.574722 1.536159 0.000000 4.453758 6.817405 2.862359 2.801454 4.090108 4.069336 1.436026 3.091799 3.135612 4.862405 1.523217 2.528287 0.000000 2.722011 4.527970 5.014350 4.081021 5.219140 4.357414 2.915046 2.972278 3.794682 4.345851 1.508317 2.502587 2.541767 0.000000 1.735620 3.972560 5.986671 4.643703 5.985687 4.661666 3.958498 3.940607 4.977472 5.179565 2.537396 3.320090 3.780831 1.394216 0.000000 3.988790 3.979955 5.393340 4.933026 5.167835 4.725944 3.202019 3.229209 3.730657 3.973985 2.531914 3.342960 2.973461 1.392988 2.371006 0.000000 5.176109 7.686638 1.360203 1.359837 2.343026 2.344964 1.329626 5.441648 5.491047 7.203493 3.309337 4.623992 2.385220 3.985683 4.811754 4.465445 0.000000 2.667594 2.689149 7.068202 5.803144 6.609298 5.259148 4.940881 4.880983 5.885143 5.654070 3.823551 4.533833 4.930065 2.438514 1.386187 2.764753 5.840132 0.000000 4.493536 2.699234 6.565514 6.040794 5.869279 5.319608 4.348446 4.311702 4.853362 4.549397 3.816307 4.545817 4.329853 2.433452 2.758887 1.384364 5.554301 2.407706 0.000000 4.974491 6.058554 7.059385 6.642039 7.917446 7.577104 5.384208 1.335040 2.183844 1.311580 3.455610 2.504101 4.222077 3.401940 4.105070 3.401289 6.528164 4.725439 4.111561 0.000000 3.958077 1.728232 7.306012 6.401959 6.543205 5.551817 5.086109 5.020690 5.817089 5.362534 4.307297 5.023980 5.134362 2.799761 2.381670 2.384346 6.146743 1.383373 1.383906 4.715097 0.000000 5.822579 7.719789 2.339586 2.341286 1.351408 1.350820 2.351071 6.708140 6.785537 8.322899 4.494078 5.937653 3.711999 4.778395 5.391049 5.087774 1.527651 6.167539 5.902150 7.673809 6.384647 0.000000 6.584305 7.265922 6.771872 7.001005 7.757380 7.992676 5.444855 2.065916 1.309231 1.346633 4.224214 3.454214 4.253411 4.473144 5.568429 4.093242 6.587708 6.236344 4.935300 2.074712 5.948355 7.777640 0.000000 2.580054 6.485450 4.030674 2.636248 5.162341 4.169277 2.680217 3.369594 4.126041 5.394124 1.091378 2.093951 2.116532 2.130078 2.656212 3.380566 3.155740 4.029157 4.544361 4.318638 4.786769 4.306578 5.225565 0.000000 3.066048 6.547433 5.998123 4.944683 7.241516 6.407843 4.571223 2.051839 3.272981 3.887447 2.157470 1.089069 3.459292 2.746101 3.099397 3.754786 5.341305 4.257549 4.757953 2.633719 4.953311 6.570481 4.097619 2.378532 0.000000 4.294771 7.765803 4.955653 4.354687 6.733119 6.313469 4.062454 2.064949 2.631088 4.175958 2.170860 1.089985 2.727874 3.450094 4.267779 4.295955 4.670570 5.546651 5.564188 3.257621 6.081043 6.110333 3.811329 2.432634 1.752767 0.000000 5.188645 6.773057 3.396205 3.802641 4.369584 4.723502 2.023866 2.859080 2.537680 4.259443 2.190391 2.837173 1.087622 2.864256 4.239253 2.806125 3.131174 5.224956 4.125889 3.892650 5.161510 4.312998 3.502739 3.051927 3.854664 3.110766 0.000000 4.978815 7.867385 2.556127 2.703974 4.502910 4.600120 2.103184 3.419031 3.315573 5.322032 2.149003 2.726651 1.091894 3.470020 4.611764 4.026215 2.519208 5.855622 5.396960 4.696974 6.166483 4.020084 4.564848 2.422064 3.682164 2.471535 1.747760 0.000000 4.868383 4.814396 5.035389 5.013963 4.934092 4.956077 3.005497 3.079571 3.178126 3.693328 2.745946 3.445740 2.671011 2.149875 3.363786 1.082167 4.334360 3.846499 2.115197 3.404223 3.352176 5.047850 3.508397 3.734532 4.110868 4.251393 2.136587 3.681070 0.000000 2.790545 2.841037 7.887341 6.435194 7.378957 5.818987 5.836686 5.760705 6.845559 6.515186 4.684203 5.322513 5.870638 3.412986 2.147336 3.845859 6.614164 1.081133 3.390279 5.538771 2.149024 6.848433 7.189753 4.712861 4.879042 6.298204 6.246712 6.741780 4.927632 0.000000 5.574565 2.859129 7.071635 6.814047 6.165936 5.917650 4.926273 4.883092 5.206279 4.727108 4.672945 5.339217 4.955808 3.406065 3.839912 2.141621 6.160644 3.390644 1.081083 4.581808 2.150249 6.419653 5.077280 5.483993 5.641255 6.324258 4.550701 6.020912 2.427506 4.288912 0.000000 4.507491 5.614725 7.641170 6.941020 8.376701 7.770227 5.850152 2.125233 3.210569 2.140331 3.730920 2.834328 4.789056 3.432800 3.759552 3.600023 6.962400 4.234818 4.084157 1.078933 4.372042 8.035074 3.132897 4.436451 2.541690 3.689951 4.631659 5.318022 3.903563 4.901064 4.665416 0.000000 6.483140 8.693677 2.600015 2.622189 2.001091 2.001510 3.295857 7.585797 7.652069 9.292723 5.329617 6.718579 4.550746 5.737070 6.267652 6.145353 2.183736 7.074511 6.966940 8.612266 7.382863 1.091314 8.704469 4.991795 7.323480 6.770759 5.214553 4.660645 6.112696 7.677770 7.501820 8.967295 0.000000 7.613453 7.965782 7.170400 7.676894 8.124232 8.611562 6.015710 3.105712 2.089905 2.139556 5.116747 4.439825 4.901244 5.379675 6.534959 4.844418 7.135136 7.152373 5.617606 3.116887 6.735868 8.289032 1.079111 6.131018 5.145814 4.682472 4.014548 5.149242 4.101796 8.132292 5.585540 4.146355 9.204602 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331013 0.1648980 0.1265245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400478 0.000000 6.211577 8.898410 0.000000 4.324894 7.893529 2.183816 0.000000 6.703460 7.869656 2.787365 3.544397 0.000000 4.981793 6.696810 3.544931 2.780912 2.204057 0.000000 4.684663 6.683943 2.253659 2.260350 2.760845 2.760487 0.000000 4.740085 6.609163 5.933165 5.516318 7.157588 6.803784 4.455090 0.000000 5.909075 7.324059 5.781460 5.875771 7.060136 7.129396 4.523362 1.359940 0.000000 6.277520 6.519404 7.743778 7.516771 8.574262 8.358810 6.086465 2.190943 2.257544 0.000000 3.123531 6.086979 4.076089 3.144204 5.158898 4.444262 2.448725 2.517115 3.224775 4.462143 0.000000 3.717124 6.773648 5.136505 4.359592 6.581822 5.980913 3.824097 1.456977 2.461073 3.609739 1.547649 0.000000 4.483020 6.860424 2.882004 2.808660 4.165185 4.106758 1.463407 3.137222 3.197600 4.939764 1.529027 2.537276 0.000000 2.760997 4.569857 5.005907 3.976663 5.306774 4.331768 2.926403 2.981181 3.798394 4.347068 1.517694 2.531025 2.551757 0.000000 1.768934 4.009907 5.926513 4.474271 6.013982 4.567738 3.942501 3.974298 5.005458 5.188475 2.555649 3.381583 3.787948 1.400273 0.000000 4.033949 4.017421 5.453227 4.887598 5.327784 4.734097 3.237590 3.209314 3.679820 3.940797 2.542967 3.353081 2.992844 1.400332 2.381403 0.000000 5.059067 7.663252 1.380775 1.380638 2.368324 2.365387 1.331146 5.477808 5.577687 7.278662 3.277192 4.608374 2.395439 3.943915 4.719380 4.477344 0.000000 2.695443 2.720894 7.022933 5.640764 6.646595 5.143575 4.925316 4.913171 5.898766 5.649285 3.847369 4.599567 4.942493 2.451059 1.392208 2.779174 5.754040 0.000000 4.539330 2.730723 6.620670 5.978396 6.022960 5.295510 4.370145 4.300541 4.798904 4.501838 3.834414 4.572824 4.349311 2.445593 2.771659 1.390000 5.553168 2.422015 0.000000 5.035800 6.091527 7.144828 6.606586 8.082350 7.597140 5.455350 1.345149 2.208962 1.325818 3.477869 2.525781 4.281059 3.411085 4.128458 3.392668 6.564655 4.749132 4.106842 0.000000 3.991548 1.762389 7.306424 6.281946 6.632809 5.466733 5.080667 5.028209 5.790491 5.328763 4.324622 5.069059 5.145491 2.807487 2.386754 2.390334 6.095474 1.388297 1.389085 4.721765 0.000000 5.701449 7.710412 2.361650 2.358115 1.364054 1.363926 2.370399 6.768047 6.885515 8.419238 4.495846 5.951813 3.747668 4.769622 5.313567 5.141559 1.538928 6.089988 5.938663 7.735900 6.355236 0.000000 6.666662 7.228108 6.950335 7.068533 7.950981 8.046486 5.534877 2.096381 1.322487 1.360750 4.267739 3.498781 4.334903 4.473765 5.583185 4.038748 6.692264 6.230485 4.862535 2.101674 5.900219 7.896705 0.000000 2.607638 6.532375 3.950038 2.509908 5.184816 4.175246 2.687300 3.393623 4.179885 5.424210 1.090337 2.110625 2.114535 2.134054 2.664957 3.392088 3.086437 4.044628 4.561478 4.332823 4.799513 4.269588 5.277188 0.000000 3.191870 6.669912 5.947950 4.835246 7.314683 6.425466 4.602693 2.057849 3.305147 3.912773 2.168575 1.089791 3.466832 2.795360 3.195020 3.791093 5.300952 4.363656 4.819025 2.644634 5.038282 6.563490 4.134804 2.385739 0.000000 4.427731 7.843156 4.910192 4.327679 6.774663 6.352826 4.076822 2.072841 2.656185 4.208424 2.181257 1.091116 2.707132 3.475287 4.340273 4.288932 4.651406 5.620974 5.575839 3.278795 6.122582 6.116658 3.848605 2.473656 1.767139 0.000000 5.231551 6.812385 3.458768 3.820836 4.461256 4.742375 2.034575 2.923713 2.602069 4.368289 2.200855 2.858771 1.086125 2.875296 4.251802 2.818083 3.154606 5.240690 4.138264 3.984421 5.170880 4.357631 3.601621 3.053864 3.881664 3.087050 0.000000 5.009612 7.914705 2.517372 2.715618 4.511671 4.619225 2.100925 3.509739 3.446344 5.451614 2.164807 2.761366 1.090391 3.486616 4.625103 4.050616 2.500288 5.873097 5.421360 4.795578 6.182514 4.014948 4.712355 2.421517 3.700887 2.481042 1.763306 0.000000 4.908903 4.856137 5.151786 5.023353 5.155532 5.018388 3.072897 3.025499 3.082039 3.644789 2.744126 3.419167 2.693523 2.151341 3.371286 1.082571 4.398881 3.861503 2.125460 3.375308 3.362517 5.164401 3.422834 3.738113 4.106519 4.196324 2.149072 3.706421 0.000000 2.810215 2.866672 7.814440 6.246824 7.380877 5.672826 5.810860 5.802710 6.871417 6.516170 4.710137 5.398713 5.881227 3.426441 2.155021 3.860727 6.505759 1.081570 3.404417 5.568736 2.155585 6.736077 7.193167 4.730292 4.998790 6.391535 6.262000 6.757020 4.943071 0.000000 5.621416 2.878556 7.169345 6.786325 6.365447 5.920685 4.965299 4.864409 5.132710 4.665834 4.694680 5.360503 4.984666 3.421999 3.853869 2.152198 6.193363 3.403200 1.082230 4.572489 2.154180 6.497133 4.980336 5.505587 5.694693 6.323702 4.570932 6.054169 2.448445 4.300311 0.000000 4.557159 5.689769 7.683730 6.853614 8.523588 7.767531 5.907285 2.131440 3.235641 2.155232 3.742631 2.848392 4.834213 3.449308 3.791676 3.617889 6.964180 4.281456 4.118386 1.078881 4.415109 8.065754 3.159801 4.431629 2.547765 3.708956 4.713773 5.390954 3.901969 4.952739 4.699602 0.000000 6.276062 8.649957 2.616039 2.610006 2.013260 2.013322 3.306938 7.617447 7.747672 9.371895 5.290079 6.688848 4.568211 5.688217 6.134271 6.175920 2.186689 6.943717 6.982122 8.640985 7.317685 1.090703 8.822819 4.899648 7.256055 6.739812 5.255849 4.637597 6.217377 7.501044 7.569494 8.950091 0.000000 7.691646 7.893762 7.393735 7.780304 8.335497 8.674579 6.112848 3.137250 2.102783 2.154450 5.163065 4.486289 4.990256 5.374620 6.539471 4.778557 7.267543 7.128751 5.521466 3.144159 6.663924 8.432431 1.079500 6.188668 5.184389 4.722594 4.116309 5.312105 4.010278 8.116602 5.457453 4.173907 9.362171 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316466 0.1639373 0.1255029 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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.7202875739 34 34 34 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 -0.0419071197 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 611 A 588 A 588 950 611 94 94 2354.3442267695 34 34 34 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 -0.0424155334 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 611 A 588 A 588 950 611 94 94 2354.9019547023 34 34 34 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 -0.0423706236 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 611 A 588 A 588 950 611 94 94 2354.7239382158 34 34 34 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 -0.0423405468 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 611 A 588 A 588 950 611 94 94 2355.4368181260 34 34 34 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 -0.0423766868 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 611 A 588 A 588 950 611 94 94 2355.7051693430 34 34 34 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 -0.0423723180 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 611 A 588 A 588 950 611 94 94 2355.8044679493 34 34 34 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 -0.0423669639 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 611 A 588 A 588 950 611 94 94 2355.8140257792 34 34 34 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 -0.0423649740 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 611 A 588 A 588 950 611 94 94 2355.9485849375 34 34 34 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 -0.0423670105 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 611 A 588 A 588 950 611 94 94 2356.0086411147 34 34 34 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 -0.0423670447 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 611 A 588 A 588 950 611 94 94 2356.0393683075 34 34 34 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 -0.0423663788 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24655467567 -2061.40870244035 -0.162147764686 -2061.65817923358 -0.249476793227 -2061.66978862943 -0.011609395847 -2061.67750120923 -0.007712579804 -2061.67791478341 -0.000413574180 -2061.67796189146 -0.000047108047 -2061.67796427269 -0.000002381228 -2061.67796456106 -0.000000288370 -2061.67796461067 -0.000000049615 -2061.67796461216 -0.000000001488 -2061.67796461256 -0.000000000398 -2061.67796461274 -0.000000000186 -2061.67796461287 -0.000000000129 -2061.67796461278 0.000000000094 -2061.67796461 15 2.056103773053e+03 -9.605040449820e+03 3.118102685963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. 6.65139377e-01 4.57093770e-01 1.24135441e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001784539 -0.000206505 -0.014895520 -0.008921966 0.011597151 0.004997085 0.009039888 -0.010569189 0.003788057 -0.000745383 -0.000318200 -0.014378253 0.001703801 0.001189138 0.011172175 -0.006050057 0.008917625 -0.003632311 0.000039580 0.008755812 0.006254225 0.000180617 0.004755602 -0.010491318 0.015947189 -0.008580533 0.005057921 -0.012829301 -0.001091020 0.008507503 0.002025890 0.000630585 -0.002561796 0.002002385 -0.001348718 -0.009259562 -0.005702681 -0.011994831 -0.000161722 0.001592347 -0.000576141 0.000882079 -0.001060053 0.000776915 0.006068104 0.001467314 -0.002523033 0.004505907 -0.004143257 0.002395248 0.003346240 -0.001912744 0.003404754 -0.003177867 -0.000156253 -0.000595770 0.004995273 -0.009217985 0.008926812 -0.011038301 0.004421626 -0.005891127 -0.002423746 0.006731959 -0.001459131 -0.003867845 -0.000602128 -0.008562837 0.015375931 0.001367345 0.000747298 0.001003501 -0.001126573 0.000714687 0.000012625 0.000950221 -0.001278489 0.000788514 -0.000050306 0.001250844 -0.000018618 0.002752419 0.001942478 -0.000241678 0.000558986 -0.000900416 -0.000456434 -0.000188168 0.000337598 -0.000419100 -0.000542675 0.000601605 0.000821511 0.000631601 0.000415318 -0.000293116 -0.000016962 -0.001120135 -0.000700206 0.000068782 -0.000343397 0.000440743 0.015947189 0.005565148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68220324939 -2061.68220469485 -0.000001445460 -2061.68220469494 -0.000000000087 -2061.68220471377 -0.000000018825 -2061.68220471465 -0.000000000884 -2061.68220471473 -0.000000000083 -2061.68220471464 0.000000000089 -2061.68220471476 -0.000000000114 -2061.68220471447 0.000000000285 -2061.68220471 9 2.055413112015e+03 -9.578211485333e+03 3.105121722861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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) PT94199.600S Mon Sep 13 23:43:12 2021 6.26881678e-01 6.24287427e-01 1.23443744e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6822047 2.255E-9 7.458E-6 -2.9431163,-2.7947434,5.7378598,-1.7637871,2.2399776,2.9374164 C01 [X(C13H11Cl2F4N3O1)] 0.5293836 -0.7048548 -1.2367231 0.000008142 0.000002636 -0.000011487 -0.000004697 0.000008384 0.000000655 0.000000463 -0.000001148 0.000009067 0.000003497 -0.000003053 0.000025602 0.000000911 -0.000002339 0.000005391 0.000001488 0.000001310 0.000003970 0.000006061 -0.000007414 0.000013245 -0.000016453 0.000003878 0.000004780 -0.000007198 0.000005767 0.000010879 0.000005537 0.000010494 0.000002906 0.000005938 0.000002699 0.000003201 0.000005792 0.000005393 0.000009013 -0.000016402 0.000002640 -0.000001161 0.000001606 -0.000006923 -0.000003022 0.000002771 -0.000005949 0.000001373 0.000003667 -0.000009140 0.000000525 0.000000274 -0.000006048 -0.000031281 -0.000000836 0.000011030 -0.000011366 -0.000007031 0.000006328 0.000002445 0.000007565 -0.000002292 -0.000011682 0.000001904 -0.000000957 0.000003823 -0.000002161 0.000002388 0.000017658 -0.000004583 -0.000006704 -0.000025906 0.000005353 -0.000002028 -0.000001379 0.000000663 0.000000062 -0.000005398 -0.000001477 -0.000002082 -0.000007928 -0.000001911 -0.000001211 0.000000267 0.000002555 -0.000001609 0.000000897 -0.000000668 -0.000001298 0.000000753 0.000004424 0.000000413 -0.000000767 -0.000001026 -0.000000389 -0.000001892 -0.000003449 0.000001702 -0.000005966 0.000004608 -0.000004036 0.000004420 -0.000005328 -0.000000504 -0.000001636 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization tetraconazole CONF91 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF91 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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/tetraconazole/octanol/CONF91/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7689 1.7624 1.3808 1.3806 1.3641 1.3639 1.4634 1.3311 1.3599 1.457 1.3451 1.3225 1.3258 1.3608 1.5476 1.529 1.5177 1.0903 1.0898 1.0911 1.0861 1.0904 1.4003 1.4003 1.3922 1.39 1.0826 1.5389 1.3883 1.0816 1.3891 1.0822 1.0789 1.0907 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.9259 121.7394 109.4895 128.6362 102.7917 102.9336 111.1109 111.3135 104.9507 113.7625 106.4554 108.7157 113.7718 106.9219 108.016 109.3893 110.3075 108.246 109.8117 104.9163 109.8446 113.533 110.3489 108.2211 122.236 121.2072 116.4923 120.7537 116.5042 122.7405 122.4342 119.5519 118.0134 104.5269 112.3944 107.8482 112.9133 107.6192 111.1541 118.2722 120.6681 121.0597 118.6591 120.5366 120.8043 110.2237 122.7368 127.0394 118.9665 119.6381 121.3954 107.7912 109.1901 109.6977 108.9962 109.712 111.3775 114.5586 121.8664 123.5744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -98.5147 139.1304 23.0165 -63.7481 54.2023 175.2615 176.594 0.4718 -76.5252 162.5984 46.2973 98.7933 -22.0831 -138.3842 -0.5691 179.4756 -176.3466 3.6981 -0.2342 179.4889 0.3944 -179.6526 -0.0923 -179.8101 71.8783 -168.6368 -49.6792 -56.0213 63.4637 -177.5787 -173.4523 -53.9673 64.9903 178.7824 -64.1327 57.5537 -54.6557 62.4293 -175.8843 65.0543 -177.8607 -56.1743 -89.3415 87.6351 144.2027 -38.8207 25.7819 -157.2415 -1.4691 178.0455 -178.5799 0.9347 -177.8375 1.9179 -0.6948 179.0606 179.0053 -0.9447 -0.5286 179.5214 0.0629 179.9856 -179.6961 0.2266 -65.0559 177.4295 56.2427 -177.312 65.1733 -56.0135 58.5694 -58.9453 179.8679 179.9573 -0.1595 -0.0929 179.7903 -179.7335 0.384 0.344 -179.5385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00318 0.00418 0.00455 0.00473 0.00621 0.00942 0.01116 0.01533 0.01689 0.01727 0.02082 0.02267 0.02342 0.02485 0.02736 0.02929 0.03102 0.03681 0.04093 0.04511 0.04586 0.04841 0.05231 0.05396 0.05818 0.05822 0.06472 0.07009 0.07323 0.08388 0.09307 0.10045 0.10304 0.10972 0.11456 0.11739 0.11994 0.12078 0.12621 0.13655 0.14970 0.15043 0.15440 0.16416 0.17671 0.18079 0.18372 0.19198 0.19577 0.20208 0.20714 0.21200 0.21502 0.22139 0.22898 0.23435 0.24111 0.24747 0.24855 0.25336 0.25513 0.26286 0.26969 0.27546 0.30015 0.31441 0.32050 0.33088 0.33383 0.33475 0.33927 0.34110 0.34454 0.34594 0.34954 0.35322 0.35697 0.36264 0.36392 0.36883 0.36986 0.37237 0.37295 0.39444 0.40384 0.42569 0.43173 0.44236 0.44722 0.46537 0.48500 0.49841 0.50629 0.52000 0.55636 Angle between quadratic step and forces= 73.42 degrees. 1 2 0.00049798 0.00000026 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34280 3.33043 2.60929 2.60903 2.57769 2.57745 2.76544 2.51550 2.56991 2.75329 2.54196 2.49914 2.50543 2.57145 2.92463 2.88944 2.86803 2.06044 2.05941 2.06191 2.05248 2.06054 2.64613 2.64624 2.63089 2.62672 2.04576 2.90815 2.62350 2.04387 2.62499 2.04512 2.03879 2.06113 2.03996 2.05820 2.12475 1.91095 2.24513 1.79405 1.79653 1.93925 1.94279 1.83174 1.98553 1.85800 1.89745 1.98569 1.86614 1.88524 1.90920 1.92523 1.88925 1.91658 1.83114 1.91715 1.98153 1.92595 1.88882 2.13342 2.11546 2.03318 2.10755 2.03338 2.14223 2.13688 2.08658 2.05972 1.82434 1.96165 1.88231 1.97071 1.87831 1.94000 2.06424 2.10606 2.11289 2.07099 2.10376 2.10843 1.92377 2.14216 2.21726 2.07636 2.08808 2.11875 1.88131 1.90573 1.91459 1.90234 1.91484 1.94390 1.99942 2.12697 2.15678 -1.71941 2.42828 0.40171 -1.11261 0.94601 3.05889 3.08215 0.00823 -1.33562 2.83788 0.80804 1.72427 -0.38542 -2.41526 -0.00993 3.13244 -3.07783 0.06454 -0.00409 3.13267 0.00688 -3.13553 -0.00161 -3.13828 1.25451 -2.94327 -0.86706 -0.97776 1.10765 -3.09933 -3.02731 -0.94191 1.13429 3.12034 -1.11933 1.00450 -0.95392 1.08960 -3.06976 1.13541 -3.10426 -0.98043 -1.55930 1.52952 2.51681 -0.67755 0.44998 -2.74438 -0.02564 3.10748 -3.11681 0.01631 -3.10385 0.03347 -0.01213 3.12520 3.12423 -0.01649 -0.00923 3.13324 0.00110 3.14134 -3.13629 0.00396 -1.13544 3.09673 0.98162 -3.09468 1.13749 -0.97762 1.02223 -1.02879 3.13929 3.14085 -0.00278 -0.00162 3.13793 -3.13694 0.00670 0.00600 -3.13354 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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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 0.00005 0.00004 0.00003 -0.00013 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00012 0.00001 0.00005 0.00003 0.00004 -0.00000 -0.00003 0.00004 -0.00002 0.00007 -0.00006 0.00010 -0.00005 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00005 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00075 0.00075 0.00078 -0.00077 -0.00073 -0.00068 0.00006 0.00004 0.00005 0.00009 0.00015 0.00008 0.00012 0.00018 0.00003 0.00002 -0.00000 -0.00000 -0.00009 0.00002 -0.00007 -0.00007 0.00010 -0.00000 0.00016 0.00011 0.00007 0.00019 0.00014 0.00010 0.00020 0.00015 0.00011 0.00028 0.00028 0.00026 0.00016 0.00015 0.00013 0.00026 0.00026 0.00024 0.00033 0.00020 0.00040 0.00027 0.00029 0.00017 -0.00022 -0.00017 -0.00010 -0.00005 0.00016 0.00016 0.00004 0.00004 0.00006 0.00007 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00012 0.00009 0.00013 0.00009 0.00006 0.00010 0.00003 0.00000 0.00005 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00004 0.00003 -0.00013 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00012 0.00001 0.00005 0.00003 0.00004 -0.00000 -0.00003 0.00004 -0.00002 0.00007 -0.00006 0.00010 -0.00005 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00005 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00075 0.00075 0.00078 -0.00077 -0.00073 -0.00068 0.00006 0.00004 0.00005 0.00009 0.00015 0.00008 0.00012 0.00018 0.00003 0.00002 -0.00000 -0.00000 -0.00009 0.00002 -0.00007 -0.00007 0.00010 -0.00000 0.00016 0.00011 0.00007 0.00019 0.00014 0.00010 0.00020 0.00015 0.00011 0.00028 0.00028 0.00026 0.00016 0.00015 0.00013 0.00026 0.00026 0.00024 0.00033 0.00020 0.00040 0.00027 0.00029 0.00017 -0.00022 -0.00017 -0.00010 -0.00005 0.00016 0.00016 0.00004 0.00004 0.00006 0.00007 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00012 0.00009 0.00013 0.00009 0.00006 0.00010 0.00003 0.00000 0.00005 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 3.34285 3.33048 2.60931 2.60890 2.57767 2.57746 2.76544 2.51554 2.56992 2.75329 2.54194 2.49912 2.50544 2.57143 2.92464 2.88943 2.86801 2.06044 2.05942 2.06192 2.05247 2.06056 2.64614 2.64625 2.63091 2.62674 2.04577 2.90819 2.62353 2.04387 2.62499 2.04512 2.03880 2.06115 2.03997 2.05824 2.12476 1.91096 2.24512 1.79404 1.79653 1.93924 1.94267 1.83174 1.98558 1.85803 1.89749 1.98569 1.86611 1.88527 1.90919 1.92530 1.88919 1.91667 1.83109 1.91712 1.98151 1.92594 1.88881 2.13341 2.11547 2.03318 2.10755 2.03338 2.14223 2.13687 2.08659 2.05972 1.82436 1.96161 1.88228 1.97075 1.87834 1.93999 2.06423 2.10606 2.11290 2.07100 2.10374 2.10844 1.92376 2.14219 2.21723 2.07636 2.08807 2.11875 1.88132 1.90576 1.91460 1.90234 1.91482 1.94387 1.99943 2.12696 2.15678 -1.71865 2.42903 0.40250 -1.11338 0.94527 3.05821 3.08221 0.00827 -1.33557 2.83797 0.80819 1.72434 -0.38531 -2.41508 -0.00991 3.13246 -3.07783 0.06454 -0.00418 3.13269 0.00681 -3.13560 -0.00151 -3.13828 1.25467 -2.94315 -0.86700 -0.97756 1.10779 -3.09924 -3.02711 -0.94175 1.13440 3.12062 -1.11905 1.00476 -0.95376 1.08975 -3.06963 1.13567 -3.10400 -0.98019 -1.55898 1.52972 2.51721 -0.67728 0.45027 -2.74422 -0.02586 3.10731 -3.11690 0.01626 -3.10369 0.03363 -0.01208 3.12524 3.12429 -0.01641 -0.00921 3.13327 0.00110 3.14134 -3.13628 0.00396 -1.13532 3.09682 0.98175 -3.09459 1.13755 -0.97752 1.02226 -1.02879 3.13933 3.14088 -0.00275 -0.00160 3.13795 -3.13698 0.00666 0.00596 -3.13358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002055 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.651935e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.0393683075 34 34 34 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 -0.0423663788 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400478 0.000000 6.211577 8.898410 0.000000 4.324894 7.893529 2.183816 0.000000 6.703460 7.869656 2.787365 3.544397 0.000000 4.981793 6.696810 3.544931 2.780912 2.204057 0.000000 4.684663 6.683943 2.253659 2.260350 2.760845 2.760487 0.000000 4.740085 6.609163 5.933165 5.516318 7.157588 6.803784 4.455090 0.000000 5.909075 7.324059 5.781460 5.875771 7.060136 7.129396 4.523362 1.359940 0.000000 6.277520 6.519404 7.743778 7.516771 8.574262 8.358810 6.086465 2.190943 2.257544 0.000000 3.123531 6.086979 4.076089 3.144204 5.158898 4.444262 2.448725 2.517115 3.224775 4.462143 0.000000 3.717124 6.773648 5.136505 4.359592 6.581822 5.980913 3.824097 1.456977 2.461073 3.609739 1.547649 0.000000 4.483020 6.860424 2.882004 2.808660 4.165185 4.106758 1.463407 3.137222 3.197600 4.939764 1.529027 2.537276 0.000000 2.760997 4.569857 5.005907 3.976663 5.306774 4.331768 2.926403 2.981181 3.798394 4.347068 1.517694 2.531025 2.551757 0.000000 1.768934 4.009907 5.926513 4.474271 6.013982 4.567738 3.942501 3.974298 5.005458 5.188475 2.555649 3.381583 3.787948 1.400273 0.000000 4.033949 4.017421 5.453227 4.887598 5.327784 4.734097 3.237590 3.209314 3.679820 3.940797 2.542967 3.353081 2.992844 1.400332 2.381403 0.000000 5.059067 7.663252 1.380775 1.380638 2.368324 2.365387 1.331146 5.477808 5.577687 7.278662 3.277192 4.608374 2.395439 3.943915 4.719380 4.477344 0.000000 2.695443 2.720894 7.022933 5.640764 6.646595 5.143575 4.925316 4.913171 5.898766 5.649285 3.847369 4.599567 4.942493 2.451059 1.392208 2.779174 5.754040 0.000000 4.539330 2.730723 6.620670 5.978396 6.022960 5.295510 4.370145 4.300541 4.798904 4.501838 3.834414 4.572824 4.349311 2.445593 2.771659 1.390000 5.553168 2.422015 0.000000 5.035800 6.091527 7.144828 6.606586 8.082350 7.597140 5.455350 1.345149 2.208962 1.325818 3.477869 2.525781 4.281059 3.411085 4.128458 3.392668 6.564655 4.749132 4.106842 0.000000 3.991548 1.762389 7.306424 6.281946 6.632809 5.466733 5.080667 5.028209 5.790491 5.328763 4.324622 5.069059 5.145491 2.807487 2.386754 2.390334 6.095474 1.388297 1.389085 4.721765 0.000000 5.701449 7.710412 2.361650 2.358115 1.364054 1.363926 2.370399 6.768047 6.885515 8.419238 4.495846 5.951813 3.747668 4.769622 5.313567 5.141559 1.538928 6.089988 5.938663 7.735900 6.355236 0.000000 6.666662 7.228108 6.950335 7.068533 7.950981 8.046486 5.534877 2.096381 1.322487 1.360750 4.267739 3.498781 4.334903 4.473765 5.583185 4.038748 6.692264 6.230485 4.862535 2.101674 5.900219 7.896705 0.000000 2.607638 6.532375 3.950038 2.509908 5.184816 4.175246 2.687300 3.393623 4.179885 5.424210 1.090337 2.110625 2.114535 2.134054 2.664957 3.392088 3.086437 4.044628 4.561478 4.332823 4.799513 4.269588 5.277188 0.000000 3.191870 6.669912 5.947950 4.835246 7.314683 6.425466 4.602693 2.057849 3.305147 3.912773 2.168575 1.089791 3.466832 2.795360 3.195020 3.791093 5.300952 4.363656 4.819025 2.644634 5.038282 6.563490 4.134804 2.385739 0.000000 4.427731 7.843156 4.910192 4.327679 6.774663 6.352826 4.076822 2.072841 2.656185 4.208424 2.181257 1.091116 2.707132 3.475287 4.340273 4.288932 4.651406 5.620974 5.575839 3.278795 6.122582 6.116658 3.848605 2.473656 1.767139 0.000000 5.231551 6.812385 3.458768 3.820836 4.461256 4.742375 2.034575 2.923713 2.602069 4.368289 2.200855 2.858771 1.086125 2.875296 4.251802 2.818083 3.154606 5.240690 4.138264 3.984421 5.170880 4.357631 3.601621 3.053864 3.881664 3.087050 0.000000 5.009612 7.914705 2.517372 2.715618 4.511671 4.619225 2.100925 3.509739 3.446344 5.451614 2.164807 2.761366 1.090391 3.486616 4.625103 4.050616 2.500288 5.873097 5.421360 4.795578 6.182514 4.014948 4.712355 2.421517 3.700887 2.481042 1.763306 0.000000 4.908903 4.856137 5.151786 5.023353 5.155532 5.018388 3.072897 3.025499 3.082039 3.644789 2.744126 3.419167 2.693523 2.151341 3.371286 1.082571 4.398881 3.861503 2.125460 3.375308 3.362517 5.164401 3.422834 3.738113 4.106519 4.196324 2.149072 3.706421 0.000000 2.810215 2.866672 7.814440 6.246824 7.380877 5.672826 5.810860 5.802710 6.871417 6.516170 4.710137 5.398713 5.881227 3.426441 2.155021 3.860727 6.505759 1.081570 3.404417 5.568736 2.155585 6.736077 7.193167 4.730292 4.998790 6.391535 6.262000 6.757020 4.943071 0.000000 5.621416 2.878556 7.169345 6.786325 6.365447 5.920685 4.965299 4.864409 5.132710 4.665834 4.694680 5.360503 4.984666 3.421999 3.853869 2.152198 6.193363 3.403200 1.082230 4.572489 2.154180 6.497133 4.980336 5.505587 5.694693 6.323702 4.570932 6.054169 2.448445 4.300311 0.000000 4.557159 5.689769 7.683730 6.853614 8.523588 7.767531 5.907285 2.131440 3.235641 2.155232 3.742631 2.848392 4.834213 3.449308 3.791676 3.617889 6.964180 4.281456 4.118386 1.078881 4.415109 8.065754 3.159801 4.431629 2.547765 3.708956 4.713773 5.390954 3.901969 4.952739 4.699602 0.000000 6.276062 8.649957 2.616039 2.610006 2.013260 2.013322 3.306938 7.617447 7.747672 9.371895 5.290079 6.688848 4.568211 5.688217 6.134271 6.175920 2.186689 6.943717 6.982122 8.640985 7.317685 1.090703 8.822819 4.899648 7.256055 6.739812 5.255849 4.637597 6.217377 7.501044 7.569494 8.950091 0.000000 7.691646 7.893762 7.393735 7.780304 8.335497 8.674579 6.112848 3.137250 2.102783 2.154450 5.163065 4.486289 4.990256 5.374620 6.539471 4.778557 7.267543 7.128751 5.521466 3.144159 6.663924 8.432431 1.079500 6.188668 5.184389 4.722594 4.116309 5.312105 4.010278 8.116602 5.457453 4.173907 9.362171 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316466 0.1639373 0.1255029 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68220471475 -2061.68220471 1 2.055413112036e+03 -9.578211484169e+03 3.105121721677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.89D+02 4.78D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.11D+01 1.47D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.28D-01 5.12D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.59D-03 3.25D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.07D-06 1.56D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 8.27D-09 6.85D-06. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.32D-11 2.89D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 1.82D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.435 37.501 261.328 29.666 -14.187 269.523 280.925 49.202 286.813 34.566 -20.578 321.609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83791.400S Tue Sep 14 00:30:06 2021 6.26881155e-01 6.24287210e-01 1.23443726e+00 2.51434736e+02 3.75012546e+01 2.61328143e+02 2.96663342e+01 -1.41868988e+01 2.69523272e+02 -8.3177 -6.7589 -0.0020 -0.0018 0.0013 10.3815 19.4553 22.4957 28.2991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4072 22.3491 28.0625 32.4814 45.4421 54.6498 74.0099 85.1636 97.2563 131.0843 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0.141443e+01 0.150582 0.346728 18 0.126119e+01 0.100779 0.232052 19 0.123498e+01 0.091660 0.211055 20 0.122520e+01 0.088206 0.203102 21 0.120578e+01 0.081269 0.187128 22 0.117731e+01 0.070892 0.163235 23 0.117015e+01 0.068243 0.157134 24 0.115301e+01 0.061834 0.142378 25 0.114675e+01 0.059470 0.136935 26 0.112050e+01 0.049410 0.113771 27 0.108931e+01 0.037152 0.085545 28 0.108646e+01 0.036015 0.082927 29 0.107243e+01 0.030369 0.069928 30 0.106592e+01 0.027726 0.063841 31 0.106504e+01 0.027365 0.063010 32 0.105730e+01 0.024198 0.055717 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.125716e+08 7.099389 16.346948 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6822047 2.048E-9 7.456E-6 0.2363666 0.2573183 -2061.4248864 -2061.4239422 -2061.5002894 -2.9431142,-2.7947443,5.7378585,-1.7637862,2.2399767,2.9374161 C01 [X(C13H11Cl2F4N3O1)] 0.5293831 -0.7048546 -1.2367229 -0.1402688 0.0392932 0.1730731 0.0265223 -0.1430354 -0.025076 0.2033658 -0.0394663 -1.0324165 -0.42602 0.4642162 0.201706 0.4487483 -0.702348 -0.2483514 0.1840463 -0.2362632 -0.2485375 -0.9820627 0.2780432 -0.0995569 0.5781691 -0.8086109 0.1225639 -0.0523801 0.0820002 -0.4087481 -0.5227692 -0.0428597 -0.0761022 -0.0082505 -0.3938576 -0.0903292 0.0990847 0.1057521 -1.1750445 -0.4004823 -0.0088371 -0.1273004 -0.0530498 -0.3904392 -0.0894309 -0.3032313 -0.0294997 -1.0894247 -0.6045071 0.3519052 -0.1759905 0.2974221 -0.8725417 0.1950391 -0.0870219 0.0763693 -0.3903704 -1.8617199 -0.4355687 0.1563434 -0.6728065 -0.8889231 0.0315077 0.2368153 0.0380656 -0.6405857 -0.3292018 -0.2161332 0.2505732 -0.212052 -0.2439448 0.0627383 0.4897029 0.0932975 -0.5133475 -0.7549077 0.0096146 0.1208006 0.1776434 -0.2680281 -0.0651517 -0.1267403 -0.077187 -0.1476949 -0.7031336 0.0043812 0.076335 -0.0192764 -0.5441764 0.1856977 0.1640315 0.2798889 -0.7426485 0.1548792 -0.2066308 0.0303366 -0.0587177 0.0939523 0.0389179 0.0000516 0.0362152 -0.0385895 0.3473801 0.3604542 -0.1989218 0.2390537 0.3921675 -0.0657121 -0.3793272 -0.1651692 0.536903 0.9487503 0.3232186 0.105956 0.539427 0.5805335 0.0048717 0.2392256 0.0204902 0.3126966 -0.0652083 -0.1125499 0.0193496 -0.0899708 0.0908218 0.0217987 -0.0542172 0.111112 -0.3637721 0.0708291 -0.1000024 -0.2766403 -0.0957369 0.1209765 0.0508593 -0.2541311 -0.020866 1.4339403 -0.0656918 -0.0452762 -0.0629268 -0.0564839 -0.0358337 0.0397924 -0.02502 -0.0082056 0.0622396 2.4691559 -0.1316432 -0.12495 -0.3760425 1.355515 -0.1354117 -0.4577025 -0.2635328 1.8293273 -0.2131428 0.1392756 0.1518909 0.1364736 -0.2571476 -0.1629533 0.1441297 -0.1498861 -0.395459 -0.2081843 0.1253353 0.0076952 0.127713 -0.3121198 -0.040705 0.0112654 -0.0419607 -0.0454937 0.5797121 0.2253421 -0.3687083 0.0601538 0.1392879 -0.0999235 -0.3730947 -0.1638255 0.4398364 0.5051081 -0.7128706 -0.2763081 -0.702114 0.9401806 0.3099668 -0.289204 0.3352271 0.3623243 1.0030699 -0.3312321 0.2681921 -0.170724 1.274421 -0.1054989 0.4065407 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0.0117739 -0.0074694 -0.029213 0.0340403 0.1132221 0.0174291 -0.0010441 0.0264229 0.133885 0.0700794 -0.0042426 0.0780412 0.0533639 247.818794|-40.6600049|258.4752401|-24.6772997|-10.2557999|275.9921171 0.000008144 0.000002634 -0.000011488 -0.000004697 0.000008384 0.000000655 0.000000462 -0.000001148 0.000009066 0.000003495 -0.000003054 0.000025598 0.000000911 -0.000002339 0.000005389 0.000001490 0.000001307 0.000003971 0.000006059 -0.000007414 0.000013245 -0.000016456 0.000003886 0.000004762 -0.000007184 0.000005756 0.000010891 0.000005546 0.000010492 0.000002900 0.000005942 0.000002680 0.000003205 0.000005798 0.000005396 0.000009010 -0.000016402 0.000002639 -0.000001162 0.000001606 -0.000006912 -0.000003021 0.000002759 -0.000005931 0.000001369 0.000003656 -0.000009130 0.000000539 0.000000282 -0.000006044 -0.000031273 -0.000000837 0.000011030 -0.000011360 -0.000007033 0.000006336 0.000002438 0.000007551 -0.000002293 -0.000011668 0.000001920 -0.000000981 0.000003811 -0.000002163 0.000002392 0.000017656 -0.000004599 -0.000006701 -0.000025903 0.000005354 -0.000002027 -0.000001381 0.000000663 0.000000062 -0.000005397 -0.000001477 -0.000002082 -0.000007927 -0.000001911 -0.000001211 0.000000268 0.000002555 -0.000001608 0.000000897 -0.000000667 -0.000001300 0.000000754 0.000004426 0.000000410 -0.000000766 -0.000001025 -0.000000390 -0.000001894 -0.000003447 0.000001701 -0.000005966 0.000004607 -0.000004037 0.000004421 -0.000005326 -0.000000503 -0.000001638 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF91/ #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 tetraconazole CONF91 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2356.0393683075 34 34 34 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 -0.0423663788 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400478 0.000000 6.211577 8.898410 0.000000 4.324894 7.893529 2.183816 0.000000 6.703460 7.869656 2.787365 3.544397 0.000000 4.981793 6.696810 3.544931 2.780912 2.204057 0.000000 4.684663 6.683943 2.253659 2.260350 2.760845 2.760487 0.000000 4.740085 6.609163 5.933165 5.516318 7.157588 6.803784 4.455090 0.000000 5.909075 7.324059 5.781460 5.875771 7.060136 7.129396 4.523362 1.359940 0.000000 6.277520 6.519404 7.743778 7.516771 8.574262 8.358810 6.086465 2.190943 2.257544 0.000000 3.123531 6.086979 4.076089 3.144204 5.158898 4.444262 2.448725 2.517115 3.224775 4.462143 0.000000 3.717124 6.773648 5.136505 4.359592 6.581822 5.980913 3.824097 1.456977 2.461073 3.609739 1.547649 0.000000 4.483020 6.860424 2.882004 2.808660 4.165185 4.106758 1.463407 3.137222 3.197600 4.939764 1.529027 2.537276 0.000000 2.760997 4.569857 5.005907 3.976663 5.306774 4.331768 2.926403 2.981181 3.798394 4.347068 1.517694 2.531025 2.551757 0.000000 1.768934 4.009907 5.926513 4.474271 6.013982 4.567738 3.942501 3.974298 5.005458 5.188475 2.555649 3.381583 3.787948 1.400273 0.000000 4.033949 4.017421 5.453227 4.887598 5.327784 4.734097 3.237590 3.209314 3.679820 3.940797 2.542967 3.353081 2.992844 1.400332 2.381403 0.000000 5.059067 7.663252 1.380775 1.380638 2.368324 2.365387 1.331146 5.477808 5.577687 7.278662 3.277192 4.608374 2.395439 3.943915 4.719380 4.477344 0.000000 2.695443 2.720894 7.022933 5.640764 6.646595 5.143575 4.925316 4.913171 5.898766 5.649285 3.847369 4.599567 4.942493 2.451059 1.392208 2.779174 5.754040 0.000000 4.539330 2.730723 6.620670 5.978396 6.022960 5.295510 4.370145 4.300541 4.798904 4.501838 3.834414 4.572824 4.349311 2.445593 2.771659 1.390000 5.553168 2.422015 0.000000 5.035800 6.091527 7.144828 6.606586 8.082350 7.597140 5.455350 1.345149 2.208962 1.325818 3.477869 2.525781 4.281059 3.411085 4.128458 3.392668 6.564655 4.749132 4.106842 0.000000 3.991548 1.762389 7.306424 6.281946 6.632809 5.466733 5.080667 5.028209 5.790491 5.328763 4.324622 5.069059 5.145491 2.807487 2.386754 2.390334 6.095474 1.388297 1.389085 4.721765 0.000000 5.701449 7.710412 2.361650 2.358115 1.364054 1.363926 2.370399 6.768047 6.885515 8.419238 4.495846 5.951813 3.747668 4.769622 5.313567 5.141559 1.538928 6.089988 5.938663 7.735900 6.355236 0.000000 6.666662 7.228108 6.950335 7.068533 7.950981 8.046486 5.534877 2.096381 1.322487 1.360750 4.267739 3.498781 4.334903 4.473765 5.583185 4.038748 6.692264 6.230485 4.862535 2.101674 5.900219 7.896705 0.000000 2.607638 6.532375 3.950038 2.509908 5.184816 4.175246 2.687300 3.393623 4.179885 5.424210 1.090337 2.110625 2.114535 2.134054 2.664957 3.392088 3.086437 4.044628 4.561478 4.332823 4.799513 4.269588 5.277188 0.000000 3.191870 6.669912 5.947950 4.835246 7.314683 6.425466 4.602693 2.057849 3.305147 3.912773 2.168575 1.089791 3.466832 2.795360 3.195020 3.791093 5.300952 4.363656 4.819025 2.644634 5.038282 6.563490 4.134804 2.385739 0.000000 4.427731 7.843156 4.910192 4.327679 6.774663 6.352826 4.076822 2.072841 2.656185 4.208424 2.181257 1.091116 2.707132 3.475287 4.340273 4.288932 4.651406 5.620974 5.575839 3.278795 6.122582 6.116658 3.848605 2.473656 1.767139 0.000000 5.231551 6.812385 3.458768 3.820836 4.461256 4.742375 2.034575 2.923713 2.602069 4.368289 2.200855 2.858771 1.086125 2.875296 4.251802 2.818083 3.154606 5.240690 4.138264 3.984421 5.170880 4.357631 3.601621 3.053864 3.881664 3.087050 0.000000 5.009612 7.914705 2.517372 2.715618 4.511671 4.619225 2.100925 3.509739 3.446344 5.451614 2.164807 2.761366 1.090391 3.486616 4.625103 4.050616 2.500288 5.873097 5.421360 4.795578 6.182514 4.014948 4.712355 2.421517 3.700887 2.481042 1.763306 0.000000 4.908903 4.856137 5.151786 5.023353 5.155532 5.018388 3.072897 3.025499 3.082039 3.644789 2.744126 3.419167 2.693523 2.151341 3.371286 1.082571 4.398881 3.861503 2.125460 3.375308 3.362517 5.164401 3.422834 3.738113 4.106519 4.196324 2.149072 3.706421 0.000000 2.810215 2.866672 7.814440 6.246824 7.380877 5.672826 5.810860 5.802710 6.871417 6.516170 4.710137 5.398713 5.881227 3.426441 2.155021 3.860727 6.505759 1.081570 3.404417 5.568736 2.155585 6.736077 7.193167 4.730292 4.998790 6.391535 6.262000 6.757020 4.943071 0.000000 5.621416 2.878556 7.169345 6.786325 6.365447 5.920685 4.965299 4.864409 5.132710 4.665834 4.694680 5.360503 4.984666 3.421999 3.853869 2.152198 6.193363 3.403200 1.082230 4.572489 2.154180 6.497133 4.980336 5.505587 5.694693 6.323702 4.570932 6.054169 2.448445 4.300311 0.000000 4.557159 5.689769 7.683730 6.853614 8.523588 7.767531 5.907285 2.131440 3.235641 2.155232 3.742631 2.848392 4.834213 3.449308 3.791676 3.617889 6.964180 4.281456 4.118386 1.078881 4.415109 8.065754 3.159801 4.431629 2.547765 3.708956 4.713773 5.390954 3.901969 4.952739 4.699602 0.000000 6.276062 8.649957 2.616039 2.610006 2.013260 2.013322 3.306938 7.617447 7.747672 9.371895 5.290079 6.688848 4.568211 5.688217 6.134271 6.175920 2.186689 6.943717 6.982122 8.640985 7.317685 1.090703 8.822819 4.899648 7.256055 6.739812 5.255849 4.637597 6.217377 7.501044 7.569494 8.950091 0.000000 7.691646 7.893762 7.393735 7.780304 8.335497 8.674579 6.112848 3.137250 2.102783 2.154450 5.163065 4.486289 4.990256 5.374620 6.539471 4.778557 7.267543 7.128751 5.521466 3.144159 6.663924 8.432431 1.079500 6.188668 5.184389 4.722594 4.116309 5.312105 4.010278 8.116602 5.457453 4.173907 9.362171 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316466 0.1639373 0.1255029 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68220471468 -2061.68220471 1 2.055413111683e+03 -9.578211484375e+03 3.105121722236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. PT973.600S Tue Sep 14 00:30:43 2021 GINC-DEPAZ20 PAULAPLA 14-Sep-2021 0 Wavefunction tetraconazole CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822047 RMSD=2.866e-09 Dipole=0.5293841,-0.704855,-1.2367233 Quadrupole=-2.9431182,-2.7947424,5.7378606,-1.7637882,2.239979,2.9374173 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.866408758 0.9466024965 -2.8582461101 0 -3.324817077 3.5171185668 1.2054764868 0 4.1112064698 -1.2521549222 0.1371662742 0 3.0579410086 -0.2590986794 -1.497925478 0 4.1697457103 1.1430492691 1.5615877158 0 3.0993943811 2.1378098003 -0.0884633494 0 2.0850928981 -0.3514033507 0.5402665938 0 -1.6266742418 -2.7558100173 0.0022679866 0 -1.1471327706 -3.474034908 1.0528056762 0 -3.3339075195 -3.0006000282 1.3534395238 0 0.1302400925 -1.1070201584 -0.7261647542 0 -0.7620445252 -2.3192379366 -1.0861265447 0 1.2427103435 -1.5103217953 0.2421742742 0 -0.7023763889 0.0675645255 -0.2460649139 0 -1.2096328001 1.0323662268 -1.1250496485 0 -1.054534637 0.2042865106 1.1023494875 0 3.229008598 -0.2236859059 -0.1283847687 0 -2.0073297587 2.0917960655 -0.7013399011 0 -1.8523462325 1.2453104438 1.5626384734 0 -2.9272739437 -2.4784565657 0.2046099789 0 -2.3171993597 2.1826052772 0.6488837065 0 3.930595644 1.1011457918 0.219315253 0 -2.2083295449 -3.5966665077 1.8324183808 0 0.619344941 -0.8304414727 -1.6605706517 0 -1.4112979577 -2.055420098 -1.9207012375 0 -0.1451875741 -3.1671354033 -1.3879397716 0 0.8764043128 -1.8455603739 1.2081466334 0 1.8491607083 -2.3078895639 -0.1880065237 0 -0.7021649331 -0.5230425066 1.8226187689 0 -2.3749928378 2.8227943007 -1.4086304932 0 -2.1059053307 1.3212093505 2.6120044559 0 -3.518198835 -1.9089356045 -0.4957033202 0 4.8696838308 1.2084998777 -0.3249479536 0 -2.1691355844 -4.1336457138 2.7680666896 Gaussian 16 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF91/ #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 tetraconazole CONF91 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2356.0393683075 34 34 34 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 -0.0423663788 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400478 0.000000 6.211577 8.898410 0.000000 4.324894 7.893529 2.183816 0.000000 6.703460 7.869656 2.787365 3.544397 0.000000 4.981793 6.696810 3.544931 2.780912 2.204057 0.000000 4.684663 6.683943 2.253659 2.260350 2.760845 2.760487 0.000000 4.740085 6.609163 5.933165 5.516318 7.157588 6.803784 4.455090 0.000000 5.909075 7.324059 5.781460 5.875771 7.060136 7.129396 4.523362 1.359940 0.000000 6.277520 6.519404 7.743778 7.516771 8.574262 8.358810 6.086465 2.190943 2.257544 0.000000 3.123531 6.086979 4.076089 3.144204 5.158898 4.444262 2.448725 2.517115 3.224775 4.462143 0.000000 3.717124 6.773648 5.136505 4.359592 6.581822 5.980913 3.824097 1.456977 2.461073 3.609739 1.547649 0.000000 4.483020 6.860424 2.882004 2.808660 4.165185 4.106758 1.463407 3.137222 3.197600 4.939764 1.529027 2.537276 0.000000 2.760997 4.569857 5.005907 3.976663 5.306774 4.331768 2.926403 2.981181 3.798394 4.347068 1.517694 2.531025 2.551757 0.000000 1.768934 4.009907 5.926513 4.474271 6.013982 4.567738 3.942501 3.974298 5.005458 5.188475 2.555649 3.381583 3.787948 1.400273 0.000000 4.033949 4.017421 5.453227 4.887598 5.327784 4.734097 3.237590 3.209314 3.679820 3.940797 2.542967 3.353081 2.992844 1.400332 2.381403 0.000000 5.059067 7.663252 1.380775 1.380638 2.368324 2.365387 1.331146 5.477808 5.577687 7.278662 3.277192 4.608374 2.395439 3.943915 4.719380 4.477344 0.000000 2.695443 2.720894 7.022933 5.640764 6.646595 5.143575 4.925316 4.913171 5.898766 5.649285 3.847369 4.599567 4.942493 2.451059 1.392208 2.779174 5.754040 0.000000 4.539330 2.730723 6.620670 5.978396 6.022960 5.295510 4.370145 4.300541 4.798904 4.501838 3.834414 4.572824 4.349311 2.445593 2.771659 1.390000 5.553168 2.422015 0.000000 5.035800 6.091527 7.144828 6.606586 8.082350 7.597140 5.455350 1.345149 2.208962 1.325818 3.477869 2.525781 4.281059 3.411085 4.128458 3.392668 6.564655 4.749132 4.106842 0.000000 3.991548 1.762389 7.306424 6.281946 6.632809 5.466733 5.080667 5.028209 5.790491 5.328763 4.324622 5.069059 5.145491 2.807487 2.386754 2.390334 6.095474 1.388297 1.389085 4.721765 0.000000 5.701449 7.710412 2.361650 2.358115 1.364054 1.363926 2.370399 6.768047 6.885515 8.419238 4.495846 5.951813 3.747668 4.769622 5.313567 5.141559 1.538928 6.089988 5.938663 7.735900 6.355236 0.000000 6.666662 7.228108 6.950335 7.068533 7.950981 8.046486 5.534877 2.096381 1.322487 1.360750 4.267739 3.498781 4.334903 4.473765 5.583185 4.038748 6.692264 6.230485 4.862535 2.101674 5.900219 7.896705 0.000000 2.607638 6.532375 3.950038 2.509908 5.184816 4.175246 2.687300 3.393623 4.179885 5.424210 1.090337 2.110625 2.114535 2.134054 2.664957 3.392088 3.086437 4.044628 4.561478 4.332823 4.799513 4.269588 5.277188 0.000000 3.191870 6.669912 5.947950 4.835246 7.314683 6.425466 4.602693 2.057849 3.305147 3.912773 2.168575 1.089791 3.466832 2.795360 3.195020 3.791093 5.300952 4.363656 4.819025 2.644634 5.038282 6.563490 4.134804 2.385739 0.000000 4.427731 7.843156 4.910192 4.327679 6.774663 6.352826 4.076822 2.072841 2.656185 4.208424 2.181257 1.091116 2.707132 3.475287 4.340273 4.288932 4.651406 5.620974 5.575839 3.278795 6.122582 6.116658 3.848605 2.473656 1.767139 0.000000 5.231551 6.812385 3.458768 3.820836 4.461256 4.742375 2.034575 2.923713 2.602069 4.368289 2.200855 2.858771 1.086125 2.875296 4.251802 2.818083 3.154606 5.240690 4.138264 3.984421 5.170880 4.357631 3.601621 3.053864 3.881664 3.087050 0.000000 5.009612 7.914705 2.517372 2.715618 4.511671 4.619225 2.100925 3.509739 3.446344 5.451614 2.164807 2.761366 1.090391 3.486616 4.625103 4.050616 2.500288 5.873097 5.421360 4.795578 6.182514 4.014948 4.712355 2.421517 3.700887 2.481042 1.763306 0.000000 4.908903 4.856137 5.151786 5.023353 5.155532 5.018388 3.072897 3.025499 3.082039 3.644789 2.744126 3.419167 2.693523 2.151341 3.371286 1.082571 4.398881 3.861503 2.125460 3.375308 3.362517 5.164401 3.422834 3.738113 4.106519 4.196324 2.149072 3.706421 0.000000 2.810215 2.866672 7.814440 6.246824 7.380877 5.672826 5.810860 5.802710 6.871417 6.516170 4.710137 5.398713 5.881227 3.426441 2.155021 3.860727 6.505759 1.081570 3.404417 5.568736 2.155585 6.736077 7.193167 4.730292 4.998790 6.391535 6.262000 6.757020 4.943071 0.000000 5.621416 2.878556 7.169345 6.786325 6.365447 5.920685 4.965299 4.864409 5.132710 4.665834 4.694680 5.360503 4.984666 3.421999 3.853869 2.152198 6.193363 3.403200 1.082230 4.572489 2.154180 6.497133 4.980336 5.505587 5.694693 6.323702 4.570932 6.054169 2.448445 4.300311 0.000000 4.557159 5.689769 7.683730 6.853614 8.523588 7.767531 5.907285 2.131440 3.235641 2.155232 3.742631 2.848392 4.834213 3.449308 3.791676 3.617889 6.964180 4.281456 4.118386 1.078881 4.415109 8.065754 3.159801 4.431629 2.547765 3.708956 4.713773 5.390954 3.901969 4.952739 4.699602 0.000000 6.276062 8.649957 2.616039 2.610006 2.013260 2.013322 3.306938 7.617447 7.747672 9.371895 5.290079 6.688848 4.568211 5.688217 6.134271 6.175920 2.186689 6.943717 6.982122 8.640985 7.317685 1.090703 8.822819 4.899648 7.256055 6.739812 5.255849 4.637597 6.217377 7.501044 7.569494 8.950091 0.000000 7.691646 7.893762 7.393735 7.780304 8.335497 8.674579 6.112848 3.137250 2.102783 2.154450 5.163065 4.486289 4.990256 5.374620 6.539471 4.778557 7.267543 7.128751 5.521466 3.144159 6.663924 8.432431 1.079500 6.188668 5.184389 4.722594 4.116309 5.312105 4.010278 8.116602 5.457453 4.173907 9.362171 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316466 0.1639373 0.1255029 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.49D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68220471468 -2061.68220471 1 2.055413111683e+03 -9.578211484375e+03 3.105121722236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0072 247.61 0.0081 0.000 93 95 -0.12937 93 96 0.37970 94 95 0.55238 94 96 0.16488 -2061.49819469 2 Singlet-A 5.5332 224.07 0.1241 0.000 93 95 -0.31829 94 95 -0.19665 94 96 0.58571 3 Singlet-A 5.6777 218.37 0.0001 0.000 94 97 -0.14088 94 98 0.67883 4 Singlet-A 5.9116 209.73 0.0945 0.000 92 95 0.58031 93 95 -0.28497 93 96 -0.13295 94 97 0.19784 5 Singlet-A 5.9439 208.59 0.0225 0.000 92 95 -0.22009 92 96 0.15947 93 96 -0.17448 94 97 0.59576 94 98 0.12895 6 Singlet-A 5.9828 207.23 0.0320 0.000 92 95 0.11916 92 96 0.60608 93 96 -0.21920 94 95 0.11295 94 97 -0.20096 7 Singlet-A 5.9920 206.92 0.0005 0.000 93 97 -0.13795 93 98 0.66137 8 Singlet-A 6.1281 202.32 0.4124 0.000 92 96 -0.29794 93 95 0.34988 93 96 -0.33208 94 95 0.26586 94 96 0.25012 9 Singlet-A 6.1443 201.79 0.5016 0.000 92 95 0.29098 93 95 0.37745 93 96 0.34665 94 95 -0.19926 94 96 0.20449 94 97 0.15920 10 Singlet-A 6.2986 196.84 0.0012 0.000 91 95 0.14592 91 96 -0.12911 91 97 0.48054 93 97 -0.34811 94 99 0.26196 PT38381S Tue Sep 14 00:52:14 2021 GINC-DEPAZ20 PAULAPLA 14-Sep-2021 0 Electronic spectrum tetraconazole CONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822047 RMSD=3.689e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.866408758 0.9466024965 -2.8582461101 0 -3.324817077 3.5171185668 1.2054764868 0 4.1112064698 -1.2521549222 0.1371662742 0 3.0579410086 -0.2590986794 -1.497925478 0 4.1697457103 1.1430492691 1.5615877158 0 3.0993943811 2.1378098003 -0.0884633494 0 2.0850928981 -0.3514033507 0.5402665938 0 -1.6266742418 -2.7558100173 0.0022679866 0 -1.1471327706 -3.474034908 1.0528056762 0 -3.3339075195 -3.0006000282 1.3534395238 0 0.1302400925 -1.1070201584 -0.7261647542 0 -0.7620445252 -2.3192379366 -1.0861265447 0 1.2427103435 -1.5103217953 0.2421742742 0 -0.7023763889 0.0675645255 -0.2460649139 0 -1.2096328001 1.0323662268 -1.1250496485 0 -1.054534637 0.2042865106 1.1023494875 0 3.229008598 -0.2236859059 -0.1283847687 0 -2.0073297587 2.0917960655 -0.7013399011 0 -1.8523462325 1.2453104438 1.5626384734 0 -2.9272739437 -2.4784565657 0.2046099789 0 -2.3171993597 2.1826052772 0.6488837065 0 3.930595644 1.1011457918 0.219315253 0 -2.2083295449 -3.5966665077 1.8324183808 0 0.619344941 -0.8304414727 -1.6605706517 0 -1.4112979577 -2.055420098 -1.9207012375 0 -0.1451875741 -3.1671354033 -1.3879397716 0 0.8764043128 -1.8455603739 1.2081466334 0 1.8491607083 -2.3078895639 -0.1880065237 0 -0.7021649331 -0.5230425066 1.8226187689 0 -2.3749928378 2.8227943007 -1.4086304932 0 -2.1059053307 1.3212093505 2.6120044559 0 -3.518198835 -1.9089356045 -0.4957033202 0 4.8696838308 1.2084998777 -0.3249479536 0 -2.1691355844 -4.1336457138 2.7680666896 Gaussian 16 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF91/ #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 tetraconazole CONF91 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2356.0393683075 34 34 34 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 -0.0423663788 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400478 0.000000 6.211577 8.898410 0.000000 4.324894 7.893529 2.183816 0.000000 6.703460 7.869656 2.787365 3.544397 0.000000 4.981793 6.696810 3.544931 2.780912 2.204057 0.000000 4.684663 6.683943 2.253659 2.260350 2.760845 2.760487 0.000000 4.740085 6.609163 5.933165 5.516318 7.157588 6.803784 4.455090 0.000000 5.909075 7.324059 5.781460 5.875771 7.060136 7.129396 4.523362 1.359940 0.000000 6.277520 6.519404 7.743778 7.516771 8.574262 8.358810 6.086465 2.190943 2.257544 0.000000 3.123531 6.086979 4.076089 3.144204 5.158898 4.444262 2.448725 2.517115 3.224775 4.462143 0.000000 3.717124 6.773648 5.136505 4.359592 6.581822 5.980913 3.824097 1.456977 2.461073 3.609739 1.547649 0.000000 4.483020 6.860424 2.882004 2.808660 4.165185 4.106758 1.463407 3.137222 3.197600 4.939764 1.529027 2.537276 0.000000 2.760997 4.569857 5.005907 3.976663 5.306774 4.331768 2.926403 2.981181 3.798394 4.347068 1.517694 2.531025 2.551757 0.000000 1.768934 4.009907 5.926513 4.474271 6.013982 4.567738 3.942501 3.974298 5.005458 5.188475 2.555649 3.381583 3.787948 1.400273 0.000000 4.033949 4.017421 5.453227 4.887598 5.327784 4.734097 3.237590 3.209314 3.679820 3.940797 2.542967 3.353081 2.992844 1.400332 2.381403 0.000000 5.059067 7.663252 1.380775 1.380638 2.368324 2.365387 1.331146 5.477808 5.577687 7.278662 3.277192 4.608374 2.395439 3.943915 4.719380 4.477344 0.000000 2.695443 2.720894 7.022933 5.640764 6.646595 5.143575 4.925316 4.913171 5.898766 5.649285 3.847369 4.599567 4.942493 2.451059 1.392208 2.779174 5.754040 0.000000 4.539330 2.730723 6.620670 5.978396 6.022960 5.295510 4.370145 4.300541 4.798904 4.501838 3.834414 4.572824 4.349311 2.445593 2.771659 1.390000 5.553168 2.422015 0.000000 5.035800 6.091527 7.144828 6.606586 8.082350 7.597140 5.455350 1.345149 2.208962 1.325818 3.477869 2.525781 4.281059 3.411085 4.128458 3.392668 6.564655 4.749132 4.106842 0.000000 3.991548 1.762389 7.306424 6.281946 6.632809 5.466733 5.080667 5.028209 5.790491 5.328763 4.324622 5.069059 5.145491 2.807487 2.386754 2.390334 6.095474 1.388297 1.389085 4.721765 0.000000 5.701449 7.710412 2.361650 2.358115 1.364054 1.363926 2.370399 6.768047 6.885515 8.419238 4.495846 5.951813 3.747668 4.769622 5.313567 5.141559 1.538928 6.089988 5.938663 7.735900 6.355236 0.000000 6.666662 7.228108 6.950335 7.068533 7.950981 8.046486 5.534877 2.096381 1.322487 1.360750 4.267739 3.498781 4.334903 4.473765 5.583185 4.038748 6.692264 6.230485 4.862535 2.101674 5.900219 7.896705 0.000000 2.607638 6.532375 3.950038 2.509908 5.184816 4.175246 2.687300 3.393623 4.179885 5.424210 1.090337 2.110625 2.114535 2.134054 2.664957 3.392088 3.086437 4.044628 4.561478 4.332823 4.799513 4.269588 5.277188 0.000000 3.191870 6.669912 5.947950 4.835246 7.314683 6.425466 4.602693 2.057849 3.305147 3.912773 2.168575 1.089791 3.466832 2.795360 3.195020 3.791093 5.300952 4.363656 4.819025 2.644634 5.038282 6.563490 4.134804 2.385739 0.000000 4.427731 7.843156 4.910192 4.327679 6.774663 6.352826 4.076822 2.072841 2.656185 4.208424 2.181257 1.091116 2.707132 3.475287 4.340273 4.288932 4.651406 5.620974 5.575839 3.278795 6.122582 6.116658 3.848605 2.473656 1.767139 0.000000 5.231551 6.812385 3.458768 3.820836 4.461256 4.742375 2.034575 2.923713 2.602069 4.368289 2.200855 2.858771 1.086125 2.875296 4.251802 2.818083 3.154606 5.240690 4.138264 3.984421 5.170880 4.357631 3.601621 3.053864 3.881664 3.087050 0.000000 5.009612 7.914705 2.517372 2.715618 4.511671 4.619225 2.100925 3.509739 3.446344 5.451614 2.164807 2.761366 1.090391 3.486616 4.625103 4.050616 2.500288 5.873097 5.421360 4.795578 6.182514 4.014948 4.712355 2.421517 3.700887 2.481042 1.763306 0.000000 4.908903 4.856137 5.151786 5.023353 5.155532 5.018388 3.072897 3.025499 3.082039 3.644789 2.744126 3.419167 2.693523 2.151341 3.371286 1.082571 4.398881 3.861503 2.125460 3.375308 3.362517 5.164401 3.422834 3.738113 4.106519 4.196324 2.149072 3.706421 0.000000 2.810215 2.866672 7.814440 6.246824 7.380877 5.672826 5.810860 5.802710 6.871417 6.516170 4.710137 5.398713 5.881227 3.426441 2.155021 3.860727 6.505759 1.081570 3.404417 5.568736 2.155585 6.736077 7.193167 4.730292 4.998790 6.391535 6.262000 6.757020 4.943071 0.000000 5.621416 2.878556 7.169345 6.786325 6.365447 5.920685 4.965299 4.864409 5.132710 4.665834 4.694680 5.360503 4.984666 3.421999 3.853869 2.152198 6.193363 3.403200 1.082230 4.572489 2.154180 6.497133 4.980336 5.505587 5.694693 6.323702 4.570932 6.054169 2.448445 4.300311 0.000000 4.557159 5.689769 7.683730 6.853614 8.523588 7.767531 5.907285 2.131440 3.235641 2.155232 3.742631 2.848392 4.834213 3.449308 3.791676 3.617889 6.964180 4.281456 4.118386 1.078881 4.415109 8.065754 3.159801 4.431629 2.547765 3.708956 4.713773 5.390954 3.901969 4.952739 4.699602 0.000000 6.276062 8.649957 2.616039 2.610006 2.013260 2.013322 3.306938 7.617447 7.747672 9.371895 5.290079 6.688848 4.568211 5.688217 6.134271 6.175920 2.186689 6.943717 6.982122 8.640985 7.317685 1.090703 8.822819 4.899648 7.256055 6.739812 5.255849 4.637597 6.217377 7.501044 7.569494 8.950091 0.000000 7.691646 7.893762 7.393735 7.780304 8.335497 8.674579 6.112848 3.137250 2.102783 2.154450 5.163065 4.486289 4.990256 5.374620 6.539471 4.778557 7.267543 7.128751 5.521466 3.144159 6.663924 8.432431 1.079500 6.188668 5.184389 4.722594 4.116309 5.312105 4.010278 8.116602 5.457453 4.173907 9.362171 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316466 0.1639373 0.1255029 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= 1012 RedAO= T EigKep= 1.32D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.51D-07 NBFU= 1008 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= 1135 1135 1135 1135 1135 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68527212202 -2061.76595474363 -0.080682621606 -2061.76584145902 0.000113284605 -2061.76670247426 -0.000861015236 -2061.76676059314 -0.000058118880 -2061.76676388180 -0.000003288660 -2061.76676461488 -0.000000733081 -2061.76676466398 -0.000000049100 -2061.76676467119 -0.000000007214 -2061.76676467159 -0.000000000397 -2061.76676467165 -0.000000000063 -2061.76676467164 0.000000000012 -2061.76676467 12 2.054998356136e+03 -9.578439323665e+03 3.105679757116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5305726310 LenY= 5304402660 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. PT36680.900S Tue Sep 14 01:13:22 2021 GINC-DEPAZ20 PAULAPLA 14-Sep-2021 0 Single Point tetraconazoleCONF91 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7667647 RMSD=4.256e-09 Dipole=0.5253222,-0.6795924,-1.2084911 Quadrupole=-3.0171513,-2.7250209,5.7421722,-1.6610308,2.3758416,2.9471657 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.866408758 0.9466024965 -2.8582461101 0 -3.324817077 3.5171185668 1.2054764868 0 4.1112064698 -1.2521549222 0.1371662742 0 3.0579410086 -0.2590986794 -1.497925478 0 4.1697457103 1.1430492691 1.5615877158 0 3.0993943811 2.1378098003 -0.0884633494 0 2.0850928981 -0.3514033507 0.5402665938 0 -1.6266742418 -2.7558100173 0.0022679866 0 -1.1471327706 -3.474034908 1.0528056762 0 -3.3339075195 -3.0006000282 1.3534395238 0 0.1302400925 -1.1070201584 -0.7261647542 0 -0.7620445252 -2.3192379366 -1.0861265447 0 1.2427103435 -1.5103217953 0.2421742742 0 -0.7023763889 0.0675645255 -0.2460649139 0 -1.2096328001 1.0323662268 -1.1250496485 0 -1.054534637 0.2042865106 1.1023494875 0 3.229008598 -0.2236859059 -0.1283847687 0 -2.0073297587 2.0917960655 -0.7013399011 0 -1.8523462325 1.2453104438 1.5626384734 0 -2.9272739437 -2.4784565657 0.2046099789 0 -2.3171993597 2.1826052772 0.6488837065 0 3.930595644 1.1011457918 0.219315253 0 -2.2083295449 -3.5966665077 1.8324183808 0 0.619344941 -0.8304414727 -1.6605706517 0 -1.4112979577 -2.055420098 -1.9207012375 0 -0.1451875741 -3.1671354033 -1.3879397716 0 0.8764043128 -1.8455603739 1.2081466334 0 1.8491607083 -2.3078895639 -0.1880065237 0 -0.7021649331 -0.5230425066 1.8226187689 0 -2.3749928378 2.8227943007 -1.4086304932 0 -2.1059053307 1.3212093505 2.6120044559 0 -3.518198835 -1.9089356045 -0.4957033202 0 4.8696838308 1.2084998777 -0.3249479536 0 -2.1691355844 -4.1336457138 2.7680666896