Gaussian 16 GINC-DUBNIO PAULAPLA Optimization diniconazole_E CONF14 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508846/Gau-5195.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508846/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF14/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diniconazole_E CONF14 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7287 1.7283 1.4086 0.9631 1.3416 1.4194 1.3461 1.3044 1.308 1.3486 1.549 1.5322 1.5288 1.5286 1.5136 1.0952 1.092 1.0899 1.0931 1.0907 1.0924 1.0909 1.0905 1.0927 1.0918 1.3347 1.4706 1.0845 1.394 1.3944 1.0752 1.3853 1.3839 1.0824 1.079 1.3846 1.0812 1.3853 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.8752 120.4344 109.1334 130.322 103.0397 102.8549 107.4305 114.1335 108.6641 108.8033 108.5232 109.1473 109.216 111.878 109.725 114.8482 104.8252 105.9847 110.0604 112.4291 111.5882 107.4107 107.2669 107.858 112.8707 109.2772 112.6339 106.433 108.4242 106.8478 112.4406 111.7869 110.0495 107.836 107.2802 107.204 117.9954 117.529 124.3938 125.6274 118.4585 115.9023 121.0802 121.6771 117.1685 110.1098 123.5382 126.3517 119.3891 118.3305 122.2764 121.9182 119.1933 118.8825 114.8612 121.7319 123.4041 118.5261 120.5408 120.933 118.921 120.1529 120.9242 119.1169 119.7075 121.1749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -163.5422 68.1776 -49.1595 176.8359 0.2729 148.8096 -28.0482 -35.4508 147.6915 -0.3367 179.5172 -176.4492 3.4047 -0.1302 179.273 0.2387 -179.61 -0.0656 -179.4575 58.7138 -174.6818 -58.8013 -62.0068 64.5975 -179.522 175.9406 -57.455 58.4255 173.4749 -66.8329 54.5067 -62.4966 57.1956 178.5352 56.1561 175.8484 -62.812 -68.3771 173.4069 54.8197 171.6698 53.4538 -65.1335 53.4098 -64.8062 176.6066 64.7023 -56.7613 -175.7704 -178.7704 59.7659 -59.2431 -60.3352 178.2012 59.1922 52.4831 -130.894 -72.7435 103.8795 172.0445 -11.3326 -179.7617 1.5444 3.6009 -175.093 -120.9775 62.2457 57.746 -119.0308 2.4562 -178.2903 179.3731 -1.3734 178.2343 -0.8601 1.337 -177.7573 179.8409 -0.0874 0.5798 -179.3485 -0.5152 179.9787 178.5818 -0.9243 179.996 0.3081 -0.076 -179.7639 179.9749 -0.339 -0.5229 179.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1978.3494751025 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.02D-07 NBFU= 577 Berny optimization. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00369 0.00400 0.00484 0.00676 0.01000 0.01197 0.01403 0.01859 0.01999 0.02139 0.02176 0.02195 0.02240 0.02268 0.02282 0.02288 0.02289 0.02294 0.02314 0.02511 0.02597 0.02682 0.02878 0.03448 0.04765 0.04998 0.05189 0.05363 0.05432 0.05448 0.05621 0.05651 0.05710 0.06035 0.07185 0.08329 0.14918 0.15192 0.15646 0.15729 0.15981 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16017 0.16028 0.16058 0.16168 0.16280 0.19753 0.20441 0.22238 0.22404 0.23270 0.23823 0.24520 0.24911 0.24999 0.25030 0.26136 0.26989 0.28422 0.29204 0.29666 0.29762 0.30619 0.32072 0.32650 0.33644 0.34467 0.34520 0.34552 0.34597 0.34624 0.34715 0.34829 0.34869 0.35175 0.35343 0.35589 0.35722 0.35851 0.35878 0.36125 0.36516 0.37058 0.39795 0.42998 0.43274 0.43853 0.45533 0.47003 0.47986 0.48211 0.49658 0.50861 0.52497 0.54861 0.56439 0.60719 0.63000 0.64462 -8.35898794e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32930 3.32954 2.71600 1.82398 2.58521 2.70866 2.55690 2.49199 2.49946 2.57486 2.94488 2.91215 2.90714 2.90695 2.86749 2.06142 2.06736 2.06396 2.06964 2.06297 2.06802 2.06435 2.06431 2.06864 2.06707 2.52839 2.78918 2.05179 2.64838 2.65025 2.03320 2.62863 2.62642 2.04768 2.04015 2.62575 2.04401 2.62797 2.04533 1.89122 2.11592 1.90396 2.26303 1.79500 1.80023 1.86947 1.97393 1.89808 1.90202 1.90317 1.91567 1.89953 1.94124 1.90136 2.00901 1.84472 1.86286 1.91905 1.94494 1.94082 1.88612 1.88250 1.88839 1.95883 1.90752 1.94576 1.87252 1.89465 1.88157 1.95161 1.94473 1.91520 1.88545 1.88214 1.88227 2.04102 2.05077 2.18817 2.19803 2.05873 2.02554 2.11692 2.12306 2.04254 1.92345 2.14040 2.21929 2.08915 2.05638 2.13752 2.12871 2.07320 2.08122 2.00213 2.12471 2.15633 2.06316 2.10687 2.11315 2.07191 2.10472 2.10653 2.07466 2.08616 2.12237 -2.82823 1.22376 -0.82484 3.12310 0.00426 2.31920 -0.74079 -0.85032 2.37287 -0.00341 -3.13598 -3.11973 0.03089 -0.00386 3.13150 0.00099 3.13304 0.00192 -3.13332 1.09784 -2.99303 -0.94204 -0.99797 1.19434 -3.03785 -3.13084 -0.93853 1.11247 3.08443 -1.10782 1.00066 -1.05758 1.03336 -3.14135 1.03326 3.12419 -1.05052 -1.20242 3.00563 0.92737 3.00366 0.92852 -1.14974 0.92058 -1.15455 3.05037 1.15701 -0.95504 -3.03850 -3.09316 1.07797 -1.00549 -1.01079 -3.12285 1.07688 0.97735 -2.25303 -1.19324 1.85957 3.04921 -0.18117 3.11372 0.01923 0.06136 -3.03313 -2.13844 1.04365 0.95684 -2.14426 0.03817 -3.12134 3.14106 -0.01845 3.11999 -0.00973 0.01724 -3.11248 3.13131 -0.00560 0.00732 -3.12959 -0.00508 -3.14068 3.12458 -0.01101 -3.13958 0.00586 -0.00269 -3.14043 3.13852 -0.00694 -0.00907 3.12865 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 0.00008 0.00009 -0.00000 0.00001 0.00001 0.00007 -0.00000 0.00011 0.00008 0.00002 0.00005 0.00001 -0.00001 0.00004 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00012 0.00001 -0.00013 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00002 0.00007 -0.00008 0.00001 0.00000 -0.00003 0.00003 -0.00006 -0.00006 -0.00001 0.00007 0.00004 0.00003 -0.00005 -0.00005 -0.00007 0.00008 0.00004 0.00007 -0.00005 -0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00012 0.00002 0.00009 0.00001 -0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00009 0.00007 -0.00002 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-0.00002 0.00015 0.00004 -0.00007 0.00010 -0.00001 -0.00005 0.00012 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00006 0.00007 -0.00001 -0.00003 -0.00001 -0.00000 0.00003 0.00004 -0.00009 -0.00006 -0.00005 0.00000 0.00003 0.00004 0.00006 0.00002 0.00005 0.00010 0.00006 0.00009 0.00004 -0.00000 0.00003 0.00004 0.00000 -0.00007 -0.00011 -0.00000 -0.00004 -0.00000 -0.00013 0.00002 -0.00010 -0.00008 -0.00006 0.00004 0.00006 -0.00010 0.00002 -0.00012 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00012 0.00003 -0.00000 -0.00009 0.00002 -0.00000 -0.00004 -0.00006 0.00001 0.00001 0.00009 0.00010 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00007 -0.00001 -0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00007 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00004 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00007 0.00000 -0.00003 0.00002 0.00005 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00008 0.00004 -0.00004 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00004 -0.00006 0.00004 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00076 0.00068 0.00074 -0.00006 0.00020 0.00054 0.00065 0.00022 0.00033 -0.00014 -0.00002 0.00015 0.00027 -0.00020 -0.00003 0.00002 -0.00011 0.00012 -0.00005 0.00007 0.00019 0.00011 0.00004 0.00015 0.00007 0.00007 0.00019 0.00011 -0.00005 -0.00006 -0.00005 -0.00002 -0.00002 -0.00001 -0.00005 -0.00006 -0.00005 -0.00014 -0.00014 -0.00014 -0.00019 -0.00020 -0.00019 -0.00017 -0.00017 -0.00017 -0.00011 -0.00012 -0.00013 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 0.00018 0.00006 0.00004 -0.00007 0.00012 0.00000 -0.00019 -0.00012 -0.00008 -0.00000 0.00037 0.00032 0.00029 0.00024 -0.00014 -0.00011 -0.00010 -0.00006 0.00010 0.00009 0.00005 0.00005 0.00006 0.00006 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 3.32934 3.32961 2.71599 1.82397 2.58515 2.70869 2.55688 2.49200 2.49947 2.57479 2.94491 2.91219 2.90716 2.90696 2.86750 2.06141 2.06736 2.06395 2.06963 2.06297 2.06801 2.06434 2.06430 2.06863 2.06707 2.52839 2.78922 2.05178 2.64838 2.65024 2.03319 2.62863 2.62643 2.04768 2.04015 2.62574 2.04400 2.62795 2.04532 1.89129 2.11592 1.90393 2.26305 1.79505 1.80025 1.86951 1.97394 1.89807 1.90203 1.90316 1.91564 1.89961 1.94128 1.90131 2.00900 1.84468 1.86282 1.91905 1.94493 1.94083 1.88612 1.88249 1.88840 1.95882 1.90752 1.94577 1.87253 1.89465 1.88157 1.95160 1.94472 1.91520 1.88546 1.88213 1.88228 2.04107 2.05075 2.18813 2.19796 2.05877 2.02557 2.11691 2.12307 2.04253 1.92345 2.14038 2.21932 2.08914 2.05637 2.13755 2.12871 2.07319 2.08123 2.00208 2.12471 2.15637 2.06312 2.10690 2.11316 2.07190 2.10475 2.10653 2.07464 2.08614 2.12240 -2.82747 1.22444 -0.82411 3.12304 0.00446 2.31974 -0.74015 -0.85010 2.37320 -0.00355 -3.13600 -3.11958 0.03116 -0.00406 3.13148 0.00101 3.13293 0.00204 -3.13338 1.09791 -2.99285 -0.94193 -0.99794 1.19449 -3.03778 -3.13076 -0.93834 1.11258 3.08438 -1.10788 1.00062 -1.05759 1.03333 -3.14136 1.03320 3.12413 -1.05056 -1.20256 3.00549 0.92723 3.00346 0.92833 -1.14993 0.92041 -1.15472 3.05020 1.15690 -0.95516 -3.03862 -3.09325 1.07788 -1.00559 -1.01089 -3.12295 1.07677 0.97753 -2.25297 -1.19319 1.85950 3.04933 -0.18116 3.11352 0.01911 0.06128 -3.03314 -2.13807 1.04396 0.95713 -2.14402 0.03802 -3.12145 3.14096 -0.01851 3.12009 -0.00964 0.01729 -3.11243 3.13137 -0.00554 0.00734 -3.12958 -0.00509 -3.14070 3.12458 -0.01103 -3.13957 0.00589 -0.00267 -3.14040 3.13851 -0.00697 -0.00908 3.12863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001506 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.878750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7618 1.7619 1.4372 0.9652 1.368 1.4334 1.3531 1.3187 1.3227 1.3626 1.5584 1.541 1.5384 1.5383 1.5174 1.0909 1.094 1.0922 1.0952 1.0917 1.0943 1.0924 1.0924 1.0947 1.0938 1.338 1.476 1.0858 1.4015 1.4024 1.0759 1.391 1.3898 1.0836 1.0796 1.3895 1.0816 1.3907 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3587 121.2334 109.089 129.6621 102.8459 103.1455 107.113 113.098 108.7522 108.9776 109.0434 109.7597 108.8352 111.2247 108.9398 115.1076 105.6945 106.7342 109.9532 111.4367 111.2008 108.0669 107.8593 108.197 112.2328 109.2931 111.4841 107.2876 108.5553 107.8063 111.8191 111.4249 109.7327 108.0282 107.8386 107.8461 116.9419 117.5002 125.3727 125.9377 117.9566 116.0551 121.2904 121.6422 117.0291 110.2055 122.6361 127.1562 119.6993 117.8221 122.471 121.966 118.7856 119.2449 114.7135 121.7368 123.5486 118.2102 120.7146 121.0746 118.7119 120.5918 120.6954 118.8692 119.5279 121.6026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -162.0458 70.1163 -47.2601 178.9406 0.2441 132.8804 -42.4443 -48.7198 135.9556 -0.1954 -179.6782 -178.7475 1.7697 -0.2214 179.4219 0.0566 179.5101 0.11 -179.5261 62.9017 -171.4882 -53.9747 -57.1797 68.4304 -174.0561 -179.3839 -53.7737 63.7398 176.7251 -63.4734 57.3337 -60.5946 59.2069 -179.986 59.2012 179.0027 -60.1902 -68.8936 172.2101 53.1342 172.0968 53.2005 -65.8754 52.7456 -66.1508 174.7734 66.292 -54.7197 -174.0931 -177.2251 61.7632 -57.6102 -57.9142 -178.926 61.7006 55.998 -129.0889 -68.3674 106.5457 174.7069 -10.38 178.4029 1.1017 3.5154 -173.7857 -122.5236 59.7966 54.8229 -122.857 2.1869 -178.8396 179.9695 -1.057 178.7623 -0.5574 0.988 -178.3317 179.4109 -0.3208 0.4192 -179.3126 -0.2912 -179.9478 179.0255 -0.6311 -179.8847 0.3357 -0.1539 -179.9336 179.8242 -0.3976 -0.5196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493396547 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358197 0.000000 6.087999 7.701095 0.000000 4.780269 8.233643 2.932506 0.000000 4.576026 8.720547 4.268246 1.341617 0.000000 6.713814 10.379476 4.204931 2.175695 2.235915 0.000000 4.928545 7.372708 2.412471 3.242593 4.205427 4.815488 0.000000 4.737387 6.784341 1.408635 2.514433 3.696237 4.341818 1.549014 0.000000 6.054733 7.528375 2.827630 4.620853 5.688608 6.043394 1.532180 2.483727 0.000000 5.732266 8.830454 2.988525 3.152778 3.944770 4.082062 1.528813 2.583257 2.488947 0.000000 3.815662 6.709092 3.737444 3.811725 4.409322 5.595240 1.528562 2.500281 2.484382 2.491336 0.000000 3.978610 6.873855 2.421584 1.419384 2.396625 3.563760 2.580840 1.513563 3.874557 3.175787 2.999157 0.000000 3.012159 5.989627 3.550253 2.355275 2.774586 4.458240 3.528270 2.520833 4.763371 4.310262 3.438587 1.334705 0.000000 2.701186 4.519500 4.150666 3.758967 4.223996 5.894481 3.983394 3.047771 4.906845 5.125706 3.624783 2.496173 1.470612 0.000000 6.119010 9.334395 2.908239 1.346092 2.189922 1.308027 3.742022 3.100008 4.909649 3.276974 4.672535 2.509836 3.599986 4.942945 0.000000 1.728655 3.971453 5.333519 4.735943 4.943657 6.861273 4.632473 4.079855 5.522788 5.773718 3.809004 3.569703 2.494467 1.393959 6.014865 0.000000 3.979020 3.978885 4.118291 4.520529 5.223231 6.574327 4.488223 3.341591 5.067741 5.774788 4.417274 3.204430 2.502119 1.394368 5.496083 2.379579 0.000000 5.844731 9.980365 4.799848 2.071507 1.304416 1.348584 4.976856 4.544915 6.387852 4.370324 5.393997 3.429849 3.998332 5.465926 2.077143 6.243340 6.364924 0.000000 2.679610 2.689419 6.255373 6.050380 6.323006 8.197095 5.564360 5.064585 6.181819 6.846618 4.683901 4.800765 3.778404 2.434073 7.290532 1.385336 2.771430 7.619853 0.000000 4.492019 2.697918 5.239660 5.877996 6.544153 7.952551 5.440727 4.479593 5.771044 6.845353 5.194979 4.528554 3.779615 2.429010 6.860038 2.763483 1.383945 7.718587 2.412866 0.000000 3.964423 1.728272 6.196470 6.515455 6.997848 8.660132 5.902828 5.212089 6.278588 7.308576 5.294921 5.171506 4.261398 2.791243 7.637495 2.380850 2.385055 8.253480 1.384630 1.385257 0.000000 4.515855 5.773249 2.055510 3.383850 4.468451 5.339323 2.113553 1.095213 2.624946 3.470653 2.643402 2.098415 2.578350 2.529498 4.097357 3.526393 2.536882 5.445942 4.294088 3.511498 4.268169 0.000000 6.436734 8.057183 3.859282 5.363947 6.305573 6.678277 2.165125 3.445120 1.091974 2.744658 2.687039 4.712161 5.556770 5.677436 5.651848 6.098720 5.948096 6.971339 6.701209 6.560797 6.902330 3.595809 0.000000 6.950179 8.254468 2.572757 4.816589 5.993720 5.957616 2.193139 2.800992 1.089935 2.736259 3.457036 4.244052 5.288095 5.553132 4.816571 6.342159 5.567431 6.523954 7.029009 6.326679 7.005640 3.088221 1.758583 0.000000 5.930338 6.647579 3.122241 5.103712 6.189448 6.740821 2.185147 2.687956 1.093093 3.458253 2.764749 4.102161 4.763536 4.585060 5.533286 5.148660 4.529921 7.018665 5.598357 5.024779 5.526084 2.363218 1.759503 1.764517 0.000000 5.322017 9.027790 3.503817 2.633025 3.114563 3.448193 2.196127 2.940899 3.461738 1.090682 2.717998 2.983210 4.019923 5.036880 2.887024 5.620262 5.889231 3.504409 6.816714 7.040918 7.432673 3.883949 3.713212 3.785602 4.334402 0.000000 6.235808 9.339805 3.926525 4.187417 4.839896 4.967264 2.152516 3.510290 2.658187 1.092401 2.756224 4.184576 5.225910 5.922977 4.293793 6.403869 6.594642 5.215449 7.393370 7.559604 7.906451 4.255457 2.457156 2.964074 3.687219 1.748439 0.000000 6.609230 9.452639 2.693914 3.277540 4.215365 3.776165 2.193375 2.835228 2.802670 1.090870 3.464683 3.508120 4.785566 5.683690 2.961513 6.511282 6.169735 4.394737 7.589833 7.292638 7.920963 3.809086 3.186036 2.607003 3.800463 1.769647 1.753311 0.000000 3.088260 6.867249 4.111931 3.349755 3.652716 5.141058 2.190520 2.803889 3.459381 2.764991 1.090528 2.712767 2.960118 3.378981 4.382960 3.462674 4.449174 4.706932 4.537842 5.336587 5.357320 3.081851 3.702452 4.335629 3.779392 2.541964 3.152669 3.765161 0.000000 3.518082 5.675155 4.016951 4.388983 5.023532 6.356328 2.184113 2.730377 2.741589 3.460735 1.092702 3.290535 3.420251 3.148452 5.346346 3.176498 3.792859 6.122920 3.819899 4.350275 4.346417 2.411267 3.027673 3.771790 2.570772 3.751448 3.748323 4.335359 1.764433 0.000000 4.447210 7.349412 4.554726 4.675524 5.174965 6.250477 2.161639 3.458424 2.710859 2.720493 1.091758 4.027909 4.492772 4.648757 5.424954 4.653145 5.434618 6.057229 5.405302 6.098112 6.070245 3.624966 2.452713 3.705739 3.102471 3.009442 2.533036 3.747918 1.757415 1.758303 0.000000 2.969234 6.517220 4.418016 2.526226 2.417742 4.357604 4.400558 3.488140 5.738269 4.949544 4.208533 2.082605 1.084543 2.175406 3.784914 2.868932 3.263080 3.632728 4.184332 4.464023 4.818020 3.656581 6.480230 6.252311 5.809447 4.444462 5.856877 5.420423 3.506359 4.278851 5.192299 0.000000 6.292936 7.444484 0.963073 3.253988 4.567186 4.524896 3.240313 1.946667 3.587721 3.924069 4.418350 2.658793 3.563815 4.046921 3.246988 5.343742 3.759639 5.113184 6.191466 4.866517 5.971635 2.243201 4.661479 3.321411 3.652348 4.349438 4.880825 3.623587 4.733816 4.527830 5.317852 4.405827 0.000000 6.746676 9.433222 2.297326 2.137149 3.216446 2.129405 3.653171 2.961117 4.537365 3.259057 4.856021 2.865248 4.078566 5.254405 1.075233 6.425763 5.571697 3.130098 7.608240 6.889118 7.790386 3.942229 5.342731 4.229222 5.156485 3.218583 4.262347 2.659356 4.803327 5.477261 5.589817 4.472838 2.628266 0.000000 4.841437 4.827022 3.556281 4.291826 5.158121 6.179968 4.509280 3.137674 5.024228 5.703399 4.792461 3.092105 2.712012 2.141987 5.057192 3.364546 1.082386 6.161273 3.853548 2.129304 3.362318 2.460845 6.014009 5.317443 4.551434 5.875603 6.606542 5.908100 4.884564 4.321434 5.840992 3.487453 2.996911 4.990797 0.000000 6.312641 10.737535 5.877352 3.110968 2.084755 2.141282 5.926744 5.580637 7.363015 5.233455 6.209383 4.412162 4.818045 6.262815 3.118320 6.913828 7.238926 1.078990 8.295104 8.569232 9.021217 6.458527 7.878922 7.529263 8.015237 4.279116 5.976494 5.296655 5.425435 6.957938 6.797103 4.276802 6.185096 4.141349 7.091652 0.000000 2.817643 2.841698 7.205862 6.858125 7.002821 8.980087 6.270742 5.953539 6.874401 7.501857 5.198522 5.671477 4.641072 3.410084 8.137347 2.147177 3.852611 8.306780 1.081192 3.394905 2.150640 5.222791 7.264566 7.793793 6.303013 7.428245 7.946271 8.327795 5.003242 4.338442 5.764559 4.930730 7.206007 8.513397 4.934712 8.904565 0.000000 5.572993 2.855540 5.586132 6.587222 7.355427 8.580875 6.080305 5.055395 6.214061 7.504839 6.005711 5.259950 4.642833 3.403662 7.443350 3.844442 2.141702 8.467449 3.394557 1.081019 2.150970 4.056232 7.040560 6.644883 5.382916 7.795308 8.225494 7.846204 6.253739 5.156383 6.891078 5.347736 5.089329 7.346279 2.449840 9.354471 4.291758 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446328 0.1521196 0.1387691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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1.433362 2.441224 3.594596 2.595724 1.517410 3.887503 3.214498 2.986068 0.000000 3.053260 6.038215 3.568928 2.369760 2.889366 4.480080 3.574866 2.538360 4.786538 4.389888 3.481882 1.337965 0.000000 2.741276 4.562466 4.185840 3.781071 4.321235 5.926303 4.067460 3.083828 4.947982 5.236953 3.753421 2.507322 1.475969 0.000000 6.168500 9.375411 2.962999 1.353051 2.216519 1.322656 3.816191 3.156381 5.037173 3.350449 4.674938 2.522095 3.573009 4.933656 0.000000 1.761788 4.007813 5.398693 4.761189 4.998794 6.895075 4.761825 4.141491 5.601171 5.954437 3.995385 3.596894 2.508238 1.401464 6.029442 0.000000 4.025435 4.017366 4.120242 4.549787 5.359034 6.616892 4.536584 3.349868 5.069400 5.826828 4.535394 3.206171 2.513407 1.402450 5.476722 2.391101 0.000000 5.858144 10.102424 4.821478 2.100637 1.318705 1.362557 4.825082 4.526795 6.277682 4.168659 5.129248 3.476717 4.088121 5.552996 2.103736 6.300713 6.488208 0.000000 2.706730 2.720113 6.323878 6.081835 6.385181 8.238800 5.700696 5.128234 6.263153 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3.811303 1.773159 1.766947 0.000000 3.372745 7.183154 4.129596 3.206088 3.286574 4.959848 2.192895 2.825241 3.477066 2.763701 1.092384 2.708805 3.051291 3.581680 4.318056 3.744995 4.631565 4.377660 4.843393 5.564709 5.632981 3.185733 3.735232 4.341291 3.785217 2.526107 3.162240 3.754578 0.000000 3.571744 5.896398 4.066071 4.258303 4.722236 6.237534 2.189723 2.725489 2.777441 3.482500 1.094676 3.221570 3.384973 3.210541 5.318385 3.280033 3.885444 5.867012 3.981580 4.497826 4.519557 2.475574 3.112009 3.788742 2.581448 3.752729 3.795441 4.340008 1.769686 0.000000 4.665185 7.595394 4.589540 4.589185 4.848847 6.145452 2.167739 3.472963 2.717613 2.763443 1.093849 4.030545 4.549528 4.780161 5.455062 4.854832 5.546214 5.764461 5.639267 6.251029 6.273571 3.678738 2.486768 3.726965 3.068050 3.051648 2.594352 3.787621 1.766887 1.768825 0.000000 2.967400 6.574687 4.430809 2.528288 2.584325 4.359464 4.427317 3.498256 5.751073 5.015133 4.211554 2.081128 1.085760 2.182923 3.720964 2.868137 3.296870 3.746196 4.197030 4.500997 4.840961 3.690430 6.513281 6.236499 5.795216 4.520729 5.930313 5.462415 3.543855 4.203930 5.215016 0.000000 6.372787 7.469434 0.965206 3.319125 4.680282 4.618625 3.259207 1.967526 3.618588 3.888372 4.460036 2.684280 3.577989 4.057241 3.307388 5.374059 3.734335 5.233780 6.218219 4.845099 5.971813 2.238566 4.679836 3.282284 3.744799 4.300310 4.849227 3.526406 4.768446 4.572176 5.351267 4.427342 0.000000 6.801068 9.424422 2.393326 2.135077 3.240774 2.150829 3.866217 3.068941 4.824528 3.494244 4.994212 2.855150 3.993485 5.190602 1.075921 6.411945 5.468055 3.159204 7.598929 6.806149 7.744930 4.001257 5.624835 4.536033 5.427172 3.351828 4.514417 2.941807 4.856526 5.569782 5.778904 4.336713 2.640323 0.000000 4.885584 4.869400 3.510787 4.315028 5.317708 6.218776 4.505039 3.106905 4.982365 5.683958 4.855759 3.074811 2.715957 2.145825 5.013083 3.374884 1.083584 6.304353 3.870167 2.139466 3.373668 2.442861 6.006642 5.179779 4.531929 5.870804 6.600079 5.812309 4.999037 4.373656 5.893916 3.525779 2.932745 4.831196 0.000000 6.314540 10.884918 5.886906 3.141749 2.098159 2.155921 5.717425 5.543739 7.184940 4.962537 5.868257 4.463278 4.935806 6.375907 3.145435 6.984833 7.399879 1.079599 8.375472 8.727123 9.137871 6.459744 7.605052 7.413545 7.864260 3.936790 5.617703 5.140652 5.023652 6.634993 6.400677 4.442536 6.313362 4.172417 7.281436 0.000000 2.836205 2.865564 7.285802 6.889090 7.042048 9.020338 6.424246 6.025674 6.973377 7.717975 5.429790 5.705695 4.662156 3.424810 8.167755 2.154489 3.868349 8.354507 1.081644 3.408733 2.156874 5.310047 7.454039 7.826924 6.325506 7.674665 8.212070 8.475853 5.327476 4.505745 6.028714 4.939313 7.240690 8.526435 4.951804 8.958287 0.000000 5.619881 2.875348 5.588985 6.628738 7.504809 8.639647 6.130367 5.067501 6.206410 7.547565 6.151460 5.271122 4.665045 3.420517 7.436719 3.858395 2.152726 8.610540 3.406632 1.082340 2.154552 4.079550 7.090215 6.525704 5.380943 7.861197 8.289720 7.799754 6.465183 5.306424 7.027049 5.395941 5.057976 7.250180 2.470102 9.540585 4.302493 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415658 0.1491977 0.1355077 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1962.2190680150 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491381537 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 601 A 580 A 580 926 601 85 85 1960.8978824964 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490705769 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 601 A 580 A 580 926 601 85 85 1961.3653016361 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490442691 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 601 A 580 A 580 926 601 85 85 1962.5606646224 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492788082 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 601 A 580 A 580 926 601 85 85 1962.0417079786 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492214859 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 601 A 580 A 580 926 601 85 85 1961.8073447428 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492107041 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 601 A 580 A 580 926 601 85 85 1961.8691918949 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492005637 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 601 A 580 A 580 926 601 85 85 1961.5840063022 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491447884 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 601 A 580 A 580 926 601 85 85 1961.7852074932 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491758236 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 601 A 580 A 580 926 601 85 85 1961.8278534421 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491835107 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 601 A 580 A 580 926 601 85 85 1961.8252417039 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491844855 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= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.72D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.43224073927 -1741.65879925958 -0.226558520307 -1741.98058557409 -0.321786314508 -1742.00034733376 -0.019761759677 -1742.01554665284 -0.015199319073 -1742.01610648894 -0.000559836104 -1742.01615091763 -0.000044428692 -1742.01615532815 -0.000004410520 -1742.01615562875 -0.000000300597 -1742.01615568455 -0.000000055799 -1742.01615568764 -0.000000003087 -1742.01615568814 -0.000000000502 -1742.01615568832 -0.000000000186 -1742.01615568840 -0.000000000080 -1742.01615568850 -0.000000000099 -1742.01615569 15 1.736894776123e+03 -8.054503647578e+03 2.597297541677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. -1.17109448e+00 1.02823156e+00 -8.18188652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004470011 -0.010288929 -0.010337079 0.014884895 0.003757747 -0.000574195 -0.008315370 0.009268900 0.008275883 0.005772747 0.010068090 0.000246015 0.008070647 -0.015404343 -0.007184865 -0.015078012 -0.001208408 0.003717154 -0.000172239 0.000725806 -0.002250261 0.009968407 -0.006020181 -0.006959776 0.001260016 0.005452898 -0.001164330 -0.005676764 -0.000867320 -0.001859725 0.003604703 -0.003052642 -0.003986122 0.004365585 0.002523556 0.001930886 0.001651707 -0.002229180 0.002331328 -0.002995048 -0.000822883 0.001392480 -0.000688701 0.015646435 0.005469233 0.002907948 0.004309344 0.003940273 -0.001637973 0.002913859 0.004009616 -0.010249100 -0.014188207 -0.002055092 0.003289242 -0.002082308 -0.003326673 0.000319031 0.003297240 0.003852229 -0.007337158 -0.001845388 -0.000063007 -0.002258469 0.000343649 0.000528023 -0.000386366 -0.000186770 -0.001687852 -0.001232319 -0.000165151 0.001646176 0.001520588 -0.000251590 0.000854345 0.000611280 -0.001557487 0.001323506 0.000347145 0.000863140 -0.001559937 0.000175004 0.000473256 0.002135060 -0.000600303 -0.000903510 0.000782805 0.001198569 0.000097931 0.001069502 -0.000783638 0.000800699 -0.001300499 -0.000273344 -0.000113043 -0.000623669 0.000450310 0.000315018 0.001979377 0.001689012 0.000279830 -0.000714983 -0.001166250 0.000240401 0.000235146 -0.000252408 -0.000626525 -0.000151983 0.000418953 -0.000194002 -0.000424232 0.001067684 0.000630068 0.000505245 0.015646435 0.004764224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02022314408 -1742.02022741745 -0.000004273372 -1742.02022742409 -0.000000006640 -1742.02022747023 -0.000000046135 -1742.02022747276 -0.000000002533 -1742.02022747364 -0.000000000877 -1742.02022747348 0.000000000155 -1742.02022747347 0.000000000017 -1742.02022747352 -0.000000000048 -1742.02022747 9 1.736273533063e+03 -8.020989448913e+03 2.580924279869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT135436.800S Tue Jul 6 11:32:09 2021 -1.30239459e+00 1.07052493e+00 -8.49546263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1742.0202275 4.236E-9 1.073E-5 -16.3293511,4.7061122,11.6232389,-1.3081022,3.6054863,3.7084471 C01 [X(C15H17Cl2N3O1)] 1.2775752 1.1344859 0.8029493 0.000002130 -0.000007419 0.000000118 0.000015498 0.000011027 0.000006789 0.000004326 -0.000013026 0.000019341 0.000003148 0.000007146 -0.000020697 -0.000018992 0.000023675 0.000044561 0.000023105 -0.000029874 -0.000036107 0.000013504 -0.000002817 0.000000615 -0.000010135 -0.000000738 -0.000008568 0.000000673 0.000000259 -0.000007118 -0.000001805 0.000000066 -0.000005667 -0.000000082 -0.000001833 -0.000001006 0.000003325 0.000006264 -0.000000977 -0.000012422 -0.000010968 0.000000926 0.000003972 0.000007089 -0.000003570 0.000008710 -0.000025105 0.000005383 0.000001567 0.000022314 0.000020290 -0.000003938 -0.000000101 -0.000000368 -0.000020071 0.000005591 0.000006661 0.000014520 -0.000002198 -0.000006923 0.000010031 0.000006479 0.000003650 -0.000035116 -0.000000678 0.000011626 -0.000001256 0.000000115 0.000007826 0.000001596 -0.000000880 -0.000002183 -0.000001228 -0.000001114 -0.000006478 -0.000002983 -0.000000012 -0.000003168 0.000001183 0.000000097 -0.000007719 0.000000669 -0.000004037 -0.000001916 -0.000000881 -0.000005476 -0.000009335 0.000003232 -0.000000445 -0.000001637 0.000000291 0.000000431 -0.000000942 0.000004105 -0.000004848 -0.000000853 0.000000823 0.000005415 0.000004175 0.000001203 0.000016900 -0.000007841 -0.000003251 -0.000005680 -0.000009997 -0.000003832 0.000001744 0.000002832 0.000001009 -0.000006750 -0.000004380 0.000001737 0.000005194 0.000009555 -0.000004366 0.000004192 0.000003102 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization diniconazole_E CONF14 octanol EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization diniconazole_E CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7618 1.7619 1.4372 0.9652 1.368 1.4334 1.3531 1.3187 1.3227 1.3626 1.5584 1.541 1.5384 1.5383 1.5174 1.0909 1.094 1.0922 1.0952 1.0917 1.0943 1.0924 1.0924 1.0947 1.0938 1.338 1.476 1.0858 1.4015 1.4024 1.0759 1.391 1.3898 1.0836 1.0796 1.3895 1.0816 1.3907 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3587 121.2334 109.089 129.6621 102.8459 103.1455 107.113 113.098 108.7522 108.9776 109.0434 109.7597 108.8352 111.2247 108.9398 115.1076 105.6945 106.7342 109.9532 111.4367 111.2008 108.0669 107.8593 108.197 112.2328 109.2931 111.4841 107.2876 108.5553 107.8063 111.8191 111.4249 109.7327 108.0282 107.8386 107.8461 116.9419 117.5002 125.3727 125.9377 117.9566 116.0551 121.2904 121.6422 117.0291 110.2055 122.6361 127.1562 119.6993 117.8221 122.471 121.966 118.7856 119.2449 114.7135 121.7368 123.5486 118.2102 120.7146 121.0746 118.7119 120.5918 120.6954 118.8692 119.5279 121.6026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -162.0458 70.1163 -47.2601 178.9406 0.2441 132.8804 -42.4443 -48.7198 135.9556 -0.1954 -179.6782 -178.7475 1.7697 -0.2214 179.4219 0.0566 179.5101 0.11 -179.5261 62.9017 -171.4882 -53.9747 -57.1797 68.4304 -174.0561 -179.3839 -53.7737 63.7398 176.7251 -63.4734 57.3337 -60.5946 59.2069 -179.986 59.2012 179.0027 -60.1902 -68.8936 172.2101 53.1342 172.0968 53.2005 -65.8754 52.7456 -66.1508 174.7734 66.292 -54.7197 -174.0931 -177.2251 61.7632 -57.6102 -57.9142 -178.926 61.7006 55.998 -129.0889 -68.3674 106.5457 174.7069 -10.38 178.4029 1.1017 3.5154 -173.7857 -122.5236 59.7966 54.8229 -122.857 2.1869 -178.8396 179.9695 -1.057 178.7623 -0.5574 0.988 -178.3317 179.4109 -0.3208 0.4192 -179.3126 -0.2912 -179.9478 179.0255 -0.6311 -179.8847 0.3357 -0.1539 -179.9336 179.8242 -0.3976 -0.5196 179.2586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00269 0.00356 0.00368 0.00455 0.00521 0.00759 0.00974 0.01195 0.01521 0.01680 0.01748 0.02111 0.02193 0.02258 0.02469 0.02524 0.02664 0.02773 0.02929 0.03037 0.03546 0.03658 0.04446 0.04471 0.04533 0.04537 0.04638 0.04684 0.04749 0.04891 0.05175 0.05746 0.05889 0.07187 0.07249 0.07789 0.10831 0.11302 0.11649 0.11762 0.11862 0.11903 0.12248 0.12312 0.12411 0.13338 0.13658 0.14197 0.14414 0.14555 0.15206 0.15346 0.15438 0.15584 0.16116 0.17473 0.17758 0.18241 0.18389 0.18606 0.19588 0.20289 0.21464 0.22393 0.22823 0.24884 0.25065 0.25337 0.25503 0.27197 0.27493 0.28685 0.29641 0.31179 0.32327 0.32825 0.32940 0.33013 0.33105 0.33201 0.33269 0.33468 0.33740 0.34081 0.34145 0.34271 0.35027 0.35502 0.35778 0.36223 0.36391 0.36687 0.36920 0.38028 0.40052 0.40981 0.42021 0.43254 0.44095 0.46185 0.46589 0.46912 0.50326 0.50441 0.52106 0.56847 0.63161 Angle between quadratic step and forces= 76.35 degrees. 1 2 0.00108628 0.00000074 0.00000064 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32930 3.32954 2.71600 1.82398 2.58521 2.70866 2.55690 2.49199 2.49946 2.57486 2.94488 2.91215 2.90714 2.90695 2.86749 2.06142 2.06736 2.06396 2.06964 2.06297 2.06802 2.06435 2.06431 2.06864 2.06707 2.52839 2.78918 2.05179 2.64838 2.65025 2.03320 2.62863 2.62642 2.04768 2.04015 2.62575 2.04401 2.62797 2.04533 1.89122 2.11592 1.90396 2.26303 1.79500 1.80023 1.86947 1.97393 1.89808 1.90202 1.90317 1.91567 1.89953 1.94124 1.90136 2.00901 1.84472 1.86286 1.91905 1.94494 1.94082 1.88612 1.88250 1.88839 1.95883 1.90752 1.94576 1.87252 1.89465 1.88157 1.95161 1.94473 1.91520 1.88545 1.88214 1.88227 2.04102 2.05077 2.18817 2.19803 2.05873 2.02554 2.11692 2.12306 2.04254 1.92345 2.14040 2.21929 2.08915 2.05638 2.13752 2.12871 2.07320 2.08122 2.00213 2.12471 2.15633 2.06316 2.10687 2.11315 2.07191 2.10472 2.10653 2.07466 2.08616 2.12237 -2.82823 1.22376 -0.82484 3.12310 0.00426 2.31920 -0.74079 -0.85032 2.37287 -0.00341 -3.13598 -3.11973 0.03089 -0.00386 3.13150 0.00099 3.13304 0.00192 -3.13332 1.09784 -2.99303 -0.94204 -0.99797 1.19434 -3.03785 -3.13084 -0.93853 1.11247 3.08443 -1.10782 1.00066 -1.05758 1.03336 -3.14135 1.03326 3.12419 -1.05052 -1.20242 3.00563 0.92737 3.00366 0.92852 -1.14974 0.92058 -1.15455 3.05037 1.15701 -0.95504 -3.03850 -3.09316 1.07797 -1.00549 -1.01079 -3.12285 1.07688 0.97735 -2.25303 -1.19324 1.85957 3.04921 -0.18117 3.11372 0.01923 0.06136 -3.03313 -2.13844 1.04365 0.95684 -2.14426 0.03817 -3.12134 3.14106 -0.01845 3.11999 -0.00973 0.01724 -3.11248 3.13131 -0.00560 0.00732 -3.12959 -0.00508 -3.14068 3.12458 -0.01101 -3.13958 0.00586 -0.00269 -3.14043 3.13852 -0.00694 -0.00907 3.12865 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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1.91563 1.89966 1.94125 1.90127 2.00900 1.84473 1.86279 1.91906 1.94495 1.94082 1.88611 1.88248 1.88840 1.95881 1.90754 1.94580 1.87252 1.89464 1.88155 1.95163 1.94473 1.91520 1.88544 1.88213 1.88227 2.04113 2.05078 2.18804 2.19786 2.05883 2.02561 2.11694 2.12304 2.04254 1.92346 2.14035 2.21934 2.08913 2.05636 2.13756 2.12870 2.07319 2.08123 2.00207 2.12472 2.15638 2.06309 2.10691 2.11318 2.07189 2.10473 2.10654 2.07463 2.08612 2.12242 -2.82477 1.22714 -0.82134 3.12287 0.00441 2.32048 -0.73940 -0.84952 2.37378 -0.00359 -3.13604 -3.11948 0.03126 -0.00394 3.13143 0.00111 3.13304 0.00189 -3.13335 1.09796 -2.99281 -0.94189 -0.99787 1.19455 -3.03772 -3.13070 -0.93828 1.11264 3.08444 -1.10781 1.00068 -1.05760 1.03333 -3.14136 1.03319 3.12412 -1.05057 -1.20247 3.00558 0.92731 3.00358 0.92844 -1.14982 0.92054 -1.15459 3.05033 1.15686 -0.95519 -3.03865 -3.09325 1.07788 -1.00558 -1.01090 -3.12296 1.07677 0.97708 -2.25341 -1.19367 1.85902 3.04881 -0.18168 3.11346 0.01907 0.06121 -3.03318 -2.13756 1.04442 0.95763 -2.14358 0.03788 -3.12155 3.14087 -0.01856 3.12017 -0.00955 0.01732 -3.11240 3.13144 -0.00549 0.00737 -3.12957 -0.00508 -3.14070 3.12459 -0.01103 -3.13954 0.00590 -0.00262 -3.14037 3.13846 -0.00701 -0.00911 3.12861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.004397 0.001086 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.442633e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1961.8252417039 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491844855 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.413880 0.000000 6.197746 7.772289 0.000000 4.817282 8.296370 2.955313 0.000000 4.574681 8.840218 4.282243 1.368032 0.000000 6.751221 10.456613 4.244107 2.194628 2.257869 0.000000 5.096064 7.506835 2.437285 3.208217 4.019778 4.791838 0.000000 4.836514 6.854643 1.437245 2.515549 3.655395 4.367907 1.558362 0.000000 6.178546 7.599383 2.885153 4.619953 5.538127 6.076953 1.541045 2.493318 0.000000 5.985438 8.992127 2.943040 3.124034 3.738021 4.024309 1.538393 2.583824 2.506669 0.000000 3.997813 6.944149 3.777510 3.709042 4.103742 5.485273 1.538294 2.517169 2.507616 2.516569 0.000000 4.039282 6.922736 2.438706 1.433362 2.441224 3.594596 2.595724 1.517410 3.887503 3.214498 2.986068 0.000000 3.053260 6.038215 3.568928 2.369760 2.889366 4.480080 3.574866 2.538360 4.786538 4.389888 3.481882 1.337965 0.000000 2.741276 4.562466 4.185840 3.781071 4.321235 5.926303 4.067460 3.083828 4.947982 5.236953 3.753421 2.507322 1.475969 0.000000 6.168500 9.375411 2.962999 1.353051 2.216519 1.322656 3.816191 3.156381 5.037173 3.350449 4.674938 2.522095 3.573009 4.933656 0.000000 1.761788 4.007813 5.398693 4.761189 4.998794 6.895075 4.761825 4.141491 5.601171 5.954437 3.995385 3.596894 2.508238 1.401464 6.029442 0.000000 4.025435 4.017366 4.120242 4.549787 5.359034 6.616892 4.536584 3.349868 5.069400 5.826828 4.535394 3.206171 2.513407 1.402450 5.476722 2.391101 0.000000 5.858144 10.102424 4.821478 2.100637 1.318705 1.362557 4.825082 4.526795 6.277682 4.168659 5.129248 3.476717 4.088121 5.552996 2.103736 6.300713 6.488208 0.000000 2.706730 2.720113 6.323878 6.081835 6.385181 8.238800 5.700696 5.128234 6.263153 7.030337 4.899305 4.830241 3.797904 2.447902 7.311593 1.391010 2.786712 7.685918 0.000000 4.537595 2.730102 5.254355 5.912069 6.672121 8.001226 5.508572 4.499887 5.783118 6.918799 5.352742 4.538541 3.796670 2.441799 6.853066 2.776084 1.389842 7.839884 2.426882 0.000000 3.997498 1.761916 6.238332 6.545257 7.089163 8.703130 6.006528 5.252874 6.325209 7.438241 5.490706 5.188033 4.276320 2.800569 7.643192 2.385973 2.392206 8.344249 1.389486 1.390661 0.000000 4.627990 5.856456 2.067218 3.396684 4.466490 5.371810 2.130294 1.090854 2.602790 3.478243 2.717349 2.108485 2.613598 2.589095 4.139046 3.607046 2.563958 5.458557 4.376029 3.547914 4.326545 0.000000 6.624074 8.212865 3.893467 5.340509 6.094354 6.662442 2.173084 3.458989 1.093999 2.745066 2.734797 4.731851 5.606514 5.767310 5.756369 6.244364 5.998367 6.787895 6.863133 6.635110 7.026175 3.605416 0.000000 7.044677 8.228736 2.574065 4.826772 5.887196 6.030963 2.190434 2.766480 1.092201 2.755297 3.473930 4.232239 5.270653 5.529455 4.962809 6.361324 5.479608 6.464027 7.038273 6.238337 6.962007 2.988872 1.769423 0.000000 5.968592 6.678569 3.239904 5.104227 6.053147 6.789638 2.189751 2.712639 1.095205 3.474299 2.762192 4.104407 4.760537 4.592272 5.660768 5.164138 4.525028 6.930793 5.617275 5.024628 5.533943 2.355022 1.769522 1.771857 0.000000 5.607870 9.218744 3.436611 2.561377 2.848090 3.306476 2.197566 2.932681 3.475237 1.091675 2.730238 3.016256 4.110912 5.165383 2.884789 5.826655 5.959028 3.222118 7.027315 7.136787 7.587535 3.900992 3.717741 3.797806 4.342085 0.000000 6.525571 9.541177 3.890269 4.149183 4.585223 4.885072 2.162576 3.515987 2.674430 1.094348 2.794649 4.223887 5.315222 6.055043 4.364681 6.617855 6.665978 4.956799 7.617868 7.658533 8.071853 4.271896 2.454629 2.994472 3.698425 1.760508 0.000000 6.820857 9.528971 2.587851 3.283230 4.099536 3.792916 2.188832 2.800235 2.810305 1.092407 3.479164 3.527433 4.827188 5.734616 3.079530 6.630665 6.147316 4.291179 7.703225 7.282865 7.970695 3.757211 3.177628 2.615614 3.811303 1.773159 1.766947 0.000000 3.372745 7.183154 4.129596 3.206088 3.286574 4.959848 2.192895 2.825241 3.477066 2.763701 1.092384 2.708805 3.051291 3.581680 4.318056 3.744995 4.631565 4.377660 4.843393 5.564709 5.632981 3.185733 3.735232 4.341291 3.785217 2.526107 3.162240 3.754578 0.000000 3.571744 5.896398 4.066071 4.258303 4.722236 6.237534 2.189723 2.725489 2.777441 3.482500 1.094676 3.221570 3.384973 3.210541 5.318385 3.280033 3.885444 5.867012 3.981580 4.497826 4.519557 2.475574 3.112009 3.788742 2.581448 3.752729 3.795441 4.340008 1.769686 0.000000 4.665185 7.595394 4.589540 4.589185 4.848847 6.145452 2.167739 3.472963 2.717613 2.763443 1.093849 4.030545 4.549528 4.780161 5.455062 4.854832 5.546214 5.764461 5.639267 6.251029 6.273571 3.678738 2.486768 3.726965 3.068050 3.051648 2.594352 3.787621 1.766887 1.768825 0.000000 2.967400 6.574687 4.430809 2.528288 2.584325 4.359464 4.427317 3.498256 5.751073 5.015133 4.211554 2.081128 1.085760 2.182923 3.720964 2.868137 3.296870 3.746196 4.197030 4.500997 4.840961 3.690430 6.513281 6.236499 5.795216 4.520729 5.930313 5.462415 3.543855 4.203930 5.215016 0.000000 6.372787 7.469434 0.965206 3.319125 4.680282 4.618625 3.259207 1.967526 3.618588 3.888372 4.460036 2.684280 3.577989 4.057241 3.307388 5.374059 3.734335 5.233780 6.218219 4.845099 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6.634993 6.400677 4.442536 6.313362 4.172417 7.281436 0.000000 2.836205 2.865564 7.285802 6.889090 7.042048 9.020338 6.424246 6.025674 6.973377 7.717975 5.429790 5.705695 4.662156 3.424810 8.167755 2.154489 3.868349 8.354507 1.081644 3.408733 2.156874 5.310047 7.454039 7.826924 6.325506 7.674665 8.212070 8.475853 5.327476 4.505745 6.028714 4.939313 7.240690 8.526435 4.951804 8.958287 0.000000 5.619881 2.875348 5.588985 6.628738 7.504809 8.639647 6.130367 5.067501 6.206410 7.547565 6.151460 5.271122 4.665045 3.420517 7.436719 3.858395 2.152726 8.610540 3.406632 1.082340 2.154552 4.079550 7.090215 6.525704 5.380943 7.861197 8.289720 7.799754 6.465183 5.306424 7.027049 5.395941 5.057976 7.250180 2.470102 9.540585 4.302493 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415658 0.1491977 0.1355077 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= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.72D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02022747354 -1742.02022747 1 1.736273532554e+03 -8.020989449554e+03 2.580924281019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 3.14D+02 1.07D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 4.63D+01 8.57D-01. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 4.87D-01 7.80D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.94D-03 3.74D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 8.40D-06 3.16D-04. 102 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.86D-08 1.47D-05. 45 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 2.90D-11 4.31D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 3.94D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 720 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.177 -21.534 274.575 -9.553 -41.032 257.674 420.100 -20.865 310.671 -14.772 -57.325 298.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120008.900S Tue Jul 6 13:37:42 2021 -1.30239458e+00 1.07052538e+00 -8.49546644e-01 3.98176910e+02 -2.15335132e+01 2.74575289e+02 -9.55265719e+00 -4.10321401e+01 2.57674435e+02 -6.8738 -3.3091 -0.0024 -0.0017 -0.0007 12.3274 25.2642 31.9670 42.1130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0083 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0.000002833 0.000001011 -0.000006751 -0.000004381 0.000001732 0.000005195 0.000009558 -0.000004368 0.000004190 0.000003101 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF14 #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 diniconazole_E CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 601 A 580 A 580 926 601 85 85 1961.8252417039 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491844855 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413880 0.000000 6.197746 7.772289 0.000000 4.817282 8.296370 2.955313 0.000000 4.574681 8.840218 4.282243 1.368032 0.000000 6.751221 10.456613 4.244107 2.194628 2.257869 0.000000 5.096064 7.506835 2.437285 3.208217 4.019778 4.791838 0.000000 4.836514 6.854643 1.437245 2.515549 3.655395 4.367907 1.558362 0.000000 6.178546 7.599383 2.885153 4.619953 5.538127 6.076953 1.541045 2.493318 0.000000 5.985438 8.992127 2.943040 3.124034 3.738021 4.024309 1.538393 2.583824 2.506669 0.000000 3.997813 6.944149 3.777510 3.709042 4.103742 5.485273 1.538294 2.517169 2.507616 2.516569 0.000000 4.039282 6.922736 2.438706 1.433362 2.441224 3.594596 2.595724 1.517410 3.887503 3.214498 2.986068 0.000000 3.053260 6.038215 3.568928 2.369760 2.889366 4.480080 3.574866 2.538360 4.786538 4.389888 3.481882 1.337965 0.000000 2.741276 4.562466 4.185840 3.781071 4.321235 5.926303 4.067460 3.083828 4.947982 5.236953 3.753421 2.507322 1.475969 0.000000 6.168500 9.375411 2.962999 1.353051 2.216519 1.322656 3.816191 3.156381 5.037173 3.350449 4.674938 2.522095 3.573009 4.933656 0.000000 1.761788 4.007813 5.398693 4.761189 4.998794 6.895075 4.761825 4.141491 5.601171 5.954437 3.995385 3.596894 2.508238 1.401464 6.029442 0.000000 4.025435 4.017366 4.120242 4.549787 5.359034 6.616892 4.536584 3.349868 5.069400 5.826828 4.535394 3.206171 2.513407 1.402450 5.476722 2.391101 0.000000 5.858144 10.102424 4.821478 2.100637 1.318705 1.362557 4.825082 4.526795 6.277682 4.168659 5.129248 3.476717 4.088121 5.552996 2.103736 6.300713 6.488208 0.000000 2.706730 2.720113 6.323878 6.081835 6.385181 8.238800 5.700696 5.128234 6.263153 7.030337 4.899305 4.830241 3.797904 2.447902 7.311593 1.391010 2.786712 7.685918 0.000000 4.537595 2.730102 5.254355 5.912069 6.672121 8.001226 5.508572 4.499887 5.783118 6.918799 5.352742 4.538541 3.796670 2.441799 6.853066 2.776084 1.389842 7.839884 2.426882 0.000000 3.997498 1.761916 6.238332 6.545257 7.089163 8.703130 6.006528 5.252874 6.325209 7.438241 5.490706 5.188033 4.276320 2.800569 7.643192 2.385973 2.392206 8.344249 1.389486 1.390661 0.000000 4.627990 5.856456 2.067218 3.396684 4.466490 5.371810 2.130294 1.090854 2.602790 3.478243 2.717349 2.108485 2.613598 2.589095 4.139046 3.607046 2.563958 5.458557 4.376029 3.547914 4.326545 0.000000 6.624074 8.212865 3.893467 5.340509 6.094354 6.662442 2.173084 3.458989 1.093999 2.745066 2.734797 4.731851 5.606514 5.767310 5.756369 6.244364 5.998367 6.787895 6.863133 6.635110 7.026175 3.605416 0.000000 7.044677 8.228736 2.574065 4.826772 5.887196 6.030963 2.190434 2.766480 1.092201 2.755297 3.473930 4.232239 5.270653 5.529455 4.962809 6.361324 5.479608 6.464027 7.038273 6.238337 6.962007 2.988872 1.769423 0.000000 5.968592 6.678569 3.239904 5.104227 6.053147 6.789638 2.189751 2.712639 1.095205 3.474299 2.762192 4.104407 4.760537 4.592272 5.660768 5.164138 4.525028 6.930793 5.617275 5.024628 5.533943 2.355022 1.769522 1.771857 0.000000 5.607870 9.218744 3.436611 2.561377 2.848090 3.306476 2.197566 2.932681 3.475237 1.091675 2.730238 3.016256 4.110912 5.165383 2.884789 5.826655 5.959028 3.222118 7.027315 7.136787 7.587535 3.900992 3.717741 3.797806 4.342085 0.000000 6.525571 9.541177 3.890269 4.149183 4.585223 4.885072 2.162576 3.515987 2.674430 1.094348 2.794649 4.223887 5.315222 6.055043 4.364681 6.617855 6.665978 4.956799 7.617868 7.658533 8.071853 4.271896 2.454629 2.994472 3.698425 1.760508 0.000000 6.820857 9.528971 2.587851 3.283230 4.099536 3.792916 2.188832 2.800235 2.810305 1.092407 3.479164 3.527433 4.827188 5.734616 3.079530 6.630665 6.147316 4.291179 7.703225 7.282865 7.970695 3.757211 3.177628 2.615614 3.811303 1.773159 1.766947 0.000000 3.372745 7.183154 4.129596 3.206088 3.286574 4.959848 2.192895 2.825241 3.477066 2.763701 1.092384 2.708805 3.051291 3.581680 4.318056 3.744995 4.631565 4.377660 4.843393 5.564709 5.632981 3.185733 3.735232 4.341291 3.785217 2.526107 3.162240 3.754578 0.000000 3.571744 5.896398 4.066071 4.258303 4.722236 6.237534 2.189723 2.725489 2.777441 3.482500 1.094676 3.221570 3.384973 3.210541 5.318385 3.280033 3.885444 5.867012 3.981580 4.497826 4.519557 2.475574 3.112009 3.788742 2.581448 3.752729 3.795441 4.340008 1.769686 0.000000 4.665185 7.595394 4.589540 4.589185 4.848847 6.145452 2.167739 3.472963 2.717613 2.763443 1.093849 4.030545 4.549528 4.780161 5.455062 4.854832 5.546214 5.764461 5.639267 6.251029 6.273571 3.678738 2.486768 3.726965 3.068050 3.051648 2.594352 3.787621 1.766887 1.768825 0.000000 2.967400 6.574687 4.430809 2.528288 2.584325 4.359464 4.427317 3.498256 5.751073 5.015133 4.211554 2.081128 1.085760 2.182923 3.720964 2.868137 3.296870 3.746196 4.197030 4.500997 4.840961 3.690430 6.513281 6.236499 5.795216 4.520729 5.930313 5.462415 3.543855 4.203930 5.215016 0.000000 6.372787 7.469434 0.965206 3.319125 4.680282 4.618625 3.259207 1.967526 3.618588 3.888372 4.460036 2.684280 3.577989 4.057241 3.307388 5.374059 3.734335 5.233780 6.218219 4.845099 5.971813 2.238566 4.679836 3.282284 3.744799 4.300310 4.849227 3.526406 4.768446 4.572176 5.351267 4.427342 0.000000 6.801068 9.424422 2.393326 2.135077 3.240774 2.150829 3.866217 3.068941 4.824528 3.494244 4.994212 2.855150 3.993485 5.190602 1.075921 6.411945 5.468055 3.159204 7.598929 6.806149 7.744930 4.001257 5.624835 4.536033 5.427172 3.351828 4.514417 2.941807 4.856526 5.569782 5.778904 4.336713 2.640323 0.000000 4.885584 4.869400 3.510787 4.315028 5.317708 6.218776 4.505039 3.106905 4.982365 5.683958 4.855759 3.074811 2.715957 2.145825 5.013083 3.374884 1.083584 6.304353 3.870167 2.139466 3.373668 2.442861 6.006642 5.179779 4.531929 5.870804 6.600079 5.812309 4.999037 4.373656 5.893916 3.525779 2.932745 4.831196 0.000000 6.314540 10.884918 5.886906 3.141749 2.098159 2.155921 5.717425 5.543739 7.184940 4.962537 5.868257 4.463278 4.935806 6.375907 3.145435 6.984833 7.399879 1.079599 8.375472 8.727123 9.137871 6.459744 7.605052 7.413545 7.864260 3.936790 5.617703 5.140652 5.023652 6.634993 6.400677 4.442536 6.313362 4.172417 7.281436 0.000000 2.836205 2.865564 7.285802 6.889090 7.042048 9.020338 6.424246 6.025674 6.973377 7.717975 5.429790 5.705695 4.662156 3.424810 8.167755 2.154489 3.868349 8.354507 1.081644 3.408733 2.156874 5.310047 7.454039 7.826924 6.325506 7.674665 8.212070 8.475853 5.327476 4.505745 6.028714 4.939313 7.240690 8.526435 4.951804 8.958287 0.000000 5.619881 2.875348 5.588985 6.628738 7.504809 8.639647 6.130367 5.067501 6.206410 7.547565 6.151460 5.271122 4.665045 3.420517 7.436719 3.858395 2.152726 8.610540 3.406632 1.082340 2.154552 4.079550 7.090215 6.525704 5.380943 7.861197 8.289720 7.799754 6.465183 5.306424 7.027049 5.395941 5.057976 7.250180 2.470102 9.540585 4.302493 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415658 0.1491977 0.1355077 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= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.72D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02022747361 -1742.02022747360 0.000000000010 -1742.02022747 2 1.736273532838e+03 -8.020989449875e+03 2.580924281057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT1960.700S Tue Jul 6 13:39:57 2021 GINC-DUBNIO PAULAPLA 06-Jul-2021 0 Wavefunction diniconazole_E CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0202275 RMSD=3.765e-09 Dipole=1.2775751,1.1344861,0.8029494 Quadrupole=-16.3293501,4.7061114,11.6232387,-1.3081032,3.605486,3.708447 PG=C01 [X(C15H17Cl2N3O1)] 0 1.3986822147 -2.335507895 -1.3217424148 0 5.529061694 0.6344286632 0.5301584615 0 -2.0610629125 2.2199586286 1.0636169101 0 -2.6685264292 -0.6385851071 0.6236296912 0 -2.9426700651 -1.841976974 0.0335410014 0 -4.7781119996 -1.0403993667 1.0759418903 0 -1.6698519213 1.7330423029 -1.2922747857 0 -1.2728958356 1.4065068071 0.1788787217 0 -1.3135061977 3.211615339 -1.5405881709 0 -3.168033386 1.5254825346 -1.5733900122 0 -0.8362887483 0.8503692456 -2.2369490939 0 -1.3586846224 -0.0601363683 0.5585266737 0 -0.31356858 -0.8751860188 0.7417631486 0 1.1090485564 -0.4866086956 0.6813249726 0 -3.7833975931 -0.1844812213 1.2413669169 0 1.9958087191 -1.1068359316 -0.2092225427 0 1.644214597 0.4826302266 1.542160646 0 -4.213081368 -2.0320726866 0.3317060567 0 3.3456623722 -0.7765846168 -0.2703554075 0 2.9880856049 0.8354960451 1.5081522353 0 3.822675747 0.2003753494 0.5949063109 0 -0.2249052405 1.6944263736 0.2725857132 0 -1.5203006598 3.4756783392 -2.5819051112 0 -1.8977988634 3.8760141169 -0.9002143576 0 -0.2515193424 3.4003520421 -1.3507563447 0 -3.4508824495 0.4713895374 -1.5481268141 0 -3.4037155864 1.901549114 -2.5737028339 0 -3.7885389931 2.0691658722 -0.8573357695 0 -1.0889368721 -0.2072804749 -2.1327949053 0 0.2359139704 0.9628540384 -2.0470937435 0 -1.0250606009 1.1393367546 -3.2749124312 0 -0.5133535912 -1.9289341799 0.9108082513 0 -1.6323067152 2.2320810246 1.9282813775 0 -3.8124041815 0.7508019167 1.7724124887 0 0.989425257 0.9605833217 2.2611639509 0 -4.7496620503 -2.907737777 -0.0011986858 0 4.0026927232 -1.2658825853 -0.976649466 0 3.3777499462 1.5861133876 2.1835738309 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF14 #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 diniconazole_E CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 601 A 580 A 580 926 601 85 85 1961.8252417039 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491844855 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413880 0.000000 6.197746 7.772289 0.000000 4.817282 8.296370 2.955313 0.000000 4.574681 8.840218 4.282243 1.368032 0.000000 6.751221 10.456613 4.244107 2.194628 2.257869 0.000000 5.096064 7.506835 2.437285 3.208217 4.019778 4.791838 0.000000 4.836514 6.854643 1.437245 2.515549 3.655395 4.367907 1.558362 0.000000 6.178546 7.599383 2.885153 4.619953 5.538127 6.076953 1.541045 2.493318 0.000000 5.985438 8.992127 2.943040 3.124034 3.738021 4.024309 1.538393 2.583824 2.506669 0.000000 3.997813 6.944149 3.777510 3.709042 4.103742 5.485273 1.538294 2.517169 2.507616 2.516569 0.000000 4.039282 6.922736 2.438706 1.433362 2.441224 3.594596 2.595724 1.517410 3.887503 3.214498 2.986068 0.000000 3.053260 6.038215 3.568928 2.369760 2.889366 4.480080 3.574866 2.538360 4.786538 4.389888 3.481882 1.337965 0.000000 2.741276 4.562466 4.185840 3.781071 4.321235 5.926303 4.067460 3.083828 4.947982 5.236953 3.753421 2.507322 1.475969 0.000000 6.168500 9.375411 2.962999 1.353051 2.216519 1.322656 3.816191 3.156381 5.037173 3.350449 4.674938 2.522095 3.573009 4.933656 0.000000 1.761788 4.007813 5.398693 4.761189 4.998794 6.895075 4.761825 4.141491 5.601171 5.954437 3.995385 3.596894 2.508238 1.401464 6.029442 0.000000 4.025435 4.017366 4.120242 4.549787 5.359034 6.616892 4.536584 3.349868 5.069400 5.826828 4.535394 3.206171 2.513407 1.402450 5.476722 2.391101 0.000000 5.858144 10.102424 4.821478 2.100637 1.318705 1.362557 4.825082 4.526795 6.277682 4.168659 5.129248 3.476717 4.088121 5.552996 2.103736 6.300713 6.488208 0.000000 2.706730 2.720113 6.323878 6.081835 6.385181 8.238800 5.700696 5.128234 6.263153 7.030337 4.899305 4.830241 3.797904 2.447902 7.311593 1.391010 2.786712 7.685918 0.000000 4.537595 2.730102 5.254355 5.912069 6.672121 8.001226 5.508572 4.499887 5.783118 6.918799 5.352742 4.538541 3.796670 2.441799 6.853066 2.776084 1.389842 7.839884 2.426882 0.000000 3.997498 1.761916 6.238332 6.545257 7.089163 8.703130 6.006528 5.252874 6.325209 7.438241 5.490706 5.188033 4.276320 2.800569 7.643192 2.385973 2.392206 8.344249 1.389486 1.390661 0.000000 4.627990 5.856456 2.067218 3.396684 4.466490 5.371810 2.130294 1.090854 2.602790 3.478243 2.717349 2.108485 2.613598 2.589095 4.139046 3.607046 2.563958 5.458557 4.376029 3.547914 4.326545 0.000000 6.624074 8.212865 3.893467 5.340509 6.094354 6.662442 2.173084 3.458989 1.093999 2.745066 2.734797 4.731851 5.606514 5.767310 5.756369 6.244364 5.998367 6.787895 6.863133 6.635110 7.026175 3.605416 0.000000 7.044677 8.228736 2.574065 4.826772 5.887196 6.030963 2.190434 2.766480 1.092201 2.755297 3.473930 4.232239 5.270653 5.529455 4.962809 6.361324 5.479608 6.464027 7.038273 6.238337 6.962007 2.988872 1.769423 0.000000 5.968592 6.678569 3.239904 5.104227 6.053147 6.789638 2.189751 2.712639 1.095205 3.474299 2.762192 4.104407 4.760537 4.592272 5.660768 5.164138 4.525028 6.930793 5.617275 5.024628 5.533943 2.355022 1.769522 1.771857 0.000000 5.607870 9.218744 3.436611 2.561377 2.848090 3.306476 2.197566 2.932681 3.475237 1.091675 2.730238 3.016256 4.110912 5.165383 2.884789 5.826655 5.959028 3.222118 7.027315 7.136787 7.587535 3.900992 3.717741 3.797806 4.342085 0.000000 6.525571 9.541177 3.890269 4.149183 4.585223 4.885072 2.162576 3.515987 2.674430 1.094348 2.794649 4.223887 5.315222 6.055043 4.364681 6.617855 6.665978 4.956799 7.617868 7.658533 8.071853 4.271896 2.454629 2.994472 3.698425 1.760508 0.000000 6.820857 9.528971 2.587851 3.283230 4.099536 3.792916 2.188832 2.800235 2.810305 1.092407 3.479164 3.527433 4.827188 5.734616 3.079530 6.630665 6.147316 4.291179 7.703225 7.282865 7.970695 3.757211 3.177628 2.615614 3.811303 1.773159 1.766947 0.000000 3.372745 7.183154 4.129596 3.206088 3.286574 4.959848 2.192895 2.825241 3.477066 2.763701 1.092384 2.708805 3.051291 3.581680 4.318056 3.744995 4.631565 4.377660 4.843393 5.564709 5.632981 3.185733 3.735232 4.341291 3.785217 2.526107 3.162240 3.754578 0.000000 3.571744 5.896398 4.066071 4.258303 4.722236 6.237534 2.189723 2.725489 2.777441 3.482500 1.094676 3.221570 3.384973 3.210541 5.318385 3.280033 3.885444 5.867012 3.981580 4.497826 4.519557 2.475574 3.112009 3.788742 2.581448 3.752729 3.795441 4.340008 1.769686 0.000000 4.665185 7.595394 4.589540 4.589185 4.848847 6.145452 2.167739 3.472963 2.717613 2.763443 1.093849 4.030545 4.549528 4.780161 5.455062 4.854832 5.546214 5.764461 5.639267 6.251029 6.273571 3.678738 2.486768 3.726965 3.068050 3.051648 2.594352 3.787621 1.766887 1.768825 0.000000 2.967400 6.574687 4.430809 2.528288 2.584325 4.359464 4.427317 3.498256 5.751073 5.015133 4.211554 2.081128 1.085760 2.182923 3.720964 2.868137 3.296870 3.746196 4.197030 4.500997 4.840961 3.690430 6.513281 6.236499 5.795216 4.520729 5.930313 5.462415 3.543855 4.203930 5.215016 0.000000 6.372787 7.469434 0.965206 3.319125 4.680282 4.618625 3.259207 1.967526 3.618588 3.888372 4.460036 2.684280 3.577989 4.057241 3.307388 5.374059 3.734335 5.233780 6.218219 4.845099 5.971813 2.238566 4.679836 3.282284 3.744799 4.300310 4.849227 3.526406 4.768446 4.572176 5.351267 4.427342 0.000000 6.801068 9.424422 2.393326 2.135077 3.240774 2.150829 3.866217 3.068941 4.824528 3.494244 4.994212 2.855150 3.993485 5.190602 1.075921 6.411945 5.468055 3.159204 7.598929 6.806149 7.744930 4.001257 5.624835 4.536033 5.427172 3.351828 4.514417 2.941807 4.856526 5.569782 5.778904 4.336713 2.640323 0.000000 4.885584 4.869400 3.510787 4.315028 5.317708 6.218776 4.505039 3.106905 4.982365 5.683958 4.855759 3.074811 2.715957 2.145825 5.013083 3.374884 1.083584 6.304353 3.870167 2.139466 3.373668 2.442861 6.006642 5.179779 4.531929 5.870804 6.600079 5.812309 4.999037 4.373656 5.893916 3.525779 2.932745 4.831196 0.000000 6.314540 10.884918 5.886906 3.141749 2.098159 2.155921 5.717425 5.543739 7.184940 4.962537 5.868257 4.463278 4.935806 6.375907 3.145435 6.984833 7.399879 1.079599 8.375472 8.727123 9.137871 6.459744 7.605052 7.413545 7.864260 3.936790 5.617703 5.140652 5.023652 6.634993 6.400677 4.442536 6.313362 4.172417 7.281436 0.000000 2.836205 2.865564 7.285802 6.889090 7.042048 9.020338 6.424246 6.025674 6.973377 7.717975 5.429790 5.705695 4.662156 3.424810 8.167755 2.154489 3.868349 8.354507 1.081644 3.408733 2.156874 5.310047 7.454039 7.826924 6.325506 7.674665 8.212070 8.475853 5.327476 4.505745 6.028714 4.939313 7.240690 8.526435 4.951804 8.958287 0.000000 5.619881 2.875348 5.588985 6.628738 7.504809 8.639647 6.130367 5.067501 6.206410 7.547565 6.151460 5.271122 4.665045 3.420517 7.436719 3.858395 2.152726 8.610540 3.406632 1.082340 2.154552 4.079550 7.090215 6.525704 5.380943 7.861197 8.289720 7.799754 6.465183 5.306424 7.027049 5.395941 5.057976 7.250180 2.470102 9.540585 4.302493 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415658 0.1491977 0.1355077 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= 580 RedAO= T EigKep= 1.39D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.72D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02022747360 -1742.02022747352 0.000000000083 -1742.02022747 2 1.736273532838e+03 -8.020989449875e+03 2.580924281057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6568 266.24 0.5531 0.000 85 86 0.68909 85 87 0.10270 -1741.84909219 2 Singlet-A 4.7621 260.36 0.0279 0.000 83 86 -0.21526 84 86 -0.32496 85 86 -0.11491 85 87 0.55535 3 Singlet-A 5.1708 239.78 0.0246 0.000 83 86 -0.35550 84 86 0.47682 85 87 0.15664 85 88 0.32056 4 Singlet-A 5.3353 232.38 0.0553 0.000 83 86 0.45884 83 87 -0.17406 84 86 0.24279 84 87 0.21992 85 87 0.34602 5 Singlet-A 5.4577 227.17 0.0457 0.000 80 86 -0.10611 83 86 0.14888 83 87 0.11523 84 86 -0.22812 84 87 0.17181 85 88 0.57165 85 89 0.10079 6 Singlet-A 5.5173 224.72 0.0003 0.000 84 89 -0.12025 85 89 0.66619 7 Singlet-A 5.6330 220.10 0.0358 0.000 81 86 -0.26950 82 86 -0.17486 83 86 -0.16243 83 87 -0.26949 83 88 0.15314 84 86 -0.13774 84 87 0.44077 84 88 0.17545 8 Singlet-A 5.6991 217.55 0.0100 0.000 80 86 0.28389 80 88 -0.15646 81 86 0.13624 82 86 0.51544 82 88 -0.15265 83 87 -0.11706 84 87 0.11998 9 Singlet-A 5.7701 214.87 0.0552 0.000 81 86 0.59672 82 86 -0.22600 83 86 -0.14349 83 87 -0.15492 84 88 0.13483 10 Singlet-A 5.8485 211.99 0.0350 0.000 80 86 0.41498 80 88 -0.10080 82 86 -0.24068 83 87 0.32902 84 87 0.20830 84 88 -0.23954 PT50740.600S Tue Jul 6 14:33:04 2021 GINC-DUBNIO PAULAPLA 06-Jul-2021 0 Electronic spectrum diniconazole_E CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0202275 RMSD=3.764e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 1.3986822147 -2.335507895 -1.3217424148 0 5.529061694 0.6344286632 0.5301584615 0 -2.0610629125 2.2199586286 1.0636169101 0 -2.6685264292 -0.6385851071 0.6236296912 0 -2.9426700651 -1.841976974 0.0335410014 0 -4.7781119996 -1.0403993667 1.0759418903 0 -1.6698519213 1.7330423029 -1.2922747857 0 -1.2728958356 1.4065068071 0.1788787217 0 -1.3135061977 3.211615339 -1.5405881709 0 -3.168033386 1.5254825346 -1.5733900122 0 -0.8362887483 0.8503692456 -2.2369490939 0 -1.3586846224 -0.0601363683 0.5585266737 0 -0.31356858 -0.8751860188 0.7417631486 0 1.1090485564 -0.4866086956 0.6813249726 0 -3.7833975931 -0.1844812213 1.2413669169 0 1.9958087191 -1.1068359316 -0.2092225427 0 1.644214597 0.4826302266 1.542160646 0 -4.213081368 -2.0320726866 0.3317060567 0 3.3456623722 -0.7765846168 -0.2703554075 0 2.9880856049 0.8354960451 1.5081522353 0 3.822675747 0.2003753494 0.5949063109 0 -0.2249052405 1.6944263736 0.2725857132 0 -1.5203006598 3.4756783392 -2.5819051112 0 -1.8977988634 3.8760141169 -0.9002143576 0 -0.2515193424 3.4003520421 -1.3507563447 0 -3.4508824495 0.4713895374 -1.5481268141 0 -3.4037155864 1.901549114 -2.5737028339 0 -3.7885389931 2.0691658722 -0.8573357695 0 -1.0889368721 -0.2072804749 -2.1327949053 0 0.2359139704 0.9628540384 -2.0470937435 0 -1.0250606009 1.1393367546 -3.2749124312 0 -0.5133535912 -1.9289341799 0.9108082513 0 -1.6323067152 2.2320810246 1.9282813775 0 -3.8124041815 0.7508019167 1.7724124887 0 0.989425257 0.9605833217 2.2611639509 0 -4.7496620503 -2.907737777 -0.0011986858 0 4.0026927232 -1.2658825853 -0.976649466 0 3.3777499462 1.5861133876 2.1835738309 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/octanol/CONF14 #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 diniconazole_E CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1114 A 988 A 988 1439 1114 85 85 1961.8252417039 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491844855 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.413880 0.000000 6.197746 7.772289 0.000000 4.817282 8.296370 2.955313 0.000000 4.574681 8.840218 4.282243 1.368032 0.000000 6.751221 10.456613 4.244107 2.194628 2.257869 0.000000 5.096064 7.506835 2.437285 3.208217 4.019778 4.791838 0.000000 4.836514 6.854643 1.437245 2.515549 3.655395 4.367907 1.558362 0.000000 6.178546 7.599383 2.885153 4.619953 5.538127 6.076953 1.541045 2.493318 0.000000 5.985438 8.992127 2.943040 3.124034 3.738021 4.024309 1.538393 2.583824 2.506669 0.000000 3.997813 6.944149 3.777510 3.709042 4.103742 5.485273 1.538294 2.517169 2.507616 2.516569 0.000000 4.039282 6.922736 2.438706 1.433362 2.441224 3.594596 2.595724 1.517410 3.887503 3.214498 2.986068 0.000000 3.053260 6.038215 3.568928 2.369760 2.889366 4.480080 3.574866 2.538360 4.786538 4.389888 3.481882 1.337965 0.000000 2.741276 4.562466 4.185840 3.781071 4.321235 5.926303 4.067460 3.083828 4.947982 5.236953 3.753421 2.507322 1.475969 0.000000 6.168500 9.375411 2.962999 1.353051 2.216519 1.322656 3.816191 3.156381 5.037173 3.350449 4.674938 2.522095 3.573009 4.933656 0.000000 1.761788 4.007813 5.398693 4.761189 4.998794 6.895075 4.761825 4.141491 5.601171 5.954437 3.995385 3.596894 2.508238 1.401464 6.029442 0.000000 4.025435 4.017366 4.120242 4.549787 5.359034 6.616892 4.536584 3.349868 5.069400 5.826828 4.535394 3.206171 2.513407 1.402450 5.476722 2.391101 0.000000 5.858144 10.102424 4.821478 2.100637 1.318705 1.362557 4.825082 4.526795 6.277682 4.168659 5.129248 3.476717 4.088121 5.552996 2.103736 6.300713 6.488208 0.000000 2.706730 2.720113 6.323878 6.081835 6.385181 8.238800 5.700696 5.128234 6.263153 7.030337 4.899305 4.830241 3.797904 2.447902 7.311593 1.391010 2.786712 7.685918 0.000000 4.537595 2.730102 5.254355 5.912069 6.672121 8.001226 5.508572 4.499887 5.783118 6.918799 5.352742 4.538541 3.796670 2.441799 6.853066 2.776084 1.389842 7.839884 2.426882 0.000000 3.997498 1.761916 6.238332 6.545257 7.089163 8.703130 6.006528 5.252874 6.325209 7.438241 5.490706 5.188033 4.276320 2.800569 7.643192 2.385973 2.392206 8.344249 1.389486 1.390661 0.000000 4.627990 5.856456 2.067218 3.396684 4.466490 5.371810 2.130294 1.090854 2.602790 3.478243 2.717349 2.108485 2.613598 2.589095 4.139046 3.607046 2.563958 5.458557 4.376029 3.547914 4.326545 0.000000 6.624074 8.212865 3.893467 5.340509 6.094354 6.662442 2.173084 3.458989 1.093999 2.745066 2.734797 4.731851 5.606514 5.767310 5.756369 6.244364 5.998367 6.787895 6.863133 6.635110 7.026175 3.605416 0.000000 7.044677 8.228736 2.574065 4.826772 5.887196 6.030963 2.190434 2.766480 1.092201 2.755297 3.473930 4.232239 5.270653 5.529455 4.962809 6.361324 5.479608 6.464027 7.038273 6.238337 6.962007 2.988872 1.769423 0.000000 5.968592 6.678569 3.239904 5.104227 6.053147 6.789638 2.189751 2.712639 1.095205 3.474299 2.762192 4.104407 4.760537 4.592272 5.660768 5.164138 4.525028 6.930793 5.617275 5.024628 5.533943 2.355022 1.769522 1.771857 0.000000 5.607870 9.218744 3.436611 2.561377 2.848090 3.306476 2.197566 2.932681 3.475237 1.091675 2.730238 3.016256 4.110912 5.165383 2.884789 5.826655 5.959028 3.222118 7.027315 7.136787 7.587535 3.900992 3.717741 3.797806 4.342085 0.000000 6.525571 9.541177 3.890269 4.149183 4.585223 4.885072 2.162576 3.515987 2.674430 1.094348 2.794649 4.223887 5.315222 6.055043 4.364681 6.617855 6.665978 4.956799 7.617868 7.658533 8.071853 4.271896 2.454629 2.994472 3.698425 1.760508 0.000000 6.820857 9.528971 2.587851 3.283230 4.099536 3.792916 2.188832 2.800235 2.810305 1.092407 3.479164 3.527433 4.827188 5.734616 3.079530 6.630665 6.147316 4.291179 7.703225 7.282865 7.970695 3.757211 3.177628 2.615614 3.811303 1.773159 1.766947 0.000000 3.372745 7.183154 4.129596 3.206088 3.286574 4.959848 2.192895 2.825241 3.477066 2.763701 1.092384 2.708805 3.051291 3.581680 4.318056 3.744995 4.631565 4.377660 4.843393 5.564709 5.632981 3.185733 3.735232 4.341291 3.785217 2.526107 3.162240 3.754578 0.000000 3.571744 5.896398 4.066071 4.258303 4.722236 6.237534 2.189723 2.725489 2.777441 3.482500 1.094676 3.221570 3.384973 3.210541 5.318385 3.280033 3.885444 5.867012 3.981580 4.497826 4.519557 2.475574 3.112009 3.788742 2.581448 3.752729 3.795441 4.340008 1.769686 0.000000 4.665185 7.595394 4.589540 4.589185 4.848847 6.145452 2.167739 3.472963 2.717613 2.763443 1.093849 4.030545 4.549528 4.780161 5.455062 4.854832 5.546214 5.764461 5.639267 6.251029 6.273571 3.678738 2.486768 3.726965 3.068050 3.051648 2.594352 3.787621 1.766887 1.768825 0.000000 2.967400 6.574687 4.430809 2.528288 2.584325 4.359464 4.427317 3.498256 5.751073 5.015133 4.211554 2.081128 1.085760 2.182923 3.720964 2.868137 3.296870 3.746196 4.197030 4.500997 4.840961 3.690430 6.513281 6.236499 5.795216 4.520729 5.930313 5.462415 3.543855 4.203930 5.215016 0.000000 6.372787 7.469434 0.965206 3.319125 4.680282 4.618625 3.259207 1.967526 3.618588 3.888372 4.460036 2.684280 3.577989 4.057241 3.307388 5.374059 3.734335 5.233780 6.218219 4.845099 5.971813 2.238566 4.679836 3.282284 3.744799 4.300310 4.849227 3.526406 4.768446 4.572176 5.351267 4.427342 0.000000 6.801068 9.424422 2.393326 2.135077 3.240774 2.150829 3.866217 3.068941 4.824528 3.494244 4.994212 2.855150 3.993485 5.190602 1.075921 6.411945 5.468055 3.159204 7.598929 6.806149 7.744930 4.001257 5.624835 4.536033 5.427172 3.351828 4.514417 2.941807 4.856526 5.569782 5.778904 4.336713 2.640323 0.000000 4.885584 4.869400 3.510787 4.315028 5.317708 6.218776 4.505039 3.106905 4.982365 5.683958 4.855759 3.074811 2.715957 2.145825 5.013083 3.374884 1.083584 6.304353 3.870167 2.139466 3.373668 2.442861 6.006642 5.179779 4.531929 5.870804 6.600079 5.812309 4.999037 4.373656 5.893916 3.525779 2.932745 4.831196 0.000000 6.314540 10.884918 5.886906 3.141749 2.098159 2.155921 5.717425 5.543739 7.184940 4.962537 5.868257 4.463278 4.935806 6.375907 3.145435 6.984833 7.399879 1.079599 8.375472 8.727123 9.137871 6.459744 7.605052 7.413545 7.864260 3.936790 5.617703 5.140652 5.023652 6.634993 6.400677 4.442536 6.313362 4.172417 7.281436 0.000000 2.836205 2.865564 7.285802 6.889090 7.042048 9.020338 6.424246 6.025674 6.973377 7.717975 5.429790 5.705695 4.662156 3.424810 8.167755 2.154489 3.868349 8.354507 1.081644 3.408733 2.156874 5.310047 7.454039 7.826924 6.325506 7.674665 8.212070 8.475853 5.327476 4.505745 6.028714 4.939313 7.240690 8.526435 4.951804 8.958287 0.000000 5.619881 2.875348 5.588985 6.628738 7.504809 8.639647 6.130367 5.067501 6.206410 7.547565 6.151460 5.271122 4.665045 3.420517 7.436719 3.858395 2.152726 8.610540 3.406632 1.082340 2.154552 4.079550 7.090215 6.525704 5.380943 7.861197 8.289720 7.799754 6.465183 5.306424 7.027049 5.395941 5.057976 7.250180 2.470102 9.540585 4.302493 0.000000 C15H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415658 0.1491977 0.1355077 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= 988 RedAO= T EigKep= 1.14D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 8.46D-07 NBFU= 984 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= 1094 1094 1094 1094 1094 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02508567349 -1742.08471904331 -0.059633369825 -1742.08464640882 0.000072634489 -1742.08507984562 -0.000433436795 -1742.08512150376 -0.000041658144 -1742.08512487527 -0.000003371509 -1742.08512562543 -0.000000750154 -1742.08512565519 -0.000000029766 -1742.08512566200 -0.000000006813 -1742.08512566232 -0.000000000317 -1742.08512566232 0.000000000005 -1742.08512566228 0.000000000038 -1742.08512566 12 1.735993460292e+03 -8.021131193389e+03 2.581281198929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT50521S Tue Jul 6 15:25:53 2021 GINC-DUBNIO PAULAPLA 06-Jul-2021 0 Single Point diniconazole_E CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0851257 RMSD=5.155e-09 Dipole=1.2262056,1.1355389,0.8017042 Quadrupole=-16.149639,4.7073244,11.4423146,-1.5298721,3.5379629,3.5813149 PG=C01 [X(C15H17Cl2N3O1)] 0 1.3986822147 -2.335507895 -1.3217424148 0 5.529061694 0.6344286632 0.5301584615 0 -2.0610629125 2.2199586286 1.0636169101 0 -2.6685264292 -0.6385851071 0.6236296912 0 -2.9426700651 -1.841976974 0.0335410014 0 -4.7781119996 -1.0403993667 1.0759418903 0 -1.6698519213 1.7330423029 -1.2922747857 0 -1.2728958356 1.4065068071 0.1788787217 0 -1.3135061977 3.211615339 -1.5405881709 0 -3.168033386 1.5254825346 -1.5733900122 0 -0.8362887483 0.8503692456 -2.2369490939 0 -1.3586846224 -0.0601363683 0.5585266737 0 -0.31356858 -0.8751860188 0.7417631486 0 1.1090485564 -0.4866086956 0.6813249726 0 -3.7833975931 -0.1844812213 1.2413669169 0 1.9958087191 -1.1068359316 -0.2092225427 0 1.644214597 0.4826302266 1.542160646 0 -4.213081368 -2.0320726866 0.3317060567 0 3.3456623722 -0.7765846168 -0.2703554075 0 2.9880856049 0.8354960451 1.5081522353 0 3.822675747 0.2003753494 0.5949063109 0 -0.2249052405 1.6944263736 0.2725857132 0 -1.5203006598 3.4756783392 -2.5819051112 0 -1.8977988634 3.8760141169 -0.9002143576 0 -0.2515193424 3.4003520421 -1.3507563447 0 -3.4508824495 0.4713895374 -1.5481268141 0 -3.4037155864 1.901549114 -2.5737028339 0 -3.7885389931 2.0691658722 -0.8573357695 0 -1.0889368721 -0.2072804749 -2.1327949053 0 0.2359139704 0.9628540384 -2.0470937435 0 -1.0250606009 1.1393367546 -3.2749124312 0 -0.5133535912 -1.9289341799 0.9108082513 0 -1.6323067152 2.2320810246 1.9282813775 0 -3.8124041815 0.7508019167 1.7724124887 0 0.989425257 0.9605833217 2.2611639509 0 -4.7496620503 -2.907737777 -0.0011986858 0 4.0026927232 -1.2658825853 -0.976649466 0 3.3777499462 1.5861133876 2.1835738309