Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization triflumizole_E CONF219 octanol EM64L-G16RevC.01 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2951089/Gau-7379.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951089/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF219/o #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 triflumizole_E CONF219 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 19 19 19 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 -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 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7301 1.3441 1.3364 1.3345 1.4013 1.4179 1.3953 1.3814 1.3704 1.2614 1.3889 1.2946 1.3743 1.5076 1.0957 1.0981 1.519 1.092 1.0982 1.4 1.3926 1.5205 1.0942 1.0934 1.388 1.4977 1.3829 1.0819 1.3833 1.0808 1.354 1.0744 1.0908 1.0905 1.0917 1.0774 1.3848 1.0816 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7621 128.2998 125.2244 106.4362 123.1797 105.8964 117.169 116.489 126.3273 108.1857 111.4916 112.5335 108.9562 108.7562 106.8405 114.7721 105.1882 109.811 109.843 109.649 107.2498 121.2918 119.7471 118.7974 114.045 110.7366 106.4311 110.0633 109.6834 105.465 120.403 119.427 120.1673 120.9462 119.3496 119.698 119.5922 120.8438 119.5639 105.4806 123.6186 130.8964 112.2693 110.9362 111.5637 106.7141 107.5422 107.5554 111.6509 121.9193 126.4295 106.711 106.6184 111.5949 106.9803 112.2389 112.3238 119.4373 119.8026 120.7599 119.3873 119.7893 120.8232 110.5356 121.952 127.5121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -164.721 -44.9312 75.099 -64.0651 175.0943 59.9819 177.0901 -1.6028 -0.3039 -178.9968 -177.7672 2.9182 0.0135 -179.3011 177.9625 -1.8743 0.0945 -179.7424 177.8781 -3.574 98.2376 -86.4689 -0.1593 179.6686 0.1683 179.9642 -61.5772 177.0521 60.9396 119.8662 -1.5044 -117.6169 -56.1585 68.6333 -177.2302 62.0893 -173.1189 -58.9824 179.7087 -55.4994 58.637 175.6187 -4.9786 0.2816 179.6843 -175.5587 3.5272 -0.1479 178.938 65.8107 -174.8871 -54.9895 -59.3391 59.9631 179.8607 -174.9428 -55.6406 64.257 -0.312 179.5782 -179.7103 0.18 -60.678 59.0544 179.6497 118.7262 -121.5414 -0.9462 0.0451 179.8624 -179.0377 0.7797 -179.6295 0.2073 0.4789 -179.6844 -0.1106 -179.8923 179.1343 -0.6474 179.7622 -0.0739 -0.0534 -179.8895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2143.4852421879 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= 604 RedAO= T EigKep= 1.16D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.58D-07 NBFU= 602 Berny optimization. local minimum Step number 139 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00200 0.00300 0.00444 0.00548 0.00724 0.00781 0.00934 0.01096 0.01511 0.01695 0.02048 0.02150 0.02209 0.02275 0.02320 0.02393 0.02454 0.02519 0.02614 0.02942 0.03116 0.03907 0.04317 0.04787 0.05195 0.05247 0.05470 0.05530 0.05587 0.05754 0.06962 0.07773 0.07992 0.11182 0.11347 0.11759 0.12116 0.12750 0.13499 0.13727 0.14294 0.15274 0.15467 0.15699 0.15916 0.15949 0.16026 0.16098 0.16350 0.18341 0.19820 0.20579 0.21887 0.22394 0.22878 0.23202 0.23651 0.23712 0.24861 0.25075 0.25440 0.25932 0.26374 0.27476 0.29107 0.29593 0.30412 0.30944 0.31270 0.31857 0.33417 0.33909 0.33956 0.34278 0.34463 0.34497 0.34653 0.34726 0.34890 0.35486 0.35768 0.35868 0.35914 0.36182 0.36413 0.36433 0.39061 0.39727 0.41853 0.42904 0.43059 0.44163 0.44796 0.45723 0.46831 0.47085 0.48036 0.49307 0.50181 0.50857 0.51561 0.53416 0.54109 0.55368 0.58029 0.60657 0.78235 -3.96577623e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33068 2.56958 2.56436 2.55713 2.68918 2.72190 2.66176 2.63434 2.61098 2.40319 2.63999 2.46984 2.62514 2.86127 2.06645 2.07154 2.88148 2.06521 2.07572 2.66216 2.64893 2.88908 2.07062 2.07175 2.63243 2.84215 2.62541 2.04671 2.62465 2.04315 2.57168 2.03227 2.06610 2.06701 2.06944 2.03607 2.62732 2.04619 2.03897 1.98424 2.22225 2.20248 1.85841 2.14686 1.84825 2.04892 2.02305 2.21079 1.88828 1.93810 1.94839 1.89746 1.90783 1.88312 1.99098 1.82146 1.90031 1.92780 1.92832 1.88993 2.09494 2.11771 2.06686 1.98017 1.91728 1.86342 1.92456 1.92121 1.85195 2.10808 2.08872 2.08635 2.11327 2.07580 2.09405 2.08097 2.10155 2.10066 1.84335 2.13747 2.30183 1.94473 1.93769 1.93791 1.87936 1.87811 1.88332 1.94621 2.12231 2.21454 1.85546 1.85513 1.96089 1.85549 1.96428 1.96415 2.08132 2.09716 2.10471 2.08010 2.08736 2.11572 1.92853 2.12287 2.23178 -2.78149 -0.70050 1.40176 -1.16738 3.01038 0.99526 -3.01343 0.15759 0.11607 -2.99609 3.13149 0.02121 0.00007 -3.11021 -3.13609 0.02103 -0.00452 -3.13059 3.05962 -0.11498 2.19045 -1.04476 0.00690 3.13196 -0.00686 3.13144 -1.32043 2.85627 0.80468 1.85374 -0.25274 -2.30434 -1.01551 1.14743 -3.13497 1.02947 -3.09077 -1.08998 3.12018 -1.00006 1.00073 3.07079 -0.08041 0.02010 -3.13109 -3.06042 0.06796 -0.01098 3.11740 1.08896 -3.09950 -1.00433 -1.07001 1.02471 3.11988 -3.10745 -1.01273 1.08244 -0.01642 3.12775 3.13476 -0.00425 -0.98382 1.10995 -3.07708 2.14829 -2.04112 0.05503 -0.00166 3.13961 -3.12990 0.01136 -3.13407 0.00335 0.00494 -3.14083 0.00411 -3.13394 3.11021 -0.02783 -3.14014 0.00564 0.00178 -3.13562 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00008 0.00009 0.00008 -0.00008 -0.00010 -0.00010 -0.00023 -0.00033 -0.00016 -0.00025 0.00004 -0.00000 -0.00003 -0.00006 -0.00000 -0.00009 0.00006 -0.00003 -0.00006 0.00004 -0.00020 -0.00016 -0.00006 0.00003 0.00004 0.00002 0.00014 0.00014 0.00012 0.00003 0.00003 0.00002 -0.00015 -0.00020 -0.00017 -0.00012 -0.00017 -0.00014 -0.00013 -0.00018 -0.00015 -0.00009 -0.00016 -0.00013 -0.00020 0.00010 0.00011 0.00014 0.00015 -0.00025 -0.00025 -0.00025 -0.00021 -0.00022 -0.00021 -0.00022 -0.00023 -0.00022 0.00002 0.00002 0.00009 0.00009 -0.00009 -0.00009 -0.00008 -0.00015 -0.00015 -0.00014 -0.00003 -0.00001 -0.00005 -0.00003 0.00007 0.00008 0.00007 0.00009 -0.00001 0.00001 0.00003 0.00006 -0.00007 -0.00008 -0.00009 -0.00010 3.33067 2.56959 2.56434 2.55712 2.68919 2.72189 2.66175 2.63432 2.61099 2.40319 2.63998 2.46983 2.62514 2.86125 2.06644 2.07154 2.88148 2.06521 2.07571 2.66215 2.64891 2.88908 2.07062 2.07174 2.63243 2.84217 2.62542 2.04671 2.62466 2.04316 2.57168 2.03228 2.06610 2.06701 2.06944 2.03607 2.62732 2.04619 2.03897 1.98424 2.22226 2.20246 1.85842 2.14688 1.84825 2.04892 2.02305 2.21078 1.88826 1.93811 1.94838 1.89748 1.90784 1.88312 1.99097 1.82149 1.90031 1.92781 1.92832 1.88992 2.09493 2.11770 2.06687 1.98016 1.91727 1.86344 1.92453 1.92122 1.85196 2.10808 2.08871 2.08636 2.11326 2.07581 2.09404 2.08096 2.10156 2.10066 1.84334 2.13749 2.30181 1.94472 1.93769 1.93792 1.87936 1.87811 1.88332 1.94621 2.12231 2.21455 1.85545 1.85515 1.96087 1.85549 1.96430 1.96415 2.08132 2.09716 2.10470 2.08010 2.08736 2.11572 1.92853 2.12288 2.23177 -2.78141 -0.70041 1.40184 -1.16746 3.01028 0.99516 -3.01366 0.15726 0.11591 -2.99635 3.13152 0.02120 0.00005 -3.11027 -3.13609 0.02093 -0.00446 -3.13063 3.05956 -0.11493 2.19025 -1.04492 0.00684 3.13200 -0.00682 3.13147 -1.32028 2.85641 0.80480 1.85378 -0.25271 -2.30432 -1.01566 1.14723 -3.13514 1.02936 -3.09093 -1.09012 3.12005 -1.00024 1.00058 3.07069 -0.08057 0.01997 -3.13129 -3.06033 0.06807 -0.01084 3.11755 1.08871 -3.09976 -1.00458 -1.07022 1.02449 3.11967 -3.10768 -1.01296 1.08222 -0.01640 3.12778 3.13485 -0.00416 -0.98390 1.10986 -3.07716 2.14814 -2.04128 0.05488 -0.00169 3.13959 -3.12995 0.01133 -3.13400 0.00343 0.00501 -3.14074 0.00410 -3.13393 3.11025 -0.02778 -3.14021 0.00556 0.00169 -3.13572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001412 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.349055e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7625 1.3598 1.357 1.3532 1.4231 1.4404 1.4085 1.394 1.3817 1.2717 1.397 1.307 1.3892 1.5141 1.0935 1.0962 1.5248 1.0929 1.0984 1.4088 1.4018 1.5288 1.0957 1.0963 1.393 1.504 1.3893 1.0831 1.3889 1.0812 1.3609 1.0754 1.0933 1.0938 1.0951 1.0774 1.3903 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.6886 127.3253 126.1927 106.4792 123.0059 105.8969 117.3943 115.9122 126.6688 108.1907 111.0452 111.6343 108.7167 109.3106 107.895 114.075 104.3623 108.8799 110.4549 110.4848 108.285 120.031 121.3357 118.4221 113.4553 109.852 106.7662 110.269 110.0775 106.1087 120.7842 119.6747 119.5388 121.0812 118.9344 119.98 119.2308 120.4102 120.3588 105.616 122.4682 131.8851 111.4246 111.0213 111.0342 107.6792 107.6076 107.9063 111.5098 121.5994 126.8839 106.3098 106.2914 112.3509 106.3116 112.5451 112.5378 119.2506 120.1585 120.5909 119.181 119.5967 121.2219 110.4964 121.6318 127.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -159.3675 -40.1355 80.3149 -66.8861 172.4821 57.0242 -172.657 9.0293 6.6502 -171.6635 179.4211 1.2151 0.0042 -178.2019 -179.6845 1.2048 -0.259 -179.3697 175.3034 -6.5877 125.5034 -59.8603 0.3953 179.4483 -0.3931 179.4185 -75.6549 163.6524 46.1045 106.2117 -14.4809 -132.0288 -58.1846 65.743 -179.6204 58.9846 -177.0879 -62.4513 178.7733 -57.2991 57.3375 175.9431 -4.6072 1.1519 -179.3985 -175.3493 3.8939 -0.6292 178.614 62.393 -177.5883 -57.5437 -61.3072 58.7114 178.7561 -178.044 -58.0253 62.0193 -0.9408 179.2071 179.6088 -0.2433 -56.3686 63.5956 -176.3037 123.088 -116.9478 3.1529 -0.0949 179.8863 -179.3303 0.6509 -179.569 0.1917 0.2832 -179.9561 0.2353 -179.5615 178.2021 -1.5947 -179.917 0.3233 0.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410405941 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.031704 0.000000 6.057470 2.150674 0.000000 5.157746 2.147899 2.146755 0.000000 7.388753 4.615844 5.788731 6.454786 0.000000 8.056622 3.927532 4.238816 5.738369 2.887920 0.000000 5.896073 2.956585 2.862590 4.182766 3.376436 2.268292 0.000000 9.917907 5.593201 5.357821 7.219843 4.856136 2.205260 4.031288 0.000000 6.717228 3.071750 3.624052 4.798681 2.356942 1.395285 1.261373 3.539173 0.000000 6.657537 3.214814 4.502980 5.086110 1.401333 2.469008 2.473224 4.650754 1.507568 0.000000 7.508527 5.362940 6.804413 7.105814 1.417900 4.283441 4.553088 6.228120 3.645600 2.361233 0.000000 4.509797 2.956264 2.951057 3.642860 3.862456 3.583897 1.388908 5.419516 2.331882 2.915963 4.722931 0.000000 8.277368 5.490074 7.251997 7.322037 2.474390 4.938082 5.431101 6.801949 4.417402 2.976426 1.518973 5.627356 0.000000 3.985203 2.351880 2.354568 2.354236 4.833692 4.501743 2.430802 6.275353 3.283781 3.658973 5.539221 1.399960 6.181026 0.000000 3.983955 4.255565 4.259068 4.757428 4.061353 4.396258 2.405774 6.212897 3.176961 3.521963 4.710891 1.392590 5.852749 2.403636 0.000000 2.693677 3.417462 3.437823 2.702419 5.759446 5.823752 3.694484 7.632342 4.541009 4.692721 6.224989 2.419370 6.864522 1.388037 2.773349 0.000000 9.198153 4.743586 5.376640 6.740188 2.972769 1.381358 3.585879 2.242235 2.498814 2.936035 4.222021 4.821000 4.610134 5.683308 5.569760 6.985900 0.000000 9.611240 6.059199 7.763832 8.075465 3.010240 4.909482 5.993258 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2.827920 4.936238 5.189087 6.893843 4.267425 2.786859 2.163659 5.273609 1.094166 5.597709 5.664404 6.243250 4.757273 2.156487 6.299388 5.752341 6.304343 6.566069 6.069182 2.801328 2.394300 3.061713 2.469132 0.000000 8.561397 6.361179 8.169722 8.066091 3.364881 5.990502 6.350890 7.855814 5.408457 3.946347 2.107696 6.400399 1.093399 6.912522 6.469735 7.436282 5.666968 2.151099 7.349575 7.292625 7.027426 7.485753 6.929072 3.967581 3.853611 2.424864 2.422753 1.740902 0.000000 4.836908 4.983145 4.975294 5.726273 3.775529 4.223649 2.626028 5.925090 3.192720 3.591987 4.475945 2.141684 5.794224 3.384334 1.081920 3.855191 5.321629 6.728141 4.753508 4.641953 2.136709 3.370745 6.216278 3.261368 4.643836 4.864169 4.044572 5.807697 6.401320 0.000000 2.823218 3.666111 3.693720 2.361252 6.624947 6.626033 4.578414 8.383401 5.383672 5.477497 7.027604 3.403788 7.505687 2.152456 3.854042 1.080800 7.749580 8.601194 7.149369 2.719657 3.380930 2.134731 8.710606 4.631084 5.780118 7.959123 6.396306 6.772637 8.043962 4.935877 0.000000 9.295163 4.892329 5.909175 6.989670 2.516697 2.169343 4.079006 3.294757 2.848495 2.699293 3.532339 5.138289 3.700149 5.950949 5.813844 7.175312 1.074441 3.117152 3.235548 5.825662 7.059687 7.652024 2.211947 3.784757 2.474463 3.893918 4.441187 3.927204 4.740605 5.582796 7.917406 0.000000 9.595351 5.481571 7.073865 7.582130 2.805644 4.076189 5.410244 5.446717 4.178407 3.186402 2.883081 6.090002 2.181436 6.701144 6.640903 7.707996 3.226611 1.090801 5.307496 6.617833 7.654749 8.132310 4.297127 3.965553 2.637719 3.278116 3.867110 2.519824 3.073913 6.515834 8.346021 2.164539 0.000000 10.252004 6.524061 8.362019 8.507346 4.037171 5.772393 6.852164 7.189493 5.684281 4.447077 3.488878 7.309138 2.164729 7.773096 7.759941 8.596287 4.975858 1.090540 7.036566 7.714357 8.584393 8.967883 6.012041 4.934143 3.855350 3.782834 4.302524 2.503847 2.470807 7.697983 9.136662 3.913592 1.750244 0.000000 10.214780 6.941261 8.512539 8.967098 3.290746 5.261882 6.493099 6.579824 5.298989 4.205676 2.791727 7.052077 2.173433 7.809811 7.294397 8.681400 4.420602 1.091723 6.475443 7.980988 8.219689 8.862024 5.405383 4.833359 3.996441 2.621625 3.797311 3.074197 2.535111 6.994284 9.393717 3.389637 1.760560 1.760499 0.000000 8.164617 4.604939 3.812962 5.809531 4.771525 2.144830 2.544327 2.119733 2.754305 4.235123 6.174673 3.818576 6.988640 4.657774 4.622890 5.947442 3.232377 7.052191 1.077411 4.572120 5.916340 6.471635 3.182736 4.841552 4.630267 6.628694 6.508014 6.917705 8.013812 4.477474 6.719598 4.220135 6.213390 7.911390 7.369402 0.000000 2.855451 5.978710 5.993753 5.997200 5.619044 6.481369 4.540858 8.278646 5.254650 5.307190 5.852576 3.391284 7.020398 3.859975 2.137536 3.389507 7.584303 8.262379 7.048556 5.357638 1.081579 2.149338 8.570858 4.532952 6.238911 6.294784 5.023887 6.870412 7.361519 2.456520 4.275070 7.719361 8.251017 9.112027 8.618294 6.655746 0.000000 11.279424 6.565954 6.910575 8.490056 4.990128 3.231621 5.478922 2.149542 4.568844 5.115394 6.121147 6.814709 6.360375 7.654947 7.565838 9.004561 2.185143 5.517057 3.155063 7.317670 8.925332 9.561080 1.078464 6.194178 4.946673 6.267194 7.023832 6.612463 7.356212 7.222869 9.734692 2.714520 4.536028 6.146030 5.529855 4.169927 9.589700 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3145956 0.1480339 0.1239809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126071 0.000000 6.067453 2.174117 0.000000 5.185539 2.170796 2.168871 0.000000 7.133886 5.400282 6.196670 6.977313 0.000000 8.124164 4.180858 4.563841 6.014263 3.034638 0.000000 5.949320 2.894399 2.938367 4.197221 3.320357 2.291199 0.000000 10.028709 5.544488 5.486863 7.284698 5.055750 2.222941 4.089692 0.000000 6.771969 3.441795 4.002545 5.136690 2.379691 1.408541 1.271712 3.575675 0.000000 6.718366 4.062729 5.127210 5.778529 1.423052 2.478003 2.491910 4.670082 1.514120 0.000000 7.091567 6.257232 7.238178 7.697017 1.440369 4.442168 4.481468 6.461326 3.671911 2.397238 0.000000 4.554862 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7.409701 1.075430 3.356161 3.250675 6.467147 6.770400 7.623639 2.227722 3.745105 2.333133 4.139631 4.559826 3.929223 4.931917 4.943641 8.295293 0.000000 9.589577 6.980756 8.195627 8.904388 2.762475 4.257403 5.539497 5.651267 4.311109 3.263741 2.846047 6.167942 2.180334 7.270998 6.148072 8.178416 3.408963 1.093332 5.507689 7.747003 7.198844 8.134467 4.484869 4.010608 2.775282 3.198919 3.847283 2.532546 3.082525 5.547947 9.075141 2.337594 0.000000 10.222695 8.081068 9.526849 9.935628 4.040385 5.922271 6.957843 7.366111 5.791551 4.507100 3.499222 7.369138 2.175663 8.361947 7.221266 9.097982 5.132553 1.093817 7.203454 8.897417 8.064358 8.952738 6.179786 4.950404 3.955797 3.794184 4.326618 2.510493 2.503615 6.676803 9.940918 4.070169 1.765835 0.000000 9.887420 8.306651 9.409741 10.061242 3.349054 5.586860 6.591904 7.020650 5.471559 4.327024 2.803889 7.007383 2.176793 8.191232 6.637477 8.916429 4.825487 1.095099 6.846389 8.912144 7.513586 8.602343 5.867064 4.887606 4.157029 2.610791 3.805333 3.082022 2.529703 5.881013 9.870131 3.792171 1.766063 1.769817 0.000000 8.300723 4.029022 3.461434 5.421879 4.925546 2.151734 2.603148 2.135290 2.786680 4.260112 6.331103 3.895467 7.119797 4.535822 4.908724 5.884968 3.250516 7.265778 1.077441 4.197204 6.172773 6.572023 3.206035 4.850593 4.567643 6.828102 6.587750 6.931989 8.144313 4.911542 6.555510 4.230714 6.406212 8.067860 7.701428 0.000000 2.875246 6.032796 6.025829 6.022985 4.863612 6.405202 4.584460 8.381613 5.114718 4.927140 4.788209 3.409556 6.060448 3.872744 2.148060 3.402383 7.336815 7.328986 7.203008 5.376713 1.082796 2.153523 8.451486 4.250614 5.930141 5.010792 3.903385 6.143668 6.233667 2.474530 4.293045 7.262657 7.462314 8.211434 7.523043 7.006774 0.000000 11.345691 7.002505 7.385519 8.964209 5.181840 3.250809 5.523655 2.160131 4.595157 5.119308 6.383151 6.857045 6.553950 7.857168 7.452802 9.182155 2.195220 5.790194 3.175465 7.713602 8.835306 9.601231 1.078976 6.178280 4.799046 6.645740 7.219468 6.611427 7.605988 6.966659 9.986447 2.741822 4.717867 6.322485 6.039211 4.192525 9.414278 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877919 0.1546532 0.1123282 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.7217325277 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 -0.0406576954 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 627 A 604 A 604 965 627 89 89 2127.0814151002 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 -0.0410153804 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 627 A 604 A 604 965 627 89 89 2127.1215291394 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 -0.0408757357 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 627 A 604 A 604 965 627 89 89 2126.6528575115 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 -0.0408473549 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 627 A 604 A 604 965 627 89 89 2126.6620655281 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 -0.0408088963 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 627 A 604 A 604 965 627 89 89 2125.8249190309 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 -0.0407523120 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 627 A 604 A 604 965 627 89 89 2125.2151623036 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 -0.0407242366 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 627 A 604 A 604 965 627 89 89 2124.2769266185 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 -0.0406787558 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 627 A 604 A 604 965 627 89 89 2124.3182331146 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 -0.0391043761 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 627 A 604 A 604 965 627 89 89 2106.2536997538 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 -0.0402724875 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 627 A 604 A 604 965 627 89 89 2120.5551620141 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 -0.0404958277 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 627 A 604 A 604 965 627 89 89 2115.3534621476 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 -0.0404092480 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 627 A 604 A 604 965 627 89 89 2118.9952411633 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 -0.0405462722 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 627 A 604 A 604 965 627 89 89 2121.7143357763 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 -0.0406173504 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 627 A 604 A 604 965 627 89 89 2119.6531278926 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 -0.0405455443 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 627 A 604 A 604 965 627 89 89 2120.7093726332 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 -0.0406058588 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 627 A 604 A 604 965 627 89 89 2120.0891341415 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 -0.0406206878 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 627 A 604 A 604 965 627 89 89 2122.3903554517 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 -0.0406940243 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 627 A 604 A 604 965 627 89 89 2146.6284818611 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 -0.0417995454 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 627 A 604 A 604 965 627 89 89 2122.2382478787 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 -0.0407203538 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 627 A 604 A 604 965 627 89 89 2120.1314767186 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 -0.0406240701 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 627 A 604 A 604 965 627 89 89 2117.1209834224 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 -0.0405507181 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 627 A 604 A 604 965 627 89 89 2118.6149282565 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 -0.0405833078 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 627 A 604 A 604 965 627 89 89 2118.9044535223 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 -0.0405880939 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 627 A 604 A 604 965 627 89 89 2119.6249173983 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 -0.0406080465 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 627 A 604 A 604 965 627 89 89 2119.1866203557 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 -0.0405871564 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 627 A 604 A 604 965 627 89 89 2119.9260778223 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 -0.0406156982 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 627 A 604 A 604 965 627 89 89 2117.1185025914 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 -0.0405987566 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 627 A 604 A 604 965 627 89 89 2118.8814671610 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 -0.0406011278 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 627 A 604 A 604 965 627 89 89 2119.4860575758 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 -0.0406036122 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 627 A 604 A 604 965 627 89 89 2119.6567376983 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 -0.0406409162 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 627 A 604 A 604 965 627 89 89 2118.7885904433 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 -0.0406237348 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 627 A 604 A 604 965 627 89 89 2118.9861624408 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 -0.0406229888 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 627 A 604 A 604 965 627 89 89 2118.7796022404 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 -0.0406266748 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 627 A 604 A 604 965 627 89 89 2115.2435143221 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 -0.0405425113 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 627 A 604 A 604 965 627 89 89 2115.3160745363 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 -0.0407214180 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 627 A 604 A 604 965 627 89 89 2112.9577759258 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 -0.0408624187 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 627 A 604 A 604 965 627 89 89 2114.3755043132 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 -0.0407287436 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 627 A 604 A 604 965 627 89 89 2104.1107458130 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 -0.0400702623 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 627 A 604 A 604 965 627 89 89 2113.1802394808 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 -0.0405747099 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 627 A 604 A 604 965 627 89 89 2124.2931631478 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 -0.0412075397 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 627 A 604 A 604 965 627 89 89 2111.4890455817 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 -0.0402281491 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 627 A 604 A 604 965 627 89 89 2122.4568778872 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 -0.0410414033 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 627 A 604 A 604 965 627 89 89 2115.0300056252 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 -0.0406004663 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 627 A 604 A 604 965 627 89 89 2118.7650247919 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 -0.0406893029 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 627 A 604 A 604 965 627 89 89 2113.6104949033 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 -0.0405006247 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 627 A 604 A 604 965 627 89 89 2119.7702310513 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 -0.0407354062 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 627 A 604 A 604 965 627 89 89 2113.9593127396 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 -0.0405101495 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 627 A 604 A 604 965 627 89 89 2119.2214703760 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 -0.0407053041 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 627 A 604 A 604 965 627 89 89 2113.7882579989 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 -0.0405102289 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 627 A 604 A 604 965 627 89 89 2119.4102925110 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 -0.0407215846 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 627 A 604 A 604 965 627 89 89 2113.8555934746 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 -0.0405211313 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 627 A 604 A 604 965 627 89 89 2119.3177855010 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 -0.0407226802 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 627 A 604 A 604 965 627 89 89 2113.8280490947 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 -0.0405274113 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 627 A 604 A 604 965 627 89 89 2119.3324787848 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 -0.0407293768 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 627 A 604 A 604 965 627 89 89 2113.8283545538 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 -0.0405338357 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 627 A 604 A 604 965 627 89 89 2119.3063029447 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 -0.0407337467 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 627 A 604 A 604 965 627 89 89 2113.8129283441 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 -0.0405388853 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 627 A 604 A 604 965 627 89 89 2119.2951420605 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 -0.0407384019 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 627 A 604 A 604 965 627 89 89 2113.8002477084 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 -0.0405433293 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 627 A 604 A 604 965 627 89 89 2119.2785174415 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 -0.0407423866 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 627 A 604 A 604 965 627 89 89 2113.7849143475 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 -0.0405471065 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 627 A 604 A 604 965 627 89 89 2119.2642237295 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 -0.0407460551 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 627 A 604 A 604 965 627 89 89 2113.7697655531 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 -0.0405503961 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 627 A 604 A 604 965 627 89 89 2119.2492140153 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 -0.0407493121 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 627 A 604 A 604 965 627 89 89 2113.7541355892 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 -0.0405532532 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 627 A 604 A 604 965 627 89 89 2119.2345941408 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 -0.0407522353 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 627 A 604 A 604 965 627 89 89 2113.7385321679 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 -0.0405557523 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 627 A 604 A 604 965 627 89 89 2119.2199799117 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 -0.0407548459 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 627 A 604 A 604 965 627 89 89 2113.7229483441 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 -0.0405579445 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 627 A 604 A 604 965 627 89 89 2119.2056048178 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 -0.0407571865 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 627 A 604 A 604 965 627 89 89 2113.7075373925 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 -0.0405598774 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 627 A 604 A 604 965 627 89 89 2119.1914392298 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 -0.0407592880 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 627 A 604 A 604 965 627 89 89 2113.6923524381 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 -0.0405615897 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 627 A 604 A 604 965 627 89 89 2119.1775245522 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 -0.0407611799 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 627 A 604 A 604 965 627 89 89 2113.6774492306 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 -0.0405631143 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 627 A 604 A 604 965 627 89 89 2119.1638581597 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 -0.0407628878 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 627 A 604 A 604 965 627 89 89 2113.6628536359 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 -0.0405644784 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 627 A 604 A 604 965 627 89 89 2119.1504506688 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 -0.0407644347 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 627 A 604 A 604 965 627 89 89 2113.6485894531 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 -0.0405657057 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 627 A 604 A 604 965 627 89 89 2119.1373317893 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 -0.0407658430 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 627 A 604 A 604 965 627 89 89 2113.6346831508 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 -0.0405668174 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 627 A 604 A 604 965 627 89 89 2119.1245086168 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 -0.0407671312 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 627 A 604 A 604 965 627 89 89 2113.6211447896 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 -0.0405678311 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 627 A 604 A 604 965 627 89 89 2119.1119856058 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 -0.0407683153 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 627 A 604 A 604 965 627 89 89 2113.6079780588 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 -0.0405687616 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 627 A 604 A 604 965 627 89 89 2119.0997697344 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 -0.0407694099 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 627 A 604 A 604 965 627 89 89 2113.5951840483 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 -0.0405696215 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 627 A 604 A 604 965 627 89 89 2119.0878649151 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 -0.0407704274 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 627 A 604 A 604 965 627 89 89 2113.5827627679 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 -0.0405704219 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 627 A 604 A 604 965 627 89 89 2119.0762711706 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 -0.0407713786 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 627 A 604 A 604 965 627 89 89 2113.5707122812 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 -0.0405711721 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 627 A 604 A 604 965 627 89 89 2119.0649899154 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 -0.0407722728 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 627 A 604 A 604 965 627 89 89 2113.5590298443 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 -0.0405718802 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 627 A 604 A 604 965 627 89 89 2119.0540198819 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 -0.0407731182 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 627 A 604 A 604 965 627 89 89 2113.5477128030 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 -0.0405725530 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 627 A 604 A 604 965 627 89 89 2114.3744511001 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 -0.0407285488 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 627 A 604 A 604 965 627 89 89 2115.4951031765 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 -0.0411177713 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 627 A 604 A 604 965 627 89 89 2108.8303390107 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 -0.0406720542 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 627 A 604 A 604 965 627 89 89 2113.5896716240 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 -0.0407135602 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 627 A 604 A 604 965 627 89 89 2115.0764948727 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 -0.0412970174 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 627 A 604 A 604 965 627 89 89 2115.6921009358 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 -0.0407582159 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 627 A 604 A 604 965 627 89 89 2112.5989670617 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 -0.0408555730 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 627 A 604 A 604 965 627 89 89 2112.1575004874 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 -0.0407201492 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 627 A 604 A 604 965 627 89 89 2112.8925652411 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 -0.0407143287 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 627 A 604 A 604 965 627 89 89 2114.5085065661 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 -0.0407270707 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 627 A 604 A 604 965 627 89 89 2114.3032638662 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 -0.0410892744 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 627 A 604 A 604 965 627 89 89 2110.2091540382 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 -0.0411774695 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 627 A 604 A 604 965 627 89 89 2112.6352658851 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 -0.0407381470 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 627 A 604 A 604 965 627 89 89 2108.7603087097 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 -0.0405607736 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 627 A 604 A 604 965 627 89 89 2115.2635214143 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 -0.0403991668 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 627 A 604 A 604 965 627 89 89 2111.7886960577 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 -0.0405956458 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 627 A 604 A 604 965 627 89 89 2112.3220373243 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 -0.0406856045 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 627 A 604 A 604 965 627 89 89 2109.0273678186 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 -0.0406272777 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 627 A 604 A 604 965 627 89 89 2112.6659335725 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 -0.0407471153 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 627 A 604 A 604 965 627 89 89 2112.8948658316 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 -0.0409795668 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 627 A 604 A 604 965 627 89 89 2112.3713806467 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 -0.0407202237 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 627 A 604 A 604 965 627 89 89 2119.1310085886 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 -0.0408973042 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 627 A 604 A 604 965 627 89 89 2114.2792132116 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 -0.0407348365 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 627 A 604 A 604 965 627 89 89 2112.5424724962 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 -0.0407218701 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 627 A 604 A 604 965 627 89 89 2106.6763900044 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 -0.0405724418 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 627 A 604 A 604 965 627 89 89 2112.4748719527 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 -0.0407532114 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 627 A 604 A 604 965 627 89 89 2112.2167657418 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 -0.0408002125 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 627 A 604 A 604 965 627 89 89 2113.2323153234 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 -0.0410139444 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 627 A 604 A 604 965 627 89 89 2113.0423170265 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 -0.0408212635 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 627 A 604 A 604 965 627 89 89 2112.5689323998 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 -0.0407754532 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 627 A 604 A 604 965 627 89 89 2116.1926467842 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 -0.0411222581 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 627 A 604 A 604 965 627 89 89 2112.8956115790 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 -0.0407909390 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 627 A 604 A 604 965 627 89 89 2112.8172409016 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 -0.0407852312 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 627 A 604 A 604 965 627 89 89 2112.6110730581 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 -0.0408098681 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 627 A 604 A 604 965 627 89 89 2112.4168255635 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 -0.0407828822 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 627 A 604 A 604 965 627 89 89 2112.3582744180 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 -0.0407612338 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 627 A 604 A 604 965 627 89 89 2112.2973997304 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 -0.0407546252 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 627 A 604 A 604 965 627 89 89 2111.9238263955 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 -0.0407070421 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 627 A 604 A 604 965 627 89 89 2112.0055677260 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 -0.0407149629 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 627 A 604 A 604 965 627 89 89 2111.9260881663 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 -0.0406999437 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 627 A 604 A 604 965 627 89 89 2112.0199358276 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 -0.0407169815 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 627 A 604 A 604 965 627 89 89 2111.9323141887 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 -0.0407054859 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= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69929124276 -1579.89480488156 -0.195513638796 -1580.17398765323 -0.279182771670 -1580.19641733518 -0.022429681953 -1580.20885579536 -0.012438460181 -1580.20935367164 -0.000497876281 -1580.20942370013 -0.000070028490 -1580.20943047416 -0.000006774030 -1580.20943080756 -0.000000333400 -1580.20943088397 -0.000000076406 -1580.20943088854 -0.000000004567 -1580.20943088921 -0.000000000671 -1580.20943088903 0.000000000181 -1580.20943088921 -0.000000000183 -1580.20943088912 0.000000000085 -1580.20943089 15 1.575510813207e+03 -8.002956274352e+03 2.703793993209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.06709599e-01 2.96106518e+00 4.93945299e-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 9 9 9 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 -0.014117019 0.005449823 -0.000773894 0.013062193 0.004760747 -0.008968269 0.005233395 -0.014892584 0.006047722 -0.010850838 -0.004403181 -0.010854276 0.006387885 -0.000902894 0.007641989 -0.001567838 0.001632613 -0.001042689 -0.003217648 -0.006700204 0.004088136 0.008653363 -0.011900312 0.005853084 0.000400766 0.005099405 -0.003466054 -0.007136004 -0.006164099 -0.006718106 -0.001751745 0.012082456 -0.001275810 -0.000280280 0.001222540 0.000215282 -0.000949473 0.001464879 -0.003384306 -0.001592848 0.000173135 0.000779180 0.001163395 0.002028333 0.004562226 -0.003765071 -0.001415979 -0.003962552 0.006207021 0.007441527 -0.006632773 0.003406257 -0.001499399 -0.001262827 -0.012848078 -0.006413712 0.006865592 -0.006328050 0.010036305 0.008237985 0.000011299 0.003419787 0.004063054 0.006836002 -0.002778310 -0.000016098 0.012367688 0.002100201 -0.003159852 0.000271890 0.000098158 0.001220603 0.001641380 -0.000150989 0.000099260 0.001231850 -0.000510923 0.001007607 -0.001526760 -0.001160027 0.000578182 -0.001051027 -0.001334502 0.000122816 -0.000289937 0.002090192 -0.000060042 0.001384520 0.000055962 0.000151732 0.000622474 -0.001029458 -0.000889925 -0.001531723 0.000235277 0.000302038 -0.000995955 -0.001490556 0.000858436 0.000441856 0.001017695 -0.002286552 0.000930984 0.001083067 0.001872343 -0.000306520 0.000560715 -0.000346976 -0.000802345 0.000853069 0.000460623 0.000654941 -0.000158758 0.000073110 0.014892584 0.004940271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21350512896 -1580.21351796198 -0.000012833020 -1580.21351806601 -0.000000104039 -1580.21351811643 -0.000000050413 -1580.21351812305 -0.000000006622 -1580.21351812480 -0.000000001750 -1580.21351812504 -0.000000000242 -1580.21351812489 0.000000000152 -1580.21351812500 -0.000000000105 -1580.21351812499 0.000000000005 -1580.21351812 10 1.574849117474e+03 -7.939386849561e+03 2.672434601705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT1134045.800S Fri Dec 24 05:27:28 2021 -2.99469849e-01 3.35907064e+00 7.98431843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2135181 1.366E-9 5.044E-6 -3.7765305,0.0051533,3.7713771,12.9419693,-8.157936,1.3554665 C01 [X(C15H15Cl1F3N3O1)] 0.0407408 3.3307552 -0.9565254 -0.000001151 -0.000000168 -0.000009561 0.000009165 -0.000000881 -0.000000125 -0.000000805 0.000004130 0.000000357 -0.000002815 -0.000000850 0.000003330 -0.000004734 0.000000407 -0.000003294 0.000000691 0.000014770 0.000008557 -0.000005133 0.000004578 0.000003730 0.000002661 0.000000433 0.000016573 0.000004788 -0.000001657 -0.000005489 0.000002183 -0.000006367 0.000004226 0.000002633 0.000000153 -0.000003577 -0.000006655 0.000003319 0.000001614 -0.000002627 0.000001208 -0.000000924 0.000006063 0.000003420 0.000007009 0.000005817 -0.000007588 -0.000005233 -0.000003868 0.000000935 -0.000009012 -0.000002009 -0.000003830 0.000012978 -0.000001091 0.000000326 0.000000917 -0.000010225 -0.000005344 0.000003531 0.000002863 -0.000010604 -0.000001409 -0.000004666 0.000004721 -0.000001770 -0.000002844 0.000002264 -0.000008399 -0.000005154 0.000000892 0.000004680 0.000006043 -0.000003798 0.000001134 -0.000000222 -0.000001486 0.000001184 -0.000001752 0.000002572 -0.000005300 0.000004308 -0.000001212 -0.000004951 0.000004705 -0.000004304 -0.000004278 0.000003689 -0.000006462 -0.000003470 -0.000002949 0.000005935 -0.000007074 -0.000000123 -0.000000320 -0.000005812 0.000001135 0.000003664 0.000000756 0.000003389 -0.000002283 0.000001357 0.000002735 -0.000005407 -0.000000287 0.000000554 -0.000000299 -0.000001443 -0.000001193 0.000003292 0.000008371 -0.000002769 0.000003599 -0.000011391 -0.000000639 0.000002243 0.000012497 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization triflumizole_E CONF219 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF219 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 19 19 19 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF219/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 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7625 1.3598 1.357 1.3532 1.4231 1.4404 1.4085 1.394 1.3817 1.2717 1.397 1.307 1.3892 1.5141 1.0935 1.0962 1.5248 1.0929 1.0984 1.4088 1.4018 1.5288 1.0957 1.0963 1.393 1.504 1.3893 1.0831 1.3889 1.0812 1.3609 1.0754 1.0933 1.0938 1.0951 1.0774 1.3903 1.0828 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.6886 127.3253 126.1927 106.4792 123.0059 105.8969 117.3943 115.9122 126.6688 108.1907 111.0452 111.6343 108.7167 109.3106 107.895 114.075 104.3623 108.8799 110.4549 110.4848 108.285 120.031 121.3357 118.4221 113.4553 109.852 106.7662 110.269 110.0775 106.1087 120.7842 119.6747 119.5388 121.0812 118.9344 119.98 119.2308 120.4102 120.3588 105.616 122.4682 131.8851 111.4246 111.0213 111.0342 107.6792 107.6076 107.9063 111.5098 121.5994 126.8839 106.3098 106.2914 112.3509 106.3116 112.5451 112.5378 119.2506 120.1585 120.5909 119.181 119.5967 121.2219 110.4964 121.6318 127.8715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -159.3675 -40.1355 80.3149 -66.8861 172.4821 57.0242 -172.657 9.0293 6.6502 -171.6635 179.4211 1.2151 0.0042 -178.2019 -179.6845 1.2048 -0.259 -179.3697 175.3034 -6.5877 125.5034 -59.8603 0.3953 179.4483 -0.3931 179.4185 -75.6549 163.6524 46.1045 106.2117 -14.4809 -132.0288 -58.1846 65.743 -179.6204 58.9846 -177.0879 -62.4513 178.7733 -57.2991 57.3375 175.9431 -4.6072 1.1519 -179.3985 -175.3493 3.8939 -0.6292 178.614 62.393 -177.5883 -57.5437 -61.3072 58.7114 178.7561 -178.044 -58.0253 62.0193 -0.9408 179.2071 179.6088 -0.2433 -56.3686 63.5956 -176.3037 123.088 -116.9478 3.1529 -0.0949 179.8863 -179.3303 0.6509 -179.569 0.1917 0.2832 -179.9561 0.2353 -179.5615 178.2021 -1.5947 -179.917 0.3233 0.1018 -179.6579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00195 0.00321 0.00444 0.00500 0.00691 0.00739 0.00792 0.01187 0.01296 0.01446 0.01661 0.01796 0.02002 0.02049 0.02321 0.02545 0.02629 0.02662 0.02738 0.02814 0.03207 0.03699 0.03852 0.04486 0.04495 0.04830 0.04906 0.05299 0.05884 0.05924 0.06253 0.07082 0.08198 0.09712 0.10390 0.10570 0.10603 0.10757 0.11346 0.11395 0.11529 0.12058 0.12064 0.12142 0.12514 0.13278 0.13934 0.14382 0.15560 0.15680 0.17321 0.18359 0.18725 0.19284 0.19593 0.20423 0.20842 0.21904 0.22649 0.23064 0.23379 0.23592 0.23702 0.23726 0.24816 0.25264 0.26143 0.26872 0.28322 0.28761 0.30137 0.31306 0.31519 0.32067 0.32180 0.32354 0.32466 0.32940 0.33131 0.33313 0.33625 0.33960 0.34025 0.34345 0.35655 0.35946 0.36085 0.36418 0.36939 0.37073 0.37487 0.38144 0.39143 0.39416 0.39638 0.42125 0.43731 0.45106 0.46206 0.46591 0.46710 0.47777 0.50441 0.50952 0.54598 0.58084 0.75980 Angle between quadratic step and forces= 73.81 degrees. 1 2 0.00030822 0.00000005 0.00000003 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 3.33068 2.56958 2.56436 2.55713 2.68918 2.72190 2.66176 2.63434 2.61098 2.40319 2.63999 2.46984 2.62514 2.86127 2.06645 2.07154 2.88148 2.06521 2.07572 2.66216 2.64893 2.88908 2.07062 2.07175 2.63243 2.84215 2.62541 2.04671 2.62465 2.04315 2.57168 2.03227 2.06610 2.06701 2.06944 2.03607 2.62732 2.04619 2.03897 1.98424 2.22225 2.20248 1.85841 2.14686 1.84825 2.04892 2.02305 2.21079 1.88828 1.93810 1.94839 1.89746 1.90783 1.88312 1.99098 1.82146 1.90031 1.92780 1.92832 1.88993 2.09494 2.11771 2.06686 1.98017 1.91728 1.86342 1.92456 1.92121 1.85195 2.10808 2.08872 2.08635 2.11327 2.07580 2.09405 2.08097 2.10155 2.10066 1.84335 2.13747 2.30183 1.94473 1.93769 1.93791 1.87936 1.87811 1.88332 1.94621 2.12231 2.21454 1.85546 1.85513 1.96089 1.85549 1.96428 1.96415 2.08132 2.09716 2.10471 2.08010 2.08736 2.11572 1.92853 2.12287 2.23178 -2.78149 -0.70050 1.40176 -1.16738 3.01038 0.99526 -3.01343 0.15759 0.11607 -2.99609 3.13149 0.02121 0.00007 -3.11021 -3.13609 0.02103 -0.00452 -3.13059 3.05962 -0.11498 2.19045 -1.04476 0.00690 3.13196 -0.00686 3.13144 -1.32043 2.85627 0.80468 1.85374 -0.25274 -2.30434 -1.01551 1.14743 -3.13497 1.02947 -3.09077 -1.08998 3.12018 -1.00006 1.00073 3.07079 -0.08041 0.02010 -3.13109 -3.06042 0.06796 -0.01098 3.11740 1.08896 -3.09950 -1.00433 -1.07001 1.02471 3.11988 -3.10745 -1.01273 1.08244 -0.01642 3.12775 3.13476 -0.00425 -0.98382 1.10995 -3.07708 2.14829 -2.04112 0.05503 -0.00166 3.13961 -3.12990 0.01136 -3.13407 0.00335 0.00494 -3.14083 0.00411 -3.13394 3.11021 -0.02783 -3.14014 0.00564 0.00178 -3.13562 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 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-0.00003 0.00010 0.00010 0.00009 0.00009 -0.00002 0.00003 0.00010 0.00015 -0.00007 -0.00007 -0.00013 -0.00013 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00009 0.00006 0.00005 -0.00006 -0.00007 -0.00007 -0.00036 -0.00045 -0.00024 -0.00033 0.00009 -0.00002 -0.00001 -0.00012 -0.00005 -0.00013 0.00005 -0.00003 -0.00009 0.00001 -0.00013 -0.00012 -0.00006 0.00003 0.00005 0.00001 0.00022 0.00024 0.00025 0.00011 0.00014 0.00015 -0.00013 -0.00014 -0.00012 -0.00011 -0.00012 -0.00010 -0.00012 -0.00013 -0.00011 -0.00006 -0.00019 -0.00007 -0.00020 0.00010 0.00015 0.00011 0.00016 -0.00021 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00003 -0.00001 0.00010 0.00011 -0.00006 -0.00006 -0.00006 -0.00018 -0.00018 -0.00018 -0.00004 0.00002 -0.00009 -0.00003 0.00010 0.00010 0.00009 0.00009 -0.00002 0.00003 0.00010 0.00015 -0.00007 -0.00007 -0.00013 -0.00013 3.33068 2.56960 2.56434 2.55713 2.68917 2.72190 2.66173 2.63433 2.61100 2.40319 2.63998 2.46984 2.62515 2.86124 2.06644 2.07153 2.88147 2.06521 2.07571 2.66214 2.64891 2.88908 2.07062 2.07174 2.63244 2.84217 2.62542 2.04671 2.62466 2.04315 2.57168 2.03228 2.06611 2.06701 2.06944 2.03606 2.62732 2.04619 2.03897 1.98425 2.22227 2.20245 1.85842 2.14690 1.84825 2.04892 2.02306 2.21078 1.88827 1.93810 1.94841 1.89745 1.90786 1.88311 1.99099 1.82148 1.90030 1.92780 1.92832 1.88992 2.09494 2.11770 2.06686 1.98016 1.91729 1.86342 1.92455 1.92121 1.85195 2.10809 2.08871 2.08634 2.11326 2.07581 2.09403 2.08096 2.10156 2.10066 1.84335 2.13748 2.30182 1.94474 1.93768 1.93791 1.87935 1.87811 1.88332 1.94621 2.12232 2.21454 1.85545 1.85516 1.96087 1.85549 1.96430 1.96413 2.08131 2.09717 2.10470 2.08010 2.08736 2.11572 1.92854 2.12288 2.23177 -2.78140 -0.70044 1.40181 -1.16745 3.01031 0.99519 -3.01379 0.15714 0.11583 -2.99642 3.13158 0.02119 0.00006 -3.11033 -3.13614 0.02089 -0.00447 -3.13063 3.05953 -0.11496 2.19031 -1.04488 0.00684 3.13199 -0.00681 3.13145 -1.32021 2.85651 0.80493 1.85386 -0.25260 -2.30419 -1.01565 1.14729 -3.13509 1.02936 -3.09088 -1.09008 3.12006 -1.00019 1.00062 3.07072 -0.08060 0.02003 -3.13129 -3.06033 0.06811 -0.01088 3.11756 1.08876 -3.09972 -1.00454 -1.07023 1.02449 3.11966 -3.10767 -1.01296 1.08222 -0.01645 3.12774 3.13486 -0.00414 -0.98388 1.10989 -3.07714 2.14811 -2.04131 0.05485 -0.00169 3.13963 -3.12999 0.01133 -3.13397 0.00344 0.00503 -3.14074 0.00408 -3.13391 3.11031 -0.02768 -3.14022 0.00557 0.00165 -3.13575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001765 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.526066e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7625 1.3598 1.357 1.3532 1.4231 1.4404 1.4085 1.394 1.3817 1.2717 1.397 1.307 1.3892 1.5141 1.0935 1.0962 1.5248 1.0929 1.0984 1.4088 1.4018 1.5288 1.0957 1.0963 1.393 1.504 1.3893 1.0831 1.3889 1.0812 1.3609 1.0754 1.0933 1.0938 1.0951 1.0774 1.3903 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.6886 127.3253 126.1927 106.4792 123.0059 105.8969 117.3943 115.9122 126.6688 108.1907 111.0452 111.6343 108.7167 109.3106 107.895 114.075 104.3623 108.8799 110.4549 110.4848 108.285 120.031 121.3357 118.4221 113.4553 109.852 106.7662 110.269 110.0775 106.1087 120.7842 119.6747 119.5388 121.0812 118.9344 119.98 119.2308 120.4102 120.3588 105.616 122.4682 131.8851 111.4246 111.0213 111.0342 107.6792 107.6076 107.9063 111.5098 121.5994 126.8839 106.3098 106.2914 112.3509 106.3116 112.5451 112.5378 119.2506 120.1585 120.5909 119.181 119.5967 121.2219 110.4964 121.6318 127.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -159.3675 -40.1355 80.3149 -66.8861 172.4821 57.0242 -172.657 9.0293 6.6502 -171.6635 179.4211 1.2151 0.0042 -178.2019 -179.6845 1.2048 -0.259 -179.3697 175.3034 -6.5877 125.5034 -59.8603 0.3953 179.4483 -0.3931 179.4185 -75.6549 163.6524 46.1045 106.2117 -14.4809 -132.0288 -58.1846 65.743 -179.6204 58.9846 -177.0879 -62.4513 178.7733 -57.2991 57.3375 175.9431 -4.6072 1.1519 -179.3985 -175.3493 3.8939 -0.6292 178.614 62.393 -177.5883 -57.5437 -61.3072 58.7114 178.7561 -178.044 -58.0253 62.0193 -0.9408 179.2071 179.6088 -0.2433 -56.3686 63.5956 -176.3037 123.088 -116.9478 3.1529 -0.0949 179.8863 -179.3303 0.6509 -179.569 0.1917 0.2832 -179.9561 0.2353 -179.5615 178.2021 -1.5947 -179.917 0.3233 0.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.9323141887 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 -0.0407054859 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.126071 0.000000 6.067453 2.174117 0.000000 5.185539 2.170796 2.168871 0.000000 7.133886 5.400282 6.196670 6.977313 0.000000 8.124164 4.180858 4.563841 6.014263 3.034638 0.000000 5.949320 2.894399 2.938367 4.197221 3.320357 2.291199 0.000000 10.028709 5.544488 5.486863 7.284698 5.055750 2.222941 4.089692 0.000000 6.771969 3.441795 4.002545 5.136690 2.379691 1.408541 1.271712 3.575675 0.000000 6.718366 4.062729 5.127210 5.778529 1.423052 2.478003 2.491910 4.670082 1.514120 0.000000 7.091567 6.257232 7.238178 7.697017 1.440369 4.442168 4.481468 6.461326 3.671911 2.397238 0.000000 4.554862 2.960583 3.018666 3.675920 3.697584 3.611595 1.397022 5.485407 2.346156 2.940430 4.506834 0.000000 8.089220 6.743593 8.066682 8.355190 2.488293 5.073595 5.452230 6.978239 4.480253 3.024991 1.524815 5.570990 0.000000 4.020338 2.380417 2.380863 2.377654 4.963680 4.633444 2.430258 6.334954 3.456374 4.010558 5.651700 1.408752 6.567134 0.000000 4.021823 4.282996 4.316901 4.790803 3.456345 4.331570 2.439959 6.300118 3.038733 3.194564 3.958752 1.401754 5.231905 2.414392 0.000000 2.724454 3.470900 3.430190 2.710553 5.795656 5.938006 3.706750 7.700795 4.677407 4.980903 6.217760 2.435950 7.153343 1.393022 2.789233 0.000000 9.246399 5.315515 5.912934 7.278131 3.136515 1.394032 3.611929 2.259572 2.511667 2.932833 4.428889 4.843728 4.772733 5.913768 5.384271 7.178158 0.000000 9.483664 7.508687 8.786761 9.319767 3.025748 5.119295 6.093328 6.666852 4.941952 3.688608 2.553074 6.511916 1.528837 7.597113 6.299379 8.353002 4.411808 0.000000 8.741244 4.425424 4.306317 6.093201 4.353685 1.381673 2.812599 1.306981 2.488254 3.799039 5.781387 4.205459 6.452422 5.037513 5.091291 6.399249 2.223754 6.426915 0.000000 5.222859 1.359763 1.357002 1.353174 5.761908 4.693952 2.855958 6.049390 3.817662 4.590772 6.605727 2.518829 7.337407 1.504002 3.795327 2.503671 5.986618 8.217072 4.819311 0.000000 2.731294 4.976964 4.973213 4.969484 4.569449 5.702799 3.710356 7.668167 4.376049 4.351612 4.731658 2.430197 5.953441 2.789966 1.389307 2.421558 6.746134 7.193963 6.437844 4.293950 0.000000 1.762518 4.635414 4.602265 4.099258 5.617988 6.370778 4.187127 8.269103 5.032051 5.108157 5.810381 2.792345 6.870018 2.399831 2.398083 1.388907 7.521127 8.161953 6.983147 3.776870 1.390316 0.000000 10.308704 6.008197 6.346804 7.933289 4.444351 2.194690 4.453022 1.389166 3.569796 4.250792 5.747117 5.798532 6.068896 6.787950 6.445023 8.117095 1.360875 5.539474 2.152347 6.664888 7.829283 8.557724 0.000000 5.803623 3.748870 4.956693 5.229293 2.082905 3.368838 2.637274 5.579287 2.133296 1.093520 2.540931 2.550889 3.180649 3.423963 2.710943 4.194637 3.992711 4.209808 4.581922 4.173928 3.639261 4.271390 5.282104 0.000000 7.548979 4.217411 5.585863 6.146982 2.092130 2.658696 3.236150 4.641800 2.142891 1.096209 2.848545 3.817953 2.910782 4.703599 4.232841 5.713448 2.750618 3.326634 3.966944 5.025098 5.334883 5.971205 4.042646 1.770350 0.000000 7.560777 7.177786 7.961676 8.550840 2.012445 4.981044 5.117976 6.845846 4.348329 3.281400 1.092861 5.160089 2.164284 6.390901 4.424798 6.909454 4.863939 2.803946 6.253435 7.426227 5.143053 6.357275 6.091721 3.522214 3.786519 0.000000 6.099120 5.988039 6.961879 7.185786 2.074875 4.898234 4.404603 7.039875 3.859415 2.628548 1.098422 4.091580 2.168842 5.105627 3.375164 5.465906 5.149135 3.500064 6.196861 6.200827 3.899891 4.935026 6.485696 2.305296 3.245840 1.775986 0.000000 7.846834 6.058093 7.595261 7.705377 2.801898 4.951624 5.221025 6.903387 4.283985 2.786483 2.158806 5.311736 1.095726 6.136182 5.183991 6.735753 4.762376 2.167631 6.316333 6.770585 5.885769 6.613719 6.068871 2.773541 2.437802 3.067833 2.485859 0.000000 8.220119 7.545612 8.893093 9.017923 3.389760 6.131984 6.330543 8.060435 5.452322 3.981482 2.119301 6.273498 1.096322 7.207728 5.767346 7.621744 5.857786 2.165651 7.511543 8.078926 6.280059 7.191968 7.147617 3.940112 3.935972 2.469376 2.438755 1.751897 0.000000 4.877591 4.998164 5.043543 5.760679 2.788356 4.065594 2.664582 6.017079 2.917904 2.960712 3.318559 2.146390 4.736547 3.394424 1.083071 3.872236 4.942368 5.683070 4.921612 4.662062 2.146398 3.382141 6.020258 2.759467 4.055308 3.592523 2.913085 4.898965 5.286613 0.000000 2.859637 3.718743 3.652378 2.348252 6.794923 6.774260 4.580034 8.436378 5.567506 5.888109 7.193233 3.416659 8.035084 2.152729 3.870404 1.081191 8.031161 9.252928 7.143596 2.708043 3.399544 2.148480 8.920976 5.074888 6.523490 7.926142 6.418928 7.530684 8.477421 4.953415 0.000000 9.289193 5.743618 6.585930 7.734752 2.624926 2.170136 4.072625 3.316251 2.833490 2.669085 3.714043 5.120554 3.857208 6.242391 5.470326 7.409701 1.075430 3.356161 3.250675 6.467147 6.770400 7.623639 2.227722 3.745105 2.333133 4.139631 4.559826 3.929223 4.931917 4.943641 8.295293 0.000000 9.589577 6.980756 8.195627 8.904388 2.762475 4.257403 5.539497 5.651267 4.311109 3.263741 2.846047 6.167942 2.180334 7.270998 6.148072 8.178416 3.408963 1.093332 5.507689 7.747003 7.198844 8.134467 4.484869 4.010608 2.775282 3.198919 3.847283 2.532546 3.082525 5.547947 9.075141 2.337594 0.000000 10.222695 8.081068 9.526849 9.935628 4.040385 5.922271 6.957843 7.366111 5.791551 4.507100 3.499222 7.369138 2.175663 8.361947 7.221266 9.097982 5.132553 1.093817 7.203454 8.897417 8.064358 8.952738 6.179786 4.950404 3.955797 3.794184 4.326618 2.510493 2.503615 6.676803 9.940918 4.070169 1.765835 0.000000 9.887420 8.306651 9.409741 10.061242 3.349054 5.586860 6.591904 7.020650 5.471559 4.327024 2.803889 7.007383 2.176793 8.191232 6.637477 8.916429 4.825487 1.095099 6.846389 8.912144 7.513586 8.602343 5.867064 4.887606 4.157029 2.610791 3.805333 3.082022 2.529703 5.881013 9.870131 3.792171 1.766063 1.769817 0.000000 8.300723 4.029022 3.461434 5.421879 4.925546 2.151734 2.603148 2.135290 2.786680 4.260112 6.331103 3.895467 7.119797 4.535822 4.908724 5.884968 3.250516 7.265778 1.077441 4.197204 6.172773 6.572023 3.206035 4.850593 4.567643 6.828102 6.587750 6.931989 8.144313 4.911542 6.555510 4.230714 6.406212 8.067860 7.701428 0.000000 2.875246 6.032796 6.025829 6.022985 4.863612 6.405202 4.584460 8.381613 5.114718 4.927140 4.788209 3.409556 6.060448 3.872744 2.148060 3.402383 7.336815 7.328986 7.203008 5.376713 1.082796 2.153523 8.451486 4.250614 5.930141 5.010792 3.903385 6.143668 6.233667 2.474530 4.293045 7.262657 7.462314 8.211434 7.523043 7.006774 0.000000 11.345691 7.002505 7.385519 8.964209 5.181840 3.250809 5.523655 2.160131 4.595157 5.119308 6.383151 6.857045 6.553950 7.857168 7.452802 9.182155 2.195220 5.790194 3.175465 7.713602 8.835306 9.601231 1.078976 6.178280 4.799046 6.645740 7.219468 6.611427 7.605988 6.966659 9.986447 2.741822 4.717867 6.322485 6.039211 4.192525 9.414278 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877919 0.1546532 0.1123282 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= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21351812485 -1580.21351812 1 1.574849117330e+03 -7.939386850325e+03 2.672434602614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 780000000 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= 4.57D-14 1.00D-09 XBig12= 3.15D+02 8.79D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.54D+01 1.02D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.53D-01 7.62D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.45D-03 4.94D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.81D-06 2.25D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.44D-08 1.08D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.21D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.10D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.238 46.016 295.769 7.048 -7.960 204.958 408.921 41.422 327.422 12.082 -11.640 238.521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76871.100S Fri Dec 24 06:47:40 2021 -2.99469944e-01 3.35907042e+00 7.98431845e-01 3.93237638e+02 4.60160977e+01 2.95769107e+02 7.04816652e+00 -7.95970638e+00 2.04958045e+02 -4.5131 -0.0012 -0.0011 0.0008 1.4697 8.2013 16.2473 23.1637 34.4345 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 15.1122 22.7856 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0.000001135 0.000003665 0.000000755 0.000003389 -0.000002284 0.000001357 0.000002736 -0.000005407 -0.000000287 0.000000554 -0.000000299 -0.000001443 -0.000001194 0.000003293 0.000008371 -0.000002769 0.000003602 -0.000011390 -0.000000639 0.000002243 0.000012497 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF21 #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 triflumizole_E CONF219 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 19 19 19 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.9323141887 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 -0.0407054859 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.126071 0.000000 6.067453 2.174117 0.000000 5.185539 2.170796 2.168871 0.000000 7.133886 5.400282 6.196670 6.977313 0.000000 8.124164 4.180858 4.563841 6.014263 3.034638 0.000000 5.949320 2.894399 2.938367 4.197221 3.320357 2.291199 0.000000 10.028709 5.544488 5.486863 7.284698 5.055750 2.222941 4.089692 0.000000 6.771969 3.441795 4.002545 5.136690 2.379691 1.408541 1.271712 3.575675 0.000000 6.718366 4.062729 5.127210 5.778529 1.423052 2.478003 2.491910 4.670082 1.514120 0.000000 7.091567 6.257232 7.238178 7.697017 1.440369 4.442168 4.481468 6.461326 3.671911 2.397238 0.000000 4.554862 2.960583 3.018666 3.675920 3.697584 3.611595 1.397022 5.485407 2.346156 2.940430 4.506834 0.000000 8.089220 6.743593 8.066682 8.355190 2.488293 5.073595 5.452230 6.978239 4.480253 3.024991 1.524815 5.570990 0.000000 4.020338 2.380417 2.380863 2.377654 4.963680 4.633444 2.430258 6.334954 3.456374 4.010558 5.651700 1.408752 6.567134 0.000000 4.021823 4.282996 4.316901 4.790803 3.456345 4.331570 2.439959 6.300118 3.038733 3.194564 3.958752 1.401754 5.231905 2.414392 0.000000 2.724454 3.470900 3.430190 2.710553 5.795656 5.938006 3.706750 7.700795 4.677407 4.980903 6.217760 2.435950 7.153343 1.393022 2.789233 0.000000 9.246399 5.315515 5.912934 7.278131 3.136515 1.394032 3.611929 2.259572 2.511667 2.932833 4.428889 4.843728 4.772733 5.913768 5.384271 7.178158 0.000000 9.483664 7.508687 8.786761 9.319767 3.025748 5.119295 6.093328 6.666852 4.941952 3.688608 2.553074 6.511916 1.528837 7.597113 6.299379 8.353002 4.411808 0.000000 8.741244 4.425424 4.306317 6.093201 4.353685 1.381673 2.812599 1.306981 2.488254 3.799039 5.781387 4.205459 6.452422 5.037513 5.091291 6.399249 2.223754 6.426915 0.000000 5.222859 1.359763 1.357002 1.353174 5.761908 4.693952 2.855958 6.049390 3.817662 4.590772 6.605727 2.518829 7.337407 1.504002 3.795327 2.503671 5.986618 8.217072 4.819311 0.000000 2.731294 4.976964 4.973213 4.969484 4.569449 5.702799 3.710356 7.668167 4.376049 4.351612 4.731658 2.430197 5.953441 2.789966 1.389307 2.421558 6.746134 7.193963 6.437844 4.293950 0.000000 1.762518 4.635414 4.602265 4.099258 5.617988 6.370778 4.187127 8.269103 5.032051 5.108157 5.810381 2.792345 6.870018 2.399831 2.398083 1.388907 7.521127 8.161953 6.983147 3.776870 1.390316 0.000000 10.308704 6.008197 6.346804 7.933289 4.444351 2.194690 4.453022 1.389166 3.569796 4.250792 5.747117 5.798532 6.068896 6.787950 6.445023 8.117095 1.360875 5.539474 2.152347 6.664888 7.829283 8.557724 0.000000 5.803623 3.748870 4.956693 5.229293 2.082905 3.368838 2.637274 5.579287 2.133296 1.093520 2.540931 2.550889 3.180649 3.423963 2.710943 4.194637 3.992711 4.209808 4.581922 4.173928 3.639261 4.271390 5.282104 0.000000 7.548979 4.217411 5.585863 6.146982 2.092130 2.658696 3.236150 4.641800 2.142891 1.096209 2.848545 3.817953 2.910782 4.703599 4.232841 5.713448 2.750618 3.326634 3.966944 5.025098 5.334883 5.971205 4.042646 1.770350 0.000000 7.560777 7.177786 7.961676 8.550840 2.012445 4.981044 5.117976 6.845846 4.348329 3.281400 1.092861 5.160089 2.164284 6.390901 4.424798 6.909454 4.863939 2.803946 6.253435 7.426227 5.143053 6.357275 6.091721 3.522214 3.786519 0.000000 6.099120 5.988039 6.961879 7.185786 2.074875 4.898234 4.404603 7.039875 3.859415 2.628548 1.098422 4.091580 2.168842 5.105627 3.375164 5.465906 5.149135 3.500064 6.196861 6.200827 3.899891 4.935026 6.485696 2.305296 3.245840 1.775986 0.000000 7.846834 6.058093 7.595261 7.705377 2.801898 4.951624 5.221025 6.903387 4.283985 2.786483 2.158806 5.311736 1.095726 6.136182 5.183991 6.735753 4.762376 2.167631 6.316333 6.770585 5.885769 6.613719 6.068871 2.773541 2.437802 3.067833 2.485859 0.000000 8.220119 7.545612 8.893093 9.017923 3.389760 6.131984 6.330543 8.060435 5.452322 3.981482 2.119301 6.273498 1.096322 7.207728 5.767346 7.621744 5.857786 2.165651 7.511543 8.078926 6.280059 7.191968 7.147617 3.940112 3.935972 2.469376 2.438755 1.751897 0.000000 4.877591 4.998164 5.043543 5.760679 2.788356 4.065594 2.664582 6.017079 2.917904 2.960712 3.318559 2.146390 4.736547 3.394424 1.083071 3.872236 4.942368 5.683070 4.921612 4.662062 2.146398 3.382141 6.020258 2.759467 4.055308 3.592523 2.913085 4.898965 5.286613 0.000000 2.859637 3.718743 3.652378 2.348252 6.794923 6.774260 4.580034 8.436378 5.567506 5.888109 7.193233 3.416659 8.035084 2.152729 3.870404 1.081191 8.031161 9.252928 7.143596 2.708043 3.399544 2.148480 8.920976 5.074888 6.523490 7.926142 6.418928 7.530684 8.477421 4.953415 0.000000 9.289193 5.743618 6.585930 7.734752 2.624926 2.170136 4.072625 3.316251 2.833490 2.669085 3.714043 5.120554 3.857208 6.242391 5.470326 7.409701 1.075430 3.356161 3.250675 6.467147 6.770400 7.623639 2.227722 3.745105 2.333133 4.139631 4.559826 3.929223 4.931917 4.943641 8.295293 0.000000 9.589577 6.980756 8.195627 8.904388 2.762475 4.257403 5.539497 5.651267 4.311109 3.263741 2.846047 6.167942 2.180334 7.270998 6.148072 8.178416 3.408963 1.093332 5.507689 7.747003 7.198844 8.134467 4.484869 4.010608 2.775282 3.198919 3.847283 2.532546 3.082525 5.547947 9.075141 2.337594 0.000000 10.222695 8.081068 9.526849 9.935628 4.040385 5.922271 6.957843 7.366111 5.791551 4.507100 3.499222 7.369138 2.175663 8.361947 7.221266 9.097982 5.132553 1.093817 7.203454 8.897417 8.064358 8.952738 6.179786 4.950404 3.955797 3.794184 4.326618 2.510493 2.503615 6.676803 9.940918 4.070169 1.765835 0.000000 9.887420 8.306651 9.409741 10.061242 3.349054 5.586860 6.591904 7.020650 5.471559 4.327024 2.803889 7.007383 2.176793 8.191232 6.637477 8.916429 4.825487 1.095099 6.846389 8.912144 7.513586 8.602343 5.867064 4.887606 4.157029 2.610791 3.805333 3.082022 2.529703 5.881013 9.870131 3.792171 1.766063 1.769817 0.000000 8.300723 4.029022 3.461434 5.421879 4.925546 2.151734 2.603148 2.135290 2.786680 4.260112 6.331103 3.895467 7.119797 4.535822 4.908724 5.884968 3.250516 7.265778 1.077441 4.197204 6.172773 6.572023 3.206035 4.850593 4.567643 6.828102 6.587750 6.931989 8.144313 4.911542 6.555510 4.230714 6.406212 8.067860 7.701428 0.000000 2.875246 6.032796 6.025829 6.022985 4.863612 6.405202 4.584460 8.381613 5.114718 4.927140 4.788209 3.409556 6.060448 3.872744 2.148060 3.402383 7.336815 7.328986 7.203008 5.376713 1.082796 2.153523 8.451486 4.250614 5.930141 5.010792 3.903385 6.143668 6.233667 2.474530 4.293045 7.262657 7.462314 8.211434 7.523043 7.006774 0.000000 11.345691 7.002505 7.385519 8.964209 5.181840 3.250809 5.523655 2.160131 4.595157 5.119308 6.383151 6.857045 6.553950 7.857168 7.452802 9.182155 2.195220 5.790194 3.175465 7.713602 8.835306 9.601231 1.078976 6.178280 4.799046 6.645740 7.219468 6.611427 7.605988 6.966659 9.986447 2.741822 4.717867 6.322485 6.039211 4.192525 9.414278 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877919 0.1546532 0.1123282 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= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21351812487 -1580.21351812487 -0.000000000001 -1580.21351812 2 1.574849117434e+03 -7.939386850310e+03 2.672434602494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT1123.100S Fri Dec 24 06:48:55 2021 GINC-BELVIS20 PAULAPLA 24-Dec-2021 0 Wavefunction triflumizole_E CONF219 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2135181 RMSD=7.031e-10 Dipole=0.0407409,3.3307552,-0.9565254 Quadrupole=-3.7765299,0.0051531,3.7713768,12.941969,-8.1579354,1.3554663 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0233447106 1.6720923657 0.4898961576 0 -0.7897814223 -2.1910760114 -1.6738098894 0 -1.4045459403 -3.1867625395 0.1585270592 0 -2.8800100936 -2.6776522969 -1.3473993156 0 2.1037350492 1.9191788507 0.3001225982 0 2.6254294422 -1.0660383675 0.4593102301 0 0.3491258247 -0.8790057279 0.6411213249 0 3.9779143467 -2.7061270703 1.1092012612 0 1.4302086318 -0.3616519625 0.2158478582 0 1.5691679687 0.9263296265 -0.5679591402 0 1.8574303193 3.2677293739 -0.1419273494 0 -0.8888673855 -0.2382347538 0.5491715591 0 2.5838364595 3.6428629993 -1.4290441932 0 -1.9738402182 -0.8865841133 -0.072969744 0 -1.1151872921 1.0018358105 1.1622933876 0 -3.2361291104 -0.2979943796 -0.0993985462 0 3.9273573937 -0.6313128023 0.2157504822 0 4.1026443926 3.4949048648 -1.3359094657 0 2.7302373522 -2.3311971455 1.0046613695 0 -1.7657314898 -2.2245684301 -0.7275780053 0 -2.3740521351 1.5894205235 1.1489722036 0 -3.4230383592 0.9339202052 0.5142083435 0 4.7352581133 -1.647730312 0.6233946672 0 0.5832440002 1.2191358466 -0.9394499818 0 2.2184127677 0.7551146512 -1.4344703145 0 2.2016008623 3.8917322148 0.6866323769 0 0.7745125898 3.4123285195 -0.2555546795 0 2.1948921011 3.0477485251 -2.2628163154 0 2.3199125737 4.6839119127 -1.6492336924 0 -0.2920951307 1.4969536781 1.6627135724 0 -4.0616353787 -0.7951251256 -0.5896774063 0 4.1453463101 0.3423807897 -0.1854363258 0 4.3921856439 2.4569960177 -1.1507449845 0 4.5855982963 3.8139729377 -2.2640185173 0 4.5074236048 4.1024051337 -0.5196139213 0 1.8583634955 -2.9020227726 1.2782912405 0 -2.5325215648 2.5470216856 1.628904095 0 5.8133324222 -1.68626805 0.6019602835 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF21 #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 triflumizole_E CONF219 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 19 19 19 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.9323141887 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 -0.0407054859 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.126071 0.000000 6.067453 2.174117 0.000000 5.185539 2.170796 2.168871 0.000000 7.133886 5.400282 6.196670 6.977313 0.000000 8.124164 4.180858 4.563841 6.014263 3.034638 0.000000 5.949320 2.894399 2.938367 4.197221 3.320357 2.291199 0.000000 10.028709 5.544488 5.486863 7.284698 5.055750 2.222941 4.089692 0.000000 6.771969 3.441795 4.002545 5.136690 2.379691 1.408541 1.271712 3.575675 0.000000 6.718366 4.062729 5.127210 5.778529 1.423052 2.478003 2.491910 4.670082 1.514120 0.000000 7.091567 6.257232 7.238178 7.697017 1.440369 4.442168 4.481468 6.461326 3.671911 2.397238 0.000000 4.554862 2.960583 3.018666 3.675920 3.697584 3.611595 1.397022 5.485407 2.346156 2.940430 4.506834 0.000000 8.089220 6.743593 8.066682 8.355190 2.488293 5.073595 5.452230 6.978239 4.480253 3.024991 1.524815 5.570990 0.000000 4.020338 2.380417 2.380863 2.377654 4.963680 4.633444 2.430258 6.334954 3.456374 4.010558 5.651700 1.408752 6.567134 0.000000 4.021823 4.282996 4.316901 4.790803 3.456345 4.331570 2.439959 6.300118 3.038733 3.194564 3.958752 1.401754 5.231905 2.414392 0.000000 2.724454 3.470900 3.430190 2.710553 5.795656 5.938006 3.706750 7.700795 4.677407 4.980903 6.217760 2.435950 7.153343 1.393022 2.789233 0.000000 9.246399 5.315515 5.912934 7.278131 3.136515 1.394032 3.611929 2.259572 2.511667 2.932833 4.428889 4.843728 4.772733 5.913768 5.384271 7.178158 0.000000 9.483664 7.508687 8.786761 9.319767 3.025748 5.119295 6.093328 6.666852 4.941952 3.688608 2.553074 6.511916 1.528837 7.597113 6.299379 8.353002 4.411808 0.000000 8.741244 4.425424 4.306317 6.093201 4.353685 1.381673 2.812599 1.306981 2.488254 3.799039 5.781387 4.205459 6.452422 5.037513 5.091291 6.399249 2.223754 6.426915 0.000000 5.222859 1.359763 1.357002 1.353174 5.761908 4.693952 2.855958 6.049390 3.817662 4.590772 6.605727 2.518829 7.337407 1.504002 3.795327 2.503671 5.986618 8.217072 4.819311 0.000000 2.731294 4.976964 4.973213 4.969484 4.569449 5.702799 3.710356 7.668167 4.376049 4.351612 4.731658 2.430197 5.953441 2.789966 1.389307 2.421558 6.746134 7.193963 6.437844 4.293950 0.000000 1.762518 4.635414 4.602265 4.099258 5.617988 6.370778 4.187127 8.269103 5.032051 5.108157 5.810381 2.792345 6.870018 2.399831 2.398083 1.388907 7.521127 8.161953 6.983147 3.776870 1.390316 0.000000 10.308704 6.008197 6.346804 7.933289 4.444351 2.194690 4.453022 1.389166 3.569796 4.250792 5.747117 5.798532 6.068896 6.787950 6.445023 8.117095 1.360875 5.539474 2.152347 6.664888 7.829283 8.557724 0.000000 5.803623 3.748870 4.956693 5.229293 2.082905 3.368838 2.637274 5.579287 2.133296 1.093520 2.540931 2.550889 3.180649 3.423963 2.710943 4.194637 3.992711 4.209808 4.581922 4.173928 3.639261 4.271390 5.282104 0.000000 7.548979 4.217411 5.585863 6.146982 2.092130 2.658696 3.236150 4.641800 2.142891 1.096209 2.848545 3.817953 2.910782 4.703599 4.232841 5.713448 2.750618 3.326634 3.966944 5.025098 5.334883 5.971205 4.042646 1.770350 0.000000 7.560777 7.177786 7.961676 8.550840 2.012445 4.981044 5.117976 6.845846 4.348329 3.281400 1.092861 5.160089 2.164284 6.390901 4.424798 6.909454 4.863939 2.803946 6.253435 7.426227 5.143053 6.357275 6.091721 3.522214 3.786519 0.000000 6.099120 5.988039 6.961879 7.185786 2.074875 4.898234 4.404603 7.039875 3.859415 2.628548 1.098422 4.091580 2.168842 5.105627 3.375164 5.465906 5.149135 3.500064 6.196861 6.200827 3.899891 4.935026 6.485696 2.305296 3.245840 1.775986 0.000000 7.846834 6.058093 7.595261 7.705377 2.801898 4.951624 5.221025 6.903387 4.283985 2.786483 2.158806 5.311736 1.095726 6.136182 5.183991 6.735753 4.762376 2.167631 6.316333 6.770585 5.885769 6.613719 6.068871 2.773541 2.437802 3.067833 2.485859 0.000000 8.220119 7.545612 8.893093 9.017923 3.389760 6.131984 6.330543 8.060435 5.452322 3.981482 2.119301 6.273498 1.096322 7.207728 5.767346 7.621744 5.857786 2.165651 7.511543 8.078926 6.280059 7.191968 7.147617 3.940112 3.935972 2.469376 2.438755 1.751897 0.000000 4.877591 4.998164 5.043543 5.760679 2.788356 4.065594 2.664582 6.017079 2.917904 2.960712 3.318559 2.146390 4.736547 3.394424 1.083071 3.872236 4.942368 5.683070 4.921612 4.662062 2.146398 3.382141 6.020258 2.759467 4.055308 3.592523 2.913085 4.898965 5.286613 0.000000 2.859637 3.718743 3.652378 2.348252 6.794923 6.774260 4.580034 8.436378 5.567506 5.888109 7.193233 3.416659 8.035084 2.152729 3.870404 1.081191 8.031161 9.252928 7.143596 2.708043 3.399544 2.148480 8.920976 5.074888 6.523490 7.926142 6.418928 7.530684 8.477421 4.953415 0.000000 9.289193 5.743618 6.585930 7.734752 2.624926 2.170136 4.072625 3.316251 2.833490 2.669085 3.714043 5.120554 3.857208 6.242391 5.470326 7.409701 1.075430 3.356161 3.250675 6.467147 6.770400 7.623639 2.227722 3.745105 2.333133 4.139631 4.559826 3.929223 4.931917 4.943641 8.295293 0.000000 9.589577 6.980756 8.195627 8.904388 2.762475 4.257403 5.539497 5.651267 4.311109 3.263741 2.846047 6.167942 2.180334 7.270998 6.148072 8.178416 3.408963 1.093332 5.507689 7.747003 7.198844 8.134467 4.484869 4.010608 2.775282 3.198919 3.847283 2.532546 3.082525 5.547947 9.075141 2.337594 0.000000 10.222695 8.081068 9.526849 9.935628 4.040385 5.922271 6.957843 7.366111 5.791551 4.507100 3.499222 7.369138 2.175663 8.361947 7.221266 9.097982 5.132553 1.093817 7.203454 8.897417 8.064358 8.952738 6.179786 4.950404 3.955797 3.794184 4.326618 2.510493 2.503615 6.676803 9.940918 4.070169 1.765835 0.000000 9.887420 8.306651 9.409741 10.061242 3.349054 5.586860 6.591904 7.020650 5.471559 4.327024 2.803889 7.007383 2.176793 8.191232 6.637477 8.916429 4.825487 1.095099 6.846389 8.912144 7.513586 8.602343 5.867064 4.887606 4.157029 2.610791 3.805333 3.082022 2.529703 5.881013 9.870131 3.792171 1.766063 1.769817 0.000000 8.300723 4.029022 3.461434 5.421879 4.925546 2.151734 2.603148 2.135290 2.786680 4.260112 6.331103 3.895467 7.119797 4.535822 4.908724 5.884968 3.250516 7.265778 1.077441 4.197204 6.172773 6.572023 3.206035 4.850593 4.567643 6.828102 6.587750 6.931989 8.144313 4.911542 6.555510 4.230714 6.406212 8.067860 7.701428 0.000000 2.875246 6.032796 6.025829 6.022985 4.863612 6.405202 4.584460 8.381613 5.114718 4.927140 4.788209 3.409556 6.060448 3.872744 2.148060 3.402383 7.336815 7.328986 7.203008 5.376713 1.082796 2.153523 8.451486 4.250614 5.930141 5.010792 3.903385 6.143668 6.233667 2.474530 4.293045 7.262657 7.462314 8.211434 7.523043 7.006774 0.000000 11.345691 7.002505 7.385519 8.964209 5.181840 3.250809 5.523655 2.160131 4.595157 5.119308 6.383151 6.857045 6.553950 7.857168 7.452802 9.182155 2.195220 5.790194 3.175465 7.713602 8.835306 9.601231 1.078976 6.178280 4.799046 6.645740 7.219468 6.611427 7.605988 6.966659 9.986447 2.741822 4.717867 6.322485 6.039211 4.192525 9.414278 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877919 0.1546532 0.1123282 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= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.63D-07 NBFU= 602 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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21351812487 -1580.21351812490 -0.000000000025 -1580.21351812 2 1.574849117434e+03 -7.939386850310e+03 2.672434602494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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 3.8934 318.45 0.2601 0.000 88 90 0.16519 89 90 0.66684 -1580.07043827 2 Singlet-A 4.2054 294.82 0.0182 0.000 88 90 0.66886 89 90 -0.18696 3 Singlet-A 4.6010 269.47 0.0282 0.000 86 90 -0.21578 86 92 0.13387 87 90 -0.16563 88 91 0.19976 89 91 0.59689 4 Singlet-A 4.7519 260.92 0.0052 0.000 87 90 0.67168 89 91 0.15821 5 Singlet-A 5.0544 245.30 0.0079 0.000 88 91 0.64095 89 91 -0.25727 6 Singlet-A 5.0986 243.17 0.3654 0.000 84 90 -0.20405 85 90 0.58520 89 92 0.27356 7 Singlet-A 5.2370 236.75 0.1373 0.000 84 90 0.51667 86 90 0.11855 89 92 0.42736 8 Singlet-A 5.3391 232.22 0.1541 0.000 84 90 -0.23993 85 90 -0.15539 86 90 0.57948 88 91 0.12300 89 91 0.14048 89 92 0.10583 9 Singlet-A 5.4165 228.90 0.0183 0.000 83 90 0.10129 84 90 -0.25823 85 90 -0.23493 86 90 -0.22375 86 91 -0.11545 88 92 -0.29216 89 92 0.43131 10 Singlet-A 5.5278 224.29 0.0378 0.000 84 90 -0.12600 85 90 -0.18479 86 90 -0.10555 86 91 -0.14228 88 92 0.60671 PT30636.100S Fri Dec 24 07:20:56 2021 GINC-BELVIS20 PAULAPLA 24-Dec-2021 0 Electronic spectrum triflumizole_E CONF219 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2135181 RMSD=6.964e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0233447106 1.6720923657 0.4898961576 0 -0.7897814223 -2.1910760114 -1.6738098894 0 -1.4045459403 -3.1867625395 0.1585270592 0 -2.8800100936 -2.6776522969 -1.3473993156 0 2.1037350492 1.9191788507 0.3001225982 0 2.6254294422 -1.0660383675 0.4593102301 0 0.3491258247 -0.8790057279 0.6411213249 0 3.9779143467 -2.7061270703 1.1092012612 0 1.4302086318 -0.3616519625 0.2158478582 0 1.5691679687 0.9263296265 -0.5679591402 0 1.8574303193 3.2677293739 -0.1419273494 0 -0.8888673855 -0.2382347538 0.5491715591 0 2.5838364595 3.6428629993 -1.4290441932 0 -1.9738402182 -0.8865841133 -0.072969744 0 -1.1151872921 1.0018358105 1.1622933876 0 -3.2361291104 -0.2979943796 -0.0993985462 0 3.9273573937 -0.6313128023 0.2157504822 0 4.1026443926 3.4949048648 -1.3359094657 0 2.7302373522 -2.3311971455 1.0046613695 0 -1.7657314898 -2.2245684301 -0.7275780053 0 -2.3740521351 1.5894205235 1.1489722036 0 -3.4230383592 0.9339202052 0.5142083435 0 4.7352581133 -1.647730312 0.6233946672 0 0.5832440002 1.2191358466 -0.9394499818 0 2.2184127677 0.7551146512 -1.4344703145 0 2.2016008623 3.8917322148 0.6866323769 0 0.7745125898 3.4123285195 -0.2555546795 0 2.1948921011 3.0477485251 -2.2628163154 0 2.3199125737 4.6839119127 -1.6492336924 0 -0.2920951307 1.4969536781 1.6627135724 0 -4.0616353787 -0.7951251256 -0.5896774063 0 4.1453463101 0.3423807897 -0.1854363258 0 4.3921856439 2.4569960177 -1.1507449845 0 4.5855982963 3.8139729377 -2.2640185173 0 4.5074236048 4.1024051337 -0.5196139213 0 1.8583634955 -2.9020227726 1.2782912405 0 -2.5325215648 2.5470216856 1.628904095 0 5.8133324222 -1.68626805 0.6019602835 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF21 #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 triflumizole_E CONF219 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 19 19 19 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2111.9323141887 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 -0.0407054859 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.126071 0.000000 6.067453 2.174117 0.000000 5.185539 2.170796 2.168871 0.000000 7.133886 5.400282 6.196670 6.977313 0.000000 8.124164 4.180858 4.563841 6.014263 3.034638 0.000000 5.949320 2.894399 2.938367 4.197221 3.320357 2.291199 0.000000 10.028709 5.544488 5.486863 7.284698 5.055750 2.222941 4.089692 0.000000 6.771969 3.441795 4.002545 5.136690 2.379691 1.408541 1.271712 3.575675 0.000000 6.718366 4.062729 5.127210 5.778529 1.423052 2.478003 2.491910 4.670082 1.514120 0.000000 7.091567 6.257232 7.238178 7.697017 1.440369 4.442168 4.481468 6.461326 3.671911 2.397238 0.000000 4.554862 2.960583 3.018666 3.675920 3.697584 3.611595 1.397022 5.485407 2.346156 2.940430 4.506834 0.000000 8.089220 6.743593 8.066682 8.355190 2.488293 5.073595 5.452230 6.978239 4.480253 3.024991 1.524815 5.570990 0.000000 4.020338 2.380417 2.380863 2.377654 4.963680 4.633444 2.430258 6.334954 3.456374 4.010558 5.651700 1.408752 6.567134 0.000000 4.021823 4.282996 4.316901 4.790803 3.456345 4.331570 2.439959 6.300118 3.038733 3.194564 3.958752 1.401754 5.231905 2.414392 0.000000 2.724454 3.470900 3.430190 2.710553 5.795656 5.938006 3.706750 7.700795 4.677407 4.980903 6.217760 2.435950 7.153343 1.393022 2.789233 0.000000 9.246399 5.315515 5.912934 7.278131 3.136515 1.394032 3.611929 2.259572 2.511667 2.932833 4.428889 4.843728 4.772733 5.913768 5.384271 7.178158 0.000000 9.483664 7.508687 8.786761 9.319767 3.025748 5.119295 6.093328 6.666852 4.941952 3.688608 2.553074 6.511916 1.528837 7.597113 6.299379 8.353002 4.411808 0.000000 8.741244 4.425424 4.306317 6.093201 4.353685 1.381673 2.812599 1.306981 2.488254 3.799039 5.781387 4.205459 6.452422 5.037513 5.091291 6.399249 2.223754 6.426915 0.000000 5.222859 1.359763 1.357002 1.353174 5.761908 4.693952 2.855958 6.049390 3.817662 4.590772 6.605727 2.518829 7.337407 1.504002 3.795327 2.503671 5.986618 8.217072 4.819311 0.000000 2.731294 4.976964 4.973213 4.969484 4.569449 5.702799 3.710356 7.668167 4.376049 4.351612 4.731658 2.430197 5.953441 2.789966 1.389307 2.421558 6.746134 7.193963 6.437844 4.293950 0.000000 1.762518 4.635414 4.602265 4.099258 5.617988 6.370778 4.187127 8.269103 5.032051 5.108157 5.810381 2.792345 6.870018 2.399831 2.398083 1.388907 7.521127 8.161953 6.983147 3.776870 1.390316 0.000000 10.308704 6.008197 6.346804 7.933289 4.444351 2.194690 4.453022 1.389166 3.569796 4.250792 5.747117 5.798532 6.068896 6.787950 6.445023 8.117095 1.360875 5.539474 2.152347 6.664888 7.829283 8.557724 0.000000 5.803623 3.748870 4.956693 5.229293 2.082905 3.368838 2.637274 5.579287 2.133296 1.093520 2.540931 2.550889 3.180649 3.423963 2.710943 4.194637 3.992711 4.209808 4.581922 4.173928 3.639261 4.271390 5.282104 0.000000 7.548979 4.217411 5.585863 6.146982 2.092130 2.658696 3.236150 4.641800 2.142891 1.096209 2.848545 3.817953 2.910782 4.703599 4.232841 5.713448 2.750618 3.326634 3.966944 5.025098 5.334883 5.971205 4.042646 1.770350 0.000000 7.560777 7.177786 7.961676 8.550840 2.012445 4.981044 5.117976 6.845846 4.348329 3.281400 1.092861 5.160089 2.164284 6.390901 4.424798 6.909454 4.863939 2.803946 6.253435 7.426227 5.143053 6.357275 6.091721 3.522214 3.786519 0.000000 6.099120 5.988039 6.961879 7.185786 2.074875 4.898234 4.404603 7.039875 3.859415 2.628548 1.098422 4.091580 2.168842 5.105627 3.375164 5.465906 5.149135 3.500064 6.196861 6.200827 3.899891 4.935026 6.485696 2.305296 3.245840 1.775986 0.000000 7.846834 6.058093 7.595261 7.705377 2.801898 4.951624 5.221025 6.903387 4.283985 2.786483 2.158806 5.311736 1.095726 6.136182 5.183991 6.735753 4.762376 2.167631 6.316333 6.770585 5.885769 6.613719 6.068871 2.773541 2.437802 3.067833 2.485859 0.000000 8.220119 7.545612 8.893093 9.017923 3.389760 6.131984 6.330543 8.060435 5.452322 3.981482 2.119301 6.273498 1.096322 7.207728 5.767346 7.621744 5.857786 2.165651 7.511543 8.078926 6.280059 7.191968 7.147617 3.940112 3.935972 2.469376 2.438755 1.751897 0.000000 4.877591 4.998164 5.043543 5.760679 2.788356 4.065594 2.664582 6.017079 2.917904 2.960712 3.318559 2.146390 4.736547 3.394424 1.083071 3.872236 4.942368 5.683070 4.921612 4.662062 2.146398 3.382141 6.020258 2.759467 4.055308 3.592523 2.913085 4.898965 5.286613 0.000000 2.859637 3.718743 3.652378 2.348252 6.794923 6.774260 4.580034 8.436378 5.567506 5.888109 7.193233 3.416659 8.035084 2.152729 3.870404 1.081191 8.031161 9.252928 7.143596 2.708043 3.399544 2.148480 8.920976 5.074888 6.523490 7.926142 6.418928 7.530684 8.477421 4.953415 0.000000 9.289193 5.743618 6.585930 7.734752 2.624926 2.170136 4.072625 3.316251 2.833490 2.669085 3.714043 5.120554 3.857208 6.242391 5.470326 7.409701 1.075430 3.356161 3.250675 6.467147 6.770400 7.623639 2.227722 3.745105 2.333133 4.139631 4.559826 3.929223 4.931917 4.943641 8.295293 0.000000 9.589577 6.980756 8.195627 8.904388 2.762475 4.257403 5.539497 5.651267 4.311109 3.263741 2.846047 6.167942 2.180334 7.270998 6.148072 8.178416 3.408963 1.093332 5.507689 7.747003 7.198844 8.134467 4.484869 4.010608 2.775282 3.198919 3.847283 2.532546 3.082525 5.547947 9.075141 2.337594 0.000000 10.222695 8.081068 9.526849 9.935628 4.040385 5.922271 6.957843 7.366111 5.791551 4.507100 3.499222 7.369138 2.175663 8.361947 7.221266 9.097982 5.132553 1.093817 7.203454 8.897417 8.064358 8.952738 6.179786 4.950404 3.955797 3.794184 4.326618 2.510493 2.503615 6.676803 9.940918 4.070169 1.765835 0.000000 9.887420 8.306651 9.409741 10.061242 3.349054 5.586860 6.591904 7.020650 5.471559 4.327024 2.803889 7.007383 2.176793 8.191232 6.637477 8.916429 4.825487 1.095099 6.846389 8.912144 7.513586 8.602343 5.867064 4.887606 4.157029 2.610791 3.805333 3.082022 2.529703 5.881013 9.870131 3.792171 1.766063 1.769817 0.000000 8.300723 4.029022 3.461434 5.421879 4.925546 2.151734 2.603148 2.135290 2.786680 4.260112 6.331103 3.895467 7.119797 4.535822 4.908724 5.884968 3.250516 7.265778 1.077441 4.197204 6.172773 6.572023 3.206035 4.850593 4.567643 6.828102 6.587750 6.931989 8.144313 4.911542 6.555510 4.230714 6.406212 8.067860 7.701428 0.000000 2.875246 6.032796 6.025829 6.022985 4.863612 6.405202 4.584460 8.381613 5.114718 4.927140 4.788209 3.409556 6.060448 3.872744 2.148060 3.402383 7.336815 7.328986 7.203008 5.376713 1.082796 2.153523 8.451486 4.250614 5.930141 5.010792 3.903385 6.143668 6.233667 2.474530 4.293045 7.262657 7.462314 8.211434 7.523043 7.006774 0.000000 11.345691 7.002505 7.385519 8.964209 5.181840 3.250809 5.523655 2.160131 4.595157 5.119308 6.383151 6.857045 6.553950 7.857168 7.452802 9.182155 2.195220 5.790194 3.175465 7.713602 8.835306 9.601231 1.078976 6.178280 4.799046 6.645740 7.219468 6.611427 7.605988 6.966659 9.986447 2.741822 4.717867 6.322485 6.039211 4.192525 9.414278 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877919 0.1546532 0.1123282 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= 1040 RedAO= T EigKep= 1.03D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.29D-07 NBFU= 1036 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= 1151 1151 1151 1151 1151 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21773898106 -1580.25560225269 -0.037863271639 -1580.29363985684 -0.038037604144 -1580.29418828289 -0.000548426050 -1580.29423008645 -0.000041803566 -1580.29423337577 -0.000003289314 -1580.29423441764 -0.000001041877 -1580.29423445974 -0.000000042093 -1580.29423446850 -0.000000008758 -1580.29423446897 -0.000000000469 -1580.29423446869 0.000000000276 -1580.29423446906 -0.000000000368 -1580.29423447 12 1.574466404388e+03 -7.939572790317e+03 2.672922539203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT31465.800S Fri Dec 24 07:53:47 2021 GINC-BELVIS20 PAULAPLA 24-Dec-2021 0 Single Point triflumizole_E CONF219 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2942345 RMSD=3.262e-09 Dipole=0.0991331,3.2283574,-0.9217627 Quadrupole=-4.0589098,0.1602138,3.898696,12.9210193,-7.8831738,1.3247109 PG=C01[X(C15H15Cl1F3N3O1)] 0 -5.0233447106 1.6720923657 0.4898961576 0 -0.7897814223 -2.1910760114 -1.6738098894 0 -1.4045459403 -3.1867625395 0.1585270592 0 -2.8800100936 -2.6776522969 -1.3473993156 0 2.1037350492 1.9191788507 0.3001225982 0 2.6254294422 -1.0660383675 0.4593102301 0 0.3491258247 -0.8790057279 0.6411213249 0 3.9779143467 -2.7061270703 1.1092012612 0 1.4302086318 -0.3616519625 0.2158478582 0 1.5691679687 0.9263296265 -0.5679591402 0 1.8574303193 3.2677293739 -0.1419273494 0 -0.8888673855 -0.2382347538 0.5491715591 0 2.5838364595 3.6428629993 -1.4290441932 0 -1.9738402182 -0.8865841133 -0.072969744 0 -1.1151872921 1.0018358105 1.1622933876 0 -3.2361291104 -0.2979943796 -0.0993985462 0 3.9273573937 -0.6313128023 0.2157504822 0 4.1026443926 3.4949048648 -1.3359094657 0 2.7302373522 -2.3311971455 1.0046613695 0 -1.7657314898 -2.2245684301 -0.7275780053 0 -2.3740521351 1.5894205235 1.1489722036 0 -3.4230383592 0.9339202052 0.5142083435 0 4.7352581133 -1.647730312 0.6233946672 0 0.5832440002 1.2191358466 -0.9394499818 0 2.2184127677 0.7551146512 -1.4344703145 0 2.2016008623 3.8917322148 0.6866323769 0 0.7745125898 3.4123285195 -0.2555546795 0 2.1948921011 3.0477485251 -2.2628163154 0 2.3199125737 4.6839119127 -1.6492336924 0 -0.2920951307 1.4969536781 1.6627135724 0 -4.0616353787 -0.7951251256 -0.5896774063 0 4.1453463101 0.3423807897 -0.1854363258 0 4.3921856439 2.4569960177 -1.1507449845 0 4.5855982963 3.8139729377 -2.2640185173 0 4.5074236048 4.1024051337 -0.5196139213 0 1.8583634955 -2.9020227726 1.2782912405 0 -2.5325215648 2.5470216856 1.628904095 0 5.8133324222 -1.68626805 0.6019602835