Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF365 octanol EM64L-G16RevC.01 17-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-2951008/Gau-25157.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951008/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF365/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 CONF365 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 1.7293 1.3412 1.3357 1.3376 1.3944 1.4131 1.3969 1.3813 1.3687 1.2614 1.3902 1.2951 1.3742 1.5057 1.096 1.1007 1.513 1.0984 1.0996 1.4 1.3925 1.5222 1.0932 1.0941 1.3883 1.4982 1.3829 1.082 1.3837 1.081 1.3552 1.0753 1.0909 1.091 1.0931 1.0776 1.385 1.0816 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 113.3628 128.314 125.0823 106.5747 122.7366 105.8433 117.099 116.1409 126.7596 108.0683 112.0592 112.3606 109.2238 108.7923 106.2654 109.0325 110.2131 110.3166 110.2068 110.0945 106.9636 121.4581 119.5996 118.7892 113.738 107.1337 109.4451 109.8092 110.1908 106.2114 120.3358 119.5192 120.1433 121.0155 119.2999 119.6821 119.6795 120.8106 119.5096 105.3367 123.642 131.0156 110.841 112.0073 111.3501 107.3269 107.3846 107.7113 111.651 121.8644 126.4786 106.7389 106.8135 111.763 106.8745 112.2464 112.0432 119.41 119.7572 120.8328 119.4297 119.806 120.7642 110.59 121.8752 127.5346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.9108 -59.52 60.0494 -176.2928 62.6177 -55.2775 165.1255 -15.1228 -12.6448 167.1069 -177.9508 1.2658 0.1456 179.3622 178.4615 -2.3743 0.2867 179.4509 179.6448 -0.077 -96.3837 88.1694 -0.5864 -179.7036 0.6839 -179.4468 -51.7877 -173.9374 70.469 127.9364 5.7866 -109.807 61.5927 -176.8752 -62.1254 -177.314 -55.782 58.9679 -59.5582 61.9739 176.7237 -176.3711 4.1002 -0.8883 179.583 176.3432 -3.0727 0.7746 -178.6413 175.4441 -64.7159 55.9676 55.4125 175.2526 -64.0639 -61.2436 58.5965 179.28 0.4238 -179.3942 179.9495 0.1315 61.2564 -178.8527 -58.5893 -118.2733 1.6177 121.8811 -0.1919 179.8479 179.2218 -0.7384 -179.9607 0.1746 -0.1404 179.9949 -0.5074 179.6325 -179.6431 0.4968 179.8439 -0.2919 -0.1964 179.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2152.0195931652 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= 1.48D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.90D-07 NBFU= 602 Berny optimization. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00360 0.00533 0.00678 0.00929 0.01183 0.01480 0.01660 0.01901 0.01961 0.02166 0.02233 0.02255 0.02270 0.02271 0.02294 0.02297 0.02303 0.02358 0.02462 0.02515 0.02830 0.03189 0.03622 0.04933 0.05353 0.05414 0.05564 0.05606 0.05655 0.06015 0.07523 0.08037 0.08520 0.10733 0.11346 0.11383 0.12311 0.13039 0.13761 0.14059 0.15460 0.15935 0.15995 0.16000 0.16002 0.16005 0.16010 0.16011 0.16150 0.20621 0.21926 0.22024 0.22417 0.22441 0.23250 0.23661 0.24402 0.24489 0.24922 0.24996 0.25000 0.25090 0.25215 0.25654 0.26205 0.26686 0.29352 0.29870 0.30211 0.31510 0.31900 0.33657 0.33707 0.33853 0.34037 0.34223 0.34370 0.34448 0.34593 0.34705 0.34789 0.35654 0.35779 0.35837 0.36185 0.36194 0.36319 0.37016 0.40419 0.43487 0.44388 0.44496 0.45692 0.46099 0.46889 0.47308 0.48069 0.48230 0.48806 0.50338 0.50946 0.54454 0.56855 0.58515 0.61806 0.70420 0.83315 -6.78809771e-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 3.33172 2.56973 2.55539 2.56553 2.67226 2.71120 2.66304 2.63479 2.61006 2.39938 2.64826 2.46961 2.62582 2.85901 2.06803 2.07998 2.86946 2.07579 2.07898 2.65984 2.64532 2.89169 2.07069 2.07038 2.63532 2.84155 2.62513 2.04722 2.62225 2.04334 2.57112 2.03128 2.06720 2.06536 2.07038 2.03615 2.62833 2.04631 2.03903 1.97156 2.22970 2.19477 1.85844 2.14400 1.84753 2.05104 2.02275 2.20938 1.89414 1.94325 1.94105 1.90732 1.89708 1.88035 1.89432 1.90922 1.90537 1.93678 1.93240 1.88551 2.11464 2.09604 2.06900 1.97701 1.87493 1.89781 1.92205 1.92379 1.86423 2.10651 2.08982 2.08676 2.11273 2.07594 2.09451 2.08143 2.10030 2.10146 1.84300 2.13939 2.30078 1.93607 1.94157 1.93681 1.88244 1.88109 1.88346 1.94684 2.12162 2.21461 1.85705 1.85366 1.95867 1.85723 1.96594 1.96302 2.08163 2.09775 2.10380 2.08136 2.08686 2.11497 1.92892 2.12305 2.23120 3.03511 -1.14812 0.94914 -3.09559 1.07210 -0.98774 2.87897 -0.26784 -0.23367 2.90271 -3.11192 0.03424 0.00517 -3.13186 3.11797 -0.03902 0.00025 3.12645 3.12973 -0.00602 -1.76115 1.47169 -0.00545 -3.13064 0.00890 -3.13851 -0.92729 -3.04943 1.18600 2.20854 0.08640 -1.96136 1.09448 -3.06217 -1.05066 -3.09025 -0.96371 1.04779 -0.99658 1.12996 3.14147 -3.06710 0.08915 -0.01537 3.14087 3.06677 -0.07221 0.01405 -3.12492 3.10885 -1.07891 1.01830 1.00889 3.10431 -1.08166 -1.04362 1.05180 -3.13417 0.00844 -3.13111 3.13540 -0.00415 1.03120 3.12662 -1.05777 -2.09591 -0.00049 2.09831 -0.00579 3.13474 3.13316 -0.00950 3.14039 0.00014 -0.00325 3.13969 -0.00868 3.13918 3.12774 -0.00758 3.14145 -0.00149 0.00093 3.14117 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 0.00004 0.00003 0.00004 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00019 0.00006 0.00001 -0.00012 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00025 0.00026 0.00022 -0.00003 -0.00005 -0.00004 0.00039 0.00031 0.00043 0.00035 -0.00007 0.00005 -0.00011 0.00001 0.00003 0.00003 0.00006 0.00006 0.00010 0.00018 -0.00027 -0.00029 0.00001 0.00001 -0.00008 -0.00001 -0.00021 -0.00020 -0.00022 -0.00029 -0.00028 -0.00030 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00012 0.00004 -0.00002 -0.00009 -0.00002 -0.00002 -0.00001 -0.00002 3.33175 2.56973 2.55538 2.56551 2.67229 2.71124 2.66303 2.63481 2.61006 2.39939 2.64825 2.46959 2.62582 2.85901 2.06803 2.07998 2.86944 2.07579 2.07897 2.65985 2.64532 2.89169 2.07069 2.07038 2.63534 2.84155 2.62514 2.04722 2.62225 2.04334 2.57112 2.03128 2.06720 2.06536 2.07038 2.03615 2.62832 2.04631 2.03903 1.97154 2.22971 2.19476 1.85843 2.14402 1.84753 2.05107 2.02275 2.20936 1.89411 1.94324 1.94104 1.90735 1.89712 1.88033 1.89432 1.90921 1.90535 1.93680 1.93240 1.88552 2.11464 2.09603 2.06901 1.97702 1.87493 1.89782 1.92203 1.92379 1.86422 2.10649 2.08984 2.08677 2.11274 2.07594 2.09451 2.08144 2.10030 2.10145 1.84300 2.13940 2.30077 1.93607 1.94159 1.93681 1.88243 1.88108 1.88346 1.94685 2.12163 2.21459 1.85706 1.85368 1.95866 1.85724 1.96592 1.96301 2.08162 2.09775 2.10381 2.08135 2.08685 2.11498 1.92892 2.12304 2.23121 3.03536 -1.14785 0.94936 -3.09562 1.07205 -0.98778 2.87936 -0.26752 -0.23324 2.90306 -3.11200 0.03428 0.00506 -3.13185 3.11800 -0.03899 0.00031 3.12651 3.12982 -0.00584 -1.76141 1.47140 -0.00544 -3.13063 0.00882 -3.13852 -0.92750 -3.04962 1.18578 2.20824 0.08612 -1.96166 1.09450 -3.06216 -1.05066 -3.09023 -0.96371 1.04779 -0.99653 1.13000 3.14149 -3.06714 0.08910 -0.01539 3.14084 3.06681 -0.07216 0.01407 -3.12490 3.10884 -1.07893 1.01829 1.00888 3.10430 -1.08167 -1.04361 1.05181 -3.13415 0.00844 -3.13110 3.13541 -0.00413 1.03121 3.12663 -1.05776 -2.09590 -0.00049 2.09831 -0.00579 3.13473 3.13315 -0.00951 3.14041 0.00016 -0.00324 3.13971 -0.00857 3.13922 3.12773 -0.00768 3.14143 -0.00151 0.00092 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001269 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.628620e-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 1.7631 1.3598 1.3523 1.3576 1.4141 1.4347 1.4092 1.3943 1.3812 1.2697 1.4014 1.3069 1.3895 1.5129 1.0944 1.1007 1.5185 1.0985 1.1001 1.4075 1.3998 1.5302 1.0958 1.0956 1.3946 1.5037 1.3892 1.0833 1.3876 1.0813 1.3606 1.0749 1.0939 1.0929 1.0956 1.0775 1.3909 1.0829 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 38 112.9619 127.7521 125.751 106.4808 122.8419 105.8557 117.5161 115.8953 126.5879 108.5262 111.3399 111.2141 109.2816 108.6945 107.7359 108.5363 109.3905 109.1698 110.9693 110.7185 108.0318 121.1599 120.0942 118.5448 113.2743 107.4254 108.7364 110.1253 110.2248 106.8126 120.6943 119.738 119.5624 121.0506 118.9425 120.0067 119.2571 120.3381 120.4048 105.5962 122.5783 131.8249 110.9287 111.2435 110.9709 107.8561 107.7782 107.9144 111.5457 121.5596 126.888 106.401 106.2071 112.2234 106.4115 112.64 112.4728 119.2688 120.1925 120.5386 119.2531 119.568 121.1789 110.5191 121.6417 127.8382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 173.8989 -65.7822 54.3817 -177.3642 61.4268 -56.5934 164.9531 -15.3459 -13.3881 166.3129 -178.3002 1.9616 0.296 -179.4423 178.6465 -2.2356 0.0142 179.1322 179.3201 -0.3449 -100.9062 84.3217 -0.3121 -179.3723 0.5101 -179.8232 -53.1299 -174.7192 67.9528 126.5398 4.9506 -112.3774 62.7089 -175.4493 -60.1986 -177.0585 -55.2167 60.0339 -57.0996 64.7422 179.9928 -175.7317 5.1078 -0.8806 179.9589 175.7128 -4.1372 0.8052 -179.0448 178.1241 -61.817 58.3441 57.8052 177.8641 -61.9748 -59.795 60.264 -179.575 0.4833 -179.3995 179.6453 -0.2375 59.0831 179.1418 -60.6058 -120.0869 -0.0282 120.2241 -0.3318 179.6072 179.5166 -0.5445 179.9312 0.0083 -0.1861 179.8911 -0.4976 179.8616 179.2064 -0.4343 179.992 -0.0854 0.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0404359484 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 6.027798 0.000000 5.155686 2.148247 0.000000 6.060008 2.150807 2.147194 0.000000 7.565594 3.151006 5.235401 4.791196 0.000000 8.050437 3.882646 5.701774 4.208564 2.791833 0.000000 5.898192 2.966574 4.189118 2.865507 3.417423 2.268838 0.000000 9.925596 5.470676 7.108614 5.258601 4.682232 2.204290 4.032645 0.000000 6.703507 3.058994 4.785415 3.614336 2.348208 1.396856 1.261403 3.539231 0.000000 6.629559 3.244172 5.104240 4.521086 1.394443 2.464088 2.476221 4.641161 1.505723 0.000000 7.940657 4.042303 5.983688 5.941297 1.413141 4.138262 4.664686 5.963360 3.648470 2.346122 0.000000 4.509813 2.964323 3.644185 2.946727 3.967321 3.583549 1.390192 5.421726 2.328171 2.914536 4.965289 0.000000 9.183803 4.652779 6.594087 6.604890 2.383412 4.906821 5.765369 6.359778 4.719980 3.658944 1.513009 6.190239 0.000000 3.985955 2.352410 2.354590 2.353327 4.383027 4.481973 2.433907 6.232983 3.269582 3.656777 5.256071 1.399965 6.325216 0.000000 3.983176 4.266310 4.757388 4.251351 4.788143 4.414845 2.404986 6.261248 3.182447 3.516191 5.604301 1.392477 6.983148 2.403441 0.000000 2.693798 3.414738 2.701545 3.439022 5.441228 5.806118 3.697053 7.600059 4.525392 4.680107 6.087846 2.418801 7.196936 1.388312 2.771908 0.000000 9.172378 4.874764 6.856599 5.482601 2.913508 1.381271 3.575541 2.243826 2.500301 2.946146 4.012749 4.810226 4.567102 5.717747 5.509994 7.006211 0.000000 10.342829 5.480357 7.547608 7.180694 2.940364 4.771712 6.182108 5.781691 5.012769 4.208362 2.541782 6.889862 1.522228 7.208521 7.704836 8.240035 4.057839 0.000000 8.646179 4.398216 5.955492 4.106304 4.014793 1.368728 2.769180 1.295144 2.454053 3.760096 5.394048 4.151761 6.001100 4.955787 5.051241 6.316660 2.204531 5.735857 0.000000 5.191375 1.341249 1.335693 1.337589 4.242447 4.411727 2.867487 5.904543 3.480383 3.963825 5.185958 2.504313 5.943585 1.498248 3.776286 2.502239 5.613242 6.765706 4.708887 0.000000 2.699873 4.934538 4.942314 4.936890 5.772726 5.751974 3.676836 7.619770 4.461430 4.570962 6.391903 2.415792 7.782429 2.779633 1.382944 2.406950 6.834975 8.677317 6.388786 4.277878 0.000000 1.729252 4.580891 4.085215 4.600776 6.045374 6.330883 4.169091 8.197697 4.998358 5.056248 6.600130 2.780571 7.870036 2.396791 2.389917 1.383748 7.479799 8.910581 6.920274 3.771558 1.384959 0.000000 10.218648 5.715122 7.599629 5.986071 4.134587 2.175914 4.399309 1.374192 3.544286 4.249349 5.235879 5.745773 5.563905 6.625750 6.493101 7.968989 1.355178 4.805800 2.130161 6.377106 7.855701 8.499290 0.000000 5.644150 3.037994 4.603871 4.412033 2.072089 3.374111 2.623625 5.571574 2.134260 1.095972 2.641573 2.492629 4.047174 3.040712 2.972038 3.841510 4.022417 4.902023 4.562627 3.590654 3.788904 4.151481 5.301134 0.000000 7.067978 4.340117 6.143099 5.502428 2.079402 2.813160 3.108069 4.878513 2.132276 1.100722 2.652254 3.549684 4.016348 4.497700 3.787702 5.416193 2.951482 4.393075 4.153956 4.988659 4.841873 5.553453 4.286399 1.757417 0.000000 7.199073 3.865602 5.557365 5.878264 2.067839 4.782843 4.810580 6.748586 4.007738 2.643727 1.098369 4.800620 2.154912 4.893093 5.370622 5.515261 4.892963 3.485619 6.024558 4.919579 5.945223 6.002068 6.150476 2.464445 3.057833 0.000000 8.295583 4.962518 6.887650 6.739870 2.070023 4.400526 5.059779 6.208313 3.978645 2.590520 1.099557 5.378962 2.154385 5.877033 5.792496 6.664933 4.063524 2.796023 5.729088 6.011400 6.590976 6.982443 5.320812 2.957673 2.414155 1.766403 0.000000 9.570317 5.476894 7.286865 7.516063 3.306657 5.923601 6.673195 7.415294 5.651267 4.445905 2.111577 6.966747 1.093173 7.050907 7.654341 7.783594 5.541722 2.154082 7.062031 6.742680 8.335539 8.386461 6.558960 4.684135 4.681921 2.417956 2.457747 0.000000 9.040184 4.120564 5.948259 6.104377 2.650806 5.073927 5.757106 6.452786 4.849061 3.974113 2.142043 6.135255 1.094079 6.052150 7.081410 6.915868 4.939350 2.159590 6.027884 5.449412 7.833812 7.750171 5.845758 4.255489 4.576384 2.474418 3.056615 1.749243 0.000000 4.836358 4.996270 5.726269 4.965442 4.958752 4.259149 2.622704 6.010814 3.208069 3.589792 5.789029 2.141078 7.205290 3.383840 1.081953 3.853785 5.222883 7.769760 4.905683 4.642871 2.136594 3.370591 6.167503 3.281293 3.571253 5.704600 5.799594 7.885189 7.441360 0.000000 2.823068 3.658162 2.359083 3.698004 6.040531 6.600254 4.581646 8.328944 5.364707 5.464921 6.597375 3.403348 7.568170 2.152489 3.852762 1.080958 7.792060 8.692849 7.060257 2.719262 3.380662 2.134661 8.728996 4.612837 6.277604 5.938194 7.273472 8.102272 7.158071 4.934628 0.000000 9.250009 5.157226 7.220521 6.102845 2.574660 2.170201 4.062524 3.297419 2.850152 2.725463 3.369431 5.119726 3.954048 6.023762 5.695139 7.222650 1.075272 3.425684 3.236596 6.016299 6.948586 7.616715 2.214795 3.810281 2.478189 4.324877 3.208792 4.824302 4.533586 5.384314 8.010716 0.000000 11.240077 6.193246 8.188224 7.899921 3.945293 5.702001 7.151126 6.485586 6.012199 5.260037 3.481393 7.861895 2.165354 8.083892 8.731980 9.101379 4.957480 1.090874 6.548586 7.512658 9.681491 9.840970 5.528844 5.913203 5.482312 4.302874 3.769649 2.471593 2.514209 8.833524 9.474728 4.394401 0.000000 10.229716 5.059215 7.165379 6.534313 2.706114 3.974855 5.587359 4.769052 4.432856 3.938621 2.863011 6.456671 2.179916 6.825601 7.364076 7.974525 3.250113 1.090979 4.797974 6.300542 8.439250 8.702801 3.856152 4.769278 4.219227 3.863630 3.230227 3.074295 2.514965 7.408119 8.461780 2.840365 1.757593 0.000000 10.645010 6.185293 8.285466 7.836207 3.294511 4.952884 6.465422 5.962835 5.232978 4.342805 2.788116 7.189825 2.173396 7.675849 7.845620 8.688848 4.042886 1.093109 5.995472 7.413079 8.838530 9.215570 4.819681 5.089257 4.247809 3.785403 2.595028 2.534852 3.075962 7.775535 9.233642 3.205195 1.759961 1.763724 0.000000 8.197428 4.224978 5.446397 3.426578 4.587777 2.142898 2.563661 2.120897 2.750248 4.208296 5.999575 3.835327 6.663366 4.520435 4.792241 5.850883 3.232655 6.559848 1.077627 4.246244 6.060467 6.500408 3.182778 4.813751 4.729621 6.485484 6.428247 7.724805 6.566866 4.765130 6.554185 4.220544 7.360739 5.638106 6.904428 0.000000 2.856687 5.987269 5.997391 5.988313 6.555465 6.500745 4.540230 8.343925 5.256108 5.289052 7.083644 3.391525 8.528863 3.861249 2.137133 3.390034 7.502150 9.408976 7.158521 5.359486 1.081641 2.150265 8.528265 4.529154 5.370351 6.631223 7.146476 9.020043 8.670541 2.455589 4.275753 7.554303 10.437038 9.216650 9.472980 6.868395 0.000000 11.258007 6.681373 8.604923 7.012738 4.882330 3.230781 5.468025 2.148784 4.570261 5.123994 5.822564 6.804203 5.972490 7.687211 7.509885 9.026437 2.186552 4.974450 3.154619 7.407850 8.872357 9.544421 1.078621 6.204738 5.048621 6.816306 5.810956 6.905180 6.324230 7.129570 9.779989 2.718346 5.565972 4.059259 4.872405 4.169979 9.509574 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3546869 0.1369190 0.1273804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.096573 0.000000 5.188502 2.171682 0.000000 6.101660 2.173216 2.170047 0.000000 7.626475 3.304615 5.385500 4.973391 0.000000 8.131057 3.921875 5.778984 4.303435 2.830123 0.000000 5.953287 2.965759 4.222533 2.914022 3.443557 2.291575 0.000000 10.034490 5.471235 7.167964 5.332662 4.724633 2.222906 4.086690 0.000000 6.772370 3.121353 4.870362 3.718794 2.376584 1.409218 1.269698 3.573726 0.000000 6.704446 3.396350 5.249018 4.674881 1.414097 2.477311 2.488183 4.668863 1.512923 0.000000 8.093783 4.342363 6.288124 6.226028 1.434707 4.153601 4.725264 5.966616 3.687306 2.375081 0.000000 4.554297 2.979102 3.676014 2.994202 3.987378 3.616308 1.401397 5.486814 2.346489 2.931740 5.043867 0.000000 9.287189 4.888611 6.847706 6.866296 2.397751 4.941745 5.815927 6.383525 4.760900 3.689110 1.518450 6.243157 0.000000 4.022272 2.378442 2.378046 2.380095 4.463356 4.531917 2.446693 6.291797 3.319275 3.741029 5.441844 1.407527 6.464229 0.000000 4.022469 4.290195 4.790499 4.301543 4.762675 4.444355 2.427096 6.344214 3.184946 3.482764 5.606049 1.399842 6.971778 2.413235 0.000000 2.724885 3.451035 2.712479 3.453250 5.516981 5.862650 3.719616 7.668160 4.578917 4.765232 6.280660 2.435124 7.336210 1.394552 2.788524 0.000000 9.257475 4.952721 6.964610 5.607284 2.951721 1.394270 3.605599 2.259931 2.517103 2.953176 3.981667 4.847048 4.580668 5.784134 5.530600 7.077454 0.000000 10.432298 5.592550 7.684752 7.329826 2.953827 4.765194 6.192907 5.734451 5.024129 4.242400 2.546271 6.911889 1.530219 7.284762 7.697793 8.326075 4.053752 0.000000 8.745119 4.381113 5.997700 4.161170 4.055609 1.381184 2.815007 1.306861 2.483541 3.788149 5.421187 4.208505 6.037834 5.001483 5.128983 6.372597 2.223579 5.702556 0.000000 5.224708 1.359845 1.352255 1.357620 4.383776 4.475789 2.882654 5.953706 3.553260 4.095694 5.455454 2.518310 6.167253 1.503684 3.793861 2.504996 5.707068 6.885597 4.739632 0.000000 2.731841 4.967698 4.969757 4.977558 5.760108 5.790811 3.702903 7.706606 4.478513 4.562087 6.422263 2.428034 7.786714 2.789380 1.389157 2.420404 6.867043 8.688294 6.468848 4.293041 0.000000 1.763070 4.615342 4.100073 4.621913 6.074435 6.376933 4.190468 8.272998 5.032408 5.095876 6.715846 2.791231 7.941051 2.400378 2.398639 1.387635 7.530378 8.961259 6.985992 3.776911 1.390850 0.000000 10.318129 5.763148 7.693635 6.098373 4.170834 2.194356 4.445413 1.389522 3.571733 4.263955 5.202407 5.799672 5.568495 6.693978 6.545282 8.043665 1.360577 4.767145 2.151958 6.458474 7.915450 8.564715 0.000000 5.720021 3.221015 4.773397 4.577282 2.079321 3.388342 2.632628 5.604334 2.140092 1.094356 2.702956 2.505429 4.086534 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7.277204 1.074909 3.451111 3.250609 6.108105 6.941019 7.639838 2.226465 3.786173 2.412328 4.232213 3.010074 4.784647 4.560704 5.321507 8.076412 0.000000 11.300456 6.258493 8.281662 8.012729 3.945687 5.686857 7.142119 6.426231 6.010242 5.285161 3.491966 7.860635 2.175798 8.127644 8.708113 9.153992 4.959518 1.093916 6.498029 7.593382 9.672111 9.863922 5.493595 5.941929 5.504403 4.325928 3.785213 2.502618 2.516481 8.773438 9.544930 4.436278 0.000000 10.234604 5.062114 7.197360 6.597650 2.672521 3.939348 5.540313 4.720406 4.394245 3.920568 2.832489 6.411041 2.179001 6.813981 7.302657 7.967809 3.256284 1.092941 4.737000 6.323080 8.387770 8.672433 3.842719 4.745658 4.201731 3.844935 3.166181 3.081539 2.523616 7.320869 8.464594 2.892272 1.767588 0.000000 10.813113 6.338851 8.463485 8.000420 3.343802 4.939267 6.504433 5.872022 5.265989 4.416361 2.802952 7.257988 2.177596 7.802541 7.891772 8.837928 4.004128 1.095597 5.944063 7.569269 8.914431 9.336088 4.722066 5.181901 4.311904 3.798315 2.596207 2.530423 3.082503 7.769867 9.405300 3.207790 1.768860 1.769603 0.000000 8.300002 4.159155 5.450914 3.433545 4.621507 2.150917 2.613017 2.135253 2.777938 4.237396 6.042867 3.898727 6.702602 4.552221 4.893465 5.896590 3.250222 6.516733 1.077482 4.238519 6.160068 6.570948 3.205790 4.851660 4.749079 6.575976 6.377888 7.768185 6.637554 4.885925 6.573048 4.230588 7.291828 5.554227 6.853782 0.000000 2.874560 6.021471 6.023291 6.032392 6.521572 6.541181 4.572961 8.443552 5.269818 5.259642 7.068733 3.407671 8.494492 3.872240 2.148337 3.400961 7.529129 9.402195 7.251835 5.375897 1.082861 2.153510 8.590559 4.472825 5.384181 6.575387 7.180780 8.997919 8.573534 2.475533 4.292386 7.534484 10.413185 9.157181 9.534019 6.988495 0.000000 11.357045 6.734827 8.703084 7.128142 4.916956 3.250471 5.514225 2.160584 4.597895 5.137371 5.770726 6.857630 5.965401 7.756896 7.559801 9.102370 2.194667 4.933595 3.175236 7.493110 8.929945 9.609436 1.079009 6.218640 5.017999 6.777615 5.612170 6.857337 6.395099 7.163932 9.852202 2.739771 5.535752 4.071714 4.751324 4.192532 9.568818 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480084 0.1334811 0.1246861 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= 621 616 617 621 621 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 2127.4646944588 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 -0.0398239957 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 2132.6126344858 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 -0.0401300678 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 2130.4883141369 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 -0.0401402835 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 2131.3019446265 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 -0.0401072350 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 2131.1729236878 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 -0.0400971943 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 2130.9893969441 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 -0.0401057126 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 2130.6915786416 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 -0.0400988761 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 2130.6870269685 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 -0.0401073699 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 2130.7040069339 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 -0.0401087083 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 2130.7001597440 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 -0.0401089235 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 2130.6861840582 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 -0.0401069004 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 2130.6654133842 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 -0.0401054169 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.80D-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= 621 616 617 617 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69870136081 -1579.89464719496 -0.195945834153 -1580.17515644422 -0.280509249255 -1580.19826707441 -0.023110630190 -1580.20998692705 -0.011719852644 -1580.21051193608 -0.000525009029 -1580.21057434323 -0.000062407153 -1580.21058134714 -0.000007003904 -1580.21058168555 -0.000000338415 -1580.21058176244 -0.000000076894 -1580.21058176699 -0.000000004551 -1580.21058176736 -0.000000000367 -1580.21058176749 -0.000000000129 -1580.21058176756 -0.000000000070 -1580.21058176742 0.000000000146 -1580.21058177 15 1.575505060275e+03 -8.020553831080e+03 2.712861846985e+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. -3.57979988e-01 2.20014416e+00 -2.36644909e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.014622597 0.004321389 0.001821377 0.012816173 0.006387426 0.007188593 -0.009172303 -0.004243830 0.012042874 0.006060200 -0.014604930 -0.005349773 0.005294835 -0.006001205 0.003860168 -0.002525152 0.002515104 0.001028706 -0.003023649 -0.006684797 -0.004003478 0.009103628 -0.011709142 -0.004526061 0.001059868 0.004956107 0.000776652 -0.008328051 0.002206228 -0.008009267 -0.000264450 0.010016988 0.006050518 -0.000649417 0.000885062 -0.000189017 -0.000148948 0.000664273 0.003180031 -0.001804868 0.000115299 -0.000614729 0.000338019 0.001853326 -0.004545085 -0.003310247 -0.001286531 0.004482246 0.005877912 0.009618519 0.000766575 0.003390584 -0.001030841 -0.000864947 -0.012215036 -0.010456929 -0.000194997 -0.007992940 0.008363254 -0.008039171 -0.000690964 0.002949420 -0.004481322 0.007662082 -0.002472955 -0.000525998 0.012205894 0.004967225 -0.000364610 0.000000252 -0.001014208 0.001140272 0.002478559 0.000435490 0.000066212 -0.001624928 -0.001009945 -0.000305300 0.000945938 -0.000482270 -0.002147169 -0.000008008 0.001800135 0.000844108 -0.000902968 -0.001414769 -0.000175641 0.001202601 0.000128465 -0.000441461 0.000860216 -0.000891744 0.000879386 -0.001593433 -0.000225016 0.000814742 0.001267111 -0.000057327 0.001912200 -0.001046518 -0.001264443 -0.000966324 0.000118194 0.001456287 -0.001247963 -0.000277932 0.000578626 0.000403237 -0.001061223 0.000666961 -0.000287229 0.000581569 -0.000034699 0.000021645 0.014622597 0.004874697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21435840620 -1580.21435896696 -0.000000560760 -1580.21435897154 -0.000000004577 -1580.21435897366 -0.000000002120 -1580.21435897375 -0.000000000089 -1580.21435897363 0.000000000115 -1580.21435897369 -0.000000000064 -1580.21435897381 -0.000000000113 -1580.21435897 8 1.574851948858e+03 -7.977425690804e+03 2.691736619482e+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) PT93585.100S Fri Dec 17 05:21:34 2021 -2.49976151e-01 2.50653103e+00 -2.30836250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.214359 2.833E-9 7.201E-6 -6.5032735,2.5248915,3.9783819,14.5871201,6.3279035,-4.4423219 C01 [X(C15H15Cl1F3N3O1)] -0.3671084 3.3830004 -0.3070234 -0.000007957 0.000001416 0.000003142 -0.000004958 -0.000000415 -0.000002471 0.000012252 0.000006892 -0.000014728 -0.000006566 0.000014363 0.000004146 0.000011388 -0.000014371 -0.000002131 -0.000012796 -0.000000217 0.000011854 -0.000002701 -0.000002269 0.000004211 -0.000007552 -0.000005935 -0.000004415 0.000012973 0.000000080 -0.000012647 -0.000009708 -0.000004325 -0.000006662 0.000002766 0.000015594 0.000020337 -0.000009816 -0.000001176 0.000005833 -0.000003996 -0.000002416 -0.000014044 0.000003867 0.000000639 -0.000000191 0.000009797 -0.000000541 -0.000003371 -0.000001305 0.000001779 -0.000005632 -0.000002553 0.000014673 -0.000010208 -0.000007514 0.000005875 -0.000000798 0.000003753 -0.000002358 -0.000002928 0.000006546 -0.000030988 0.000025755 -0.000008838 0.000005457 -0.000004477 0.000001559 -0.000004717 0.000005657 0.000012241 -0.000002347 0.000008024 -0.000001412 0.000005143 -0.000001189 -0.000001400 0.000003013 0.000001016 -0.000001112 -0.000000058 -0.000004120 0.000000879 -0.000000916 -0.000002848 0.000000910 0.000002779 0.000002327 0.000000531 0.000001694 0.000002151 -0.000000768 -0.000001548 -0.000000832 -0.000000546 -0.000000352 0.000002111 0.000001983 -0.000000142 0.000002641 0.000003286 -0.000000818 0.000000330 0.000003017 -0.000001846 -0.000001460 0.000001463 0.000001454 -0.000001709 0.000001422 -0.000002516 -0.000000364 0.000001076 -0.000001342 -0.000000465 -0.000000212 0.000000765 -0.000001846 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-BELVIS23 PAULAPLA Optimization triflumizole_E CONF365 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 CONF365 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/CONF365/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 1.7631 1.3598 1.3523 1.3576 1.4141 1.4347 1.4092 1.3943 1.3812 1.2697 1.4014 1.3069 1.3895 1.5129 1.0944 1.1007 1.5185 1.0985 1.1001 1.4075 1.3998 1.5302 1.0958 1.0956 1.3946 1.5037 1.3892 1.0833 1.3876 1.0813 1.3606 1.0749 1.0939 1.0929 1.0956 1.0775 1.3909 1.0829 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 38 112.9619 127.7521 125.751 106.4808 122.8419 105.8557 117.5161 115.8953 126.5879 108.5262 111.3399 111.2141 109.2816 108.6945 107.7359 108.5363 109.3905 109.1698 110.9693 110.7185 108.0318 121.1599 120.0942 118.5448 113.2743 107.4254 108.7364 110.1253 110.2248 106.8126 120.6943 119.738 119.5624 121.0506 118.9425 120.0067 119.2571 120.3381 120.4048 105.5962 122.5783 131.8249 110.9287 111.2435 110.9709 107.8561 107.7782 107.9144 111.5457 121.5596 126.888 106.401 106.2071 112.2234 106.4115 112.64 112.4728 119.2688 120.1925 120.5386 119.2531 119.568 121.1789 110.5191 121.6417 127.8382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 173.8989 -65.7822 54.3817 -177.3642 61.4268 -56.5934 164.9531 -15.3459 -13.3881 166.3129 -178.3002 1.9616 0.296 -179.4423 178.6465 -2.2356 0.0142 179.1322 179.3201 -0.3449 -100.9062 84.3217 -0.3121 -179.3723 0.5101 -179.8232 -53.1299 -174.7192 67.9528 126.5398 4.9506 -112.3774 62.7089 -175.4493 -60.1986 -177.0585 -55.2167 60.0339 -57.0996 64.7422 179.9928 -175.7317 5.1078 -0.8806 179.9589 175.7128 -4.1372 0.8052 -179.0448 178.1241 -61.817 58.3441 57.8052 177.8641 -61.9748 -59.795 60.264 -179.575 0.4833 -179.3995 179.6453 -0.2375 59.0831 179.1418 -60.6058 -120.0869 -0.0282 120.2241 -0.3318 179.6072 179.5166 -0.5445 179.9312 0.0083 -0.1861 179.8911 -0.4976 179.8616 179.2064 -0.4343 179.992 -0.0854 0.0533 179.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00242 0.00367 0.00391 0.00558 0.00619 0.00724 0.00805 0.01125 0.01260 0.01694 0.01731 0.01785 0.01957 0.02036 0.02279 0.02575 0.02643 0.02719 0.02792 0.03097 0.03463 0.03531 0.03802 0.04512 0.04534 0.04837 0.05159 0.05550 0.05916 0.05997 0.06410 0.07152 0.07761 0.09794 0.10351 0.10541 0.10629 0.10907 0.11326 0.11474 0.11550 0.11935 0.12058 0.12164 0.12488 0.13198 0.13754 0.14118 0.15526 0.15624 0.16504 0.18212 0.19027 0.19223 0.19463 0.20272 0.21320 0.21450 0.22020 0.22752 0.23161 0.23439 0.23691 0.23714 0.23846 0.24612 0.25248 0.27072 0.28432 0.28789 0.30335 0.31341 0.31463 0.31520 0.31548 0.32073 0.32423 0.32551 0.32845 0.33032 0.33231 0.33543 0.34124 0.34759 0.35246 0.35872 0.36102 0.36395 0.36859 0.37346 0.37680 0.38217 0.39081 0.39323 0.39657 0.41751 0.42205 0.44056 0.45280 0.46430 0.46570 0.46753 0.48657 0.50415 0.51078 0.58140 0.75852 Angle between quadratic step and forces= 75.55 degrees. 1 2 0.00042929 0.00000007 0.00000004 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 3.33172 2.56973 2.55539 2.56553 2.67226 2.71120 2.66304 2.63479 2.61006 2.39938 2.64826 2.46961 2.62582 2.85901 2.06803 2.07998 2.86946 2.07579 2.07898 2.65984 2.64532 2.89169 2.07069 2.07038 2.63532 2.84155 2.62513 2.04722 2.62225 2.04334 2.57112 2.03128 2.06720 2.06536 2.07038 2.03615 2.62833 2.04631 2.03903 1.97156 2.22970 2.19477 1.85844 2.14400 1.84753 2.05104 2.02275 2.20938 1.89414 1.94325 1.94105 1.90732 1.89708 1.88035 1.89432 1.90922 1.90537 1.93678 1.93240 1.88551 2.11464 2.09604 2.06900 1.97701 1.87493 1.89781 1.92205 1.92379 1.86423 2.10651 2.08982 2.08676 2.11273 2.07594 2.09451 2.08143 2.10030 2.10146 1.84300 2.13939 2.30078 1.93607 1.94157 1.93681 1.88244 1.88109 1.88346 1.94684 2.12162 2.21461 1.85705 1.85366 1.95867 1.85723 1.96594 1.96302 2.08163 2.09775 2.10380 2.08136 2.08686 2.11497 1.92892 2.12305 2.23120 3.03511 -1.14812 0.94914 -3.09559 1.07210 -0.98774 2.87897 -0.26784 -0.23367 2.90271 -3.11192 0.03424 0.00517 -3.13186 3.11797 -0.03902 0.00025 3.12645 3.12973 -0.00602 -1.76115 1.47169 -0.00545 -3.13064 0.00890 -3.13851 -0.92729 -3.04943 1.18600 2.20854 0.08640 -1.96136 1.09448 -3.06217 -1.05066 -3.09025 -0.96371 1.04779 -0.99658 1.12996 3.14147 -3.06710 0.08915 -0.01537 3.14087 3.06677 -0.07221 0.01405 -3.12492 3.10885 -1.07891 1.01830 1.00889 3.10431 -1.08166 -1.04362 1.05180 -3.13417 0.00844 -3.13111 3.13540 -0.00415 1.03120 3.12662 -1.05777 -2.09591 -0.00049 2.09831 -0.00579 3.13474 3.13316 -0.00950 3.14039 0.00014 -0.00325 3.13969 -0.00868 3.13918 3.12774 -0.00758 3.14145 -0.00149 0.00093 3.14117 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 -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 -0.00001 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 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00006 -0.00005 0.00005 0.00007 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00008 -0.00003 -0.00001 -0.00003 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00049 0.00049 0.00044 -0.00017 -0.00022 -0.00019 0.00054 0.00039 0.00066 0.00051 0.00001 0.00023 -0.00009 0.00013 -0.00006 -0.00002 0.00004 0.00008 0.00013 0.00030 -0.00044 -0.00046 0.00002 -0.00002 -0.00008 0.00000 -0.00024 -0.00021 -0.00025 -0.00040 -0.00038 -0.00041 0.00003 0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00008 0.00007 0.00005 -0.00003 -0.00008 -0.00002 -0.00007 0.00003 0.00005 0.00002 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00008 0.00006 0.00008 0.00000 0.00002 0.00005 0.00007 -0.00013 -0.00013 -0.00013 -0.00018 -0.00018 -0.00018 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00010 0.00002 -0.00014 -0.00023 -0.00004 -0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00006 -0.00005 0.00005 0.00007 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00008 -0.00003 -0.00001 -0.00003 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00049 0.00049 0.00044 -0.00017 -0.00022 -0.00019 0.00054 0.00039 0.00066 0.00051 0.00001 0.00023 -0.00009 0.00013 -0.00006 -0.00002 0.00004 0.00008 0.00013 0.00030 -0.00044 -0.00046 0.00002 -0.00002 -0.00008 0.00000 -0.00024 -0.00021 -0.00025 -0.00040 -0.00038 -0.00041 0.00003 0.00002 -0.00000 0.00002 0.00001 -0.00000 0.00008 0.00007 0.00005 -0.00003 -0.00008 -0.00002 -0.00007 0.00003 0.00005 0.00002 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00008 0.00006 0.00008 0.00000 0.00002 0.00005 0.00007 -0.00013 -0.00013 -0.00013 -0.00018 -0.00018 -0.00018 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00010 0.00002 -0.00014 -0.00023 -0.00004 -0.00003 -0.00003 -0.00003 3.33176 2.56972 2.55533 2.56548 2.67231 2.71128 2.66302 2.63482 2.61008 2.39939 2.64826 2.46960 2.62584 2.85902 2.06803 2.07998 2.86941 2.07579 2.07898 2.65983 2.64533 2.89169 2.07070 2.07039 2.63533 2.84161 2.62515 2.04722 2.62225 2.04335 2.57113 2.03128 2.06721 2.06537 2.07038 2.03615 2.62834 2.04631 2.03903 1.97151 2.22969 2.19478 1.85843 2.14401 1.84753 2.05107 2.02275 2.20936 1.89409 1.94324 1.94103 1.90736 1.89715 1.88032 1.89431 1.90920 1.90533 1.93683 1.93241 1.88552 2.11463 2.09603 2.06902 1.97701 1.87494 1.89783 1.92203 1.92379 1.86420 2.10648 2.08984 2.08678 2.11274 2.07594 2.09451 2.08145 2.10029 2.10144 1.84300 2.13941 2.30076 1.93608 1.94159 1.93682 1.88241 1.88107 1.88346 1.94685 2.12163 2.21458 1.85706 1.85369 1.95865 1.85726 1.96592 1.96299 2.08161 2.09775 2.10383 2.08135 2.08686 2.11497 1.92892 2.12305 2.23120 3.03560 -1.14762 0.94958 -3.09576 1.07188 -0.98793 2.87951 -0.26745 -0.23301 2.90322 -3.11191 0.03447 0.00508 -3.13173 3.11791 -0.03904 0.00029 3.12652 3.12986 -0.00572 -1.76159 1.47124 -0.00543 -3.13065 0.00882 -3.13850 -0.92753 -3.04964 1.18575 2.20813 0.08602 -1.96177 1.09450 -3.06215 -1.05066 -3.09023 -0.96370 1.04778 -0.99650 1.13003 3.14152 -3.06713 0.08907 -0.01539 3.14080 3.06679 -0.07216 0.01407 -3.12488 3.10890 -1.07888 1.01834 1.00892 3.10433 -1.08163 -1.04354 1.05186 -3.13410 0.00844 -3.13109 3.13545 -0.00407 1.03107 3.12649 -1.05790 -2.09609 -0.00067 2.09813 -0.00578 3.13474 3.13314 -0.00952 3.14042 0.00017 -0.00324 3.13970 -0.00858 3.13920 3.12760 -0.00781 3.14141 -0.00152 0.00090 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001681 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236709e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 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 1.7631 1.3598 1.3523 1.3576 1.4141 1.4347 1.4092 1.3943 1.3812 1.2697 1.4014 1.3069 1.3895 1.5129 1.0944 1.1007 1.5185 1.0985 1.1001 1.4075 1.3998 1.5302 1.0958 1.0956 1.3946 1.5037 1.3892 1.0833 1.3876 1.0813 1.3606 1.0749 1.0939 1.0929 1.0956 1.0775 1.3909 1.0829 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 38 112.9619 127.7521 125.751 106.4808 122.8419 105.8557 117.5161 115.8953 126.5879 108.5262 111.3399 111.2141 109.2816 108.6945 107.7359 108.5363 109.3905 109.1698 110.9693 110.7185 108.0318 121.1599 120.0942 118.5448 113.2743 107.4254 108.7364 110.1253 110.2248 106.8126 120.6943 119.738 119.5624 121.0506 118.9425 120.0067 119.2571 120.3381 120.4048 105.5962 122.5783 131.8249 110.9287 111.2435 110.9709 107.8561 107.7782 107.9144 111.5457 121.5596 126.888 106.401 106.2071 112.2234 106.4115 112.64 112.4728 119.2688 120.1925 120.5386 119.2531 119.568 121.1789 110.5191 121.6417 127.8382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 173.8989 -65.7822 54.3817 -177.3642 61.4268 -56.5934 164.9531 -15.3459 -13.3881 166.3129 -178.3002 1.9616 0.296 -179.4423 178.6465 -2.2356 0.0142 179.1322 179.3201 -0.3449 -100.9062 84.3217 -0.3121 -179.3723 0.5101 -179.8232 -53.1299 -174.7192 67.9528 126.5398 4.9506 -112.3774 62.7089 -175.4493 -60.1986 -177.0585 -55.2167 60.0339 -57.0996 64.7422 179.9928 -175.7317 5.1078 -0.8806 179.9589 175.7128 -4.1372 0.8052 -179.0448 178.1241 -61.817 58.3441 57.8052 177.8641 -61.9748 -59.795 60.264 -179.575 0.4833 -179.3995 179.6453 -0.2375 59.0831 179.1418 -60.6058 -120.0869 -0.0282 120.2241 -0.3318 179.6072 179.5166 -0.5445 179.9312 0.0083 -0.1861 179.8911 -0.4976 179.8616 179.2064 -0.4343 179.992 -0.0854 0.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2130.6654133842 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 -0.0401054169 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.096573 0.000000 5.188502 2.171682 0.000000 6.101660 2.173216 2.170047 0.000000 7.626475 3.304615 5.385500 4.973391 0.000000 8.131057 3.921875 5.778984 4.303435 2.830123 0.000000 5.953287 2.965759 4.222533 2.914022 3.443557 2.291575 0.000000 10.034490 5.471235 7.167964 5.332662 4.724633 2.222906 4.086690 0.000000 6.772370 3.121353 4.870362 3.718794 2.376584 1.409218 1.269698 3.573726 0.000000 6.704446 3.396350 5.249018 4.674881 1.414097 2.477311 2.488183 4.668863 1.512923 0.000000 8.093783 4.342363 6.288124 6.226028 1.434707 4.153601 4.725264 5.966616 3.687306 2.375081 0.000000 4.554297 2.979102 3.676014 2.994202 3.987378 3.616308 1.401397 5.486814 2.346489 2.931740 5.043867 0.000000 9.287189 4.888611 6.847706 6.866296 2.397751 4.941745 5.815927 6.383525 4.760900 3.689110 1.518450 6.243157 0.000000 4.022272 2.378442 2.378046 2.380095 4.463356 4.531917 2.446693 6.291797 3.319275 3.741029 5.441844 1.407527 6.464229 0.000000 4.022469 4.290195 4.790499 4.301543 4.762675 4.444355 2.427096 6.344214 3.184946 3.482764 5.606049 1.399842 6.971778 2.413235 0.000000 2.724885 3.451035 2.712479 3.453250 5.516981 5.862650 3.719616 7.668160 4.578917 4.765232 6.280660 2.435124 7.336210 1.394552 2.788524 0.000000 9.257475 4.952721 6.964610 5.607284 2.951721 1.394270 3.605599 2.259931 2.517103 2.953176 3.981667 4.847048 4.580668 5.784134 5.530600 7.077454 0.000000 10.432298 5.592550 7.684752 7.329826 2.953827 4.765194 6.192907 5.734451 5.024129 4.242400 2.546271 6.911889 1.530219 7.284762 7.697793 8.326075 4.053752 0.000000 8.745119 4.381113 5.997700 4.161170 4.055609 1.381184 2.815007 1.306861 2.483541 3.788149 5.421187 4.208505 6.037834 5.001483 5.128983 6.372597 2.223579 5.702556 0.000000 5.224708 1.359845 1.352255 1.357620 4.383776 4.475789 2.882654 5.953706 3.553260 4.095694 5.455454 2.518310 6.167253 1.503684 3.793861 2.504996 5.707068 6.885597 4.739632 0.000000 2.731841 4.967698 4.969757 4.977558 5.760108 5.790811 3.702903 7.706606 4.478513 4.562087 6.422263 2.428034 7.786714 2.789380 1.389157 2.420404 6.867043 8.688294 6.468848 4.293041 0.000000 1.763070 4.615342 4.100073 4.621913 6.074435 6.376933 4.190468 8.272998 5.032408 5.095876 6.715846 2.791231 7.941051 2.400378 2.398639 1.387635 7.530378 8.961259 6.985992 3.776911 1.390850 0.000000 10.318129 5.763148 7.693635 6.098373 4.170834 2.194356 4.445413 1.389522 3.571733 4.263955 5.202407 5.799672 5.568495 6.693978 6.545282 8.043665 1.360577 4.767145 2.151958 6.458474 7.915450 8.564715 0.000000 5.720021 3.221015 4.773397 4.577282 2.079321 3.388342 2.632628 5.604334 2.140092 1.094356 2.702956 2.505429 4.086534 3.143233 2.913338 3.944132 4.029098 4.942677 4.595778 3.744322 3.761384 4.192247 5.317748 0.000000 7.188741 4.492606 6.296499 5.645598 2.082689 2.803217 3.132630 4.876100 2.137270 1.100680 2.616476 3.595168 4.006017 4.602940 3.791830 5.534566 2.915837 4.414694 4.162652 5.123469 4.876135 5.636421 4.259826 1.772847 0.000000 7.366414 4.272747 5.973518 6.247404 2.076407 4.814742 4.891741 6.785894 4.055394 2.646876 1.098463 4.898304 2.169362 5.137733 5.354398 5.764341 4.866395 3.498456 6.087301 5.281304 5.958120 6.136086 6.135053 2.507284 2.974287 0.000000 8.524288 5.237232 7.186714 6.971130 2.074920 4.319084 5.079098 6.084072 3.962575 2.607034 1.100147 5.454994 2.167486 6.069911 5.809281 6.895205 3.907410 2.788384 5.650081 6.259888 6.664489 7.152577 5.149182 3.049959 2.362783 1.779072 0.000000 9.723148 5.769363 7.610642 7.818928 3.328822 5.951339 6.738283 7.421332 5.698182 4.483759 2.122006 7.045229 1.095760 7.236052 7.657361 7.978754 5.529888 2.167052 7.093350 7.019735 8.362621 8.501272 6.533348 4.745467 4.669068 2.436767 2.496513 0.000000 9.057348 4.321084 6.167450 6.368623 2.633717 5.134961 5.794143 6.537381 4.883912 3.972788 2.138875 6.149400 1.095600 6.141878 7.025631 6.987362 4.998833 2.168193 6.104427 5.644761 7.776276 7.747586 5.916992 4.241156 4.541766 2.487727 3.062073 1.759405 0.000000 4.878522 5.011378 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480084 0.1334811 0.1246861 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.80D-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= 621 616 617 617 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21435897378 -1580.21435897 1 1.574851948879e+03 -7.977425690177e+03 2.691736618834e+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= 2.84D+02 6.44D+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= 3.71D+01 1.06D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.99D-01 6.35D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.23D-03 5.29D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.26D-06 2.17D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.34D-08 1.21D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.17D-11 4.91D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.14D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.650 -40.933 244.560 2.013 -8.386 248.954 394.938 -42.001 272.462 -1.365 -12.423 289.518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90870.900S Fri Dec 17 06:56:30 2021 -2.49976656e-01 2.50653109e+00 -2.30836304e+00 3.84650364e+02 -4.09326036e+01 2.44559961e+02 2.01319763e+00 -8.38571545e+00 2.48954113e+02 -7.1699 -0.0004 0.0009 0.0021 4.1892 15.8516 25.0799 27.3856 35.9659 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 24.5733 27.2831 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0.000011860 -0.000002696 -0.000002270 0.000004218 -0.000007527 -0.000005941 -0.000004419 0.000012937 0.000000083 -0.000012652 -0.000009704 -0.000004329 -0.000006674 0.000002766 0.000015603 0.000020339 -0.000009786 -0.000001167 0.000005816 -0.000003992 -0.000002418 -0.000014043 0.000003845 0.000000639 -0.000000188 0.000009772 -0.000000532 -0.000003372 -0.000001322 0.000001788 -0.000005634 -0.000002546 0.000014672 -0.000010207 -0.000007513 0.000005875 -0.000000798 0.000003731 -0.000002361 -0.000002925 0.000006555 -0.000031030 0.000025741 -0.000008863 0.000005459 -0.000004466 0.000001605 -0.000004729 0.000005645 0.000012255 -0.000002337 0.000008024 -0.000001412 0.000005142 -0.000001187 -0.000001398 0.000003015 0.000001017 -0.000001114 -0.000000059 -0.000004120 0.000000880 -0.000000916 -0.000002850 0.000000909 0.000002780 0.000002327 0.000000530 0.000001693 0.000002152 -0.000000767 -0.000001549 -0.000000830 -0.000000546 -0.000000354 0.000002114 0.000001982 -0.000000140 0.000002641 0.000003285 -0.000000818 0.000000330 0.000003017 -0.000001847 -0.000001461 0.000001463 0.000001454 -0.000001710 0.000001416 -0.000002522 -0.000000364 0.000001081 -0.000001347 -0.000000461 -0.000000215 0.000000763 -0.000001846 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 17-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/CONF36 #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 CONF365 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 2130.6654133842 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 -0.0401054169 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.096573 0.000000 5.188502 2.171682 0.000000 6.101660 2.173216 2.170047 0.000000 7.626475 3.304615 5.385500 4.973391 0.000000 8.131057 3.921875 5.778984 4.303435 2.830123 0.000000 5.953287 2.965759 4.222533 2.914022 3.443557 2.291575 0.000000 10.034490 5.471235 7.167964 5.332662 4.724633 2.222906 4.086690 0.000000 6.772370 3.121353 4.870362 3.718794 2.376584 1.409218 1.269698 3.573726 0.000000 6.704446 3.396350 5.249018 4.674881 1.414097 2.477311 2.488183 4.668863 1.512923 0.000000 8.093783 4.342363 6.288124 6.226028 1.434707 4.153601 4.725264 5.966616 3.687306 2.375081 0.000000 4.554297 2.979102 3.676014 2.994202 3.987378 3.616308 1.401397 5.486814 2.346489 2.931740 5.043867 0.000000 9.287189 4.888611 6.847706 6.866296 2.397751 4.941745 5.815927 6.383525 4.760900 3.689110 1.518450 6.243157 0.000000 4.022272 2.378442 2.378046 2.380095 4.463356 4.531917 2.446693 6.291797 3.319275 3.741029 5.441844 1.407527 6.464229 0.000000 4.022469 4.290195 4.790499 4.301543 4.762675 4.444355 2.427096 6.344214 3.184946 3.482764 5.606049 1.399842 6.971778 2.413235 0.000000 2.724885 3.451035 2.712479 3.453250 5.516981 5.862650 3.719616 7.668160 4.578917 4.765232 6.280660 2.435124 7.336210 1.394552 2.788524 0.000000 9.257475 4.952721 6.964610 5.607284 2.951721 1.394270 3.605599 2.259931 2.517103 2.953176 3.981667 4.847048 4.580668 5.784134 5.530600 7.077454 0.000000 10.432298 5.592550 7.684752 7.329826 2.953827 4.765194 6.192907 5.734451 5.024129 4.242400 2.546271 6.911889 1.530219 7.284762 7.697793 8.326075 4.053752 0.000000 8.745119 4.381113 5.997700 4.161170 4.055609 1.381184 2.815007 1.306861 2.483541 3.788149 5.421187 4.208505 6.037834 5.001483 5.128983 6.372597 2.223579 5.702556 0.000000 5.224708 1.359845 1.352255 1.357620 4.383776 4.475789 2.882654 5.953706 3.553260 4.095694 5.455454 2.518310 6.167253 1.503684 3.793861 2.504996 5.707068 6.885597 4.739632 0.000000 2.731841 4.967698 4.969757 4.977558 5.760108 5.790811 3.702903 7.706606 4.478513 4.562087 6.422263 2.428034 7.786714 2.789380 1.389157 2.420404 6.867043 8.688294 6.468848 4.293041 0.000000 1.763070 4.615342 4.100073 4.621913 6.074435 6.376933 4.190468 8.272998 5.032408 5.095876 6.715846 2.791231 7.941051 2.400378 2.398639 1.387635 7.530378 8.961259 6.985992 3.776911 1.390850 0.000000 10.318129 5.763148 7.693635 6.098373 4.170834 2.194356 4.445413 1.389522 3.571733 4.263955 5.202407 5.799672 5.568495 6.693978 6.545282 8.043665 1.360577 4.767145 2.151958 6.458474 7.915450 8.564715 0.000000 5.720021 3.221015 4.773397 4.577282 2.079321 3.388342 2.632628 5.604334 2.140092 1.094356 2.702956 2.505429 4.086534 3.143233 2.913338 3.944132 4.029098 4.942677 4.595778 3.744322 3.761384 4.192247 5.317748 0.000000 7.188741 4.492606 6.296499 5.645598 2.082689 2.803217 3.132630 4.876100 2.137270 1.100680 2.616476 3.595168 4.006017 4.602940 3.791830 5.534566 2.915837 4.414694 4.162652 5.123469 4.876135 5.636421 4.259826 1.772847 0.000000 7.366414 4.272747 5.973518 6.247404 2.076407 4.814742 4.891741 6.785894 4.055394 2.646876 1.098463 4.898304 2.169362 5.137733 5.354398 5.764341 4.866395 3.498456 6.087301 5.281304 5.958120 6.136086 6.135053 2.507284 2.974287 0.000000 8.524288 5.237232 7.186714 6.971130 2.074920 4.319084 5.079098 6.084072 3.962575 2.607034 1.100147 5.454994 2.167486 6.069911 5.809281 6.895205 3.907410 2.788384 5.650081 6.259888 6.664489 7.152577 5.149182 3.049959 2.362783 1.779072 0.000000 9.723148 5.769363 7.610642 7.818928 3.328822 5.951339 6.738283 7.421332 5.698182 4.483759 2.122006 7.045229 1.095760 7.236052 7.657361 7.978754 5.529888 2.167052 7.093350 7.019735 8.362621 8.501272 6.533348 4.745467 4.669068 2.436767 2.496513 0.000000 9.057348 4.321084 6.167450 6.368623 2.633717 5.134961 5.794143 6.537381 4.883912 3.972788 2.138875 6.149400 1.095600 6.141878 7.025631 6.987362 4.998833 2.168193 6.104427 5.644761 7.776276 7.747586 5.916992 4.241156 4.541766 2.487727 3.062073 1.759405 0.000000 4.878522 5.011378 5.760215 5.020547 4.887576 4.271153 2.641213 6.097307 3.181728 3.497597 5.705874 2.144986 7.129320 3.393284 1.083343 3.871836 5.214362 7.718676 4.989261 4.660441 2.146772 3.383127 6.205300 3.156460 3.504912 5.581624 5.713105 7.807099 7.335388 0.000000 2.861274 3.688182 2.349395 3.687406 6.135827 6.653011 4.596249 8.381015 5.419700 5.568408 6.837444 3.415556 7.748855 2.153431 3.869803 1.081290 7.866293 8.800211 7.098817 2.708636 3.399095 2.147901 8.798706 4.741926 6.413075 6.259365 7.555404 8.354874 7.267861 4.953121 0.000000 9.307671 5.249468 7.328176 6.225419 2.590789 2.171033 4.067685 3.316040 2.843703 2.704825 3.293847 5.127768 3.945948 6.074770 5.673472 7.277204 1.074909 3.451111 3.250609 6.108105 6.941019 7.639838 2.226465 3.786173 2.412328 4.232213 3.010074 4.784647 4.560704 5.321507 8.076412 0.000000 11.300456 6.258493 8.281662 8.012729 3.945687 5.686857 7.142119 6.426231 6.010242 5.285161 3.491966 7.860635 2.175798 8.127644 8.708113 9.153992 4.959518 1.093916 6.498029 7.593382 9.672111 9.863922 5.493595 5.941929 5.504403 4.325928 3.785213 2.502618 2.516481 8.773438 9.544930 4.436278 0.000000 10.234604 5.062114 7.197360 6.597650 2.672521 3.939348 5.540313 4.720406 4.394245 3.920568 2.832489 6.411041 2.179001 6.813981 7.302657 7.967809 3.256284 1.092941 4.737000 6.323080 8.387770 8.672433 3.842719 4.745658 4.201731 3.844935 3.166181 3.081539 2.523616 7.320869 8.464594 2.892272 1.767588 0.000000 10.813113 6.338851 8.463485 8.000420 3.343802 4.939267 6.504433 5.872022 5.265989 4.416361 2.802952 7.257988 2.177596 7.802541 7.891772 8.837928 4.004128 1.095597 5.944063 7.569269 8.914431 9.336088 4.722066 5.181901 4.311904 3.798315 2.596207 2.530423 3.082503 7.769867 9.405300 3.207790 1.768860 1.769603 0.000000 8.300002 4.159155 5.450914 3.433545 4.621507 2.150917 2.613017 2.135253 2.777938 4.237396 6.042867 3.898727 6.702602 4.552221 4.893465 5.896590 3.250222 6.516733 1.077482 4.238519 6.160068 6.570948 3.205790 4.851660 4.749079 6.575976 6.377888 7.768185 6.637554 4.885925 6.573048 4.230588 7.291828 5.554227 6.853782 0.000000 2.874560 6.021471 6.023291 6.032392 6.521572 6.541181 4.572961 8.443552 5.269818 5.259642 7.068733 3.407671 8.494492 3.872240 2.148337 3.400961 7.529129 9.402195 7.251835 5.375897 1.082861 2.153510 8.590559 4.472825 5.384181 6.575387 7.180780 8.997919 8.573534 2.475533 4.292386 7.534484 10.413185 9.157181 9.534019 6.988495 0.000000 11.357045 6.734827 8.703084 7.128142 4.916956 3.250471 5.514225 2.160584 4.597895 5.137371 5.770726 6.857630 5.965401 7.756896 7.559801 9.102370 2.194667 4.933595 3.175236 7.493110 8.929945 9.609436 1.079009 6.218640 5.017999 6.777615 5.612170 6.857337 6.395099 7.163932 9.852202 2.739771 5.535752 4.071714 4.751324 4.192532 9.568818 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480084 0.1334811 0.1246861 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.80D-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= 621 616 617 617 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21435897380 -1580.21435897 1 1.574851948760e+03 -7.977425691495e+03 2.691736620270e+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. PT800.800S Fri Dec 17 06:57:25 2021 GINC-BELVIS23 PAULAPLA 17-Dec-2021 0 Wavefunction triflumizole_E CONF365 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.214359 RMSD=3.687e-09 Dipole=-0.3671082,3.3830002,-0.307023 Quadrupole=-6.5032737,2.5248915,3.9783823,14.5871201,6.3279018,-4.4423217 PG=C01[X(C15H15Cl1F3N3O1)] 0 -5.4556006143 1.0449377386 -0.4191634016 0 -0.1329463896 -1.0136090389 1.7255838348 0 -2.0574997759 -1.9356051325 2.1283510484 0 -0.7750457776 -2.7413253499 0.5742491992 0 2.0452740584 1.3398198713 0.9273307745 0 2.4879890289 -0.5290106929 -1.1513874806 0 0.1997660305 -0.6437401528 -1.1981512627 0 3.9983747833 -2.0633686209 -1.7043723774 0 1.225058281 0.0351359446 -0.8818678236 0 1.2367479017 1.4009481921 -0.231210629 0 2.2365950913 2.6207577453 1.5445656989 0 -1.1083543852 -0.1967026059 -0.9681665852 0 3.1666870826 2.4500320842 2.7326200684 0 -1.8582313866 -0.670196745 0.1248196438 0 -1.7324603269 0.6517835485 -1.8901869671 0 -3.1882976068 -0.2871145986 0.2949613816 0 3.7245119181 0.1149657597 -1.1685100884 0 4.5629004871 1.9605545162 2.3420183133 0 2.7281482952 -1.8474003781 -1.4858151607 0 -1.2148252717 -1.5838371643 1.1309780031 0 -3.0574810249 1.0360089224 -1.7275581678 0 -3.7735047381 0.5621515022 -0.633376453 0 4.6295132798 -0.8399915301 -1.5152053355 0 0.2110367544 1.693223043 0.0139558142 0 1.6302983552 2.132416587 -0.9534078736 0 1.2642285396 3.0219728653 1.8610308594 0 2.6684705619 3.3153908029 0.8088395313 0 3.2348724223 3.4198913138 3.2380054874 0 2.7063542541 1.7542896019 3.4428137487 0 -1.1658996882 1.0074765343 -2.7423162099 0 -3.7561304762 -0.6466325059 1.1420153507 0 3.8370696854 1.1581727711 -0.9351026567 0 5.2097258895 1.8827655074 3.2207775313 0 4.5195704064 0.9759529139 1.8695763718 0 5.0378427222 2.6519279678 1.6372026892 0 1.9317406423 -2.5717095595 -1.531403042 0 -3.5246115642 1.6980569452 -2.4459373019 0 5.6959173213 -0.728523552 -1.6361082339 Gaussian 16 17-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/CONF36 #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 CONF365 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 2130.6654133842 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 -0.0401054169 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.096573 0.000000 5.188502 2.171682 0.000000 6.101660 2.173216 2.170047 0.000000 7.626475 3.304615 5.385500 4.973391 0.000000 8.131057 3.921875 5.778984 4.303435 2.830123 0.000000 5.953287 2.965759 4.222533 2.914022 3.443557 2.291575 0.000000 10.034490 5.471235 7.167964 5.332662 4.724633 2.222906 4.086690 0.000000 6.772370 3.121353 4.870362 3.718794 2.376584 1.409218 1.269698 3.573726 0.000000 6.704446 3.396350 5.249018 4.674881 1.414097 2.477311 2.488183 4.668863 1.512923 0.000000 8.093783 4.342363 6.288124 6.226028 1.434707 4.153601 4.725264 5.966616 3.687306 2.375081 0.000000 4.554297 2.979102 3.676014 2.994202 3.987378 3.616308 1.401397 5.486814 2.346489 2.931740 5.043867 0.000000 9.287189 4.888611 6.847706 6.866296 2.397751 4.941745 5.815927 6.383525 4.760900 3.689110 1.518450 6.243157 0.000000 4.022272 2.378442 2.378046 2.380095 4.463356 4.531917 2.446693 6.291797 3.319275 3.741029 5.441844 1.407527 6.464229 0.000000 4.022469 4.290195 4.790499 4.301543 4.762675 4.444355 2.427096 6.344214 3.184946 3.482764 5.606049 1.399842 6.971778 2.413235 0.000000 2.724885 3.451035 2.712479 3.453250 5.516981 5.862650 3.719616 7.668160 4.578917 4.765232 6.280660 2.435124 7.336210 1.394552 2.788524 0.000000 9.257475 4.952721 6.964610 5.607284 2.951721 1.394270 3.605599 2.259931 2.517103 2.953176 3.981667 4.847048 4.580668 5.784134 5.530600 7.077454 0.000000 10.432298 5.592550 7.684752 7.329826 2.953827 4.765194 6.192907 5.734451 5.024129 4.242400 2.546271 6.911889 1.530219 7.284762 7.697793 8.326075 4.053752 0.000000 8.745119 4.381113 5.997700 4.161170 4.055609 1.381184 2.815007 1.306861 2.483541 3.788149 5.421187 4.208505 6.037834 5.001483 5.128983 6.372597 2.223579 5.702556 0.000000 5.224708 1.359845 1.352255 1.357620 4.383776 4.475789 2.882654 5.953706 3.553260 4.095694 5.455454 2.518310 6.167253 1.503684 3.793861 2.504996 5.707068 6.885597 4.739632 0.000000 2.731841 4.967698 4.969757 4.977558 5.760108 5.790811 3.702903 7.706606 4.478513 4.562087 6.422263 2.428034 7.786714 2.789380 1.389157 2.420404 6.867043 8.688294 6.468848 4.293041 0.000000 1.763070 4.615342 4.100073 4.621913 6.074435 6.376933 4.190468 8.272998 5.032408 5.095876 6.715846 2.791231 7.941051 2.400378 2.398639 1.387635 7.530378 8.961259 6.985992 3.776911 1.390850 0.000000 10.318129 5.763148 7.693635 6.098373 4.170834 2.194356 4.445413 1.389522 3.571733 4.263955 5.202407 5.799672 5.568495 6.693978 6.545282 8.043665 1.360577 4.767145 2.151958 6.458474 7.915450 8.564715 0.000000 5.720021 3.221015 4.773397 4.577282 2.079321 3.388342 2.632628 5.604334 2.140092 1.094356 2.702956 2.505429 4.086534 3.143233 2.913338 3.944132 4.029098 4.942677 4.595778 3.744322 3.761384 4.192247 5.317748 0.000000 7.188741 4.492606 6.296499 5.645598 2.082689 2.803217 3.132630 4.876100 2.137270 1.100680 2.616476 3.595168 4.006017 4.602940 3.791830 5.534566 2.915837 4.414694 4.162652 5.123469 4.876135 5.636421 4.259826 1.772847 0.000000 7.366414 4.272747 5.973518 6.247404 2.076407 4.814742 4.891741 6.785894 4.055394 2.646876 1.098463 4.898304 2.169362 5.137733 5.354398 5.764341 4.866395 3.498456 6.087301 5.281304 5.958120 6.136086 6.135053 2.507284 2.974287 0.000000 8.524288 5.237232 7.186714 6.971130 2.074920 4.319084 5.079098 6.084072 3.962575 2.607034 1.100147 5.454994 2.167486 6.069911 5.809281 6.895205 3.907410 2.788384 5.650081 6.259888 6.664489 7.152577 5.149182 3.049959 2.362783 1.779072 0.000000 9.723148 5.769363 7.610642 7.818928 3.328822 5.951339 6.738283 7.421332 5.698182 4.483759 2.122006 7.045229 1.095760 7.236052 7.657361 7.978754 5.529888 2.167052 7.093350 7.019735 8.362621 8.501272 6.533348 4.745467 4.669068 2.436767 2.496513 0.000000 9.057348 4.321084 6.167450 6.368623 2.633717 5.134961 5.794143 6.537381 4.883912 3.972788 2.138875 6.149400 1.095600 6.141878 7.025631 6.987362 4.998833 2.168193 6.104427 5.644761 7.776276 7.747586 5.916992 4.241156 4.541766 2.487727 3.062073 1.759405 0.000000 4.878522 5.011378 5.760215 5.020547 4.887576 4.271153 2.641213 6.097307 3.181728 3.497597 5.705874 2.144986 7.129320 3.393284 1.083343 3.871836 5.214362 7.718676 4.989261 4.660441 2.146772 3.383127 6.205300 3.156460 3.504912 5.581624 5.713105 7.807099 7.335388 0.000000 2.861274 3.688182 2.349395 3.687406 6.135827 6.653011 4.596249 8.381015 5.419700 5.568408 6.837444 3.415556 7.748855 2.153431 3.869803 1.081290 7.866293 8.800211 7.098817 2.708636 3.399095 2.147901 8.798706 4.741926 6.413075 6.259365 7.555404 8.354874 7.267861 4.953121 0.000000 9.307671 5.249468 7.328176 6.225419 2.590789 2.171033 4.067685 3.316040 2.843703 2.704825 3.293847 5.127768 3.945948 6.074770 5.673472 7.277204 1.074909 3.451111 3.250609 6.108105 6.941019 7.639838 2.226465 3.786173 2.412328 4.232213 3.010074 4.784647 4.560704 5.321507 8.076412 0.000000 11.300456 6.258493 8.281662 8.012729 3.945687 5.686857 7.142119 6.426231 6.010242 5.285161 3.491966 7.860635 2.175798 8.127644 8.708113 9.153992 4.959518 1.093916 6.498029 7.593382 9.672111 9.863922 5.493595 5.941929 5.504403 4.325928 3.785213 2.502618 2.516481 8.773438 9.544930 4.436278 0.000000 10.234604 5.062114 7.197360 6.597650 2.672521 3.939348 5.540313 4.720406 4.394245 3.920568 2.832489 6.411041 2.179001 6.813981 7.302657 7.967809 3.256284 1.092941 4.737000 6.323080 8.387770 8.672433 3.842719 4.745658 4.201731 3.844935 3.166181 3.081539 2.523616 7.320869 8.464594 2.892272 1.767588 0.000000 10.813113 6.338851 8.463485 8.000420 3.343802 4.939267 6.504433 5.872022 5.265989 4.416361 2.802952 7.257988 2.177596 7.802541 7.891772 8.837928 4.004128 1.095597 5.944063 7.569269 8.914431 9.336088 4.722066 5.181901 4.311904 3.798315 2.596207 2.530423 3.082503 7.769867 9.405300 3.207790 1.768860 1.769603 0.000000 8.300002 4.159155 5.450914 3.433545 4.621507 2.150917 2.613017 2.135253 2.777938 4.237396 6.042867 3.898727 6.702602 4.552221 4.893465 5.896590 3.250222 6.516733 1.077482 4.238519 6.160068 6.570948 3.205790 4.851660 4.749079 6.575976 6.377888 7.768185 6.637554 4.885925 6.573048 4.230588 7.291828 5.554227 6.853782 0.000000 2.874560 6.021471 6.023291 6.032392 6.521572 6.541181 4.572961 8.443552 5.269818 5.259642 7.068733 3.407671 8.494492 3.872240 2.148337 3.400961 7.529129 9.402195 7.251835 5.375897 1.082861 2.153510 8.590559 4.472825 5.384181 6.575387 7.180780 8.997919 8.573534 2.475533 4.292386 7.534484 10.413185 9.157181 9.534019 6.988495 0.000000 11.357045 6.734827 8.703084 7.128142 4.916956 3.250471 5.514225 2.160584 4.597895 5.137371 5.770726 6.857630 5.965401 7.756896 7.559801 9.102370 2.194667 4.933595 3.175236 7.493110 8.929945 9.609436 1.079009 6.218640 5.017999 6.777615 5.612170 6.857337 6.395099 7.163932 9.852202 2.739771 5.535752 4.071714 4.751324 4.192532 9.568818 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480084 0.1334811 0.1246861 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= 1.58D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.80D-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= 621 616 617 617 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21435897380 -1580.21435897 1 1.574851948760e+03 -7.977425691495e+03 2.691736620270e+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 4.0657 304.95 0.0446 0.000 88 90 -0.22887 89 90 0.64068 89 91 0.12201 -1580.06494659 2 Singlet-A 4.3681 283.84 0.0381 0.000 88 90 0.64662 88 91 0.11873 89 90 0.24478 3 Singlet-A 4.6547 266.36 0.0551 0.000 86 92 0.19582 88 91 -0.25070 89 91 0.60242 4 Singlet-A 4.9586 250.04 0.0043 0.000 87 90 -0.16051 88 90 -0.10365 88 91 0.61489 89 91 0.26748 5 Singlet-A 4.9841 248.76 0.0473 0.000 87 90 0.66243 87 91 0.14090 88 91 0.14104 6 Singlet-A 5.1603 240.26 0.4770 0.000 85 90 0.18077 86 90 0.19855 89 92 0.62478 7 Singlet-A 5.2833 234.67 0.0465 0.000 86 90 -0.10005 88 92 0.66635 89 92 0.16218 8 Singlet-A 5.3643 231.13 0.0013 0.000 84 90 0.63541 84 91 0.23116 85 90 0.14080 9 Singlet-A 5.5065 225.16 0.2621 0.000 85 90 -0.47853 86 90 0.48654 86 91 0.12311 10 Singlet-A 5.6003 221.39 0.0114 0.000 84 90 -0.13234 85 90 0.40608 85 91 -0.11309 86 90 0.38892 86 91 0.19713 87 91 -0.19523 88 92 0.13144 89 92 -0.18100 PT36091.300S Fri Dec 17 07:35:12 2021 GINC-BELVIS23 PAULAPLA 17-Dec-2021 0 Electronic spectrum triflumizole_E CONF365 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.214359 RMSD=3.850e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.4556006143 1.0449377386 -0.4191634016 0 -0.1329463896 -1.0136090389 1.7255838348 0 -2.0574997759 -1.9356051325 2.1283510484 0 -0.7750457776 -2.7413253499 0.5742491992 0 2.0452740584 1.3398198713 0.9273307745 0 2.4879890289 -0.5290106929 -1.1513874806 0 0.1997660305 -0.6437401528 -1.1981512627 0 3.9983747833 -2.0633686209 -1.7043723774 0 1.225058281 0.0351359446 -0.8818678236 0 1.2367479017 1.4009481921 -0.231210629 0 2.2365950913 2.6207577453 1.5445656989 0 -1.1083543852 -0.1967026059 -0.9681665852 0 3.1666870826 2.4500320842 2.7326200684 0 -1.8582313866 -0.670196745 0.1248196438 0 -1.7324603269 0.6517835485 -1.8901869671 0 -3.1882976068 -0.2871145986 0.2949613816 0 3.7245119181 0.1149657597 -1.1685100884 0 4.5629004871 1.9605545162 2.3420183133 0 2.7281482952 -1.8474003781 -1.4858151607 0 -1.2148252717 -1.5838371643 1.1309780031 0 -3.0574810249 1.0360089224 -1.7275581678 0 -3.7735047381 0.5621515022 -0.633376453 0 4.6295132798 -0.8399915301 -1.5152053355 0 0.2110367544 1.693223043 0.0139558142 0 1.6302983552 2.132416587 -0.9534078736 0 1.2642285396 3.0219728653 1.8610308594 0 2.6684705619 3.3153908029 0.8088395313 0 3.2348724223 3.4198913138 3.2380054874 0 2.7063542541 1.7542896019 3.4428137487 0 -1.1658996882 1.0074765343 -2.7423162099 0 -3.7561304762 -0.6466325059 1.1420153507 0 3.8370696854 1.1581727711 -0.9351026567 0 5.2097258895 1.8827655074 3.2207775313 0 4.5195704064 0.9759529139 1.8695763718 0 5.0378427222 2.6519279678 1.6372026892 0 1.9317406423 -2.5717095595 -1.531403042 0 -3.5246115642 1.6980569452 -2.4459373019 0 5.6959173213 -0.728523552 -1.6361082339 Gaussian 16 17-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/CONF36 #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 CONF365 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 2130.6654133842 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 -0.0401054169 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.096573 0.000000 5.188502 2.171682 0.000000 6.101660 2.173216 2.170047 0.000000 7.626475 3.304615 5.385500 4.973391 0.000000 8.131057 3.921875 5.778984 4.303435 2.830123 0.000000 5.953287 2.965759 4.222533 2.914022 3.443557 2.291575 0.000000 10.034490 5.471235 7.167964 5.332662 4.724633 2.222906 4.086690 0.000000 6.772370 3.121353 4.870362 3.718794 2.376584 1.409218 1.269698 3.573726 0.000000 6.704446 3.396350 5.249018 4.674881 1.414097 2.477311 2.488183 4.668863 1.512923 0.000000 8.093783 4.342363 6.288124 6.226028 1.434707 4.153601 4.725264 5.966616 3.687306 2.375081 0.000000 4.554297 2.979102 3.676014 2.994202 3.987378 3.616308 1.401397 5.486814 2.346489 2.931740 5.043867 0.000000 9.287189 4.888611 6.847706 6.866296 2.397751 4.941745 5.815927 6.383525 4.760900 3.689110 1.518450 6.243157 0.000000 4.022272 2.378442 2.378046 2.380095 4.463356 4.531917 2.446693 6.291797 3.319275 3.741029 5.441844 1.407527 6.464229 0.000000 4.022469 4.290195 4.790499 4.301543 4.762675 4.444355 2.427096 6.344214 3.184946 3.482764 5.606049 1.399842 6.971778 2.413235 0.000000 2.724885 3.451035 2.712479 3.453250 5.516981 5.862650 3.719616 7.668160 4.578917 4.765232 6.280660 2.435124 7.336210 1.394552 2.788524 0.000000 9.257475 4.952721 6.964610 5.607284 2.951721 1.394270 3.605599 2.259931 2.517103 2.953176 3.981667 4.847048 4.580668 5.784134 5.530600 7.077454 0.000000 10.432298 5.592550 7.684752 7.329826 2.953827 4.765194 6.192907 5.734451 5.024129 4.242400 2.546271 6.911889 1.530219 7.284762 7.697793 8.326075 4.053752 0.000000 8.745119 4.381113 5.997700 4.161170 4.055609 1.381184 2.815007 1.306861 2.483541 3.788149 5.421187 4.208505 6.037834 5.001483 5.128983 6.372597 2.223579 5.702556 0.000000 5.224708 1.359845 1.352255 1.357620 4.383776 4.475789 2.882654 5.953706 3.553260 4.095694 5.455454 2.518310 6.167253 1.503684 3.793861 2.504996 5.707068 6.885597 4.739632 0.000000 2.731841 4.967698 4.969757 4.977558 5.760108 5.790811 3.702903 7.706606 4.478513 4.562087 6.422263 2.428034 7.786714 2.789380 1.389157 2.420404 6.867043 8.688294 6.468848 4.293041 0.000000 1.763070 4.615342 4.100073 4.621913 6.074435 6.376933 4.190468 8.272998 5.032408 5.095876 6.715846 2.791231 7.941051 2.400378 2.398639 1.387635 7.530378 8.961259 6.985992 3.776911 1.390850 0.000000 10.318129 5.763148 7.693635 6.098373 4.170834 2.194356 4.445413 1.389522 3.571733 4.263955 5.202407 5.799672 5.568495 6.693978 6.545282 8.043665 1.360577 4.767145 2.151958 6.458474 7.915450 8.564715 0.000000 5.720021 3.221015 4.773397 4.577282 2.079321 3.388342 2.632628 5.604334 2.140092 1.094356 2.702956 2.505429 4.086534 3.143233 2.913338 3.944132 4.029098 4.942677 4.595778 3.744322 3.761384 4.192247 5.317748 0.000000 7.188741 4.492606 6.296499 5.645598 2.082689 2.803217 3.132630 4.876100 2.137270 1.100680 2.616476 3.595168 4.006017 4.602940 3.791830 5.534566 2.915837 4.414694 4.162652 5.123469 4.876135 5.636421 4.259826 1.772847 0.000000 7.366414 4.272747 5.973518 6.247404 2.076407 4.814742 4.891741 6.785894 4.055394 2.646876 1.098463 4.898304 2.169362 5.137733 5.354398 5.764341 4.866395 3.498456 6.087301 5.281304 5.958120 6.136086 6.135053 2.507284 2.974287 0.000000 8.524288 5.237232 7.186714 6.971130 2.074920 4.319084 5.079098 6.084072 3.962575 2.607034 1.100147 5.454994 2.167486 6.069911 5.809281 6.895205 3.907410 2.788384 5.650081 6.259888 6.664489 7.152577 5.149182 3.049959 2.362783 1.779072 0.000000 9.723148 5.769363 7.610642 7.818928 3.328822 5.951339 6.738283 7.421332 5.698182 4.483759 2.122006 7.045229 1.095760 7.236052 7.657361 7.978754 5.529888 2.167052 7.093350 7.019735 8.362621 8.501272 6.533348 4.745467 4.669068 2.436767 2.496513 0.000000 9.057348 4.321084 6.167450 6.368623 2.633717 5.134961 5.794143 6.537381 4.883912 3.972788 2.138875 6.149400 1.095600 6.141878 7.025631 6.987362 4.998833 2.168193 6.104427 5.644761 7.776276 7.747586 5.916992 4.241156 4.541766 2.487727 3.062073 1.759405 0.000000 4.878522 5.011378 5.760215 5.020547 4.887576 4.271153 2.641213 6.097307 3.181728 3.497597 5.705874 2.144986 7.129320 3.393284 1.083343 3.871836 5.214362 7.718676 4.989261 4.660441 2.146772 3.383127 6.205300 3.156460 3.504912 5.581624 5.713105 7.807099 7.335388 0.000000 2.861274 3.688182 2.349395 3.687406 6.135827 6.653011 4.596249 8.381015 5.419700 5.568408 6.837444 3.415556 7.748855 2.153431 3.869803 1.081290 7.866293 8.800211 7.098817 2.708636 3.399095 2.147901 8.798706 4.741926 6.413075 6.259365 7.555404 8.354874 7.267861 4.953121 0.000000 9.307671 5.249468 7.328176 6.225419 2.590789 2.171033 4.067685 3.316040 2.843703 2.704825 3.293847 5.127768 3.945948 6.074770 5.673472 7.277204 1.074909 3.451111 3.250609 6.108105 6.941019 7.639838 2.226465 3.786173 2.412328 4.232213 3.010074 4.784647 4.560704 5.321507 8.076412 0.000000 11.300456 6.258493 8.281662 8.012729 3.945687 5.686857 7.142119 6.426231 6.010242 5.285161 3.491966 7.860635 2.175798 8.127644 8.708113 9.153992 4.959518 1.093916 6.498029 7.593382 9.672111 9.863922 5.493595 5.941929 5.504403 4.325928 3.785213 2.502618 2.516481 8.773438 9.544930 4.436278 0.000000 10.234604 5.062114 7.197360 6.597650 2.672521 3.939348 5.540313 4.720406 4.394245 3.920568 2.832489 6.411041 2.179001 6.813981 7.302657 7.967809 3.256284 1.092941 4.737000 6.323080 8.387770 8.672433 3.842719 4.745658 4.201731 3.844935 3.166181 3.081539 2.523616 7.320869 8.464594 2.892272 1.767588 0.000000 10.813113 6.338851 8.463485 8.000420 3.343802 4.939267 6.504433 5.872022 5.265989 4.416361 2.802952 7.257988 2.177596 7.802541 7.891772 8.837928 4.004128 1.095597 5.944063 7.569269 8.914431 9.336088 4.722066 5.181901 4.311904 3.798315 2.596207 2.530423 3.082503 7.769867 9.405300 3.207790 1.768860 1.769603 0.000000 8.300002 4.159155 5.450914 3.433545 4.621507 2.150917 2.613017 2.135253 2.777938 4.237396 6.042867 3.898727 6.702602 4.552221 4.893465 5.896590 3.250222 6.516733 1.077482 4.238519 6.160068 6.570948 3.205790 4.851660 4.749079 6.575976 6.377888 7.768185 6.637554 4.885925 6.573048 4.230588 7.291828 5.554227 6.853782 0.000000 2.874560 6.021471 6.023291 6.032392 6.521572 6.541181 4.572961 8.443552 5.269818 5.259642 7.068733 3.407671 8.494492 3.872240 2.148337 3.400961 7.529129 9.402195 7.251835 5.375897 1.082861 2.153510 8.590559 4.472825 5.384181 6.575387 7.180780 8.997919 8.573534 2.475533 4.292386 7.534484 10.413185 9.157181 9.534019 6.988495 0.000000 11.357045 6.734827 8.703084 7.128142 4.916956 3.250471 5.514225 2.160584 4.597895 5.137371 5.770726 6.857630 5.965401 7.756896 7.559801 9.102370 2.194667 4.933595 3.175236 7.493110 8.929945 9.609436 1.079009 6.218640 5.017999 6.777615 5.612170 6.857337 6.395099 7.163932 9.852202 2.739771 5.535752 4.071714 4.751324 4.192532 9.568818 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3480084 0.1334811 0.1246861 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= 1.05D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.60D-07 NBFU= 1037 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= 1149 1149 1149 1149 1149 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21852900346 -1580.25651013739 -0.037981133936 -1580.29467060734 -0.038160469947 -1580.29521251310 -0.000541905761 -1580.29525457890 -0.000042065802 -1580.29525792695 -0.000003348047 -1580.29525910900 -0.000001182049 -1580.29525915074 -0.000000041741 -1580.29525915908 -0.000000008335 -1580.29525915911 -0.000000000040 -1580.29525915898 0.000000000140 -1580.29525915899 -0.000000000014 -1580.29525915900 -0.000000000011 -1580.29525916 13 1.574467469778e+03 -7.977573897823e+03 2.692188405395e+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. PT34783.800S Fri Dec 17 08:11:35 2021 GINC-BELVIS23 PAULAPLA 17-Dec-2021 0 Single Point triflumizole_E CONF365 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2952592 RMSD=1.378e-09 Dipole=-0.2956724,3.2685713,-0.2764737 Quadrupole=-6.7789868,2.6436585,4.1353283,14.4185609,6.2732825,-4.2560754 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.4556006143 1.0449377386 -0.4191634016 0 -0.1329463896 -1.0136090389 1.7255838348 0 -2.0574997759 -1.9356051325 2.1283510484 0 -0.7750457776 -2.7413253499 0.5742491992 0 2.0452740584 1.3398198713 0.9273307745 0 2.4879890289 -0.5290106929 -1.1513874806 0 0.1997660305 -0.6437401528 -1.1981512627 0 3.9983747833 -2.0633686209 -1.7043723774 0 1.225058281 0.0351359446 -0.8818678236 0 1.2367479017 1.4009481921 -0.231210629 0 2.2365950913 2.6207577453 1.5445656989 0 -1.1083543852 -0.1967026059 -0.9681665852 0 3.1666870826 2.4500320842 2.7326200684 0 -1.8582313866 -0.670196745 0.1248196438 0 -1.7324603269 0.6517835485 -1.8901869671 0 -3.1882976068 -0.2871145986 0.2949613816 0 3.7245119181 0.1149657597 -1.1685100884 0 4.5629004871 1.9605545162 2.3420183133 0 2.7281482952 -1.8474003781 -1.4858151607 0 -1.2148252717 -1.5838371643 1.1309780031 0 -3.0574810249 1.0360089224 -1.7275581678 0 -3.7735047381 0.5621515022 -0.633376453 0 4.6295132798 -0.8399915301 -1.5152053355 0 0.2110367544 1.693223043 0.0139558142 0 1.6302983552 2.132416587 -0.9534078736 0 1.2642285396 3.0219728653 1.8610308594 0 2.6684705619 3.3153908029 0.8088395313 0 3.2348724223 3.4198913138 3.2380054874 0 2.7063542541 1.7542896019 3.4428137487 0 -1.1658996882 1.0074765343 -2.7423162099 0 -3.7561304762 -0.6466325059 1.1420153507 0 3.8370696854 1.1581727711 -0.9351026567 0 5.2097258895 1.8827655074 3.2207775313 0 4.5195704064 0.9759529139 1.8695763718 0 5.0378427222 2.6519279678 1.6372026892 0 1.9317406423 -2.5717095595 -1.531403042 0 -3.5246115642 1.6980569452 -2.4459373019 0 5.6959173213 -0.728523552 -1.6361082339