Gaussian 16 GINC-PIMPOLLAR PAULAPLA Optimization triflumizole_E CONF372 octanol EM64L-G16RevC.01 22-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-2985514/Gau-26668.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2985514/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF372/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 CONF372 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 1.7299 1.3354 1.3378 1.3414 1.3958 1.4131 1.3959 1.3815 1.3694 1.2615 1.3895 1.2949 1.3743 1.5061 1.0956 1.1 1.5139 1.0992 1.0992 1.4001 1.3927 1.5213 1.0935 1.0937 1.3884 1.4984 1.3827 1.082 1.3837 1.081 1.3549 1.0751 1.0902 1.0919 1.092 1.0776 1.3849 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 38 113.2743 128.3721 125.0431 106.5483 122.9957 105.8587 117.0908 116.3179 126.5913 108.1607 111.9258 112.2994 109.0703 108.9569 106.3582 108.827 110.1542 110.4453 110.3127 110.191 106.9037 121.5808 119.4852 118.7681 111.6873 109.3179 109.2603 109.746 109.7985 106.91 120.3537 119.5269 120.118 121.0231 119.2602 119.7133 119.658 120.817 119.5249 105.3552 123.5944 131.0476 110.9221 111.6842 111.6278 107.3925 107.3798 107.6147 111.6428 121.8862 126.468 106.8923 106.7543 112.25 106.8005 112.0445 111.7394 119.4132 119.7944 120.7923 119.4619 119.7582 120.7797 110.5922 121.8588 127.5488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -174.9188 -54.7398 64.8128 -177.964 60.9832 -56.8808 166.6521 -13.4595 -10.8498 169.0386 -177.667 1.7776 0.1995 179.6441 178.1035 -2.4821 0.1465 179.5609 -179.9277 0.1968 -95.8361 88.9045 -0.4232 -179.8049 0.5568 -179.6081 -52.3603 -174.3117 69.9776 127.5159 5.5646 -110.1461 -178.6436 -56.9962 59.6822 -57.6881 63.9593 -179.3622 60.1175 -178.2352 -61.5567 -176.0622 4.3713 -0.7698 179.6637 176.0771 -3.2506 0.6841 -178.6437 -178.618 -58.8557 61.6735 59.9823 179.7446 -59.7262 -57.2551 62.5072 -176.9635 0.3704 -179.4899 179.9343 0.074 -178.5357 -58.2459 61.5676 1.8968 122.1866 -117.9999 -0.1948 179.9152 179.1299 -0.7601 179.9533 0.1324 -0.1846 179.9946 -0.4648 179.7119 -179.8513 0.3253 179.9581 -0.2216 -0.1531 179.6672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2138.5888812927 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= 9.16D-07 NBFU= 602 Berny optimization. local minimum Step number 34 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00333 0.00445 0.00507 0.00577 0.00708 0.01126 0.01344 0.01707 0.01970 0.02183 0.02250 0.02255 0.02273 0.02280 0.02300 0.02312 0.02379 0.02450 0.02473 0.02513 0.03244 0.03767 0.04650 0.04976 0.05385 0.05460 0.05550 0.05603 0.05654 0.06238 0.07245 0.07797 0.08360 0.10616 0.11193 0.11381 0.11492 0.12182 0.13656 0.14164 0.15484 0.15929 0.15962 0.16002 0.16006 0.16024 0.16032 0.16053 0.16078 0.20145 0.20807 0.21913 0.22350 0.22613 0.23038 0.23393 0.24091 0.24658 0.24825 0.24890 0.25048 0.25158 0.25419 0.25751 0.26819 0.29437 0.29680 0.30512 0.31006 0.31668 0.33333 0.33663 0.33716 0.33810 0.34237 0.34387 0.34409 0.34578 0.34607 0.34779 0.35454 0.35756 0.35796 0.36060 0.36176 0.36223 0.36530 0.37543 0.38091 0.43098 0.43860 0.44289 0.45684 0.45967 0.47243 0.47481 0.48037 0.48637 0.50072 0.50405 0.50621 0.53390 0.54136 0.56601 0.58108 0.66508 0.82385 -2.86440573e-10 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 3.33140 2.55537 2.56543 2.56965 2.67496 2.71060 2.66263 2.63427 2.60997 2.39963 2.64813 2.46956 2.62573 2.85908 2.06778 2.07985 2.86849 2.07726 2.07825 2.65976 2.64546 2.89145 2.06929 2.06961 2.63514 2.84132 2.62521 2.04721 2.62226 2.04336 2.57129 2.03164 2.06614 2.06928 2.06919 2.03609 2.62840 2.04637 2.03907 1.96473 2.22858 2.19545 1.85863 2.14478 1.84752 2.05049 2.02417 2.20853 1.89911 1.94025 1.94041 1.90541 1.89780 1.88018 1.89421 1.91056 1.90759 1.93421 1.93408 1.88305 2.11492 2.09573 2.06908 1.95036 1.89781 1.89726 1.92359 1.92354 1.86917 2.10656 2.08968 2.08684 2.11265 2.07579 2.09475 2.08137 2.10032 2.10149 1.84296 2.13890 2.30131 1.93479 1.94292 1.94250 1.87973 1.87977 1.88139 1.94675 2.12166 2.21466 1.85729 1.85712 1.96603 1.85401 1.96304 1.95812 2.08153 2.09786 2.10380 2.08105 2.08703 2.11510 1.92887 2.12286 2.23144 3.06795 -1.11628 0.97831 -3.13901 1.03108 -1.02786 2.87044 -0.27338 -0.23172 2.90764 -3.10403 0.04304 0.00421 -3.13191 3.11022 -0.04612 0.00117 3.12801 3.13707 -0.00203 -1.77272 1.45940 -0.00593 -3.13180 0.00875 -3.13786 -0.92523 -3.04559 1.19070 2.21389 0.09354 -1.95336 3.13496 -1.02104 1.00821 -1.04977 1.07742 3.10668 1.04023 -3.11577 -1.08651 -3.06716 0.09021 -0.01474 -3.14056 3.06630 -0.07152 0.01287 -3.12495 3.14032 -1.05082 1.04851 1.02804 3.12008 -1.06377 -1.03132 1.06072 -3.12313 0.00879 -3.13048 3.13463 -0.00464 3.12195 -1.06229 1.02676 -0.00405 2.09490 -2.09923 -0.00505 3.13558 3.13273 -0.00982 3.14016 -0.00068 -0.00375 3.13859 -0.00798 3.13902 3.12742 -0.00877 3.14114 -0.00120 0.00052 3.14135 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00004 0.00005 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00056 0.00034 0.00032 0.00184 0.00195 0.00192 0.00236 0.00190 0.00255 0.00209 -0.00003 0.00045 -0.00019 0.00029 -0.00000 -0.00001 0.00015 0.00014 0.00094 0.00146 -0.00225 -0.00215 -0.00004 -0.00004 -0.00008 -0.00003 -0.00203 -0.00178 -0.00197 -0.00254 -0.00229 -0.00248 0.00014 0.00011 0.00014 0.00000 -0.00003 -0.00001 0.00010 0.00007 0.00009 0.00020 -0.00032 0.00011 -0.00040 -0.00021 0.00002 -0.00010 0.00013 -0.00034 -0.00035 -0.00031 -0.00034 -0.00036 -0.00031 -0.00031 -0.00032 -0.00027 -0.00014 0.00009 0.00038 0.00061 -0.00153 -0.00165 -0.00160 -0.00204 -0.00216 -0.00211 0.00012 0.00018 -0.00011 -0.00005 0.00028 0.00016 0.00004 -0.00008 0.00017 0.00011 -0.00037 -0.00043 -0.00026 -0.00015 -0.00032 -0.00021 3.33143 2.55543 2.56545 2.56950 2.67505 2.71064 2.66258 2.63433 2.61006 2.39964 2.64809 2.46953 2.62576 2.85909 2.06778 2.07982 2.86845 2.07724 2.07824 2.65974 2.64549 2.89146 2.06929 2.06961 2.63514 2.84140 2.62523 2.04721 2.62228 2.04336 2.57129 2.03164 2.06616 2.06928 2.06920 2.03609 2.62843 2.04637 2.03907 1.96485 2.22861 2.19546 1.85859 2.14480 1.84752 2.05057 2.02415 2.20847 1.89877 1.94020 1.94045 1.90543 1.89814 1.88016 1.89413 1.91049 1.90762 1.93419 1.93417 1.88308 2.11470 2.09592 2.06911 1.95037 1.89783 1.89729 1.92355 1.92353 1.86916 2.10654 2.08965 2.08689 2.11263 2.07579 2.09476 2.08138 2.10034 2.10147 1.84297 2.13900 2.30119 1.93476 1.94295 1.94254 1.87972 1.87973 1.88138 1.94677 2.12170 2.21460 1.85733 1.85714 1.96596 1.85407 1.96286 1.95826 2.08152 2.09782 2.10385 2.08108 2.08700 2.11511 1.92888 2.12287 2.23143 3.06851 -1.11594 0.97863 -3.13717 1.03303 -1.02594 2.87281 -0.27148 -0.22917 2.90973 -3.10406 0.04348 0.00402 -3.13162 3.11022 -0.04614 0.00132 3.12815 3.13801 -0.00056 -1.77497 1.45725 -0.00597 -3.13184 0.00866 -3.13789 -0.92726 -3.04737 1.18873 2.21135 0.09124 -1.95584 3.13510 -1.02093 1.00835 -1.04977 1.07739 3.10667 1.04033 -3.11570 -1.08642 -3.06696 0.08989 -0.01463 -3.14096 3.06608 -0.07150 0.01276 -3.12483 3.13998 -1.05118 1.04820 1.02770 3.11973 -1.06408 -1.03163 1.06040 -3.12341 0.00865 -3.13039 3.13501 -0.00403 3.12042 -1.06393 1.02516 -0.00608 2.09274 -2.10134 -0.00493 3.13576 3.13262 -0.00988 3.14043 -0.00052 -0.00371 3.13852 -0.00781 3.13913 3.12705 -0.00920 3.14088 -0.00135 0.00019 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.005954 0.001222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919254e-07 Optimization completed on the basis of negligible forces. -- 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 1.7629 1.3522 1.3576 1.3598 1.4155 1.4344 1.409 1.394 1.3811 1.2698 1.4013 1.3068 1.3895 1.513 1.0942 1.1006 1.5179 1.0992 1.0998 1.4075 1.3999 1.5301 1.095 1.0952 1.3945 1.5036 1.3892 1.0833 1.3876 1.0813 1.3607 1.0751 1.0934 1.095 1.095 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 38 112.5707 127.6883 125.79 106.4918 122.887 105.8551 117.4844 115.9761 126.5393 108.8109 111.1679 111.1772 109.1718 108.7361 107.7264 108.5301 109.4671 109.2969 110.8219 110.8145 107.8907 121.1761 120.0764 118.5495 111.7474 108.7367 108.7047 110.2137 110.2108 107.0955 120.6969 119.73 119.567 121.0457 118.9338 120.0201 119.2536 120.3395 120.4067 105.5939 122.55 131.8552 110.8552 111.3212 111.2968 107.7006 107.7029 107.7956 111.5407 121.5622 126.8909 106.4147 106.4052 112.6451 106.227 112.4741 112.1922 119.2628 120.1984 120.5388 119.2354 119.5781 121.1865 110.5162 121.6309 127.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 175.7807 -63.9582 56.0529 -179.852 59.0765 -58.892 164.4643 -15.6637 -13.2765 166.5955 -177.8478 2.4658 0.2411 -179.4452 178.2027 -2.6427 0.0671 179.2216 179.7407 -0.1161 -101.5692 83.6174 -0.3398 -179.439 0.5011 -179.7863 -53.0119 -174.4995 68.222 126.8467 5.3592 -111.9193 179.6199 -58.5013 57.7664 -60.1472 61.7316 177.9994 59.6009 -178.5203 -62.2525 -175.7352 5.1687 -0.8446 -179.9406 175.6858 -4.098 0.7373 -179.0466 179.9272 -60.2077 60.0754 58.9024 178.7675 -60.9494 -59.0905 60.7746 -178.9423 0.5037 -179.3635 179.6013 -0.266 178.8745 -60.8645 58.8291 -0.2318 120.0292 -120.2773 -0.2894 179.6555 179.4921 -0.5629 179.9178 -0.039 -0.215 179.8282 -0.4572 179.8527 179.1878 -0.5023 179.9743 -0.069 0.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0392428986 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 5.156655 0.000000 6.063224 2.147393 0.000000 6.026468 2.148355 2.150912 0.000000 7.578819 5.211486 4.752227 3.119808 0.000000 8.054154 5.706703 4.198653 3.898436 2.802079 0.000000 5.897933 4.191246 2.861668 2.976484 3.416710 2.268002 0.000000 9.921079 7.139137 5.273396 5.519034 4.705788 2.204562 4.029365 0.000000 6.710750 4.783113 3.599060 3.060946 2.350981 1.395941 1.261473 3.538270 0.000000 6.643133 5.088704 4.493835 3.220904 1.395787 2.466036 2.474845 4.645589 1.506129 0.000000 7.882186 5.860291 5.836605 3.920571 1.413093 4.171486 4.640750 6.023573 3.647973 2.346009 0.000000 4.510547 3.644226 2.944592 2.966766 3.967914 3.583663 1.389541 5.418155 2.330510 2.916323 4.920731 0.000000 9.116673 6.452172 6.486056 4.523752 2.381048 4.946281 5.742133 6.441387 4.720896 3.658877 1.513881 6.144970 0.000000 3.986780 2.354521 2.353622 2.352300 4.374018 4.484418 2.434942 6.242576 3.270087 3.650933 5.173796 1.400129 6.238432 0.000000 3.983129 4.757352 4.250617 4.267638 4.801805 4.414362 2.403225 6.244648 3.188843 3.530840 5.585955 1.392709 6.963587 2.403520 0.000000 2.694761 2.701247 3.441122 3.412657 5.439206 5.809470 3.697629 7.606813 4.528575 4.680945 6.004260 2.419271 7.105938 1.388441 2.772161 0.000000 9.181868 6.846708 5.458861 4.869995 2.914251 1.381493 3.577569 2.243704 2.500289 2.947097 4.071773 4.813420 4.633078 5.716040 5.520796 7.007875 0.000000 9.739675 7.435631 7.772199 5.701423 3.738850 6.402277 7.067100 7.926204 6.081415 4.854944 2.511646 7.301359 1.521306 7.309235 7.995018 7.989013 6.033535 0.000000 8.641253 5.988471 4.125801 4.451021 4.038163 1.369374 2.764854 1.294945 2.453374 3.764794 5.434580 4.147600 6.056457 4.966745 5.032519 6.323939 2.204848 7.555705 0.000000 5.192278 1.335418 1.337804 1.341390 4.216214 4.415333 2.870355 5.930985 3.476476 3.945244 5.075967 2.504659 5.823000 1.498371 3.776643 2.502138 5.603246 6.967652 4.739013 0.000000 2.699752 4.942065 4.937490 4.933966 5.788363 5.752612 3.675196 7.604642 4.468335 4.587106 6.363287 2.415902 7.750756 2.779540 1.382733 2.407102 6.846303 8.621935 6.372313 4.277908 0.000000 1.729857 4.084878 4.602356 4.579052 6.054272 6.333169 4.168299 8.193042 5.003958 5.066356 6.542182 2.780694 7.806325 2.396626 2.389755 1.383733 7.487000 8.611113 6.915146 3.771379 1.384937 0.000000 10.222244 7.605990 5.976836 5.732972 4.146887 2.176123 4.399209 1.374304 3.543669 4.251884 5.306296 5.746076 5.653130 6.628617 6.492266 7.972638 1.354881 7.064695 2.130311 6.381839 7.855836 8.501445 0.000000 5.658831 4.582539 4.381757 3.004528 2.071391 3.373669 2.618051 5.573504 2.132392 1.095618 2.603797 2.490748 4.014908 3.029447 2.987101 3.839416 4.022459 5.019859 4.564307 3.565322 3.806920 4.161862 5.302151 0.000000 7.083192 6.128156 5.480738 4.316429 2.079248 2.813993 3.110360 4.875256 2.134176 1.099961 2.687092 3.554356 4.046099 4.493609 3.806913 5.417895 2.957446 5.097896 4.150590 4.972317 4.861921 5.565423 4.287464 1.757590 0.000000 7.099907 5.365130 5.708193 3.679989 2.067710 4.777406 4.736940 6.765792 3.969415 2.629929 1.099198 4.704339 2.157639 4.748990 5.311336 5.373163 4.924079 2.746475 6.018170 4.742167 5.877757 5.897201 6.188280 2.408451 3.092522 0.000000 8.227479 6.775009 6.666800 4.858472 2.071259 4.477809 5.069815 6.316630 4.012066 2.603360 1.099164 5.355695 2.156075 5.808556 5.792045 6.583987 4.176193 2.763805 5.813028 5.920667 6.569366 6.924100 5.444597 2.917460 2.470301 1.766069 0.000000 8.998535 5.789579 5.915610 3.956514 2.605135 5.002855 5.660760 6.401205 4.771247 3.932915 2.140752 6.047881 1.093494 5.941486 7.029015 6.825906 4.880604 2.152709 5.963605 5.291593 7.791730 7.691923 5.798061 4.216897 4.562694 2.507680 3.056503 0.000000 9.907145 7.123130 6.862771 5.083129 2.625396 4.746713 5.959516 5.961075 4.826678 3.926821 2.140159 6.577231 1.093681 6.825342 7.405026 7.816394 4.158612 2.153515 5.788768 6.380278 8.326900 8.503962 5.034348 4.530499 4.175512 3.057394 2.489223 1.757153 0.000000 4.836423 5.726062 4.963499 4.998307 4.978119 4.256293 2.619706 5.982736 3.214958 3.609598 5.798760 2.140908 7.214412 3.383770 1.082010 3.854085 5.237652 8.266919 4.874475 4.643044 2.136784 3.370690 6.164028 3.301684 3.599074 5.680506 5.835573 7.404454 7.531781 0.000000 2.824480 2.358805 3.701000 3.655119 6.034242 6.604601 4.582706 8.342303 5.367160 5.462643 6.496716 3.403870 7.455350 2.152731 3.853086 1.081029 7.791382 8.250985 7.074442 2.719080 3.380929 2.134868 8.733972 4.607115 6.275508 5.776339 7.170840 7.058203 8.238440 4.934999 0.000000 9.266164 7.189791 6.062666 5.123427 2.552948 2.169825 4.066496 3.297295 2.850047 2.722385 3.427957 5.125701 4.009620 6.015477 5.720007 7.220721 1.075149 5.290883 3.236686 5.987888 6.973577 7.629419 2.214686 3.808120 2.492059 4.369626 3.328867 4.473514 3.494967 5.421910 8.001747 0.000000 10.687552 8.044827 8.380703 6.345642 4.539700 7.067775 7.883558 8.387804 6.884377 5.764258 3.461407 8.191704 2.165068 8.141429 8.966938 8.854321 6.614473 1.090229 8.128871 7.650099 9.619789 9.559426 7.511139 5.996604 6.043237 3.755869 3.756254 2.499265 2.483060 9.251476 9.051985 5.911770 0.000000 10.044430 8.198446 8.451149 6.412668 4.079371 6.663892 7.406957 8.210776 6.360007 5.033990 2.775471 7.645659 2.175833 7.806808 8.185507 8.462131 6.164779 1.091930 7.890457 7.636817 8.813424 8.935424 7.229499 5.230845 5.040907 3.092884 2.576504 3.072569 2.528323 8.343120 8.813603 5.287551 1.758579 0.000000 9.178701 7.077672 7.706818 5.568660 4.079004 6.856777 7.184148 8.535861 6.332490 5.059271 2.796538 7.215685 2.175190 7.064946 7.873129 7.578313 6.678801 1.092005 8.023577 6.763038 8.338832 8.193472 7.781314 4.987561 5.390334 2.581089 3.155194 2.509029 3.072323 8.255303 7.740829 5.987942 1.758496 1.762513 0.000000 8.186098 5.502666 3.476478 4.303912 4.616448 2.143704 2.556177 2.120618 2.749967 4.214304 6.028552 3.827709 6.707782 4.538680 4.759525 5.861562 3.233107 8.205727 1.077627 4.299040 6.031012 6.489689 3.182886 4.816417 4.724125 6.461244 6.495814 6.501143 6.565302 4.713253 6.576486 4.220763 8.799639 8.611102 8.566795 0.000000 2.855254 5.996946 5.988987 5.986792 6.577439 6.501438 4.538592 8.322453 5.264662 5.310572 7.072013 3.391888 8.514225 3.861148 2.137329 3.389856 7.517644 9.310191 7.135605 5.359511 1.081630 2.149813 8.528195 4.553506 5.397488 6.588783 7.141397 8.647941 9.075322 2.456526 4.275576 7.589502 10.342344 9.401510 9.021692 6.827931 0.000000 11.263133 8.607148 6.999762 6.693899 4.892056 3.231052 5.468635 2.148732 4.569831 5.126277 5.903619 6.805275 6.076850 7.688962 7.511943 9.029565 2.186424 7.403162 3.154654 7.408964 8.875297 9.547835 1.078638 6.205965 5.050819 6.870499 5.948109 6.287115 5.302437 7.130667 9.783514 2.718643 7.747391 7.498333 8.222213 4.169886 9.513491 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3006508 0.1443612 0.1249769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.188128 0.000000 6.099566 2.170043 0.000000 6.097109 2.171700 2.173425 0.000000 7.634915 5.414997 5.005473 3.337189 0.000000 8.130708 5.790366 4.318666 3.931917 2.836844 0.000000 5.952905 4.222700 2.917671 2.961758 3.450180 2.291114 0.000000 10.033572 7.185543 5.352237 5.485584 4.735593 2.222781 4.085705 0.000000 6.772691 4.878458 3.730969 3.128279 2.381993 1.409001 1.269830 3.573537 0.000000 6.704455 5.262022 4.690377 3.412088 1.415526 2.478254 2.487808 4.670496 1.512961 0.000000 8.062904 6.288234 6.238160 4.352267 1.434388 4.171885 4.719667 5.998249 3.689270 2.370615 0.000000 4.553993 3.675833 2.995942 2.976279 3.995437 3.616175 1.401329 5.486151 2.347045 2.931766 5.028228 0.000000 9.233585 6.827133 6.873207 4.882164 2.396980 4.979895 5.813382 6.449893 4.770375 3.687075 1.517937 6.222318 0.000000 4.021829 2.378005 2.379969 2.377873 4.482666 4.537211 2.446793 6.298104 3.324380 3.748781 5.431275 1.407486 6.440052 0.000000 4.022424 4.790517 4.303288 4.287510 4.759746 4.438537 2.426881 6.336709 3.180395 3.473916 5.577883 1.399915 6.939702 2.413322 0.000000 2.724494 2.712519 3.451797 3.451755 5.534308 5.866634 3.719576 7.673162 4.582682 4.771249 6.263034 2.435035 7.299421 1.394454 2.788620 0.000000 9.254920 6.982830 5.627534 4.972010 2.958707 1.393996 3.603821 2.259930 2.515974 2.954108 4.015917 4.845264 4.648162 5.791050 5.519171 7.082438 0.000000 9.983152 7.992001 8.267347 6.197467 3.766999 6.408643 7.169928 7.882121 6.137467 4.891188 2.523176 7.440793 1.530091 7.625535 8.007442 8.322086 5.972320 0.000000 8.745422 6.009286 4.176287 4.388636 4.065295 1.381137 2.814764 1.306836 2.483738 3.789518 5.442009 4.208752 6.082295 5.006301 5.125019 6.376518 2.223481 7.560534 0.000000 5.224180 1.352245 1.357570 1.359803 4.413058 4.486696 2.882736 5.968303 3.562017 4.109414 5.458306 2.518068 6.155832 1.503563 3.793757 2.504865 5.723544 7.436154 4.749618 0.000000 2.731857 4.969861 4.978063 4.966367 5.759711 5.786403 3.702738 7.700313 4.475558 4.555644 6.389917 2.428076 7.743972 2.789445 1.389201 2.420534 6.857369 8.673939 6.465893 4.292980 0.000000 1.762899 4.100106 4.620962 4.615351 6.083081 6.376719 4.190259 8.272242 5.032868 5.095948 6.688555 2.791098 7.896390 2.400256 2.398637 1.387642 7.528062 8.811017 6.986395 3.776738 1.390889 0.000000 10.315657 7.714689 6.120698 5.783575 4.180469 2.194178 4.443742 1.389476 3.571001 4.265419 5.241608 5.798032 5.649315 6.701412 6.533943 8.049249 1.360670 6.974545 2.151893 6.476467 7.905610 8.562523 0.000000 5.720375 4.778342 4.584571 3.227514 2.078380 3.387649 2.630117 5.604183 2.138627 1.094223 2.680321 2.503829 4.056851 3.146994 2.906475 3.947511 4.029370 5.108483 4.594959 3.750462 3.756928 4.192239 5.318197 0.000000 7.178220 6.305608 5.657789 4.507326 2.083429 2.807053 3.130295 4.878977 2.137787 1.100609 2.622289 3.589174 4.021371 4.604302 3.773586 5.532624 2.919667 5.043251 4.165508 5.133233 4.858858 5.626706 4.263062 1.772575 0.000000 7.307957 5.956463 6.236546 4.268862 2.077676 4.811634 4.858345 6.797885 4.033693 2.623896 1.099239 4.852635 2.167648 5.100423 5.293622 5.719955 4.882505 2.783940 6.086148 5.263404 5.893281 6.078984 6.157063 2.460723 2.958705 0.000000 8.508120 7.198537 6.997681 5.258348 2.075944 4.352841 5.094254 6.126169 3.983470 2.620090 1.099761 5.459704 2.167950 6.076791 5.801364 6.893855 3.952207 2.779719 5.685192 6.276812 6.650458 7.142188 5.196225 3.048363 2.388470 1.777795 0.000000 8.993923 6.125470 6.344888 4.287753 2.619040 5.136951 5.759420 6.566338 4.861852 3.949632 2.138000 6.102481 1.095019 6.093960 6.972021 6.932603 5.030808 2.167505 6.110893 5.607137 7.717004 7.687847 5.961779 4.195266 4.536408 2.496254 3.061559 0.000000 9.983552 7.324021 7.081470 5.259910 2.612746 4.707055 5.952494 5.866848 4.815052 3.943475 2.137717 6.586955 1.095193 6.920391 7.358436 7.917302 4.136252 2.167598 5.707655 6.554273 8.302244 8.543587 4.965788 4.559181 4.187778 3.060917 2.499451 1.761702 0.000000 4.878708 5.760102 5.022755 5.007851 4.876002 4.260402 2.640716 6.083733 3.173128 3.482164 5.675100 2.144950 7.100590 3.393278 1.083335 3.871921 5.194721 8.148695 4.981365 4.660185 2.146947 3.383223 6.185652 3.146093 3.478722 5.518633 5.702724 7.284404 7.420696 0.000000 2.860797 2.349524 3.685041 3.690121 6.157870 6.659307 4.596288 8.389615 5.425015 5.577328 6.823310 3.415482 7.711059 2.153366 3.869909 1.081301 7.875455 8.684994 7.104883 2.708590 3.399224 2.147937 8.808970 4.747023 6.414551 6.222100 7.555455 7.214279 8.378374 4.953217 0.000000 9.303686 7.346629 6.245394 5.270511 2.593048 2.170656 4.065341 3.316310 2.841861 2.704544 3.331172 5.125040 4.016892 6.081468 5.659675 7.281769 1.075097 5.199411 3.250556 6.124937 6.928961 7.636180 2.226980 3.786296 2.416047 4.253881 3.057886 4.598370 3.527237 5.298547 8.085591 0.000000 10.873594 8.535790 8.843482 6.771826 4.565759 7.093805 7.976715 8.369405 6.942788 5.802024 3.474462 8.305495 2.174341 8.408560 8.964462 9.128273 6.600016 1.093356 8.145874 8.064400 9.643687 9.710364 7.466864 6.064962 6.012148 3.784868 3.782428 2.508917 2.510137 9.137298 9.415903 5.886047 0.000000 10.399378 8.767869 8.903831 6.906685 4.102730 6.583408 7.482321 8.028753 6.377749 5.075142 2.793305 7.799337 2.181427 8.152473 8.228534 8.859615 5.980594 1.095015 7.790893 8.103780 8.929311 9.216826 6.986666 5.368199 4.987101 3.152971 2.600078 3.084269 2.528531 8.234437 9.319308 5.079001 1.767062 0.000000 9.446954 7.789220 8.326548 6.194341 4.105539 6.897667 7.327532 8.554943 6.411924 5.078237 2.791887 7.391194 2.181089 7.459068 7.881284 7.986192 6.632704 1.094970 8.091493 7.354410 8.383303 8.424094 7.728964 5.059405 5.282587 2.603409 3.144555 2.529206 3.084164 8.109158 8.282150 5.875922 1.767052 1.769436 0.000000 8.301971 5.456767 3.442715 4.158218 4.631094 2.150878 2.613816 2.135234 2.778626 4.238686 6.056319 3.900227 6.733324 4.555197 4.894202 5.899537 3.250077 8.236202 1.077455 4.242826 6.161247 6.572963 3.205712 4.850302 4.751338 6.565798 6.407711 6.629698 6.466878 4.885240 6.576701 4.230404 8.827581 8.552705 8.676213 0.000000 2.874729 6.023413 6.032987 6.020114 6.516141 6.534475 4.572852 8.433856 5.265230 5.249940 7.031311 3.407805 8.447444 3.872337 2.148467 3.401094 7.514978 9.278069 7.246981 5.375868 1.082894 2.153574 8.575862 4.466805 5.362226 6.505388 7.160670 8.512419 9.017048 2.475908 4.292502 7.517156 10.289263 9.439215 8.953883 6.989243 0.000000 11.353742 8.727562 7.152605 6.758791 4.926777 3.250345 5.512305 2.160449 4.597115 5.139023 5.816589 6.855573 6.061266 7.765155 7.546517 9.108618 2.194901 7.273285 3.175143 7.513513 8.918049 9.606526 1.079031 6.219626 5.021119 6.809082 5.662612 6.456671 5.238910 7.141164 9.864049 2.740640 7.675156 7.191009 8.124658 4.192413 9.550952 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943733 0.1390637 0.1213677 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.9106807641 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 -0.0386301929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2121.7263702251 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 -0.0390628835 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.4287912457 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 -0.0388129726 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2117.4951366988 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 -0.0388294736 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.9100096764 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 -0.0388150940 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.3955108206 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 -0.0387930602 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.9469627322 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 -0.0387837214 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.6666597024 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 -0.0387900047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.4050179885 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 -0.0387880493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.9769987940 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 -0.0387842340 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 2132.7339212342 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 -0.0380176369 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 2102.8619903938 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 -0.0393528048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.5629056142 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 -0.0387822742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2108.8523294278 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 -0.0388040248 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2104.2567891152 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 -0.0385746426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2118.5423129675 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 -0.0389807635 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.6148565290 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 -0.0387847791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.5689298724 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 -0.0387825645 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.7766820536 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 -0.0387586056 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.8064303891 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 -0.0387407293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3548784765 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 -0.0387491038 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.2593992981 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 -0.0387483746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.5127087710 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 -0.0387547414 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.1773131794 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 -0.0387543706 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.1892790782 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 -0.0387511987 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.2750887746 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 -0.0387554741 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.2885998932 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 -0.0387558920 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3074284552 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 -0.0387594205 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3382096301 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 -0.0387595772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3909468610 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 -0.0387616733 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3855643737 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 -0.0387624994 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3070105714 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 -0.0387575025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.3847523080 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 -0.0387623685 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.73D-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 -1579.69916379332 -1579.89548030893 -0.196316515609 -1580.17426944603 -0.278789137104 -1580.19705952262 -0.022790076587 -1580.20924671193 -0.012187189315 -1580.20976407016 -0.000517358227 -1580.20982344969 -0.000059379534 -1580.20983105061 -0.000007600915 -1580.20983135721 -0.000000306602 -1580.20983143107 -0.000000073855 -1580.20983143571 -0.000000004642 -1580.20983143613 -0.000000000419 -1580.20983143627 -0.000000000146 -1580.20983143608 0.000000000188 -1580.20983143630 -0.000000000215 -1580.20983144 15 1.575502200923e+03 -7.993650317855e+03 2.699391418416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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. -3.04237855e-01 2.12305991e+00 -2.38743164e+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 -0.014030679 0.005185821 0.001872596 -0.008825822 -0.002191973 0.012982802 0.005093633 -0.015312452 -0.003545602 0.013463497 0.006536097 0.005584041 0.005532046 -0.005752410 0.004578010 -0.001849693 0.002201962 0.001047160 -0.003332273 -0.006994956 -0.002979275 0.008204876 -0.012669174 -0.003589612 0.000745401 0.005466281 0.000319595 -0.008261508 0.001542964 -0.007652454 0.000613771 0.009756616 0.005008021 -0.000906617 0.001016489 -0.000221545 0.001683816 -0.001369633 0.001219706 -0.001720321 0.000064619 -0.000515776 0.000366209 0.001119888 -0.004730105 -0.003160949 -0.000442605 0.004651215 0.006329633 0.009160003 -0.000543313 0.000550825 0.002926182 0.002100310 -0.012755371 -0.009283821 0.000920009 -0.007898157 0.007562497 -0.009028174 -0.000808366 0.002437644 -0.004738956 0.007242199 -0.002843432 -0.000414172 0.012495594 0.003890145 -0.001288133 0.000026199 -0.000915691 0.001139747 0.002447345 0.000554543 -0.000451909 -0.001400200 -0.001020366 0.000116994 0.000696006 -0.000410375 -0.001943685 -0.001035289 -0.001375797 -0.000151173 0.000515840 -0.000801869 -0.001318355 0.001136505 0.000033495 -0.000478897 0.000881065 -0.000795182 0.000865568 -0.001558377 0.000101311 0.000781093 0.001539161 -0.000325624 0.001667792 0.000612652 0.001381578 -0.001682230 -0.002044667 0.000301200 0.000512303 -0.000163925 0.000661137 0.000329789 -0.000987393 0.000663177 -0.000390601 0.000563334 -0.000058289 -0.000032786 0.015312452 0.004825435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21361826799 -1580.21363026024 -0.000011992244 -1580.21363026648 -0.000000006247 -1580.21363042279 -0.000000156303 -1580.21363042680 -0.000000004018 -1580.21363042757 -0.000000000767 -1580.21363042752 0.000000000055 -1580.21363042768 -0.000000000162 -1580.21363042780 -0.000000000117 -1580.21363042771 0.000000000083 -1580.21363043 10 1.574847785672e+03 -7.942797459503e+03 2.674392532996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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) PT100966.100S Wed Dec 22 21:11:31 2021 -1.07556368e-01 2.51534059e+00 -2.32863294e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2136304 1.812E-9 4.22E-6 -4.1626466,-0.573106,4.7357527,15.5098096,5.3664643,-5.331162 C01 [X(C15H15Cl1F3N3O1)] -0.2492789 3.3828441 -0.5052367 0.000000656 0.000005174 -0.000006150 -0.000004799 -0.000001387 -0.000007968 -0.000002728 -0.000002544 -0.000009494 -0.000005287 -0.000002808 -0.000004979 -0.000000610 -0.000004878 0.000003807 0.000000942 0.000002518 -0.000003626 0.000003090 0.000003888 -0.000006397 -0.000001356 0.000002189 -0.000004377 -0.000002144 -0.000000705 0.000001488 0.000002115 0.000004476 -0.000000920 0.000000807 -0.000002374 0.000004469 -0.000002157 0.000003198 -0.000002055 -0.000001219 -0.000005331 0.000006340 -0.000000030 0.000002295 -0.000005116 0.000002651 0.000004535 -0.000003095 -0.000002275 0.000002841 -0.000006035 0.000001313 -0.000002092 0.000000766 -0.000000265 -0.000007165 0.000009154 0.000002223 0.000001171 -0.000000300 -0.000000762 0.000003827 -0.000004189 0.000002799 0.000005650 -0.000004196 0.000002956 0.000003755 -0.000005727 0.000001128 0.000002370 0.000003498 0.000000356 0.000000900 0.000001260 0.000002246 0.000001237 0.000003965 0.000000008 -0.000002811 0.000005109 0.000000996 -0.000001818 0.000006989 -0.000002438 -0.000006784 0.000004299 -0.000001541 -0.000006000 0.000006125 0.000003754 0.000007002 -0.000001725 -0.000002065 0.000001164 -0.000007306 0.000001777 -0.000000025 0.000004059 -0.000002485 -0.000009087 0.000009166 -0.000000049 -0.000006433 0.000010664 -0.000001230 -0.000007135 0.000008456 -0.000000856 0.000002823 -0.000005209 0.000003456 0.000008287 -0.000002580 0.000001025 0.000000077 0.000001830 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-PIMPOLLAR PAULAPLA Optimization triflumizole_E CONF372 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 CONF372 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/CONF372/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 1.7629 1.3522 1.3576 1.3598 1.4155 1.4344 1.409 1.394 1.3811 1.2698 1.4013 1.3068 1.3895 1.513 1.0942 1.1006 1.5179 1.0992 1.0998 1.4075 1.3999 1.5301 1.095 1.0952 1.3945 1.5036 1.3892 1.0833 1.3876 1.0813 1.3607 1.0751 1.0934 1.095 1.095 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 38 112.5707 127.6883 125.79 106.4918 122.887 105.8551 117.4844 115.9761 126.5393 108.8109 111.1679 111.1772 109.1718 108.7361 107.7264 108.5301 109.4671 109.2969 110.8219 110.8145 107.8907 121.1761 120.0764 118.5495 111.7474 108.7367 108.7047 110.2137 110.2108 107.0955 120.6969 119.73 119.567 121.0457 118.9338 120.0201 119.2536 120.3395 120.4067 105.5939 122.55 131.8552 110.8552 111.3212 111.2968 107.7006 107.7029 107.7956 111.5407 121.5622 126.8909 106.4147 106.4052 112.6451 106.227 112.4741 112.1922 119.2628 120.1984 120.5388 119.2354 119.5781 121.1865 110.5162 121.6309 127.8522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 175.7807 -63.9582 56.0529 -179.852 59.0765 -58.892 164.4643 -15.6637 -13.2765 166.5955 -177.8478 2.4658 0.2411 -179.4452 178.2027 -2.6427 0.0671 179.2216 179.7407 -0.1161 -101.5692 83.6174 -0.3398 -179.439 0.5011 -179.7863 -53.0119 -174.4995 68.222 126.8467 5.3592 -111.9193 179.6199 -58.5013 57.7664 -60.1472 61.7316 177.9994 59.6009 -178.5203 -62.2525 -175.7352 5.1687 -0.8446 -179.9406 175.6858 -4.098 0.7373 -179.0466 179.9272 -60.2077 60.0754 58.9024 178.7675 -60.9494 -59.0905 60.7746 -178.9423 0.5037 -179.3635 179.6013 -0.266 178.8745 -60.8645 58.8291 -0.2318 120.0292 -120.2773 -0.2894 179.6555 179.4921 -0.5629 179.9178 -0.039 -0.215 179.8282 -0.4572 179.8527 179.1878 -0.5023 179.9743 -0.069 0.0296 179.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00285 0.00304 0.00368 0.00423 0.00579 0.00643 0.00722 0.01053 0.01229 0.01555 0.01656 0.01790 0.01941 0.02044 0.02252 0.02563 0.02632 0.02698 0.02769 0.03047 0.03156 0.03622 0.03860 0.04523 0.04535 0.04837 0.05040 0.05405 0.05915 0.05933 0.06241 0.06818 0.07496 0.10067 0.10393 0.10399 0.10621 0.10740 0.11372 0.11406 0.11577 0.11969 0.12086 0.12180 0.12502 0.13586 0.13772 0.14089 0.15537 0.15945 0.16540 0.18089 0.18251 0.18956 0.19370 0.19524 0.20356 0.21567 0.22425 0.22868 0.23164 0.23354 0.23636 0.23880 0.23918 0.24537 0.25395 0.27104 0.28615 0.28865 0.30076 0.31146 0.31338 0.31529 0.31603 0.32172 0.32323 0.32529 0.32863 0.33090 0.33163 0.33529 0.34063 0.34484 0.35289 0.35896 0.36092 0.36416 0.36839 0.37339 0.37669 0.38174 0.39226 0.39324 0.39812 0.41672 0.42371 0.44654 0.45410 0.46512 0.46691 0.47437 0.48154 0.50379 0.51022 0.58132 0.76163 Angle between quadratic step and forces= 69.93 degrees. 1 2 0.00009215 0.00000001 0.00000000 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 3.33140 2.55537 2.56543 2.56965 2.67496 2.71060 2.66263 2.63427 2.60997 2.39963 2.64813 2.46956 2.62573 2.85908 2.06778 2.07985 2.86849 2.07726 2.07825 2.65976 2.64546 2.89145 2.06929 2.06961 2.63514 2.84132 2.62521 2.04721 2.62226 2.04336 2.57129 2.03164 2.06614 2.06928 2.06919 2.03609 2.62840 2.04637 2.03907 1.96473 2.22858 2.19545 1.85863 2.14478 1.84752 2.05049 2.02417 2.20853 1.89911 1.94025 1.94041 1.90541 1.89780 1.88018 1.89421 1.91056 1.90759 1.93421 1.93408 1.88305 2.11492 2.09573 2.06908 1.95036 1.89781 1.89726 1.92359 1.92354 1.86917 2.10656 2.08968 2.08684 2.11265 2.07579 2.09475 2.08137 2.10032 2.10149 1.84296 2.13890 2.30131 1.93479 1.94292 1.94250 1.87973 1.87977 1.88139 1.94675 2.12166 2.21466 1.85729 1.85712 1.96603 1.85401 1.96304 1.95812 2.08153 2.09786 2.10380 2.08105 2.08703 2.11510 1.92887 2.12286 2.23144 3.06795 -1.11628 0.97831 -3.13901 1.03108 -1.02786 2.87044 -0.27338 -0.23172 2.90764 -3.10403 0.04304 0.00421 -3.13191 3.11022 -0.04612 0.00117 3.12801 3.13707 -0.00203 -1.77272 1.45940 -0.00593 -3.13180 0.00875 -3.13786 -0.92523 -3.04559 1.19070 2.21389 0.09354 -1.95336 3.13496 -1.02104 1.00821 -1.04977 1.07742 3.10668 1.04023 -3.11577 -1.08651 -3.06716 0.09021 -0.01474 -3.14056 3.06630 -0.07152 0.01287 -3.12495 3.14032 -1.05082 1.04851 1.02804 3.12008 -1.06377 -1.03132 1.06072 -3.12313 0.00879 -3.13048 3.13463 -0.00464 3.12195 -1.06229 1.02676 -0.00405 2.09490 -2.09923 -0.00505 3.13558 3.13273 -0.00982 3.14016 -0.00068 -0.00375 3.13859 -0.00798 3.13902 3.12742 -0.00877 3.14114 -0.00120 0.00052 3.14135 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00007 -0.00006 0.00010 0.00010 0.00010 0.00003 0.00006 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00012 0.00011 0.00002 -0.00000 -0.00002 0.00000 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00002 0.00002 3.33140 2.55537 2.56545 2.56964 2.67496 2.71060 2.66263 2.63427 2.60997 2.39963 2.64814 2.46956 2.62573 2.85908 2.06778 2.07985 2.86849 2.07726 2.07825 2.65976 2.64545 2.89145 2.06929 2.06961 2.63514 2.84132 2.62521 2.04721 2.62226 2.04336 2.57129 2.03164 2.06614 2.06928 2.06919 2.03609 2.62840 2.04637 2.03907 1.96472 2.22859 2.19545 1.85863 2.14478 1.84752 2.05049 2.02416 2.20853 1.89910 1.94025 1.94041 1.90541 1.89780 1.88018 1.89421 1.91056 1.90759 1.93421 1.93408 1.88305 2.11494 2.09571 2.06908 1.95036 1.89782 1.89725 1.92359 1.92354 1.86917 2.10656 2.08969 2.08684 2.11264 2.07578 2.09475 2.08137 2.10032 2.10150 1.84296 2.13890 2.30130 1.93479 1.94292 1.94249 1.87973 1.87977 1.88139 1.94675 2.12165 2.21467 1.85728 1.85713 1.96603 1.85401 1.96304 1.95813 2.08153 2.09787 2.10379 2.08105 2.08703 2.11511 1.92887 2.12286 2.23145 3.06788 -1.11635 0.97825 -3.13891 1.03118 -1.02776 2.87047 -0.27333 -0.23174 2.90765 -3.10406 0.04301 0.00422 -3.13189 3.11024 -0.04608 0.00115 3.12801 3.13706 -0.00206 -1.77260 1.45951 -0.00590 -3.13180 0.00873 -3.13786 -0.92530 -3.04565 1.19063 2.21386 0.09350 -1.95340 3.13495 -1.02105 1.00821 -1.04978 1.07741 3.10667 1.04022 -3.11578 -1.08652 -3.06714 0.09022 -0.01472 -3.14054 3.06629 -0.07154 0.01286 -3.12498 3.14031 -1.05083 1.04850 1.02802 3.12007 -1.06379 -1.03134 1.06070 -3.12315 0.00878 -3.13050 3.13463 -0.00465 3.12197 -1.06227 1.02678 -0.00403 2.09491 -2.09923 -0.00506 3.13556 3.13273 -0.00983 3.14016 -0.00069 -0.00376 3.13859 -0.00797 3.13901 3.12741 -0.00879 3.14116 -0.00119 0.00054 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000390 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.270159e-10 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 1.7629 1.3522 1.3576 1.3598 1.4155 1.4344 1.409 1.394 1.3811 1.2698 1.4013 1.3068 1.3895 1.513 1.0942 1.1006 1.5179 1.0992 1.0998 1.4075 1.3999 1.5301 1.095 1.0952 1.3945 1.5036 1.3892 1.0833 1.3876 1.0813 1.3607 1.0751 1.0934 1.095 1.095 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 38 112.5707 127.6883 125.79 106.4918 122.887 105.8551 117.4844 115.9761 126.5393 108.8109 111.1679 111.1772 109.1718 108.7361 107.7264 108.5301 109.4671 109.2969 110.8219 110.8145 107.8907 121.1761 120.0764 118.5495 111.7474 108.7367 108.7047 110.2137 110.2108 107.0955 120.6969 119.73 119.567 121.0457 118.9338 120.0201 119.2536 120.3395 120.4067 105.5939 122.55 131.8552 110.8552 111.3212 111.2968 107.7006 107.7029 107.7956 111.5407 121.5622 126.8909 106.4147 106.4052 112.6451 106.227 112.4741 112.1922 119.2628 120.1984 120.5388 119.2354 119.5781 121.1865 110.5162 121.6309 127.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 175.7807 -63.9582 56.0529 -179.852 59.0765 -58.892 164.4643 -15.6637 -13.2765 166.5955 -177.8478 2.4658 0.2411 -179.4452 178.2027 -2.6427 0.0671 179.2216 179.7407 -0.1161 -101.5692 83.6174 -0.3398 -179.439 0.5011 -179.7863 -53.0119 -174.4995 68.222 126.8467 5.3592 -111.9193 179.6199 -58.5013 57.7664 -60.1472 61.7316 177.9994 59.6009 -178.5203 -62.2525 -175.7352 5.1687 -0.8446 -179.9406 175.6858 -4.098 0.7373 -179.0466 179.9272 -60.2077 60.0754 58.9024 178.7675 -60.9494 -59.0905 60.7746 -178.9423 0.5037 -179.3635 179.6013 -0.266 178.8745 -60.8645 58.8291 -0.2318 120.0292 -120.2773 -0.2894 179.6555 179.4921 -0.5629 179.9178 -0.039 -0.215 179.8282 -0.4572 179.8527 179.1878 -0.5023 179.9743 -0.069 0.0296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2113.3847523080 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 -0.0387623685 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.188128 0.000000 6.099566 2.170043 0.000000 6.097109 2.171700 2.173425 0.000000 7.634915 5.414997 5.005473 3.337189 0.000000 8.130708 5.790366 4.318666 3.931917 2.836844 0.000000 5.952905 4.222700 2.917671 2.961758 3.450180 2.291114 0.000000 10.033572 7.185543 5.352237 5.485584 4.735593 2.222781 4.085705 0.000000 6.772691 4.878458 3.730969 3.128279 2.381993 1.409001 1.269830 3.573537 0.000000 6.704455 5.262022 4.690377 3.412088 1.415526 2.478254 2.487808 4.670496 1.512961 0.000000 8.062904 6.288234 6.238160 4.352267 1.434388 4.171885 4.719667 5.998249 3.689270 2.370615 0.000000 4.553993 3.675833 2.995942 2.976279 3.995437 3.616175 1.401329 5.486151 2.347045 2.931766 5.028228 0.000000 9.233585 6.827133 6.873207 4.882164 2.396980 4.979895 5.813382 6.449893 4.770375 3.687075 1.517937 6.222318 0.000000 4.021829 2.378005 2.379969 2.377873 4.482666 4.537211 2.446793 6.298104 3.324380 3.748781 5.431275 1.407486 6.440052 0.000000 4.022424 4.790517 4.303288 4.287510 4.759746 4.438537 2.426881 6.336709 3.180395 3.473916 5.577883 1.399915 6.939702 2.413322 0.000000 2.724494 2.712519 3.451797 3.451755 5.534308 5.866634 3.719576 7.673162 4.582682 4.771249 6.263034 2.435035 7.299421 1.394454 2.788620 0.000000 9.254920 6.982830 5.627534 4.972010 2.958707 1.393996 3.603821 2.259930 2.515974 2.954108 4.015917 4.845264 4.648162 5.791050 5.519171 7.082438 0.000000 9.983152 7.992001 8.267347 6.197467 3.766999 6.408643 7.169928 7.882121 6.137467 4.891188 2.523176 7.440793 1.530091 7.625535 8.007442 8.322086 5.972320 0.000000 8.745422 6.009286 4.176287 4.388636 4.065295 1.381137 2.814764 1.306836 2.483738 3.789518 5.442009 4.208752 6.082295 5.006301 5.125019 6.376518 2.223481 7.560534 0.000000 5.224180 1.352245 1.357570 1.359803 4.413058 4.486696 2.882736 5.968303 3.562017 4.109414 5.458306 2.518068 6.155832 1.503563 3.793757 2.504865 5.723544 7.436154 4.749618 0.000000 2.731857 4.969861 4.978063 4.966367 5.759711 5.786403 3.702738 7.700313 4.475558 4.555644 6.389917 2.428076 7.743972 2.789445 1.389201 2.420534 6.857369 8.673939 6.465893 4.292980 0.000000 1.762899 4.100106 4.620962 4.615351 6.083081 6.376719 4.190259 8.272242 5.032868 5.095948 6.688555 2.791098 7.896390 2.400256 2.398637 1.387642 7.528062 8.811017 6.986395 3.776738 1.390889 0.000000 10.315657 7.714689 6.120698 5.783575 4.180469 2.194178 4.443742 1.389476 3.571001 4.265419 5.241608 5.798032 5.649315 6.701412 6.533943 8.049249 1.360670 6.974545 2.151893 6.476467 7.905610 8.562523 0.000000 5.720375 4.778342 4.584571 3.227514 2.078380 3.387649 2.630117 5.604183 2.138627 1.094223 2.680321 2.503829 4.056851 3.146994 2.906475 3.947511 4.029370 5.108483 4.594959 3.750462 3.756928 4.192239 5.318197 0.000000 7.178220 6.305608 5.657789 4.507326 2.083429 2.807053 3.130295 4.878977 2.137787 1.100609 2.622289 3.589174 4.021371 4.604302 3.773586 5.532624 2.919667 5.043251 4.165508 5.133233 4.858858 5.626706 4.263062 1.772575 0.000000 7.307957 5.956463 6.236546 4.268862 2.077676 4.811634 4.858345 6.797885 4.033693 2.623896 1.099239 4.852635 2.167648 5.100423 5.293622 5.719955 4.882505 2.783940 6.086148 5.263404 5.893281 6.078984 6.157063 2.460723 2.958705 0.000000 8.508120 7.198537 6.997681 5.258348 2.075944 4.352841 5.094254 6.126169 3.983470 2.620090 1.099761 5.459704 2.167950 6.076791 5.801364 6.893855 3.952207 2.779719 5.685192 6.276812 6.650458 7.142188 5.196225 3.048363 2.388470 1.777795 0.000000 8.993923 6.125470 6.344888 4.287753 2.619040 5.136951 5.759420 6.566338 4.861852 3.949632 2.138000 6.102481 1.095019 6.093960 6.972021 6.932603 5.030808 2.167505 6.110893 5.607137 7.717004 7.687847 5.961779 4.195266 4.536408 2.496254 3.061559 0.000000 9.983552 7.324021 7.081470 5.259910 2.612746 4.707055 5.952494 5.866848 4.815052 3.943475 2.137717 6.586955 1.095193 6.920391 7.358436 7.917302 4.136252 2.167598 5.707655 6.554273 8.302244 8.543587 4.965788 4.559181 4.187778 3.060917 2.499451 1.761702 0.000000 4.878708 5.760102 5.022755 5.007851 4.876002 4.260402 2.640716 6.083733 3.173128 3.482164 5.675100 2.144950 7.100590 3.393278 1.083335 3.871921 5.194721 8.148695 4.981365 4.660185 2.146947 3.383223 6.185652 3.146093 3.478722 5.518633 5.702724 7.284404 7.420696 0.000000 2.860797 2.349524 3.685041 3.690121 6.157870 6.659307 4.596288 8.389615 5.425015 5.577328 6.823310 3.415482 7.711059 2.153366 3.869909 1.081301 7.875455 8.684994 7.104883 2.708590 3.399224 2.147937 8.808970 4.747023 6.414551 6.222100 7.555455 7.214279 8.378374 4.953217 0.000000 9.303686 7.346629 6.245394 5.270511 2.593048 2.170656 4.065341 3.316310 2.841861 2.704544 3.331172 5.125040 4.016892 6.081468 5.659675 7.281769 1.075097 5.199411 3.250556 6.124937 6.928961 7.636180 2.226980 3.786296 2.416047 4.253881 3.057886 4.598370 3.527237 5.298547 8.085591 0.000000 10.873594 8.535790 8.843482 6.771826 4.565759 7.093805 7.976715 8.369405 6.942788 5.802024 3.474462 8.305495 2.174341 8.408560 8.964462 9.128273 6.600016 1.093356 8.145874 8.064400 9.643687 9.710364 7.466864 6.064962 6.012148 3.784868 3.782428 2.508917 2.510137 9.137298 9.415903 5.886047 0.000000 10.399378 8.767869 8.903831 6.906685 4.102730 6.583408 7.482321 8.028753 6.377749 5.075142 2.793305 7.799337 2.181427 8.152473 8.228534 8.859615 5.980594 1.095015 7.790893 8.103780 8.929311 9.216826 6.986666 5.368199 4.987101 3.152971 2.600078 3.084269 2.528531 8.234437 9.319308 5.079001 1.767062 0.000000 9.446954 7.789220 8.326548 6.194341 4.105539 6.897667 7.327532 8.554943 6.411924 5.078237 2.791887 7.391194 2.181089 7.459068 7.881284 7.986192 6.632704 1.094970 8.091493 7.354410 8.383303 8.424094 7.728964 5.059405 5.282587 2.603409 3.144555 2.529206 3.084164 8.109158 8.282150 5.875922 1.767052 1.769436 0.000000 8.301971 5.456767 3.442715 4.158218 4.631094 2.150878 2.613816 2.135234 2.778626 4.238686 6.056319 3.900227 6.733324 4.555197 4.894202 5.899537 3.250077 8.236202 1.077455 4.242826 6.161247 6.572963 3.205712 4.850302 4.751338 6.565798 6.407711 6.629698 6.466878 4.885240 6.576701 4.230404 8.827581 8.552705 8.676213 0.000000 2.874729 6.023413 6.032987 6.020114 6.516141 6.534475 4.572852 8.433856 5.265230 5.249940 7.031311 3.407805 8.447444 3.872337 2.148467 3.401094 7.514978 9.278069 7.246981 5.375868 1.082894 2.153574 8.575862 4.466805 5.362226 6.505388 7.160670 8.512419 9.017048 2.475908 4.292502 7.517156 10.289263 9.439215 8.953883 6.989243 0.000000 11.353742 8.727562 7.152605 6.758791 4.926777 3.250345 5.512305 2.160449 4.597115 5.139023 5.816589 6.855573 6.061266 7.765155 7.546517 9.108618 2.194901 7.273285 3.175143 7.513513 8.918049 9.606526 1.079031 6.219626 5.021119 6.809082 5.662612 6.456671 5.238910 7.141164 9.864049 2.740640 7.675156 7.191009 8.124658 4.192413 9.550952 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943733 0.1390637 0.1213677 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.73D-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 -1580.21363042748 -1580.21363043 1 1.574847786091e+03 -7.942797456694e+03 2.674392529768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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= 11324620800 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= 770000000 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= 2.79D+02 6.24D+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= 3.58D+01 1.07D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.94D-01 5.35D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.13D-03 5.68D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.09D-06 1.97D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.33D-08 1.29D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.11D-11 5.06D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.98D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.731 -46.071 251.727 2.176 -9.943 249.148 389.937 -47.973 276.757 -1.028 -13.491 289.225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34366S Wed Dec 22 22:23:13 2021 -1.07556252e-01 2.51534060e+00 -2.32863326e+00 3.76731079e+02 -4.60709237e+01 2.51727296e+02 2.17592958e+00 -9.94280905e+00 2.49147624e+02 -4.6103 -0.0016 -0.0013 -0.0006 9.4369 14.5840 18.3463 25.2612 35.9787 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 17.2726 24.9976 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-0.000004885 0.000003808 0.000000925 0.000002523 -0.000003623 0.000003082 0.000003863 -0.000006411 -0.000001357 0.000002201 -0.000004374 -0.000002106 -0.000000673 0.000001503 0.000002107 0.000004471 -0.000000930 0.000000807 -0.000002365 0.000004472 -0.000002176 0.000003217 -0.000002050 -0.000001218 -0.000005332 0.000006341 -0.000000031 0.000002292 -0.000005118 0.000002641 0.000004540 -0.000003101 -0.000002287 0.000002852 -0.000006041 0.000001328 -0.000002088 0.000000766 -0.000000266 -0.000007165 0.000009153 0.000002240 0.000001155 -0.000000307 -0.000000767 0.000003811 -0.000004188 0.000002790 0.000005646 -0.000004187 0.000002983 0.000003746 -0.000005736 0.000001119 0.000002357 0.000003498 0.000000354 0.000000900 0.000001262 0.000002247 0.000001236 0.000003965 0.000000007 -0.000002812 0.000005109 0.000000997 -0.000001819 0.000006988 -0.000002439 -0.000006784 0.000004299 -0.000001541 -0.000006000 0.000006125 0.000003755 0.000007001 -0.000001723 -0.000002065 0.000001163 -0.000007304 0.000001776 -0.000000024 0.000004059 -0.000002485 -0.000009087 0.000009166 -0.000000049 -0.000006433 0.000010664 -0.000001230 -0.000007135 0.000008457 -0.000000861 0.000002821 -0.000005209 0.000003458 0.000008284 -0.000002577 0.000001020 0.000000078 0.000001831 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 22-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/CONF37 #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 CONF372 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 2113.3847523080 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 -0.0387623685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.188128 0.000000 6.099566 2.170043 0.000000 6.097109 2.171700 2.173425 0.000000 7.634915 5.414997 5.005473 3.337189 0.000000 8.130708 5.790366 4.318666 3.931917 2.836844 0.000000 5.952905 4.222700 2.917671 2.961758 3.450180 2.291114 0.000000 10.033572 7.185543 5.352237 5.485584 4.735593 2.222781 4.085705 0.000000 6.772691 4.878458 3.730969 3.128279 2.381993 1.409001 1.269830 3.573537 0.000000 6.704455 5.262022 4.690377 3.412088 1.415526 2.478254 2.487808 4.670496 1.512961 0.000000 8.062904 6.288234 6.238160 4.352267 1.434388 4.171885 4.719667 5.998249 3.689270 2.370615 0.000000 4.553993 3.675833 2.995942 2.976279 3.995437 3.616175 1.401329 5.486151 2.347045 2.931766 5.028228 0.000000 9.233585 6.827133 6.873207 4.882164 2.396980 4.979895 5.813382 6.449893 4.770375 3.687075 1.517937 6.222318 0.000000 4.021829 2.378005 2.379969 2.377873 4.482666 4.537211 2.446793 6.298104 3.324380 3.748781 5.431275 1.407486 6.440052 0.000000 4.022424 4.790517 4.303288 4.287510 4.759746 4.438537 2.426881 6.336709 3.180395 3.473916 5.577883 1.399915 6.939702 2.413322 0.000000 2.724494 2.712519 3.451797 3.451755 5.534308 5.866634 3.719576 7.673162 4.582682 4.771249 6.263034 2.435035 7.299421 1.394454 2.788620 0.000000 9.254920 6.982830 5.627534 4.972010 2.958707 1.393996 3.603821 2.259930 2.515974 2.954108 4.015917 4.845264 4.648162 5.791050 5.519171 7.082438 0.000000 9.983152 7.992001 8.267347 6.197467 3.766999 6.408643 7.169928 7.882121 6.137467 4.891188 2.523176 7.440793 1.530091 7.625535 8.007442 8.322086 5.972320 0.000000 8.745422 6.009286 4.176287 4.388636 4.065295 1.381137 2.814764 1.306836 2.483738 3.789518 5.442009 4.208752 6.082295 5.006301 5.125019 6.376518 2.223481 7.560534 0.000000 5.224180 1.352245 1.357570 1.359803 4.413058 4.486696 2.882736 5.968303 3.562017 4.109414 5.458306 2.518068 6.155832 1.503563 3.793757 2.504865 5.723544 7.436154 4.749618 0.000000 2.731857 4.969861 4.978063 4.966367 5.759711 5.786403 3.702738 7.700313 4.475558 4.555644 6.389917 2.428076 7.743972 2.789445 1.389201 2.420534 6.857369 8.673939 6.465893 4.292980 0.000000 1.762899 4.100106 4.620962 4.615351 6.083081 6.376719 4.190259 8.272242 5.032868 5.095948 6.688555 2.791098 7.896390 2.400256 2.398637 1.387642 7.528062 8.811017 6.986395 3.776738 1.390889 0.000000 10.315657 7.714689 6.120698 5.783575 4.180469 2.194178 4.443742 1.389476 3.571001 4.265419 5.241608 5.798032 5.649315 6.701412 6.533943 8.049249 1.360670 6.974545 2.151893 6.476467 7.905610 8.562523 0.000000 5.720375 4.778342 4.584571 3.227514 2.078380 3.387649 2.630117 5.604183 2.138627 1.094223 2.680321 2.503829 4.056851 3.146994 2.906475 3.947511 4.029370 5.108483 4.594959 3.750462 3.756928 4.192239 5.318197 0.000000 7.178220 6.305608 5.657789 4.507326 2.083429 2.807053 3.130295 4.878977 2.137787 1.100609 2.622289 3.589174 4.021371 4.604302 3.773586 5.532624 2.919667 5.043251 4.165508 5.133233 4.858858 5.626706 4.263062 1.772575 0.000000 7.307957 5.956463 6.236546 4.268862 2.077676 4.811634 4.858345 6.797885 4.033693 2.623896 1.099239 4.852635 2.167648 5.100423 5.293622 5.719955 4.882505 2.783940 6.086148 5.263404 5.893281 6.078984 6.157063 2.460723 2.958705 0.000000 8.508120 7.198537 6.997681 5.258348 2.075944 4.352841 5.094254 6.126169 3.983470 2.620090 1.099761 5.459704 2.167950 6.076791 5.801364 6.893855 3.952207 2.779719 5.685192 6.276812 6.650458 7.142188 5.196225 3.048363 2.388470 1.777795 0.000000 8.993923 6.125470 6.344888 4.287753 2.619040 5.136951 5.759420 6.566338 4.861852 3.949632 2.138000 6.102481 1.095019 6.093960 6.972021 6.932603 5.030808 2.167505 6.110893 5.607137 7.717004 7.687847 5.961779 4.195266 4.536408 2.496254 3.061559 0.000000 9.983552 7.324021 7.081470 5.259910 2.612746 4.707055 5.952494 5.866848 4.815052 3.943475 2.137717 6.586955 1.095193 6.920391 7.358436 7.917302 4.136252 2.167598 5.707655 6.554273 8.302244 8.543587 4.965788 4.559181 4.187778 3.060917 2.499451 1.761702 0.000000 4.878708 5.760102 5.022755 5.007851 4.876002 4.260402 2.640716 6.083733 3.173128 3.482164 5.675100 2.144950 7.100590 3.393278 1.083335 3.871921 5.194721 8.148695 4.981365 4.660185 2.146947 3.383223 6.185652 3.146093 3.478722 5.518633 5.702724 7.284404 7.420696 0.000000 2.860797 2.349524 3.685041 3.690121 6.157870 6.659307 4.596288 8.389615 5.425015 5.577328 6.823310 3.415482 7.711059 2.153366 3.869909 1.081301 7.875455 8.684994 7.104883 2.708590 3.399224 2.147937 8.808970 4.747023 6.414551 6.222100 7.555455 7.214279 8.378374 4.953217 0.000000 9.303686 7.346629 6.245394 5.270511 2.593048 2.170656 4.065341 3.316310 2.841861 2.704544 3.331172 5.125040 4.016892 6.081468 5.659675 7.281769 1.075097 5.199411 3.250556 6.124937 6.928961 7.636180 2.226980 3.786296 2.416047 4.253881 3.057886 4.598370 3.527237 5.298547 8.085591 0.000000 10.873594 8.535790 8.843482 6.771826 4.565759 7.093805 7.976715 8.369405 6.942788 5.802024 3.474462 8.305495 2.174341 8.408560 8.964462 9.128273 6.600016 1.093356 8.145874 8.064400 9.643687 9.710364 7.466864 6.064962 6.012148 3.784868 3.782428 2.508917 2.510137 9.137298 9.415903 5.886047 0.000000 10.399378 8.767869 8.903831 6.906685 4.102730 6.583408 7.482321 8.028753 6.377749 5.075142 2.793305 7.799337 2.181427 8.152473 8.228534 8.859615 5.980594 1.095015 7.790893 8.103780 8.929311 9.216826 6.986666 5.368199 4.987101 3.152971 2.600078 3.084269 2.528531 8.234437 9.319308 5.079001 1.767062 0.000000 9.446954 7.789220 8.326548 6.194341 4.105539 6.897667 7.327532 8.554943 6.411924 5.078237 2.791887 7.391194 2.181089 7.459068 7.881284 7.986192 6.632704 1.094970 8.091493 7.354410 8.383303 8.424094 7.728964 5.059405 5.282587 2.603409 3.144555 2.529206 3.084164 8.109158 8.282150 5.875922 1.767052 1.769436 0.000000 8.301971 5.456767 3.442715 4.158218 4.631094 2.150878 2.613816 2.135234 2.778626 4.238686 6.056319 3.900227 6.733324 4.555197 4.894202 5.899537 3.250077 8.236202 1.077455 4.242826 6.161247 6.572963 3.205712 4.850302 4.751338 6.565798 6.407711 6.629698 6.466878 4.885240 6.576701 4.230404 8.827581 8.552705 8.676213 0.000000 2.874729 6.023413 6.032987 6.020114 6.516141 6.534475 4.572852 8.433856 5.265230 5.249940 7.031311 3.407805 8.447444 3.872337 2.148467 3.401094 7.514978 9.278069 7.246981 5.375868 1.082894 2.153574 8.575862 4.466805 5.362226 6.505388 7.160670 8.512419 9.017048 2.475908 4.292502 7.517156 10.289263 9.439215 8.953883 6.989243 0.000000 11.353742 8.727562 7.152605 6.758791 4.926777 3.250345 5.512305 2.160449 4.597115 5.139023 5.816589 6.855573 6.061266 7.765155 7.546517 9.108618 2.194901 7.273285 3.175143 7.513513 8.918049 9.606526 1.079031 6.219626 5.021119 6.809082 5.662612 6.456671 5.238910 7.141164 9.864049 2.740640 7.675156 7.191009 8.124658 4.192413 9.550952 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943733 0.1390637 0.1213677 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.73D-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 -1580.21363042773 -1580.21363042762 0.000000000109 -1580.21363043 2 1.574847785787e+03 -7.942797455256e+03 2.674392528634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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. PT505.400S Wed Dec 22 22:24:18 2021 GINC-PIMPOLLAR PAULAPLA 22-Dec-2021 0 Wavefunction triflumizole_E CONF372 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2136304 RMSD=2.004e-09 Dipole=-0.2492789,3.3828441,-0.5052367 Quadrupole=-4.1626451,-0.5731067,4.7357517,15.5098086,5.3664641,-5.331162 PG=C01[X(C15H15Cl1F3N3O1)] 0 -5.3815066212 1.123606782 -0.3467804217 0 -2.0221871783 -1.8377030716 2.2728166429 0 -0.8373682745 -2.8000716868 0.7303707866 0 -0.0755397036 -1.0340981592 1.7426611768 0 2.1808978886 1.1929152745 0.7006766905 0 2.4557681388 -0.8390540939 -1.2597389959 0 0.1654229433 -0.8597262421 -1.2041241919 0 3.8774667113 -2.4663651397 -1.7806868227 0 1.2295873686 -0.2052263568 -0.9768502602 0 1.3220594498 1.2002714648 -0.4245145982 0 2.4034339021 2.5065456234 1.2320163673 0 -1.1134253644 -0.3416388627 -0.9594728013 0 3.3340585699 2.3927777448 2.4258036317 0 -1.8434046896 -0.7132498628 0.1851025936 0 -1.7328925922 0.4765254828 -1.9116431469 0 -3.1489432027 -0.2613878194 0.3745516401 0 3.7126211405 -0.2482932371 -1.3803546459 0 3.6295692525 3.7597110467 3.0465644063 0 2.6289427662 -2.1850459546 -1.5163606732 0 -1.2035055228 -1.5901664354 1.2254140474 0 -3.0339714131 0.9283810075 -1.73025651 0 -3.730223925 0.5544125034 -0.5857251385 0 4.5626806062 -1.2599737331 -1.7048933562 0 0.3199424261 1.5468862943 -0.1544318937 0 1.705527108 1.8654799331 -1.2130517361 0 1.4419051253 2.950125844 1.5270179893 0 2.8445125621 3.1441541902 0.4520292122 0 2.8748457359 1.7314804028 3.1680140309 0 4.2647949579 1.9153939707 2.101332626 0 -1.1821742142 0.7535401672 -2.8024775217 0 -3.7008597445 -0.5421135568 1.261001815 0 3.8752599017 0.8027271525 -1.223067249 0 4.2994072165 3.660756024 3.9050233739 0 4.1095806761 4.4292110998 2.3251655021 0 2.7118855474 4.2452477087 3.3945157092 0 1.8045167983 -2.87756075 -1.4756944027 0 -3.4979105401 1.565305964 -2.4730529736 0 5.6249358116 -1.2002449367 -1.8847665805 Gaussian 16 22-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/CONF37 #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 CONF372 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 2113.3847523080 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 -0.0387623685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.188128 0.000000 6.099566 2.170043 0.000000 6.097109 2.171700 2.173425 0.000000 7.634915 5.414997 5.005473 3.337189 0.000000 8.130708 5.790366 4.318666 3.931917 2.836844 0.000000 5.952905 4.222700 2.917671 2.961758 3.450180 2.291114 0.000000 10.033572 7.185543 5.352237 5.485584 4.735593 2.222781 4.085705 0.000000 6.772691 4.878458 3.730969 3.128279 2.381993 1.409001 1.269830 3.573537 0.000000 6.704455 5.262022 4.690377 3.412088 1.415526 2.478254 2.487808 4.670496 1.512961 0.000000 8.062904 6.288234 6.238160 4.352267 1.434388 4.171885 4.719667 5.998249 3.689270 2.370615 0.000000 4.553993 3.675833 2.995942 2.976279 3.995437 3.616175 1.401329 5.486151 2.347045 2.931766 5.028228 0.000000 9.233585 6.827133 6.873207 4.882164 2.396980 4.979895 5.813382 6.449893 4.770375 3.687075 1.517937 6.222318 0.000000 4.021829 2.378005 2.379969 2.377873 4.482666 4.537211 2.446793 6.298104 3.324380 3.748781 5.431275 1.407486 6.440052 0.000000 4.022424 4.790517 4.303288 4.287510 4.759746 4.438537 2.426881 6.336709 3.180395 3.473916 5.577883 1.399915 6.939702 2.413322 0.000000 2.724494 2.712519 3.451797 3.451755 5.534308 5.866634 3.719576 7.673162 4.582682 4.771249 6.263034 2.435035 7.299421 1.394454 2.788620 0.000000 9.254920 6.982830 5.627534 4.972010 2.958707 1.393996 3.603821 2.259930 2.515974 2.954108 4.015917 4.845264 4.648162 5.791050 5.519171 7.082438 0.000000 9.983152 7.992001 8.267347 6.197467 3.766999 6.408643 7.169928 7.882121 6.137467 4.891188 2.523176 7.440793 1.530091 7.625535 8.007442 8.322086 5.972320 0.000000 8.745422 6.009286 4.176287 4.388636 4.065295 1.381137 2.814764 1.306836 2.483738 3.789518 5.442009 4.208752 6.082295 5.006301 5.125019 6.376518 2.223481 7.560534 0.000000 5.224180 1.352245 1.357570 1.359803 4.413058 4.486696 2.882736 5.968303 3.562017 4.109414 5.458306 2.518068 6.155832 1.503563 3.793757 2.504865 5.723544 7.436154 4.749618 0.000000 2.731857 4.969861 4.978063 4.966367 5.759711 5.786403 3.702738 7.700313 4.475558 4.555644 6.389917 2.428076 7.743972 2.789445 1.389201 2.420534 6.857369 8.673939 6.465893 4.292980 0.000000 1.762899 4.100106 4.620962 4.615351 6.083081 6.376719 4.190259 8.272242 5.032868 5.095948 6.688555 2.791098 7.896390 2.400256 2.398637 1.387642 7.528062 8.811017 6.986395 3.776738 1.390889 0.000000 10.315657 7.714689 6.120698 5.783575 4.180469 2.194178 4.443742 1.389476 3.571001 4.265419 5.241608 5.798032 5.649315 6.701412 6.533943 8.049249 1.360670 6.974545 2.151893 6.476467 7.905610 8.562523 0.000000 5.720375 4.778342 4.584571 3.227514 2.078380 3.387649 2.630117 5.604183 2.138627 1.094223 2.680321 2.503829 4.056851 3.146994 2.906475 3.947511 4.029370 5.108483 4.594959 3.750462 3.756928 4.192239 5.318197 0.000000 7.178220 6.305608 5.657789 4.507326 2.083429 2.807053 3.130295 4.878977 2.137787 1.100609 2.622289 3.589174 4.021371 4.604302 3.773586 5.532624 2.919667 5.043251 4.165508 5.133233 4.858858 5.626706 4.263062 1.772575 0.000000 7.307957 5.956463 6.236546 4.268862 2.077676 4.811634 4.858345 6.797885 4.033693 2.623896 1.099239 4.852635 2.167648 5.100423 5.293622 5.719955 4.882505 2.783940 6.086148 5.263404 5.893281 6.078984 6.157063 2.460723 2.958705 0.000000 8.508120 7.198537 6.997681 5.258348 2.075944 4.352841 5.094254 6.126169 3.983470 2.620090 1.099761 5.459704 2.167950 6.076791 5.801364 6.893855 3.952207 2.779719 5.685192 6.276812 6.650458 7.142188 5.196225 3.048363 2.388470 1.777795 0.000000 8.993923 6.125470 6.344888 4.287753 2.619040 5.136951 5.759420 6.566338 4.861852 3.949632 2.138000 6.102481 1.095019 6.093960 6.972021 6.932603 5.030808 2.167505 6.110893 5.607137 7.717004 7.687847 5.961779 4.195266 4.536408 2.496254 3.061559 0.000000 9.983552 7.324021 7.081470 5.259910 2.612746 4.707055 5.952494 5.866848 4.815052 3.943475 2.137717 6.586955 1.095193 6.920391 7.358436 7.917302 4.136252 2.167598 5.707655 6.554273 8.302244 8.543587 4.965788 4.559181 4.187778 3.060917 2.499451 1.761702 0.000000 4.878708 5.760102 5.022755 5.007851 4.876002 4.260402 2.640716 6.083733 3.173128 3.482164 5.675100 2.144950 7.100590 3.393278 1.083335 3.871921 5.194721 8.148695 4.981365 4.660185 2.146947 3.383223 6.185652 3.146093 3.478722 5.518633 5.702724 7.284404 7.420696 0.000000 2.860797 2.349524 3.685041 3.690121 6.157870 6.659307 4.596288 8.389615 5.425015 5.577328 6.823310 3.415482 7.711059 2.153366 3.869909 1.081301 7.875455 8.684994 7.104883 2.708590 3.399224 2.147937 8.808970 4.747023 6.414551 6.222100 7.555455 7.214279 8.378374 4.953217 0.000000 9.303686 7.346629 6.245394 5.270511 2.593048 2.170656 4.065341 3.316310 2.841861 2.704544 3.331172 5.125040 4.016892 6.081468 5.659675 7.281769 1.075097 5.199411 3.250556 6.124937 6.928961 7.636180 2.226980 3.786296 2.416047 4.253881 3.057886 4.598370 3.527237 5.298547 8.085591 0.000000 10.873594 8.535790 8.843482 6.771826 4.565759 7.093805 7.976715 8.369405 6.942788 5.802024 3.474462 8.305495 2.174341 8.408560 8.964462 9.128273 6.600016 1.093356 8.145874 8.064400 9.643687 9.710364 7.466864 6.064962 6.012148 3.784868 3.782428 2.508917 2.510137 9.137298 9.415903 5.886047 0.000000 10.399378 8.767869 8.903831 6.906685 4.102730 6.583408 7.482321 8.028753 6.377749 5.075142 2.793305 7.799337 2.181427 8.152473 8.228534 8.859615 5.980594 1.095015 7.790893 8.103780 8.929311 9.216826 6.986666 5.368199 4.987101 3.152971 2.600078 3.084269 2.528531 8.234437 9.319308 5.079001 1.767062 0.000000 9.446954 7.789220 8.326548 6.194341 4.105539 6.897667 7.327532 8.554943 6.411924 5.078237 2.791887 7.391194 2.181089 7.459068 7.881284 7.986192 6.632704 1.094970 8.091493 7.354410 8.383303 8.424094 7.728964 5.059405 5.282587 2.603409 3.144555 2.529206 3.084164 8.109158 8.282150 5.875922 1.767052 1.769436 0.000000 8.301971 5.456767 3.442715 4.158218 4.631094 2.150878 2.613816 2.135234 2.778626 4.238686 6.056319 3.900227 6.733324 4.555197 4.894202 5.899537 3.250077 8.236202 1.077455 4.242826 6.161247 6.572963 3.205712 4.850302 4.751338 6.565798 6.407711 6.629698 6.466878 4.885240 6.576701 4.230404 8.827581 8.552705 8.676213 0.000000 2.874729 6.023413 6.032987 6.020114 6.516141 6.534475 4.572852 8.433856 5.265230 5.249940 7.031311 3.407805 8.447444 3.872337 2.148467 3.401094 7.514978 9.278069 7.246981 5.375868 1.082894 2.153574 8.575862 4.466805 5.362226 6.505388 7.160670 8.512419 9.017048 2.475908 4.292502 7.517156 10.289263 9.439215 8.953883 6.989243 0.000000 11.353742 8.727562 7.152605 6.758791 4.926777 3.250345 5.512305 2.160449 4.597115 5.139023 5.816589 6.855573 6.061266 7.765155 7.546517 9.108618 2.194901 7.273285 3.175143 7.513513 8.918049 9.606526 1.079031 6.219626 5.021119 6.809082 5.662612 6.456671 5.238910 7.141164 9.864049 2.740640 7.675156 7.191009 8.124658 4.192413 9.550952 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943733 0.1390637 0.1213677 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.73D-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 -1580.21363042773 -1580.21363043 1 1.574847785498e+03 -7.942797457902e+03 2.674392531569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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 4.0612 305.29 0.0489 0.000 88 90 -0.22704 89 90 0.64173 89 91 -0.11947 -1580.06438249 2 Singlet-A 4.3647 284.06 0.0370 0.000 88 90 0.64768 88 91 -0.11631 89 90 0.24294 3 Singlet-A 4.6559 266.30 0.0534 0.000 86 92 -0.19624 88 91 -0.25111 89 91 0.60285 4 Singlet-A 4.9641 249.76 0.0055 0.000 87 90 0.11721 88 90 0.10126 88 91 0.62265 89 91 0.27302 5 Singlet-A 4.9961 248.16 0.0504 0.000 87 90 0.67054 87 91 -0.14101 6 Singlet-A 5.1598 240.29 0.4668 0.000 85 90 0.19107 86 90 0.19113 89 92 0.62466 7 Singlet-A 5.2863 234.54 0.0499 0.000 86 90 -0.10309 88 92 0.66447 89 92 0.16157 8 Singlet-A 5.3630 231.18 0.0012 0.000 84 90 0.63730 84 91 -0.22874 85 90 0.13599 9 Singlet-A 5.5023 225.33 0.2601 0.000 85 90 -0.45380 86 90 0.50914 86 91 -0.12271 10 Singlet-A 5.5986 221.45 0.0129 0.000 84 90 -0.13331 85 90 0.43020 85 91 0.10139 86 90 0.37051 86 91 -0.20544 87 91 -0.16207 88 92 0.14043 89 92 -0.18515 PT14299.700S Wed Dec 22 22:54:10 2021 GINC-PIMPOLLAR PAULAPLA 22-Dec-2021 0 Electronic spectrum triflumizole_E CONF372 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2136304 RMSD=3.687e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3815066212 1.123606782 -0.3467804217 0 -2.0221871783 -1.8377030716 2.2728166429 0 -0.8373682745 -2.8000716868 0.7303707866 0 -0.0755397036 -1.0340981592 1.7426611768 0 2.1808978886 1.1929152745 0.7006766905 0 2.4557681388 -0.8390540939 -1.2597389959 0 0.1654229433 -0.8597262421 -1.2041241919 0 3.8774667113 -2.4663651397 -1.7806868227 0 1.2295873686 -0.2052263568 -0.9768502602 0 1.3220594498 1.2002714648 -0.4245145982 0 2.4034339021 2.5065456234 1.2320163673 0 -1.1134253644 -0.3416388627 -0.9594728013 0 3.3340585699 2.3927777448 2.4258036317 0 -1.8434046896 -0.7132498628 0.1851025936 0 -1.7328925922 0.4765254828 -1.9116431469 0 -3.1489432027 -0.2613878194 0.3745516401 0 3.7126211405 -0.2482932371 -1.3803546459 0 3.6295692525 3.7597110467 3.0465644063 0 2.6289427662 -2.1850459546 -1.5163606732 0 -1.2035055228 -1.5901664354 1.2254140474 0 -3.0339714131 0.9283810075 -1.73025651 0 -3.730223925 0.5544125034 -0.5857251385 0 4.5626806062 -1.2599737331 -1.7048933562 0 0.3199424261 1.5468862943 -0.1544318937 0 1.705527108 1.8654799331 -1.2130517361 0 1.4419051253 2.950125844 1.5270179893 0 2.8445125621 3.1441541902 0.4520292122 0 2.8748457359 1.7314804028 3.1680140309 0 4.2647949579 1.9153939707 2.101332626 0 -1.1821742142 0.7535401672 -2.8024775217 0 -3.7008597445 -0.5421135568 1.261001815 0 3.8752599017 0.8027271525 -1.223067249 0 4.2994072165 3.660756024 3.9050233739 0 4.1095806761 4.4292110998 2.3251655021 0 2.7118855474 4.2452477087 3.3945157092 0 1.8045167983 -2.87756075 -1.4756944027 0 -3.4979105401 1.565305964 -2.4730529736 0 5.6249358116 -1.2002449367 -1.8847665805 Gaussian 16 22-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/CONF37 #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 CONF372 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 2113.3847523080 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 -0.0387623685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.188128 0.000000 6.099566 2.170043 0.000000 6.097109 2.171700 2.173425 0.000000 7.634915 5.414997 5.005473 3.337189 0.000000 8.130708 5.790366 4.318666 3.931917 2.836844 0.000000 5.952905 4.222700 2.917671 2.961758 3.450180 2.291114 0.000000 10.033572 7.185543 5.352237 5.485584 4.735593 2.222781 4.085705 0.000000 6.772691 4.878458 3.730969 3.128279 2.381993 1.409001 1.269830 3.573537 0.000000 6.704455 5.262022 4.690377 3.412088 1.415526 2.478254 2.487808 4.670496 1.512961 0.000000 8.062904 6.288234 6.238160 4.352267 1.434388 4.171885 4.719667 5.998249 3.689270 2.370615 0.000000 4.553993 3.675833 2.995942 2.976279 3.995437 3.616175 1.401329 5.486151 2.347045 2.931766 5.028228 0.000000 9.233585 6.827133 6.873207 4.882164 2.396980 4.979895 5.813382 6.449893 4.770375 3.687075 1.517937 6.222318 0.000000 4.021829 2.378005 2.379969 2.377873 4.482666 4.537211 2.446793 6.298104 3.324380 3.748781 5.431275 1.407486 6.440052 0.000000 4.022424 4.790517 4.303288 4.287510 4.759746 4.438537 2.426881 6.336709 3.180395 3.473916 5.577883 1.399915 6.939702 2.413322 0.000000 2.724494 2.712519 3.451797 3.451755 5.534308 5.866634 3.719576 7.673162 4.582682 4.771249 6.263034 2.435035 7.299421 1.394454 2.788620 0.000000 9.254920 6.982830 5.627534 4.972010 2.958707 1.393996 3.603821 2.259930 2.515974 2.954108 4.015917 4.845264 4.648162 5.791050 5.519171 7.082438 0.000000 9.983152 7.992001 8.267347 6.197467 3.766999 6.408643 7.169928 7.882121 6.137467 4.891188 2.523176 7.440793 1.530091 7.625535 8.007442 8.322086 5.972320 0.000000 8.745422 6.009286 4.176287 4.388636 4.065295 1.381137 2.814764 1.306836 2.483738 3.789518 5.442009 4.208752 6.082295 5.006301 5.125019 6.376518 2.223481 7.560534 0.000000 5.224180 1.352245 1.357570 1.359803 4.413058 4.486696 2.882736 5.968303 3.562017 4.109414 5.458306 2.518068 6.155832 1.503563 3.793757 2.504865 5.723544 7.436154 4.749618 0.000000 2.731857 4.969861 4.978063 4.966367 5.759711 5.786403 3.702738 7.700313 4.475558 4.555644 6.389917 2.428076 7.743972 2.789445 1.389201 2.420534 6.857369 8.673939 6.465893 4.292980 0.000000 1.762899 4.100106 4.620962 4.615351 6.083081 6.376719 4.190259 8.272242 5.032868 5.095948 6.688555 2.791098 7.896390 2.400256 2.398637 1.387642 7.528062 8.811017 6.986395 3.776738 1.390889 0.000000 10.315657 7.714689 6.120698 5.783575 4.180469 2.194178 4.443742 1.389476 3.571001 4.265419 5.241608 5.798032 5.649315 6.701412 6.533943 8.049249 1.360670 6.974545 2.151893 6.476467 7.905610 8.562523 0.000000 5.720375 4.778342 4.584571 3.227514 2.078380 3.387649 2.630117 5.604183 2.138627 1.094223 2.680321 2.503829 4.056851 3.146994 2.906475 3.947511 4.029370 5.108483 4.594959 3.750462 3.756928 4.192239 5.318197 0.000000 7.178220 6.305608 5.657789 4.507326 2.083429 2.807053 3.130295 4.878977 2.137787 1.100609 2.622289 3.589174 4.021371 4.604302 3.773586 5.532624 2.919667 5.043251 4.165508 5.133233 4.858858 5.626706 4.263062 1.772575 0.000000 7.307957 5.956463 6.236546 4.268862 2.077676 4.811634 4.858345 6.797885 4.033693 2.623896 1.099239 4.852635 2.167648 5.100423 5.293622 5.719955 4.882505 2.783940 6.086148 5.263404 5.893281 6.078984 6.157063 2.460723 2.958705 0.000000 8.508120 7.198537 6.997681 5.258348 2.075944 4.352841 5.094254 6.126169 3.983470 2.620090 1.099761 5.459704 2.167950 6.076791 5.801364 6.893855 3.952207 2.779719 5.685192 6.276812 6.650458 7.142188 5.196225 3.048363 2.388470 1.777795 0.000000 8.993923 6.125470 6.344888 4.287753 2.619040 5.136951 5.759420 6.566338 4.861852 3.949632 2.138000 6.102481 1.095019 6.093960 6.972021 6.932603 5.030808 2.167505 6.110893 5.607137 7.717004 7.687847 5.961779 4.195266 4.536408 2.496254 3.061559 0.000000 9.983552 7.324021 7.081470 5.259910 2.612746 4.707055 5.952494 5.866848 4.815052 3.943475 2.137717 6.586955 1.095193 6.920391 7.358436 7.917302 4.136252 2.167598 5.707655 6.554273 8.302244 8.543587 4.965788 4.559181 4.187778 3.060917 2.499451 1.761702 0.000000 4.878708 5.760102 5.022755 5.007851 4.876002 4.260402 2.640716 6.083733 3.173128 3.482164 5.675100 2.144950 7.100590 3.393278 1.083335 3.871921 5.194721 8.148695 4.981365 4.660185 2.146947 3.383223 6.185652 3.146093 3.478722 5.518633 5.702724 7.284404 7.420696 0.000000 2.860797 2.349524 3.685041 3.690121 6.157870 6.659307 4.596288 8.389615 5.425015 5.577328 6.823310 3.415482 7.711059 2.153366 3.869909 1.081301 7.875455 8.684994 7.104883 2.708590 3.399224 2.147937 8.808970 4.747023 6.414551 6.222100 7.555455 7.214279 8.378374 4.953217 0.000000 9.303686 7.346629 6.245394 5.270511 2.593048 2.170656 4.065341 3.316310 2.841861 2.704544 3.331172 5.125040 4.016892 6.081468 5.659675 7.281769 1.075097 5.199411 3.250556 6.124937 6.928961 7.636180 2.226980 3.786296 2.416047 4.253881 3.057886 4.598370 3.527237 5.298547 8.085591 0.000000 10.873594 8.535790 8.843482 6.771826 4.565759 7.093805 7.976715 8.369405 6.942788 5.802024 3.474462 8.305495 2.174341 8.408560 8.964462 9.128273 6.600016 1.093356 8.145874 8.064400 9.643687 9.710364 7.466864 6.064962 6.012148 3.784868 3.782428 2.508917 2.510137 9.137298 9.415903 5.886047 0.000000 10.399378 8.767869 8.903831 6.906685 4.102730 6.583408 7.482321 8.028753 6.377749 5.075142 2.793305 7.799337 2.181427 8.152473 8.228534 8.859615 5.980594 1.095015 7.790893 8.103780 8.929311 9.216826 6.986666 5.368199 4.987101 3.152971 2.600078 3.084269 2.528531 8.234437 9.319308 5.079001 1.767062 0.000000 9.446954 7.789220 8.326548 6.194341 4.105539 6.897667 7.327532 8.554943 6.411924 5.078237 2.791887 7.391194 2.181089 7.459068 7.881284 7.986192 6.632704 1.094970 8.091493 7.354410 8.383303 8.424094 7.728964 5.059405 5.282587 2.603409 3.144555 2.529206 3.084164 8.109158 8.282150 5.875922 1.767052 1.769436 0.000000 8.301971 5.456767 3.442715 4.158218 4.631094 2.150878 2.613816 2.135234 2.778626 4.238686 6.056319 3.900227 6.733324 4.555197 4.894202 5.899537 3.250077 8.236202 1.077455 4.242826 6.161247 6.572963 3.205712 4.850302 4.751338 6.565798 6.407711 6.629698 6.466878 4.885240 6.576701 4.230404 8.827581 8.552705 8.676213 0.000000 2.874729 6.023413 6.032987 6.020114 6.516141 6.534475 4.572852 8.433856 5.265230 5.249940 7.031311 3.407805 8.447444 3.872337 2.148467 3.401094 7.514978 9.278069 7.246981 5.375868 1.082894 2.153574 8.575862 4.466805 5.362226 6.505388 7.160670 8.512419 9.017048 2.475908 4.292502 7.517156 10.289263 9.439215 8.953883 6.989243 0.000000 11.353742 8.727562 7.152605 6.758791 4.926777 3.250345 5.512305 2.160449 4.597115 5.139023 5.816589 6.855573 6.061266 7.765155 7.546517 9.108618 2.194901 7.273285 3.175143 7.513513 8.918049 9.606526 1.079031 6.219626 5.021119 6.809082 5.662612 6.456671 5.238910 7.141164 9.864049 2.740640 7.675156 7.191009 8.124658 4.192413 9.550952 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943733 0.1390637 0.1213677 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1040 RedAO= T EigKep= 1.03D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.57D-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 1142 1144 1144 1149 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21783623009 -1580.25583345061 -0.037997220514 -1580.29399334226 -0.038159891651 -1580.29455313331 -0.000559791054 -1580.29459484697 -0.000041713661 -1580.29459815864 -0.000003311670 -1580.29459933368 -0.000001175040 -1580.29459937583 -0.000000042142 -1580.29459938361 -0.000000007786 -1580.29459938393 -0.000000000323 -1580.29459938385 0.000000000089 -1580.29459938388 -0.000000000032 -1580.29459938376 0.000000000123 -1580.29459938 13 1.574462301059e+03 -7.942949488167e+03 2.674849077316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321825393 LenY= 11320436531 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. PT15564.900S Wed Dec 22 23:26:40 2021 GINC-PIMPOLLAR PAULAPLA 22-Dec-2021 0 Single Point triflumizole_E CONF372 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2945994 RMSD=1.365e-09 Dipole=-0.180128,3.2625686,-0.4721754 Quadrupole=-4.4130382,-0.4263068,4.839345,15.2951597,5.3278402,-5.1645348 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3815066212 1.123606782 -0.3467804217 0 -2.0221871783 -1.8377030716 2.2728166429 0 -0.8373682745 -2.8000716868 0.7303707866 0 -0.0755397036 -1.0340981592 1.7426611768 0 2.1808978886 1.1929152745 0.7006766905 0 2.4557681388 -0.8390540939 -1.2597389959 0 0.1654229433 -0.8597262421 -1.2041241919 0 3.8774667113 -2.4663651397 -1.7806868227 0 1.2295873686 -0.2052263568 -0.9768502602 0 1.3220594498 1.2002714648 -0.4245145982 0 2.4034339021 2.5065456234 1.2320163673 0 -1.1134253644 -0.3416388627 -0.9594728013 0 3.3340585699 2.3927777448 2.4258036317 0 -1.8434046896 -0.7132498628 0.1851025936 0 -1.7328925922 0.4765254828 -1.9116431469 0 -3.1489432027 -0.2613878194 0.3745516401 0 3.7126211405 -0.2482932371 -1.3803546459 0 3.6295692525 3.7597110467 3.0465644063 0 2.6289427662 -2.1850459546 -1.5163606732 0 -1.2035055228 -1.5901664354 1.2254140474 0 -3.0339714131 0.9283810075 -1.73025651 0 -3.730223925 0.5544125034 -0.5857251385 0 4.5626806062 -1.2599737331 -1.7048933562 0 0.3199424261 1.5468862943 -0.1544318937 0 1.705527108 1.8654799331 -1.2130517361 0 1.4419051253 2.950125844 1.5270179893 0 2.8445125621 3.1441541902 0.4520292122 0 2.8748457359 1.7314804028 3.1680140309 0 4.2647949579 1.9153939707 2.101332626 0 -1.1821742142 0.7535401672 -2.8024775217 0 -3.7008597445 -0.5421135568 1.261001815 0 3.8752599017 0.8027271525 -1.223067249 0 4.2994072165 3.660756024 3.9050233739 0 4.1095806761 4.4292110998 2.3251655021 0 2.7118855474 4.2452477087 3.3945157092 0 1.8045167983 -2.87756075 -1.4756944027 0 -3.4979105401 1.565305964 -2.4730529736 0 5.6249358116 -1.2002449367 -1.8847665805