Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization triflumizole_E CONF49 water EM64L-G16RevC.01 13-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=Water) 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-2950877/Gau-13753.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950877/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF49/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF49 water 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 1.7318 1.3388 1.3444 1.3361 1.3874 1.4132 1.3997 1.3804 1.3682 1.2605 1.3875 1.2967 1.376 1.508 1.0973 1.099 1.5133 1.0982 1.0982 1.3989 1.3934 1.521 1.0928 1.0931 1.3897 1.495 1.3799 1.0814 1.381 1.0808 1.3536 1.0749 1.0914 1.0914 1.0898 1.0774 1.3864 1.0814 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 114.6133 126.1732 127.3195 106.4808 126.3016 105.4892 116.8812 114.4158 128.6975 109.2772 111.4224 112.5446 109.1211 107.8027 106.5437 108.7983 110.491 110.208 110.2001 110.1351 107.002 121.2903 119.7728 118.5688 111.2194 109.4631 109.2815 109.7679 110.195 106.8094 120.4691 119.7563 119.7638 121.082 119.2501 119.6608 119.6351 120.8059 119.5589 105.3915 122.5485 132.0599 111.5821 111.4305 111.0891 107.6021 107.4692 107.4591 111.8795 123.2097 124.9107 106.4356 106.6929 112.3438 106.4318 112.1216 112.3796 119.4962 119.8323 120.6713 119.5174 119.7942 120.6871 110.7586 121.6134 127.628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 153.5886 -85.7476 33.8602 -175.576 63.3195 -54.7269 -0.0813 179.1389 -177.95 1.2701 -178.4369 1.6771 -0.2043 179.9097 178.3347 -1.5548 0.1287 -179.7608 178.581 -0.5091 -92.7111 94.3542 0.0032 179.8905 -0.14 179.8358 170.8031 48.7446 -66.5872 -10.0882 -132.1467 112.5215 -178.7956 -57.3286 59.3234 -57.5129 63.9541 -179.3939 60.3106 -178.2224 -61.5704 -175.7316 5.4658 -2.7141 178.4834 175.8758 -5.0978 2.7495 -178.2242 -59.5269 60.7794 -179.431 179.1842 -60.5095 59.2801 61.8216 -177.8721 -58.0825 0.9825 -178.8913 179.785 -0.0888 -58.8708 60.9502 -179.2084 122.3181 -117.8608 1.9805 -1.0348 178.7927 179.9428 -0.2297 -179.6287 0.7902 0.2467 -179.3344 0.2157 -179.7582 -179.9137 0.1124 179.6487 -0.7714 -0.1773 179.4026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2199.2479068247 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= 1.30D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.00D-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) 0.00202 0.00284 0.00491 0.00595 0.00858 0.01042 0.01682 0.01823 0.01879 0.02202 0.02249 0.02266 0.02289 0.02303 0.02318 0.02331 0.02353 0.02524 0.02529 0.02720 0.03028 0.03580 0.03872 0.04146 0.04705 0.05046 0.05555 0.05609 0.05646 0.06122 0.06337 0.07624 0.08215 0.10464 0.11196 0.11581 0.12101 0.12348 0.14331 0.15131 0.15573 0.15880 0.15980 0.16001 0.16009 0.16023 0.16050 0.16078 0.16161 0.16998 0.20268 0.22292 0.22458 0.22948 0.23235 0.23690 0.23721 0.24292 0.24658 0.24943 0.25036 0.25278 0.25718 0.26310 0.27305 0.29134 0.30181 0.30668 0.31446 0.32971 0.33572 0.33781 0.33971 0.34229 0.34466 0.34499 0.34660 0.34669 0.34802 0.34911 0.35183 0.35829 0.35852 0.35998 0.36279 0.36618 0.37017 0.40485 0.42977 0.43511 0.44319 0.44770 0.45906 0.46980 0.47400 0.48091 0.48850 0.49894 0.50587 0.51487 0.53347 0.54304 0.55720 0.57393 0.61178 0.68916 0.81999 1.89679 -6.11776841e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33304 2.57519 2.56498 2.55783 2.65736 2.72470 2.68012 2.63431 2.60832 2.39922 2.63779 2.47511 2.62805 2.88861 2.06762 2.07134 2.86862 2.07419 2.06648 2.66054 2.64892 2.89067 2.06896 2.06515 2.63765 2.84026 2.61959 2.04611 2.61865 2.04238 2.56862 2.03156 2.06903 2.06869 2.06552 2.03523 2.63155 2.04571 2.03783 1.99233 2.19763 2.22902 1.85582 2.20806 1.84090 2.02618 1.98480 2.27219 2.00116 1.87933 1.93187 1.87550 1.89093 1.88079 1.89413 1.90169 1.91690 1.94322 1.92641 1.88140 2.09390 2.11660 2.06583 1.94412 1.90854 1.89473 1.92875 1.91485 1.87110 2.10720 2.10054 2.07510 2.11492 2.07267 2.09550 2.08031 2.10030 2.10258 1.84465 2.12581 2.31264 1.93280 1.94510 1.93569 1.88344 1.88285 1.88161 1.95147 2.14744 2.18416 1.84796 1.85271 1.95280 1.85199 1.98432 1.96424 2.08054 2.09825 2.10430 2.08112 2.08583 2.11623 1.93191 2.12184 2.22943 1.43613 -2.76098 -0.70926 -2.98050 1.18401 -0.87314 -0.10737 3.02782 2.98794 -0.16006 3.10925 -0.04539 0.00580 3.13435 -3.10507 0.02160 -0.00253 3.12413 -3.06794 0.08133 -2.13441 1.13490 -0.00177 -3.12806 0.00565 -3.13167 -2.96228 1.23269 -0.79500 0.17178 -1.91643 2.33906 2.97856 -1.16770 0.86834 -1.21166 0.92526 2.96131 0.87710 3.01403 -1.23312 -3.07402 0.03917 -0.05645 3.05673 3.05763 -0.09935 0.04175 -3.11522 -1.08281 1.01402 3.11050 3.07513 -1.11122 0.98525 1.01558 3.11242 -1.07429 0.03047 -3.11345 -3.08312 0.05614 -1.19252 0.89993 3.00623 1.92118 -2.26955 -0.16326 -0.00124 3.12575 -3.12725 -0.00026 -3.12908 0.01159 0.01485 -3.12767 -0.00715 3.12984 -3.13370 0.00329 3.11446 -0.02620 -0.01247 3.13005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00009 -0.00000 -0.00005 -0.00002 0.00007 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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0.00000 0.00002 0.00004 -0.00001 -0.00004 -0.00005 0.00010 -0.00001 -0.00008 0.00007 0.00008 -0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00010 0.00002 0.00005 -0.00004 0.00006 -0.00003 -0.00003 -0.00004 0.00006 0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00005 -0.00006 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00005 0.00003 0.00001 0.00014 0.00006 -0.00005 -0.00022 -0.00014 -0.00030 0.00009 -0.00011 0.00016 -0.00004 0.00005 -0.00010 -0.00002 -0.00017 -0.00008 0.00012 -0.00025 -0.00020 -0.00012 0.00003 0.00023 0.00013 0.00024 0.00029 0.00029 0.00005 0.00010 0.00010 -0.00017 -0.00016 -0.00018 -0.00023 -0.00023 -0.00024 -0.00022 -0.00022 -0.00023 0.00009 0.00012 0.00005 0.00009 -0.00007 -0.00001 -0.00003 0.00004 -0.00008 -0.00009 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00012 0.00014 0.00011 0.00016 0.00017 0.00015 -0.00004 0.00004 -0.00010 -0.00003 0.00000 -0.00006 -0.00006 -0.00011 -0.00024 -0.00013 -0.00001 0.00009 0.00002 0.00008 -0.00005 0.00000 0.00003 -0.00004 0.00002 -0.00000 0.00002 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00009 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00013 0.00013 0.00011 0.00036 0.00036 0.00036 0.00003 -0.00009 0.00001 -0.00011 0.00009 -0.00005 0.00011 -0.00004 0.00005 -0.00009 0.00003 -0.00011 -0.00002 0.00013 -0.00024 -0.00019 -0.00016 -0.00001 0.00024 0.00013 -0.00007 -0.00004 -0.00005 -0.00022 -0.00019 -0.00020 -0.00018 -0.00015 -0.00014 -0.00017 -0.00013 -0.00013 -0.00017 -0.00013 -0.00013 0.00006 0.00016 0.00002 0.00012 -0.00010 -0.00003 -0.00005 0.00002 -0.00009 -0.00010 -0.00008 -0.00011 -0.00012 -0.00010 -0.00009 -0.00010 -0.00008 0.00004 0.00004 -0.00006 -0.00006 0.00012 0.00013 0.00008 0.00022 0.00024 0.00018 0.00002 0.00003 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00007 -0.00021 -0.00010 -0.00004 0.00007 0.00002 0.00003 0.00001 0.00002 3.33307 2.57515 2.56500 2.55782 2.65739 2.72474 2.68013 2.63432 2.60832 2.39921 2.63775 2.47511 2.62806 2.88861 2.06762 2.07133 2.86862 2.07419 2.06649 2.66056 2.64891 2.89067 2.06896 2.06513 2.63763 2.84027 2.61961 2.04611 2.61866 2.04237 2.56862 2.03156 2.06904 2.06869 2.06552 2.03523 2.63154 2.04571 2.03783 1.99229 2.19761 2.22904 1.85582 2.20815 1.84089 2.02614 1.98480 2.27222 2.00115 1.87930 1.93189 1.87552 1.89095 1.88078 1.89415 1.90170 1.91688 1.94320 1.92641 1.88141 2.09385 2.11665 2.06581 1.94410 1.90854 1.89475 1.92879 1.91481 1.87109 2.10721 2.10051 2.07512 2.11492 2.07268 2.09548 2.08030 2.10030 2.10258 1.84465 2.12578 2.31266 1.93276 1.94511 1.93569 1.88345 1.88286 1.88162 1.95148 2.14743 2.18417 1.84797 1.85271 1.95284 1.85197 1.98428 1.96424 2.08054 2.09825 2.10430 2.08112 2.08583 2.11624 1.93191 2.12183 2.22943 1.43626 -2.76085 -0.70915 -2.98014 1.18437 -0.87279 -0.10733 3.02773 2.98795 -0.16017 3.10934 -0.04545 0.00591 3.13431 -3.10502 0.02150 -0.00250 3.12402 -3.06796 0.08146 -2.13464 1.13471 -0.00194 -3.12807 0.00589 -3.13154 -2.96235 1.23265 -0.79505 0.17156 -1.91662 2.33886 2.97838 -1.16784 0.86820 -1.21183 0.92513 2.96117 0.87693 3.01390 -1.23325 -3.07396 0.03933 -0.05643 3.05685 3.05753 -0.09937 0.04170 -3.11520 -1.08291 1.01392 3.11042 3.07502 -1.11134 0.98515 1.01549 3.11232 -1.07437 0.03051 -3.11341 -3.08318 0.05609 -1.19240 0.90007 3.00631 1.92140 -2.26932 -0.16308 -0.00122 3.12578 -3.12730 -0.00030 -3.12912 0.01152 0.01480 -3.12774 -0.00736 3.12974 -3.13375 0.00336 3.11448 -0.02616 -0.01246 3.13008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000012 0.001168 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.721716e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7638 1.3627 1.3573 1.3535 1.4062 1.4419 1.4183 1.394 1.3803 1.2696 1.3959 1.3098 1.3907 1.5286 1.0941 1.0961 1.518 1.0976 1.0935 1.4079 1.4017 1.5297 1.0948 1.0928 1.3958 1.503 1.3862 1.0828 1.3857 1.0808 1.3593 1.0751 1.0949 1.0947 1.093 1.077 1.3926 1.0825 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.1519 125.9147 127.7134 106.3309 126.5123 105.4758 116.0913 113.7205 130.1869 114.6582 107.6776 110.6881 107.4581 108.3426 107.7612 108.5255 108.9585 109.8301 111.3382 110.3754 107.796 119.9714 121.2722 118.3631 111.3896 109.3513 108.5599 110.5094 109.7126 107.2061 120.7335 120.3523 118.8946 121.1758 118.7552 120.0631 119.1928 120.3383 120.4688 105.6905 121.7997 132.5044 110.741 111.446 110.9066 107.9131 107.8792 107.8085 111.8111 123.0395 125.1433 105.88 106.1524 111.887 106.1114 113.6932 112.5424 119.2062 120.2211 120.5674 119.2394 119.5094 121.2512 110.6902 121.5723 127.737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.2844 -158.1922 -40.6378 -170.7699 67.8388 -50.0273 -6.1518 173.4811 171.1963 -9.1708 178.1467 -2.6008 0.3325 179.585 -177.9074 1.2374 -0.1452 178.9996 -175.7799 4.6601 -122.2924 65.0249 -0.1016 -179.2249 0.3239 -179.4312 -169.726 70.6282 -45.5501 9.8424 -109.8034 134.0183 170.6589 -66.9042 49.7524 -69.4232 53.0138 169.6703 50.2541 172.691 -70.6525 -176.1281 2.2442 -3.2344 175.1379 175.1893 -5.6921 2.3923 -178.4892 -62.0407 58.0992 178.2183 176.1917 -63.6684 56.4507 58.1886 178.3285 -61.5524 1.7461 -178.3877 -176.6496 3.2167 -68.3262 51.5623 172.2441 110.0758 -130.0357 -9.3539 -0.071 179.092 -179.1781 -0.0151 -179.2829 0.6639 0.851 -179.2022 -0.4095 179.3267 -179.5478 0.1884 178.4456 -1.5011 -0.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0426509644 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.066559 0.000000 6.024937 2.148979 0.000000 5.146974 2.145969 2.146819 0.000000 5.672128 4.618649 3.247637 4.791666 0.000000 8.091259 4.110106 3.882074 5.662364 3.620722 0.000000 5.898808 2.865609 2.979208 4.187980 2.780531 2.267912 0.000000 10.296697 5.836913 5.609430 7.471657 5.498711 2.208102 4.458247 0.000000 6.766198 3.543594 3.030564 4.755105 2.362292 1.399659 1.260531 3.557312 0.000000 6.833650 4.442873 3.158110 5.081613 1.387380 2.445028 2.498007 4.150538 1.508031 0.000000 5.903465 5.408045 3.633612 5.074257 1.413250 4.770638 4.087185 6.439327 3.615677 2.356977 0.000000 4.513704 2.955329 2.970389 3.644375 2.619934 3.601448 1.387515 5.807471 2.363278 3.025411 3.765039 0.000000 4.860661 5.941056 4.351363 5.216304 2.380301 5.972271 4.810472 7.807471 4.677322 3.659328 1.513340 4.058117 0.000000 3.988152 2.355655 2.357136 2.354013 3.203792 4.477648 2.428675 6.615707 3.279890 3.734737 3.948680 1.398932 4.034438 0.000000 3.984272 4.253221 4.278875 4.753607 3.033737 4.471492 2.405589 6.638189 3.265889 3.733128 4.142293 1.393406 4.098559 2.400611 0.000000 2.695004 3.441278 3.413603 2.694081 3.958297 5.817098 3.694495 7.978137 4.556028 4.808532 4.423140 2.420690 4.010690 1.389668 2.770657 0.000000 8.640982 4.187167 4.608550 6.084492 4.831585 1.380442 2.784391 2.246306 2.479008 3.773645 6.048599 4.159723 7.154983 5.006872 5.003751 6.353311 0.000000 5.663468 7.084678 5.309262 6.041771 3.733612 7.246107 6.245552 8.929909 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5.788655 1.075057 7.397769 3.244350 4.107581 6.090077 6.477178 2.231129 4.718416 4.560652 6.143374 4.878931 7.557341 6.522308 4.873741 6.450891 0.000000 5.215102 4.868571 3.250567 3.323383 4.047734 6.334678 4.920213 8.280383 5.209798 4.993332 2.792004 4.264926 2.173691 3.512518 4.965218 3.558178 7.046517 1.094884 7.234632 3.519246 5.013132 4.352924 8.169637 5.958257 5.117491 3.276673 2.518637 3.080580 2.494442 5.785752 3.494496 6.845512 0.000000 6.378073 6.393597 4.504190 5.035419 4.135131 6.851974 5.864652 8.580741 5.792211 5.130177 2.771632 5.376956 2.182380 4.968828 5.902570 5.083330 7.778601 1.094702 7.469763 5.073067 6.016096 5.608067 8.742786 6.008158 5.010810 2.678169 2.989719 2.552484 3.078220 6.518757 5.153028 7.803284 1.770436 0.000000 4.956579 6.388828 4.933013 4.789735 4.566992 7.572727 6.105190 9.536401 6.325474 5.794988 3.470294 5.237547 2.174371 4.627282 5.518322 4.252839 8.445354 1.093028 8.381410 5.028794 5.227916 4.579032 9.565429 6.589330 5.988768 3.834152 3.721049 2.498408 2.517271 6.279599 4.180855 8.307399 1.768701 1.767759 0.000000 9.429915 6.648276 5.659527 7.686294 4.001482 2.164725 4.072705 2.121177 2.843566 2.633188 4.753771 5.184688 6.196406 6.272968 5.627517 7.479421 3.253756 7.223780 1.076997 6.452497 6.942170 7.751404 3.197829 2.443613 2.259628 4.656881 4.736290 6.500663 6.460523 5.135576 8.341374 4.232840 7.246909 7.244729 8.220451 0.000000 2.875797 5.975722 6.089992 6.016606 4.381408 6.478392 4.580782 8.543242 5.199718 5.193839 5.085914 3.408093 4.621080 3.871676 2.145740 3.400990 7.189248 5.739014 7.460148 5.372766 1.082542 2.155087 8.391705 5.241702 6.225157 6.077773 5.370068 4.812407 3.625385 2.473524 4.292477 6.927857 5.858046 6.700589 5.818525 7.474193 0.000000 10.846425 6.054304 6.137628 7.868908 6.956960 3.249521 4.984984 2.160404 4.593437 5.684818 7.432864 6.357929 8.791663 7.103273 7.210100 8.469572 2.191961 9.489331 3.173151 6.692507 8.548478 9.096796 1.078372 5.843675 5.590478 7.645271 6.822611 9.484499 8.785449 6.959021 9.145302 2.746282 9.035247 9.670610 10.496548 4.181480 9.276871 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748149 0.1531001 0.1437121 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= 618 618 618 618 618 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 2192.5495629413 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 -0.0433585857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2152.7793062047 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 -0.0406896227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2185.5154825493 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 -0.0425466171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.5934657067 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 -0.0429037854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2189.7621919753 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 -0.0431114030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2189.3453698716 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 -0.0430901244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2192.5937201247 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 -0.0435454495 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2194.6675120110 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 -0.0438217672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.0666101327 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 -0.0446247367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2219.8939576407 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 -0.0476177300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.5092608291 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 -0.0446032584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.0410763260 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 -0.0445932204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2218.4424847738 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 -0.0476624968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.7785627704 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 -0.0450704372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2203.1574739026 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 -0.0453023250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2202.4375720387 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 -0.0454217818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.8557027353 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 -0.0456045172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4700958556 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 -0.0456688878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.0351033911 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 -0.0457206309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.5377539963 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 -0.0456403849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.6716806875 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 -0.0453487885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2195.2574158448 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 -0.0450850884 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.7963478381 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 -0.0452854703 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.6306539662 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 -0.0455115454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2192.2244369767 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 -0.0454314525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.8448171414 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 -0.0458619613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2197.7963908558 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 -0.0459088503 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.0557662665 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 -0.0458906865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.3801050427 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 -0.0460706830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.9097371380 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 -0.0459496513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.2867717676 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 -0.0460151230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.3054695519 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 -0.0460162619 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.2870627254 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 -0.0460130799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.68930352596 -1579.88727321805 -0.197969692089 -1580.16532460446 -0.278051386405 -1580.18972549194 -0.024400887487 -1580.20146998216 -0.011744490217 -1580.20195261276 -0.000482630596 -1580.20200923844 -0.000056625679 -1580.20201600184 -0.000006763406 -1580.20201629125 -0.000000289408 -1580.20201635700 -0.000000065755 -1580.20201636159 -0.000000004586 -1580.20201636248 -0.000000000889 -1580.20201636231 0.000000000172 -1580.20201636222 0.000000000092 -1580.20201636236 -0.000000000143 -1580.20201636 15 1.575516211720e+03 -8.115159749183e+03 2.760226153223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. -7.42727854e-01 1.73750549e+00 -5.13978405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012805148 0.007299313 0.001936298 0.003207708 -0.015170920 -0.007512412 0.013847567 0.002678468 0.008227941 -0.010889234 -0.003576804 0.010689435 -0.006516400 0.003460366 -0.004372823 -0.001483742 0.001961301 0.000880137 -0.003894567 -0.005306470 -0.005741794 0.014807284 -0.005754814 0.000276657 0.003410531 0.004320481 0.003550992 0.009109022 -0.005642300 -0.000453310 0.000895808 0.005850172 0.010253215 -0.000965920 0.000581094 -0.000847836 -0.002248157 0.000438801 -0.001279416 -0.002220087 0.000217808 -0.000280156 0.001298791 0.001739040 -0.005153103 -0.003718795 -0.001277685 0.004298452 -0.006094851 -0.006144001 -0.006556829 -0.000999029 0.002247021 0.002806335 0.003675380 0.012348160 0.010464077 -0.005026070 0.011558738 -0.006225481 -0.000325115 0.003986278 -0.003823206 0.006722180 -0.003694955 -0.000811107 0.000629033 -0.010712508 -0.007744939 -0.000383679 0.001584322 -0.000672788 -0.001712564 -0.000115746 0.000707562 0.001325725 0.000305455 -0.001341311 -0.000341538 -0.001890771 -0.000479214 0.000786969 0.000306814 -0.001694083 -0.000531598 -0.001475707 -0.000420118 0.001273953 -0.000034823 -0.000317890 0.000667756 -0.001154219 0.000824956 -0.000296293 0.000507685 0.000376027 0.000044271 -0.001796828 0.001501951 0.001930659 0.001129342 -0.000050659 -0.002018167 0.001189051 -0.000196326 -0.000387248 -0.000338971 -0.000066495 -0.000711118 0.000884138 -0.000355140 -0.000063319 -0.000506327 -0.000397600 0.015170920 0.004893411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20853953899 -1580.20854267027 -0.000003131278 -1580.20854267421 -0.000000003941 -1580.20854270606 -0.000000031851 -1580.20854270688 -0.000000000817 -1580.20854270752 -0.000000000643 -1580.20854270756 -0.000000000037 -1580.20854270762 -0.000000000062 -1580.20854270760 0.000000000017 -1580.20854271 9 1.574841886335e+03 -8.114191446172e+03 2.759889799225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT307121.500S Mon Dec 13 09:12:06 2021 -5.07421770e-01 1.62246624e+00 -1.02703925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2085427 2.606E-9 1.008E-5 -10.0942922,1.39812,8.6961722,12.1014866,3.7549567,-0.6476217 C01 [X(C15H15Cl1F3N3O1)] 0.3178538 1.6704522 -0.0947629 -0.000004678 0.000005879 0.000003157 -0.000000642 0.000008210 0.000002710 0.000012227 0.000004514 0.000020364 0.000000049 -0.000000421 0.000010627 0.000006224 0.000016552 -0.000027215 -0.000002135 -0.000008335 -0.000010371 -0.000011759 0.000014708 -0.000001798 -0.000002136 -0.000001228 -0.000030828 -0.000017019 0.000015555 -0.000002366 0.000004778 -0.000018337 0.000017900 0.000002251 -0.000006404 0.000014141 0.000027870 -0.000026994 0.000003431 -0.000003084 -0.000007186 -0.000002123 -0.000026720 0.000012193 0.000002141 -0.000004682 -0.000000556 0.000001294 0.000004506 -0.000010009 0.000004375 0.000001182 -0.000001232 -0.000018540 0.000003652 -0.000000012 0.000004912 0.000009312 -0.000003692 0.000024762 -0.000011614 -0.000015186 -0.000034468 -0.000008787 0.000000958 0.000005228 0.000007074 0.000004477 -0.000010694 -0.000003860 -0.000008649 0.000020913 0.000001345 0.000003108 0.000002014 -0.000001531 0.000000976 -0.000002647 0.000000686 0.000006135 0.000001737 0.000004021 0.000001305 -0.000000221 0.000006537 -0.000000530 -0.000003096 0.000005720 0.000010462 0.000011943 -0.000000767 0.000001350 -0.000000986 0.000002732 0.000005807 0.000002463 -0.000004908 0.000003809 0.000000920 0.000002606 -0.000002117 -0.000003940 0.000002319 -0.000000594 -0.000000871 0.000002527 0.000000992 -0.000000360 -0.000003687 -0.000005714 -0.000005728 0.000002856 0.000002349 0.000000702 -0.000002462 -0.000002143 0.000000518 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-CIBELES2-338 PAULAPLA Optimization triflumizole_E CONF49 water 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 CONF49 water 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/water/CONF49/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 1.7638 1.3627 1.3573 1.3535 1.4062 1.4419 1.4183 1.394 1.3803 1.2696 1.3959 1.3098 1.3907 1.5286 1.0941 1.0961 1.518 1.0976 1.0935 1.4079 1.4017 1.5297 1.0948 1.0928 1.3958 1.503 1.3862 1.0828 1.3857 1.0808 1.3593 1.0751 1.0949 1.0947 1.093 1.077 1.3926 1.0825 1.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 114.1519 125.9147 127.7134 106.3309 126.5123 105.4758 116.0913 113.7205 130.1869 114.6582 107.6776 110.6881 107.4581 108.3426 107.7612 108.5255 108.9585 109.8301 111.3382 110.3754 107.796 119.9714 121.2722 118.3631 111.3896 109.3513 108.5599 110.5094 109.7126 107.2061 120.7335 120.3523 118.8946 121.1758 118.7552 120.0631 119.1928 120.3383 120.4688 105.6905 121.7997 132.5044 110.741 111.446 110.9066 107.9131 107.8792 107.8085 111.8111 123.0395 125.1433 105.88 106.1524 111.887 106.1114 113.6932 112.5424 119.2062 120.2211 120.5674 119.2394 119.5094 121.2512 110.6902 121.5723 127.737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 82.2844 -158.1922 -40.6378 -170.7699 67.8388 -50.0273 -6.1518 173.4811 171.1963 -9.1708 178.1467 -2.6008 0.3325 179.585 -177.9074 1.2374 -0.1452 178.9996 -175.7799 4.6601 -122.2924 65.0249 -0.1016 -179.2249 0.3239 -179.4312 -169.726 70.6282 -45.5501 9.8424 -109.8034 134.0183 170.6589 -66.9042 49.7524 -69.4232 53.0138 169.6703 50.2541 172.691 -70.6525 -176.1281 2.2442 -3.2344 175.1379 175.1893 -5.6921 2.3923 -178.4892 -62.0407 58.0992 178.2183 176.1917 -63.6684 56.4507 58.1886 178.3285 -61.5524 1.7461 -178.3877 -176.6496 3.2167 -68.3262 51.5623 172.2441 110.0758 -130.0357 -9.3539 -0.071 179.092 -179.1781 -0.0151 -179.2829 0.6639 0.851 -179.2022 -0.4095 179.3267 -179.5478 0.1884 178.4456 -1.5011 -0.7145 179.3389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00248 0.00325 0.00342 0.00460 0.00657 0.00776 0.01178 0.01370 0.01574 0.01754 0.01791 0.01974 0.02051 0.02447 0.02541 0.02616 0.02697 0.02809 0.02984 0.03460 0.03687 0.03943 0.04352 0.04495 0.04552 0.05051 0.05203 0.05875 0.05899 0.06471 0.06654 0.06907 0.09781 0.10018 0.10559 0.10722 0.10893 0.11071 0.11250 0.11993 0.12041 0.12061 0.12206 0.12496 0.12989 0.13848 0.14286 0.15425 0.15497 0.15963 0.16998 0.18243 0.18699 0.19042 0.19462 0.20001 0.20500 0.21798 0.22623 0.22927 0.23484 0.23666 0.23891 0.24282 0.24444 0.25017 0.26543 0.28834 0.29176 0.30636 0.30711 0.30971 0.31873 0.31980 0.32594 0.32778 0.32894 0.33005 0.33195 0.33483 0.33903 0.34099 0.35285 0.35680 0.35954 0.36175 0.36435 0.36725 0.37222 0.37678 0.38497 0.38995 0.39424 0.40579 0.41940 0.43058 0.44241 0.45234 0.46376 0.46816 0.46867 0.48634 0.50845 0.51494 0.57546 0.77238 1.45400 Angle between quadratic step and forces= 81.31 degrees. 1 2 3 0.00139058 0.00000106 0.00000000 0.00000084 0.00000001 0.00000001 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 3.33304 2.57519 2.56498 2.55783 2.65736 2.72470 2.68012 2.63431 2.60832 2.39922 2.63779 2.47511 2.62805 2.88861 2.06762 2.07134 2.86862 2.07419 2.06648 2.66054 2.64892 2.89067 2.06896 2.06515 2.63765 2.84026 2.61959 2.04611 2.61865 2.04238 2.56862 2.03156 2.06903 2.06869 2.06552 2.03523 2.63155 2.04571 2.03783 1.99233 2.19763 2.22902 1.85582 2.20806 1.84090 2.02618 1.98480 2.27219 2.00116 1.87933 1.93187 1.87550 1.89093 1.88079 1.89413 1.90169 1.91690 1.94322 1.92641 1.88140 2.09390 2.11660 2.06583 1.94412 1.90854 1.89473 1.92875 1.91485 1.87110 2.10720 2.10054 2.07510 2.11492 2.07267 2.09550 2.08031 2.10030 2.10258 1.84465 2.12581 2.31264 1.93280 1.94510 1.93569 1.88344 1.88285 1.88161 1.95147 2.14744 2.18416 1.84796 1.85271 1.95280 1.85199 1.98432 1.96424 2.08054 2.09825 2.10430 2.08112 2.08583 2.11623 1.93191 2.12184 2.22943 1.43613 -2.76098 -0.70926 -2.98050 1.18401 -0.87314 -0.10737 3.02782 2.98794 -0.16006 3.10925 -0.04539 0.00580 3.13435 -3.10507 0.02160 -0.00253 3.12413 -3.06794 0.08133 -2.13441 1.13490 -0.00177 -3.12806 0.00565 -3.13167 -2.96228 1.23269 -0.79500 0.17178 -1.91643 2.33906 2.97856 -1.16770 0.86834 -1.21166 0.92526 2.96131 0.87710 3.01403 -1.23312 -3.07402 0.03917 -0.05645 3.05673 3.05763 -0.09935 0.04175 -3.11522 -1.08281 1.01402 3.11050 3.07513 -1.11122 0.98525 1.01558 3.11242 -1.07429 0.03047 -3.11345 -3.08312 0.05614 -1.19252 0.89993 3.00623 1.92118 -2.26955 -0.16326 -0.00124 3.12575 -3.12725 -0.00026 -3.12908 0.01159 0.01485 -3.12767 -0.00715 3.12984 -3.13370 0.00329 3.11446 -0.02620 -0.01247 3.13005 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00009 -0.00000 -0.00005 -0.00002 0.00007 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00002 0.00003 -0.00011 0.00014 -0.00004 -0.00005 -0.00003 0.00011 0.00004 -0.00005 -0.00002 0.00005 -0.00020 0.00016 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00009 0.00009 -0.00007 0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00003 0.00003 0.00009 -0.00008 -0.00011 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00032 -0.00028 -0.00033 0.00077 0.00083 0.00083 -0.00149 -0.00169 -0.00109 -0.00129 0.00036 0.00005 0.00003 -0.00028 -0.00019 -0.00054 0.00014 -0.00020 -0.00041 -0.00016 -0.00053 -0.00044 -0.00025 0.00010 0.00027 0.00021 0.00026 0.00027 0.00032 0.00001 0.00003 0.00007 -0.00020 -0.00020 -0.00018 -0.00022 -0.00022 -0.00020 -0.00022 -0.00022 -0.00020 -0.00004 0.00021 -0.00010 0.00014 -0.00007 -0.00002 0.00002 0.00007 -0.00008 -0.00009 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00011 0.00012 -0.00013 -0.00011 0.00166 0.00169 0.00153 0.00190 0.00193 0.00177 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00018 -0.00012 0.00018 0.00024 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 -0.00012 0.00014 0.00001 0.00003 0.00009 0.00007 -0.00002 -0.00003 -0.00004 -0.00014 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00006 0.00000 0.00003 -0.00000 0.00004 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00020 -0.00007 0.00006 0.00002 0.00033 -0.00000 -0.00014 -0.00002 0.00015 -0.00000 -0.00004 0.00006 0.00005 -0.00002 -0.00005 0.00010 -0.00003 -0.00005 -0.00008 0.00002 0.00003 -0.00011 0.00014 -0.00004 -0.00005 -0.00003 0.00011 0.00004 -0.00005 -0.00002 0.00005 -0.00020 0.00016 -0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00009 0.00009 -0.00007 0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00003 0.00003 0.00009 -0.00008 -0.00011 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00032 -0.00028 -0.00033 0.00077 0.00083 0.00083 -0.00149 -0.00169 -0.00109 -0.00129 0.00036 0.00005 0.00003 -0.00028 -0.00019 -0.00054 0.00014 -0.00020 -0.00041 -0.00016 -0.00053 -0.00044 -0.00025 0.00010 0.00027 0.00021 0.00026 0.00027 0.00032 0.00001 0.00003 0.00007 -0.00020 -0.00020 -0.00018 -0.00022 -0.00022 -0.00020 -0.00022 -0.00022 -0.00020 -0.00004 0.00021 -0.00010 0.00014 -0.00007 -0.00002 0.00002 0.00007 -0.00008 -0.00009 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00011 0.00012 -0.00013 -0.00011 0.00166 0.00169 0.00153 0.00190 0.00193 0.00177 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00018 -0.00012 0.00018 0.00024 -0.00004 -0.00005 -0.00001 -0.00002 3.33306 2.57508 2.56512 2.55784 2.65739 2.72480 2.68019 2.63429 2.60830 2.39918 2.63765 2.47513 2.62806 2.88858 2.06762 2.07134 2.86862 2.07420 2.06648 2.66060 2.64891 2.89067 2.06897 2.06512 2.63759 2.84027 2.61962 2.04611 2.61869 2.04237 2.56863 2.03158 2.06903 2.06868 2.06552 2.03523 2.63152 2.04571 2.03783 1.99213 2.19756 2.22908 1.85585 2.20838 1.84090 2.02604 1.98478 2.27234 2.00116 1.87929 1.93193 1.87555 1.89091 1.88074 1.89423 1.90165 1.91685 1.94314 1.92643 1.88143 2.09379 2.11674 2.06579 1.94407 1.90851 1.89484 1.92880 1.91480 1.87108 2.10725 2.10034 2.07526 2.11491 2.07269 2.09548 2.08028 2.10032 2.10259 1.84464 2.12572 2.31273 1.93273 1.94512 1.93568 1.88346 1.88286 1.88163 1.95146 2.14739 2.18422 1.84799 1.85274 1.95288 1.85191 1.98421 1.96428 2.08055 2.09822 2.10432 2.08110 2.08584 2.11624 1.93190 2.12183 2.22945 1.43582 -2.76125 -0.70959 -2.97972 1.18484 -0.87231 -0.10886 3.02612 2.98685 -0.16135 3.10961 -0.04534 0.00583 3.13407 -3.10526 0.02106 -0.00239 3.12393 -3.06835 0.08117 -2.13493 1.13446 -0.00202 -3.12796 0.00592 -3.13146 -2.96202 1.23297 -0.79468 0.17180 -1.91640 2.33913 2.97836 -1.16790 0.86816 -1.21188 0.92504 2.96110 0.87688 3.01381 -1.23332 -3.07405 0.03938 -0.05656 3.05687 3.05756 -0.09937 0.04177 -3.11515 -1.08290 1.01393 3.11044 3.07509 -1.11127 0.98524 1.01557 3.11240 -1.07428 0.03059 -3.11333 -3.08324 0.05603 -1.19086 0.90162 3.00776 1.92309 -2.26762 -0.16149 -0.00118 3.12577 -3.12724 -0.00029 -3.12912 0.01156 0.01480 -3.12771 -0.00733 3.12972 -3.13352 0.00353 3.11442 -0.02625 -0.01248 3.13004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000012 0.006835 0.001391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.810043e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.2870627254 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 -0.0460130799 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.985030 0.000000 6.195482 2.170624 0.000000 5.175600 2.171493 2.166584 0.000000 5.882222 5.350030 4.051454 5.416835 0.000000 8.155465 4.613824 4.058146 5.956743 3.714602 0.000000 5.948569 3.040378 2.839531 4.202345 2.956828 2.281933 0.000000 10.369846 6.453134 5.930763 7.924946 5.583221 2.228009 4.485961 0.000000 6.821360 4.092835 3.370359 5.109772 2.471356 1.418257 1.269612 3.597444 0.000000 6.932458 5.285190 4.102520 5.830212 1.406216 2.468246 2.540296 4.195487 1.528586 0.000000 5.892466 5.135875 3.421308 4.727136 1.441851 4.341682 3.485633 6.191256 3.179216 2.390723 0.000000 4.554870 3.058085 2.959771 3.676932 2.842261 3.626410 1.395858 5.845492 2.381015 3.088255 3.264774 0.000000 4.901459 5.590517 4.067302 4.693414 2.402944 5.686259 4.388400 7.644544 4.396102 3.689399 1.518011 3.683157 0.000000 4.022088 2.375519 2.396020 2.377166 3.669695 4.616148 2.427783 6.811691 3.465160 4.138239 3.554078 1.407899 3.626571 0.000000 4.020421 4.313759 4.312670 4.788485 2.967786 4.392482 2.438179 6.524195 3.119696 3.434630 3.753753 1.401748 3.888445 2.412913 0.000000 2.723749 3.371168 3.522259 2.704018 4.377903 5.937650 3.706824 8.153267 4.703219 5.148468 4.191547 2.436992 3.730699 1.395784 2.788169 0.000000 8.697440 4.309235 4.268618 6.015938 4.948390 1.394016 2.797013 2.262165 2.504826 3.807900 5.443573 4.178245 6.717849 4.976897 5.081133 6.340900 0.000000 5.292975 5.738191 4.073738 4.338674 3.763213 6.594313 5.286092 8.505533 5.406672 4.883685 2.517541 4.595744 1.529675 4.095079 5.052402 4.054304 7.478813 0.000000 9.313513 5.948406 5.198261 7.209377 4.298165 1.380266 3.593174 1.309770 2.512275 2.900626 4.978619 4.867065 6.422320 5.903808 5.474872 7.194824 2.220467 7.369459 0.000000 5.214615 1.362732 1.357328 1.353543 4.457894 4.653334 2.866479 6.674356 3.813473 4.680596 4.024612 2.525820 4.318602 1.503002 3.797281 2.496920 4.743674 4.383093 5.942566 0.000000 2.733079 4.928665 5.029433 4.964090 3.814237 5.758142 3.706499 7.906312 4.449609 4.601661 4.372379 2.428648 4.001867 2.789145 1.386229 2.421094 6.413350 5.036845 6.840554 4.290505 0.000000 1.763767 4.536193 4.693685 4.089432 4.421189 6.399296 4.184807 8.615697 5.082163 5.323056 4.544284 2.791418 3.903043 2.399010 2.396820 1.385729 6.939469 4.541601 7.580439 3.768508 1.392558 0.000000 10.025489 5.563766 5.431169 7.264403 5.899403 2.194478 4.097548 1.390704 3.572517 4.611359 6.420606 5.489739 7.793975 6.320752 6.312684 7.689166 1.359256 8.557402 2.149796 6.031030 7.672602 8.264726 0.000000 7.346491 6.098315 5.125807 6.782973 2.027067 2.787183 3.142856 4.189648 2.130077 1.094138 3.284182 3.678694 4.424929 4.899667 3.676186 5.829040 4.136773 5.751071 2.913193 5.592973 4.843314 5.788106 4.776203 0.000000 7.789032 5.721621 4.253458 6.179080 2.065905 2.617209 3.267529 3.937374 2.143030 1.096108 2.532879 3.954553 3.999565 4.824542 4.470886 5.885943 3.945796 4.995153 2.687917 5.101057 5.601105 6.201724 4.535007 1.769259 0.000000 6.899698 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5.135576 8.341374 4.232840 7.246909 7.244729 8.220451 0.000000 2.875797 5.975722 6.089992 6.016606 4.381408 6.478392 4.580782 8.543242 5.199718 5.193839 5.085914 3.408093 4.621080 3.871676 2.145740 3.400990 7.189248 5.739014 7.460148 5.372766 1.082542 2.155087 8.391705 5.241702 6.225157 6.077773 5.370068 4.812407 3.625385 2.473524 4.292477 6.927857 5.858046 6.700589 5.818525 7.474193 0.000000 10.846425 6.054304 6.137628 7.868908 6.956960 3.249521 4.984984 2.160404 4.593437 5.684818 7.432864 6.357929 8.791663 7.103273 7.210100 8.469572 2.191961 9.489331 3.173151 6.692507 8.548478 9.096796 1.078372 5.843675 5.590478 7.645271 6.822611 9.484499 8.785449 6.959021 9.145302 2.746282 9.035247 9.670610 10.496548 4.181480 9.276871 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748149 0.1531001 0.1437121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20854270758 -1580.20854271 1 1.574841887043e+03 -8.114191448752e+03 2.759889801097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 78.3553, EpsInf= 1.7778) 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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.34D+02 8.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.81D+01 1.04D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.55D-01 7.18D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-03 6.84D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.28D-06 3.02D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.84D-08 8.99D-06. 43 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.76D-11 4.97D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.21D-14 2.15D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.53D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.076 10.925 268.440 13.462 -20.172 245.187 428.267 13.309 288.243 13.065 -26.336 260.302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97092.500S Mon Dec 13 10:19:37 2021 -5.07421800e-01 1.62246606e+00 -1.02703720e-01 4.29075605e+02 1.09251653e+01 2.68439992e+02 1.34618384e+01 -2.01717182e+01 2.45187463e+02 -6.1541 -0.0017 -0.0015 -0.0010 3.3518 14.1541 20.3450 28.8431 38.8993 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 19.8293 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0.019478 0.1259241 0.1107813 -0.029973 0.0167414 -0.0119159 0.1434734 -0.0140432 0.0285412 -0.0144715 0.2546018 0.062213 -0.0837639 0.0368042 -0.1026325 -0.1751494 0.0646259 0.0297731 0.0206226 0.0362435 -0.0713857 -0.0496749 -0.1645073 -0.0514782 0.0853813 -0.0372966 -0.104818 -0.0322191 -0.102213 -0.0923176 0.1442233 0.0836626 0.1467325 -0.0144322 -0.038464 0.057124 -0.0265377 0.0269739 0.1422915 -0.0050643 0.0053874 0.0025112 0.0647536 -0.0174452 0.0067655 -0.0131023 0.2105518 0.1247771 0.0517773 -0.020932 0.0695428 0.0823994 0.088402 -0.0022765 0.0795172 0.0958318 0.1155269 0.0359259 0.0168399 0.007146 -0.0249111 -0.0273306 0.0230002 -0.0335966 0.2175506 397.4304318|-64.2923724|297.5978319|-25.3573597|-11.9691528|247.674796 -0.000004683 0.000005881 0.000003155 -0.000000638 0.000008209 0.000002713 0.000012239 0.000004511 0.000020371 0.000000057 -0.000000421 0.000010624 0.000006222 0.000016551 -0.000027211 -0.000002135 -0.000008334 -0.000010371 -0.000011761 0.000014711 -0.000001800 -0.000002134 -0.000001229 -0.000030827 -0.000017021 0.000015555 -0.000002366 0.000004779 -0.000018334 0.000017899 0.000002255 -0.000006407 0.000014136 0.000027860 -0.000027004 0.000003445 -0.000003080 -0.000007185 -0.000002122 -0.000026724 0.000012197 0.000002135 -0.000004675 -0.000000563 0.000001296 0.000004516 -0.000010011 0.000004375 0.000001181 -0.000001233 -0.000018540 0.000003650 -0.000000013 0.000004916 0.000009312 -0.000003689 0.000024762 -0.000011633 -0.000015175 -0.000034475 -0.000008795 0.000000962 0.000005234 0.000007075 0.000004475 -0.000010696 -0.000003860 -0.000008652 0.000020913 0.000001344 0.000003107 0.000002015 -0.000001531 0.000000976 -0.000002648 0.000000684 0.000006134 0.000001737 0.000004020 0.000001306 -0.000000222 0.000006537 -0.000000529 -0.000003096 0.000005717 0.000010462 0.000011941 -0.000000765 0.000001351 -0.000000990 0.000002735 0.000005808 0.000002460 -0.000004909 0.000003809 0.000000920 0.000002606 -0.000002117 -0.000003941 0.000002319 -0.000000594 -0.000000872 0.000002526 0.000000993 -0.000000360 -0.000003687 -0.000005714 -0.000005728 0.000002857 0.000002350 0.000000700 -0.000002462 -0.000002143 0.000000518 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 13-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=Water) 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/water/CONF49/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF49 water 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 2199.2870627254 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 -0.0460130799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.985030 0.000000 6.195482 2.170624 0.000000 5.175600 2.171493 2.166584 0.000000 5.882222 5.350030 4.051454 5.416835 0.000000 8.155465 4.613824 4.058146 5.956743 3.714602 0.000000 5.948569 3.040378 2.839531 4.202345 2.956828 2.281933 0.000000 10.369846 6.453134 5.930763 7.924946 5.583221 2.228009 4.485961 0.000000 6.821360 4.092835 3.370359 5.109772 2.471356 1.418257 1.269612 3.597444 0.000000 6.932458 5.285190 4.102520 5.830212 1.406216 2.468246 2.540296 4.195487 1.528586 0.000000 5.892466 5.135875 3.421308 4.727136 1.441851 4.341682 3.485633 6.191256 3.179216 2.390723 0.000000 4.554870 3.058085 2.959771 3.676932 2.842261 3.626410 1.395858 5.845492 2.381015 3.088255 3.264774 0.000000 4.901459 5.590517 4.067302 4.693414 2.402944 5.686259 4.388400 7.644544 4.396102 3.689399 1.518011 3.683157 0.000000 4.022088 2.375519 2.396020 2.377166 3.669695 4.616148 2.427783 6.811691 3.465160 4.138239 3.554078 1.407899 3.626571 0.000000 4.020421 4.313759 4.312670 4.788485 2.967786 4.392482 2.438179 6.524195 3.119696 3.434630 3.753753 1.401748 3.888445 2.412913 0.000000 2.723749 3.371168 3.522259 2.704018 4.377903 5.937650 3.706824 8.153267 4.703219 5.148468 4.191547 2.436992 3.730699 1.395784 2.788169 0.000000 8.697440 4.309235 4.268618 6.015938 4.948390 1.394016 2.797013 2.262165 2.504826 3.807900 5.443573 4.178245 6.717849 4.976897 5.081133 6.340900 0.000000 5.292975 5.738191 4.073738 4.338674 3.763213 6.594313 5.286092 8.505533 5.406672 4.883685 2.517541 4.595744 1.529675 4.095079 5.052402 4.054304 7.478813 0.000000 9.313513 5.948406 5.198261 7.209377 4.298165 1.380266 3.593174 1.309770 2.512275 2.900626 4.978619 4.867065 6.422320 5.903808 5.474872 7.194824 2.220467 7.369459 0.000000 5.214615 1.362732 1.357328 1.353543 4.457894 4.653334 2.866479 6.674356 3.813473 4.680596 4.024612 2.525820 4.318602 1.503002 3.797281 2.496920 4.743674 4.383093 5.942566 0.000000 2.733079 4.928665 5.029433 4.964090 3.814237 5.758142 3.706499 7.906312 4.449609 4.601661 4.372379 2.428648 4.001867 2.789145 1.386229 2.421094 6.413350 5.036845 6.840554 4.290505 0.000000 1.763767 4.536193 4.693685 4.089432 4.421189 6.399296 4.184807 8.615697 5.082163 5.323056 4.544284 2.791418 3.903043 2.399010 2.396820 1.385729 6.939469 4.541601 7.580439 3.768508 1.392558 0.000000 10.025489 5.563766 5.431169 7.264403 5.899403 2.194478 4.097548 1.390704 3.572517 4.611359 6.420606 5.489739 7.793975 6.320752 6.312684 7.689166 1.359256 8.557402 2.149796 6.031030 7.672602 8.264726 0.000000 7.346491 6.098315 5.125807 6.782973 2.027067 2.787183 3.142856 4.189648 2.130077 1.094138 3.284182 3.678694 4.424929 4.899667 3.676186 5.829040 4.136773 5.751071 2.913193 5.592973 4.843314 5.788106 4.776203 0.000000 7.789032 5.721621 4.253458 6.179080 2.065905 2.617209 3.267529 3.937374 2.143030 1.096108 2.532879 3.954553 3.999565 4.824542 4.470886 5.885943 3.945796 4.995153 2.687917 5.101057 5.601105 6.201724 4.535007 1.769259 0.000000 6.899698 5.959032 4.053489 5.521953 2.076539 4.667434 4.294024 6.226334 3.733917 2.711845 1.097616 4.285814 2.172942 4.590643 4.777080 5.252361 5.830367 2.859612 5.036616 4.878878 5.426470 5.619626 6.634610 3.532603 2.418777 0.000000 5.961507 4.199243 2.353014 3.854942 2.084348 3.924993 2.973247 5.836238 2.851458 2.590770 1.093537 2.901830 2.157800 2.976741 3.775643 3.839454 4.831704 2.692110 4.736578 3.113971 4.495455 4.500029 5.871957 3.643048 2.677297 1.770385 0.000000 5.273506 6.637198 5.128560 5.768734 2.701611 6.300631 5.167503 8.154759 5.026823 4.051582 2.145806 4.476265 1.094848 4.587232 4.408009 4.580222 7.445134 2.170747 6.883689 5.388379 4.417623 4.483260 8.451133 4.588336 4.333249 2.457812 3.055020 0.000000 3.868524 5.153930 4.021137 4.329665 2.552058 5.691059 4.038778 7.789061 4.308644 3.846561 2.134173 3.050616 1.092830 2.945244 3.073785 2.824902 6.631807 2.159144 6.582378 3.930022 2.975877 2.825845 7.807905 4.504676 4.412117 3.055139 2.543152 1.760918 0.000000 4.876953 5.057451 5.015006 5.758197 2.992080 4.151399 2.660527 6.115322 3.012420 3.199944 4.110991 2.144187 4.445422 3.391566 1.082754 3.870910 4.935845 5.764165 5.063690 4.664565 2.144247 3.381706 6.040275 3.118935 4.294239 5.012031 4.268537 4.796876 3.768724 0.000000 2.860598 3.573263 3.771310 2.337239 5.232500 6.757701 4.579130 8.943440 5.579775 6.034635 4.808340 3.416612 4.200329 2.154119 3.868939 1.080779 7.072104 4.136291 8.027648 2.696026 3.399738 2.146432 8.416335 6.790748 6.674024 5.800366 4.374785 5.075784 3.405067 4.951684 0.000000 8.203355 3.446719 3.862357 5.344786 5.213516 2.162973 2.589540 3.320202 2.802692 4.281599 5.608868 3.840570 6.733119 4.448963 4.847849 5.788655 1.075057 7.397769 3.244350 4.107581 6.090077 6.477178 2.231129 4.718416 4.560652 6.143374 4.878931 7.557341 6.522308 4.873741 6.450891 0.000000 5.215102 4.868571 3.250567 3.323383 4.047734 6.334678 4.920213 8.280383 5.209798 4.993332 2.792004 4.264926 2.173691 3.512518 4.965218 3.558178 7.046517 1.094884 7.234632 3.519246 5.013132 4.352924 8.169637 5.958257 5.117491 3.276673 2.518637 3.080580 2.494442 5.785752 3.494496 6.845512 0.000000 6.378073 6.393597 4.504190 5.035419 4.135131 6.851974 5.864652 8.580741 5.792211 5.130177 2.771632 5.376956 2.182380 4.968828 5.902570 5.083330 7.778601 1.094702 7.469763 5.073067 6.016096 5.608067 8.742786 6.008158 5.010810 2.678169 2.989719 2.552484 3.078220 6.518757 5.153028 7.803284 1.770436 0.000000 4.956579 6.388828 4.933013 4.789735 4.566992 7.572727 6.105190 9.536401 6.325474 5.794988 3.470294 5.237547 2.174371 4.627282 5.518322 4.252839 8.445354 1.093028 8.381410 5.028794 5.227916 4.579032 9.565429 6.589330 5.988768 3.834152 3.721049 2.498408 2.517271 6.279599 4.180855 8.307399 1.768701 1.767759 0.000000 9.429915 6.648276 5.659527 7.686294 4.001482 2.164725 4.072705 2.121177 2.843566 2.633188 4.753771 5.184688 6.196406 6.272968 5.627517 7.479421 3.253756 7.223780 1.076997 6.452497 6.942170 7.751404 3.197829 2.443613 2.259628 4.656881 4.736290 6.500663 6.460523 5.135576 8.341374 4.232840 7.246909 7.244729 8.220451 0.000000 2.875797 5.975722 6.089992 6.016606 4.381408 6.478392 4.580782 8.543242 5.199718 5.193839 5.085914 3.408093 4.621080 3.871676 2.145740 3.400990 7.189248 5.739014 7.460148 5.372766 1.082542 2.155087 8.391705 5.241702 6.225157 6.077773 5.370068 4.812407 3.625385 2.473524 4.292477 6.927857 5.858046 6.700589 5.818525 7.474193 0.000000 10.846425 6.054304 6.137628 7.868908 6.956960 3.249521 4.984984 2.160404 4.593437 5.684818 7.432864 6.357929 8.791663 7.103273 7.210100 8.469572 2.191961 9.489331 3.173151 6.692507 8.548478 9.096796 1.078372 5.843675 5.590478 7.645271 6.822611 9.484499 8.785449 6.959021 9.145302 2.746282 9.035247 9.670610 10.496548 4.181480 9.276871 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748149 0.1531001 0.1437121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 621 618 618 618 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20854270736 -1580.20854270738 -0.000000000026 -1580.20854271 2 1.574841886614e+03 -8.114191448491e+03 2.759889801266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1433.500S Mon Dec 13 10:20:41 2021 GINC-CIBELES2-338 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2085427 RMSD=1.257e-09 Dipole=0.3178538,1.6704521,-0.0947628 Quadrupole=-10.0942919,1.3981199,8.696172,12.1014871,3.7549565,-0.6476216 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3309608649 2.4915670821 -0.6140801509 0 -1.2351150626 -2.4583905057 0.7028264482 0 0.0094439015 -1.1442414502 1.9010313813 0 -2.1283708035 -1.217923212 2.245135037 0 1.5095134533 2.0710092281 -0.0550446192 0 2.9052761031 -1.2557513286 -0.9397914048 0 0.7031836388 -0.6713235599 -0.8115343334 0 4.8960909382 -2.1919489068 -1.2922339194 0 1.9054877622 -0.2689916041 -0.7443938232 0 2.4645808703 1.1277559955 -0.4740472154 0 1.2030709821 2.0148705122 1.3527466708 0 -0.4433045128 0.1213110545 -0.7359445562 0 0.0098335809 2.9135351713 1.6228258685 0 -1.4090291374 -0.1316055639 0.256824336 0 -0.7351307619 1.0745996638 -1.7213259919 0 -2.5981055111 0.5982193738 0.2976524228 0 2.6865302153 -2.6258001048 -1.0754249071 0 -0.5161498738 2.729386339 3.0473736146 0 4.2644777274 -1.063596118 -1.083947149 0 -1.18980834 -1.2200580692 1.2698536422 0 -1.9215564406 1.791161501 -1.6975582485 0 -2.8374513442 1.5553311561 -0.6754336801 0 3.9123910246 -3.1749615617 -1.2834267747 0 2.9038018406 1.4918816851 -1.4076607956 0 3.2711501809 1.0397552517 0.2629422501 0 2.0836935889 2.3382573564 1.9225577338 0 0.9772818079 0.984867468 1.6424627828 0 0.2949464776 3.9565539514 1.4510263523 0 -0.7776728922 2.6712193569 0.9049160074 0 -0.0072908638 1.2562752863 -2.5020949215 0 -3.3235546102 0.4166614052 1.0779360775 0 1.7029006329 -3.052775333 -0.9985383898 0 -0.865171941 1.7032394899 3.2022184362 0 0.2603303844 2.9367014273 3.7906583106 0 -1.3548539411 3.4023010207 3.2435126283 0 4.7279501618 -0.0923449844 -1.0416653402 0 -2.1246602551 2.5342175816 -2.4581587771 0 4.153753779 -4.2165235582 -1.4240631871 Gaussian 16 13-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=Water) 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/water/CONF49/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF49 water 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 2199.2870627254 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 -0.0460130799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.985030 0.000000 6.195482 2.170624 0.000000 5.175600 2.171493 2.166584 0.000000 5.882222 5.350030 4.051454 5.416835 0.000000 8.155465 4.613824 4.058146 5.956743 3.714602 0.000000 5.948569 3.040378 2.839531 4.202345 2.956828 2.281933 0.000000 10.369846 6.453134 5.930763 7.924946 5.583221 2.228009 4.485961 0.000000 6.821360 4.092835 3.370359 5.109772 2.471356 1.418257 1.269612 3.597444 0.000000 6.932458 5.285190 4.102520 5.830212 1.406216 2.468246 2.540296 4.195487 1.528586 0.000000 5.892466 5.135875 3.421308 4.727136 1.441851 4.341682 3.485633 6.191256 3.179216 2.390723 0.000000 4.554870 3.058085 2.959771 3.676932 2.842261 3.626410 1.395858 5.845492 2.381015 3.088255 3.264774 0.000000 4.901459 5.590517 4.067302 4.693414 2.402944 5.686259 4.388400 7.644544 4.396102 3.689399 1.518011 3.683157 0.000000 4.022088 2.375519 2.396020 2.377166 3.669695 4.616148 2.427783 6.811691 3.465160 4.138239 3.554078 1.407899 3.626571 0.000000 4.020421 4.313759 4.312670 4.788485 2.967786 4.392482 2.438179 6.524195 3.119696 3.434630 3.753753 1.401748 3.888445 2.412913 0.000000 2.723749 3.371168 3.522259 2.704018 4.377903 5.937650 3.706824 8.153267 4.703219 5.148468 4.191547 2.436992 3.730699 1.395784 2.788169 0.000000 8.697440 4.309235 4.268618 6.015938 4.948390 1.394016 2.797013 2.262165 2.504826 3.807900 5.443573 4.178245 6.717849 4.976897 5.081133 6.340900 0.000000 5.292975 5.738191 4.073738 4.338674 3.763213 6.594313 5.286092 8.505533 5.406672 4.883685 2.517541 4.595744 1.529675 4.095079 5.052402 4.054304 7.478813 0.000000 9.313513 5.948406 5.198261 7.209377 4.298165 1.380266 3.593174 1.309770 2.512275 2.900626 4.978619 4.867065 6.422320 5.903808 5.474872 7.194824 2.220467 7.369459 0.000000 5.214615 1.362732 1.357328 1.353543 4.457894 4.653334 2.866479 6.674356 3.813473 4.680596 4.024612 2.525820 4.318602 1.503002 3.797281 2.496920 4.743674 4.383093 5.942566 0.000000 2.733079 4.928665 5.029433 4.964090 3.814237 5.758142 3.706499 7.906312 4.449609 4.601661 4.372379 2.428648 4.001867 2.789145 1.386229 2.421094 6.413350 5.036845 6.840554 4.290505 0.000000 1.763767 4.536193 4.693685 4.089432 4.421189 6.399296 4.184807 8.615697 5.082163 5.323056 4.544284 2.791418 3.903043 2.399010 2.396820 1.385729 6.939469 4.541601 7.580439 3.768508 1.392558 0.000000 10.025489 5.563766 5.431169 7.264403 5.899403 2.194478 4.097548 1.390704 3.572517 4.611359 6.420606 5.489739 7.793975 6.320752 6.312684 7.689166 1.359256 8.557402 2.149796 6.031030 7.672602 8.264726 0.000000 7.346491 6.098315 5.125807 6.782973 2.027067 2.787183 3.142856 4.189648 2.130077 1.094138 3.284182 3.678694 4.424929 4.899667 3.676186 5.829040 4.136773 5.751071 2.913193 5.592973 4.843314 5.788106 4.776203 0.000000 7.789032 5.721621 4.253458 6.179080 2.065905 2.617209 3.267529 3.937374 2.143030 1.096108 2.532879 3.954553 3.999565 4.824542 4.470886 5.885943 3.945796 4.995153 2.687917 5.101057 5.601105 6.201724 4.535007 1.769259 0.000000 6.899698 5.959032 4.053489 5.521953 2.076539 4.667434 4.294024 6.226334 3.733917 2.711845 1.097616 4.285814 2.172942 4.590643 4.777080 5.252361 5.830367 2.859612 5.036616 4.878878 5.426470 5.619626 6.634610 3.532603 2.418777 0.000000 5.961507 4.199243 2.353014 3.854942 2.084348 3.924993 2.973247 5.836238 2.851458 2.590770 1.093537 2.901830 2.157800 2.976741 3.775643 3.839454 4.831704 2.692110 4.736578 3.113971 4.495455 4.500029 5.871957 3.643048 2.677297 1.770385 0.000000 5.273506 6.637198 5.128560 5.768734 2.701611 6.300631 5.167503 8.154759 5.026823 4.051582 2.145806 4.476265 1.094848 4.587232 4.408009 4.580222 7.445134 2.170747 6.883689 5.388379 4.417623 4.483260 8.451133 4.588336 4.333249 2.457812 3.055020 0.000000 3.868524 5.153930 4.021137 4.329665 2.552058 5.691059 4.038778 7.789061 4.308644 3.846561 2.134173 3.050616 1.092830 2.945244 3.073785 2.824902 6.631807 2.159144 6.582378 3.930022 2.975877 2.825845 7.807905 4.504676 4.412117 3.055139 2.543152 1.760918 0.000000 4.876953 5.057451 5.015006 5.758197 2.992080 4.151399 2.660527 6.115322 3.012420 3.199944 4.110991 2.144187 4.445422 3.391566 1.082754 3.870910 4.935845 5.764165 5.063690 4.664565 2.144247 3.381706 6.040275 3.118935 4.294239 5.012031 4.268537 4.796876 3.768724 0.000000 2.860598 3.573263 3.771310 2.337239 5.232500 6.757701 4.579130 8.943440 5.579775 6.034635 4.808340 3.416612 4.200329 2.154119 3.868939 1.080779 7.072104 4.136291 8.027648 2.696026 3.399738 2.146432 8.416335 6.790748 6.674024 5.800366 4.374785 5.075784 3.405067 4.951684 0.000000 8.203355 3.446719 3.862357 5.344786 5.213516 2.162973 2.589540 3.320202 2.802692 4.281599 5.608868 3.840570 6.733119 4.448963 4.847849 5.788655 1.075057 7.397769 3.244350 4.107581 6.090077 6.477178 2.231129 4.718416 4.560652 6.143374 4.878931 7.557341 6.522308 4.873741 6.450891 0.000000 5.215102 4.868571 3.250567 3.323383 4.047734 6.334678 4.920213 8.280383 5.209798 4.993332 2.792004 4.264926 2.173691 3.512518 4.965218 3.558178 7.046517 1.094884 7.234632 3.519246 5.013132 4.352924 8.169637 5.958257 5.117491 3.276673 2.518637 3.080580 2.494442 5.785752 3.494496 6.845512 0.000000 6.378073 6.393597 4.504190 5.035419 4.135131 6.851974 5.864652 8.580741 5.792211 5.130177 2.771632 5.376956 2.182380 4.968828 5.902570 5.083330 7.778601 1.094702 7.469763 5.073067 6.016096 5.608067 8.742786 6.008158 5.010810 2.678169 2.989719 2.552484 3.078220 6.518757 5.153028 7.803284 1.770436 0.000000 4.956579 6.388828 4.933013 4.789735 4.566992 7.572727 6.105190 9.536401 6.325474 5.794988 3.470294 5.237547 2.174371 4.627282 5.518322 4.252839 8.445354 1.093028 8.381410 5.028794 5.227916 4.579032 9.565429 6.589330 5.988768 3.834152 3.721049 2.498408 2.517271 6.279599 4.180855 8.307399 1.768701 1.767759 0.000000 9.429915 6.648276 5.659527 7.686294 4.001482 2.164725 4.072705 2.121177 2.843566 2.633188 4.753771 5.184688 6.196406 6.272968 5.627517 7.479421 3.253756 7.223780 1.076997 6.452497 6.942170 7.751404 3.197829 2.443613 2.259628 4.656881 4.736290 6.500663 6.460523 5.135576 8.341374 4.232840 7.246909 7.244729 8.220451 0.000000 2.875797 5.975722 6.089992 6.016606 4.381408 6.478392 4.580782 8.543242 5.199718 5.193839 5.085914 3.408093 4.621080 3.871676 2.145740 3.400990 7.189248 5.739014 7.460148 5.372766 1.082542 2.155087 8.391705 5.241702 6.225157 6.077773 5.370068 4.812407 3.625385 2.473524 4.292477 6.927857 5.858046 6.700589 5.818525 7.474193 0.000000 10.846425 6.054304 6.137628 7.868908 6.956960 3.249521 4.984984 2.160404 4.593437 5.684818 7.432864 6.357929 8.791663 7.103273 7.210100 8.469572 2.191961 9.489331 3.173151 6.692507 8.548478 9.096796 1.078372 5.843675 5.590478 7.645271 6.822611 9.484499 8.785449 6.959021 9.145302 2.746282 9.035247 9.670610 10.496548 4.181480 9.276871 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748149 0.1531001 0.1437121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.17D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.62D-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= 621 618 618 618 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20854270736 -1580.20854270752 -0.000000000161 -1580.20854271 2 1.574841886614e+03 -8.114191448491e+03 2.759889801266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8731 320.12 0.1665 0.000 89 90 0.68638 -1580.06620965 2 Singlet-A 4.4812 276.67 0.0645 0.000 88 90 0.68290 89 91 -0.14357 3 Singlet-A 4.5316 273.60 0.0187 0.000 86 90 0.13595 87 90 -0.10529 87 92 0.10163 88 90 0.15463 89 91 0.64376 4 Singlet-A 5.0661 244.73 0.2599 0.000 86 90 0.18908 87 90 0.62567 89 92 0.22756 5 Singlet-A 5.1505 240.72 0.1726 0.000 85 90 0.24674 87 90 -0.19365 88 91 -0.12208 89 92 0.59614 6 Singlet-A 5.2290 237.11 0.0044 0.000 88 91 0.68790 7 Singlet-A 5.3419 232.10 0.1166 0.000 84 90 -0.25344 86 90 0.59420 87 90 -0.12341 87 91 -0.10248 89 91 -0.13408 8 Singlet-A 5.4703 226.65 0.0245 0.000 84 90 0.54036 84 91 0.12099 85 90 -0.27878 86 90 0.22651 87 90 -0.11856 87 91 -0.13698 9 Singlet-A 5.5677 222.69 0.0786 0.000 84 90 0.27695 85 90 0.46979 87 91 0.21498 88 92 0.17995 89 92 -0.10693 89 93 0.25112 10 Singlet-A 5.5973 221.51 0.0047 0.000 85 90 -0.17281 87 91 -0.11226 88 92 -0.11821 89 93 0.59014 89 94 -0.18355 89 95 0.15999 PT35502.300S Mon Dec 13 10:45:27 2021 GINC-CIBELES2-338 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2085427 RMSD=1.262e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3309608649 2.4915670821 -0.6140801509 0 -1.2351150626 -2.4583905057 0.7028264482 0 0.0094439015 -1.1442414502 1.9010313813 0 -2.1283708035 -1.217923212 2.245135037 0 1.5095134533 2.0710092281 -0.0550446192 0 2.9052761031 -1.2557513286 -0.9397914048 0 0.7031836388 -0.6713235599 -0.8115343334 0 4.8960909382 -2.1919489068 -1.2922339194 0 1.9054877622 -0.2689916041 -0.7443938232 0 2.4645808703 1.1277559955 -0.4740472154 0 1.2030709821 2.0148705122 1.3527466708 0 -0.4433045128 0.1213110545 -0.7359445562 0 0.0098335809 2.9135351713 1.6228258685 0 -1.4090291374 -0.1316055639 0.256824336 0 -0.7351307619 1.0745996638 -1.7213259919 0 -2.5981055111 0.5982193738 0.2976524228 0 2.6865302153 -2.6258001048 -1.0754249071 0 -0.5161498738 2.729386339 3.0473736146 0 4.2644777274 -1.063596118 -1.083947149 0 -1.18980834 -1.2200580692 1.2698536422 0 -1.9215564406 1.791161501 -1.6975582485 0 -2.8374513442 1.5553311561 -0.6754336801 0 3.9123910246 -3.1749615617 -1.2834267747 0 2.9038018406 1.4918816851 -1.4076607956 0 3.2711501809 1.0397552517 0.2629422501 0 2.0836935889 2.3382573564 1.9225577338 0 0.9772818079 0.984867468 1.6424627828 0 0.2949464776 3.9565539514 1.4510263523 0 -0.7776728922 2.6712193569 0.9049160074 0 -0.0072908638 1.2562752863 -2.5020949215 0 -3.3235546102 0.4166614052 1.0779360775 0 1.7029006329 -3.052775333 -0.9985383898 0 -0.865171941 1.7032394899 3.2022184362 0 0.2603303844 2.9367014273 3.7906583106 0 -1.3548539411 3.4023010207 3.2435126283 0 4.7279501618 -0.0923449844 -1.0416653402 0 -2.1246602551 2.5342175816 -2.4581587771 0 4.153753779 -4.2165235582 -1.4240631871 Gaussian 16 13-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=Water) 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/water/CONF49/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF49 water 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 2199.2870627254 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 -0.0460130799 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.985030 0.000000 6.195482 2.170624 0.000000 5.175600 2.171493 2.166584 0.000000 5.882222 5.350030 4.051454 5.416835 0.000000 8.155465 4.613824 4.058146 5.956743 3.714602 0.000000 5.948569 3.040378 2.839531 4.202345 2.956828 2.281933 0.000000 10.369846 6.453134 5.930763 7.924946 5.583221 2.228009 4.485961 0.000000 6.821360 4.092835 3.370359 5.109772 2.471356 1.418257 1.269612 3.597444 0.000000 6.932458 5.285190 4.102520 5.830212 1.406216 2.468246 2.540296 4.195487 1.528586 0.000000 5.892466 5.135875 3.421308 4.727136 1.441851 4.341682 3.485633 6.191256 3.179216 2.390723 0.000000 4.554870 3.058085 2.959771 3.676932 2.842261 3.626410 1.395858 5.845492 2.381015 3.088255 3.264774 0.000000 4.901459 5.590517 4.067302 4.693414 2.402944 5.686259 4.388400 7.644544 4.396102 3.689399 1.518011 3.683157 0.000000 4.022088 2.375519 2.396020 2.377166 3.669695 4.616148 2.427783 6.811691 3.465160 4.138239 3.554078 1.407899 3.626571 0.000000 4.020421 4.313759 4.312670 4.788485 2.967786 4.392482 2.438179 6.524195 3.119696 3.434630 3.753753 1.401748 3.888445 2.412913 0.000000 2.723749 3.371168 3.522259 2.704018 4.377903 5.937650 3.706824 8.153267 4.703219 5.148468 4.191547 2.436992 3.730699 1.395784 2.788169 0.000000 8.697440 4.309235 4.268618 6.015938 4.948390 1.394016 2.797013 2.262165 2.504826 3.807900 5.443573 4.178245 6.717849 4.976897 5.081133 6.340900 0.000000 5.292975 5.738191 4.073738 4.338674 3.763213 6.594313 5.286092 8.505533 5.406672 4.883685 2.517541 4.595744 1.529675 4.095079 5.052402 4.054304 7.478813 0.000000 9.313513 5.948406 5.198261 7.209377 4.298165 1.380266 3.593174 1.309770 2.512275 2.900626 4.978619 4.867065 6.422320 5.903808 5.474872 7.194824 2.220467 7.369459 0.000000 5.214615 1.362732 1.357328 1.353543 4.457894 4.653334 2.866479 6.674356 3.813473 4.680596 4.024612 2.525820 4.318602 1.503002 3.797281 2.496920 4.743674 4.383093 5.942566 0.000000 2.733079 4.928665 5.029433 4.964090 3.814237 5.758142 3.706499 7.906312 4.449609 4.601661 4.372379 2.428648 4.001867 2.789145 1.386229 2.421094 6.413350 5.036845 6.840554 4.290505 0.000000 1.763767 4.536193 4.693685 4.089432 4.421189 6.399296 4.184807 8.615697 5.082163 5.323056 4.544284 2.791418 3.903043 2.399010 2.396820 1.385729 6.939469 4.541601 7.580439 3.768508 1.392558 0.000000 10.025489 5.563766 5.431169 7.264403 5.899403 2.194478 4.097548 1.390704 3.572517 4.611359 6.420606 5.489739 7.793975 6.320752 6.312684 7.689166 1.359256 8.557402 2.149796 6.031030 7.672602 8.264726 0.000000 7.346491 6.098315 5.125807 6.782973 2.027067 2.787183 3.142856 4.189648 2.130077 1.094138 3.284182 3.678694 4.424929 4.899667 3.676186 5.829040 4.136773 5.751071 2.913193 5.592973 4.843314 5.788106 4.776203 0.000000 7.789032 5.721621 4.253458 6.179080 2.065905 2.617209 3.267529 3.937374 2.143030 1.096108 2.532879 3.954553 3.999565 4.824542 4.470886 5.885943 3.945796 4.995153 2.687917 5.101057 5.601105 6.201724 4.535007 1.769259 0.000000 6.899698 5.959032 4.053489 5.521953 2.076539 4.667434 4.294024 6.226334 3.733917 2.711845 1.097616 4.285814 2.172942 4.590643 4.777080 5.252361 5.830367 2.859612 5.036616 4.878878 5.426470 5.619626 6.634610 3.532603 2.418777 0.000000 5.961507 4.199243 2.353014 3.854942 2.084348 3.924993 2.973247 5.836238 2.851458 2.590770 1.093537 2.901830 2.157800 2.976741 3.775643 3.839454 4.831704 2.692110 4.736578 3.113971 4.495455 4.500029 5.871957 3.643048 2.677297 1.770385 0.000000 5.273506 6.637198 5.128560 5.768734 2.701611 6.300631 5.167503 8.154759 5.026823 4.051582 2.145806 4.476265 1.094848 4.587232 4.408009 4.580222 7.445134 2.170747 6.883689 5.388379 4.417623 4.483260 8.451133 4.588336 4.333249 2.457812 3.055020 0.000000 3.868524 5.153930 4.021137 4.329665 2.552058 5.691059 4.038778 7.789061 4.308644 3.846561 2.134173 3.050616 1.092830 2.945244 3.073785 2.824902 6.631807 2.159144 6.582378 3.930022 2.975877 2.825845 7.807905 4.504676 4.412117 3.055139 2.543152 1.760918 0.000000 4.876953 5.057451 5.015006 5.758197 2.992080 4.151399 2.660527 6.115322 3.012420 3.199944 4.110991 2.144187 4.445422 3.391566 1.082754 3.870910 4.935845 5.764165 5.063690 4.664565 2.144247 3.381706 6.040275 3.118935 4.294239 5.012031 4.268537 4.796876 3.768724 0.000000 2.860598 3.573263 3.771310 2.337239 5.232500 6.757701 4.579130 8.943440 5.579775 6.034635 4.808340 3.416612 4.200329 2.154119 3.868939 1.080779 7.072104 4.136291 8.027648 2.696026 3.399738 2.146432 8.416335 6.790748 6.674024 5.800366 4.374785 5.075784 3.405067 4.951684 0.000000 8.203355 3.446719 3.862357 5.344786 5.213516 2.162973 2.589540 3.320202 2.802692 4.281599 5.608868 3.840570 6.733119 4.448963 4.847849 5.788655 1.075057 7.397769 3.244350 4.107581 6.090077 6.477178 2.231129 4.718416 4.560652 6.143374 4.878931 7.557341 6.522308 4.873741 6.450891 0.000000 5.215102 4.868571 3.250567 3.323383 4.047734 6.334678 4.920213 8.280383 5.209798 4.993332 2.792004 4.264926 2.173691 3.512518 4.965218 3.558178 7.046517 1.094884 7.234632 3.519246 5.013132 4.352924 8.169637 5.958257 5.117491 3.276673 2.518637 3.080580 2.494442 5.785752 3.494496 6.845512 0.000000 6.378073 6.393597 4.504190 5.035419 4.135131 6.851974 5.864652 8.580741 5.792211 5.130177 2.771632 5.376956 2.182380 4.968828 5.902570 5.083330 7.778601 1.094702 7.469763 5.073067 6.016096 5.608067 8.742786 6.008158 5.010810 2.678169 2.989719 2.552484 3.078220 6.518757 5.153028 7.803284 1.770436 0.000000 4.956579 6.388828 4.933013 4.789735 4.566992 7.572727 6.105190 9.536401 6.325474 5.794988 3.470294 5.237547 2.174371 4.627282 5.518322 4.252839 8.445354 1.093028 8.381410 5.028794 5.227916 4.579032 9.565429 6.589330 5.988768 3.834152 3.721049 2.498408 2.517271 6.279599 4.180855 8.307399 1.768701 1.767759 0.000000 9.429915 6.648276 5.659527 7.686294 4.001482 2.164725 4.072705 2.121177 2.843566 2.633188 4.753771 5.184688 6.196406 6.272968 5.627517 7.479421 3.253756 7.223780 1.076997 6.452497 6.942170 7.751404 3.197829 2.443613 2.259628 4.656881 4.736290 6.500663 6.460523 5.135576 8.341374 4.232840 7.246909 7.244729 8.220451 0.000000 2.875797 5.975722 6.089992 6.016606 4.381408 6.478392 4.580782 8.543242 5.199718 5.193839 5.085914 3.408093 4.621080 3.871676 2.145740 3.400990 7.189248 5.739014 7.460148 5.372766 1.082542 2.155087 8.391705 5.241702 6.225157 6.077773 5.370068 4.812407 3.625385 2.473524 4.292477 6.927857 5.858046 6.700589 5.818525 7.474193 0.000000 10.846425 6.054304 6.137628 7.868908 6.956960 3.249521 4.984984 2.160404 4.593437 5.684818 7.432864 6.357929 8.791663 7.103273 7.210100 8.469572 2.191961 9.489331 3.173151 6.692507 8.548478 9.096796 1.078372 5.843675 5.590478 7.645271 6.822611 9.484499 8.785449 6.959021 9.145302 2.746282 9.035247 9.670610 10.496548 4.181480 9.276871 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748149 0.1531001 0.1437121 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= 1.11D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.37D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1156 1155 1155 1155 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21273167743 -1580.28853613450 -0.075804457067 -1580.28850801486 0.000028119639 -1580.28912030615 -0.000612291285 -1580.28915687992 -0.000036573770 -1580.28915999890 -0.000003118987 -1580.28916094858 -0.000000949674 -1580.28916098909 -0.000000040513 -1580.28916099591 -0.000000006820 -1580.28916099627 -0.000000000361 -1580.28916099648 -0.000000000207 -1580.28916099635 0.000000000134 -1580.28916100 12 1.574467061009e+03 -8.114388130549e+03 2.760380690640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT39589.300S Mon Dec 13 11:13:17 2021 GINC-CIBELES2-338 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF49 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.289161 RMSD=2.961e-09 Dipole=0.3481406,1.6344177,-0.1012415 Quadrupole=-10.1120814,1.5305938,8.5814876,12.1800406,3.6650588,-0.6583293 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3309608649 2.4915670821 -0.6140801509 0 -1.2351150626 -2.4583905057 0.7028264482 0 0.0094439015 -1.1442414502 1.9010313813 0 -2.1283708035 -1.217923212 2.245135037 0 1.5095134533 2.0710092281 -0.0550446192 0 2.9052761031 -1.2557513286 -0.9397914048 0 0.7031836388 -0.6713235599 -0.8115343334 0 4.8960909382 -2.1919489068 -1.2922339194 0 1.9054877622 -0.2689916041 -0.7443938232 0 2.4645808703 1.1277559955 -0.4740472154 0 1.2030709821 2.0148705122 1.3527466708 0 -0.4433045128 0.1213110545 -0.7359445562 0 0.0098335809 2.9135351713 1.6228258685 0 -1.4090291374 -0.1316055639 0.256824336 0 -0.7351307619 1.0745996638 -1.7213259919 0 -2.5981055111 0.5982193738 0.2976524228 0 2.6865302153 -2.6258001048 -1.0754249071 0 -0.5161498738 2.729386339 3.0473736146 0 4.2644777274 -1.063596118 -1.083947149 0 -1.18980834 -1.2200580692 1.2698536422 0 -1.9215564406 1.791161501 -1.6975582485 0 -2.8374513442 1.5553311561 -0.6754336801 0 3.9123910246 -3.1749615617 -1.2834267747 0 2.9038018406 1.4918816851 -1.4076607956 0 3.2711501809 1.0397552517 0.2629422501 0 2.0836935889 2.3382573564 1.9225577338 0 0.9772818079 0.984867468 1.6424627828 0 0.2949464776 3.9565539514 1.4510263523 0 -0.7776728922 2.6712193569 0.9049160074 0 -0.0072908638 1.2562752863 -2.5020949215 0 -3.3235546102 0.4166614052 1.0779360775 0 1.7029006329 -3.052775333 -0.9985383898 0 -0.865171941 1.7032394899 3.2022184362 0 0.2603303844 2.9367014273 3.7906583106 0 -1.3548539411 3.4023010207 3.2435126283 0 4.7279501618 -0.0923449844 -1.0416653402 0 -2.1246602551 2.5342175816 -2.4581587771 0 4.153753779 -4.2165235582 -1.4240631871