Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization mefentrifluconazole CONF10 water EM64L-G16RevC.01 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2644314/Gau-4852.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644314/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF10 #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 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 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 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 0 2 2 2 0 0 0 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 -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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.732 1.3364 1.3368 1.3428 1.4086 0.9641 1.366 1.373 1.3362 1.4397 1.3342 1.3082 1.3101 1.3465 1.5343 1.5489 1.5308 1.4088 1.3951 1.0867 1.0897 1.0872 1.0907 1.0915 1.3934 1.5124 1.3811 1.0792 1.3842 1.0802 1.3804 1.082 1.0789 1.0787 1.3888 1.3861 1.3853 1.0825 1.3864 1.0821 1.3867 1.0812 1.3857 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.3306 119.8472 122.6099 109.5219 127.2985 102.4212 101.9239 112.2994 104.1216 108.3666 110.0021 112.1547 109.5696 126.1251 117.2524 116.5416 113.3342 107.1532 108.7179 110.3189 109.7881 107.3195 113.7095 108.482 111.2596 106.8101 108.1669 108.1901 120.321 124.939 114.7309 123.3851 119.9442 116.6674 121.008 120.2287 118.7625 118.9879 120.3713 120.6383 122.5223 117.6936 119.7267 108.2611 105.3928 112.926 104.9952 113.3198 111.3467 110.7016 122.882 126.3957 115.4179 121.5076 123.0721 121.7717 117.4414 120.7215 119.5667 121.0619 119.3706 119.741 120.2157 120.0426 119.5685 119.7187 120.7109 119.4307 119.8435 120.7238 119.4793 119.5543 120.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 76.0835 -164.9432 -48.3626 35.9596 -146.8052 46.1578 -136.7633 172.8102 0.8896 -78.4169 159.65 43.9576 91.9974 -29.9357 -145.6281 -1.2602 -179.7007 -172.7012 8.8583 -0.2689 179.1838 1.0041 179.377 -0.4508 -179.894 30.9519 -152.4458 -84.5103 92.0919 153.2757 -30.1221 -164.1634 -44.0148 74.0585 -43.635 76.5136 -165.4131 80.0978 -159.7536 -41.6803 -166.1285 -47.4544 71.442 69.3393 -171.9866 -53.0902 -53.1205 65.5536 -175.55 177.779 -3.3777 1.1554 179.9987 -176.5021 2.8204 0.4304 179.7529 -1.8908 177.7765 179.1532 -1.1795 -72.8375 50.7227 168.8208 106.0632 -130.3767 -12.2785 -1.3026 179.2669 179.3543 -0.0761 178.1827 1.0018 -1.4894 -178.6703 -176.7502 0.5653 2.6786 179.9942 177.4402 -2.2284 0.4559 -179.2127 -176.9422 2.746 0.1691 179.8573 -0.5251 179.9735 179.1491 -0.3523 -0.7153 179.8004 179.5959 0.1116 -179.8743 -0.025 -0.378 179.4713 -179.5022 0.6486 -0.0226 -179.8718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2704.3184531951 42 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= 692 RedAO= T EigKep= 1.07D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.12D-07 NBFU= 689 Berny optimization. local minimum Step number 49 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00157 0.00298 0.00423 0.00617 0.00750 0.00936 0.01268 0.01667 0.01727 0.01998 0.02133 0.02198 0.02237 0.02253 0.02264 0.02271 0.02273 0.02274 0.02282 0.02285 0.02299 0.02325 0.02342 0.02595 0.02659 0.02742 0.02957 0.04134 0.04363 0.05080 0.05392 0.05614 0.05843 0.05983 0.06686 0.07462 0.08225 0.10184 0.10681 0.11940 0.12987 0.14421 0.14773 0.15429 0.15859 0.15886 0.15968 0.15976 0.16000 0.16012 0.16050 0.16233 0.16263 0.16699 0.18622 0.18826 0.20634 0.21108 0.21829 0.22492 0.22892 0.23187 0.23466 0.23700 0.24526 0.24703 0.24766 0.25100 0.25845 0.26012 0.26991 0.27257 0.28390 0.30337 0.30613 0.31440 0.33295 0.34578 0.34709 0.34804 0.34998 0.35561 0.35688 0.35712 0.35749 0.35761 0.35832 0.35860 0.36030 0.36164 0.36518 0.36543 0.37705 0.41501 0.42197 0.43520 0.43681 0.44289 0.45243 0.46604 0.47357 0.47511 0.47865 0.48060 0.48448 0.48749 0.49338 0.50492 0.50998 0.51272 0.54611 0.54670 0.55369 0.56603 0.57641 0.58268 0.61436 0.62817 0.78616 -5.39294276e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.34091 2.56708 2.55792 2.57094 2.70747 1.82533 2.62208 2.63001 2.57508 2.74741 2.54093 2.49725 2.50698 2.57493 2.91186 2.94089 2.89941 2.67778 2.64780 2.05366 2.05845 2.05708 2.06270 2.06491 2.64054 2.86781 2.62493 2.04053 2.62435 2.04103 2.61516 2.04630 2.03784 2.03884 2.63379 2.62905 2.63125 2.04591 2.63178 2.04639 2.62955 2.04551 2.62870 2.04531 1.88845 2.08230 2.14129 1.90931 2.22540 1.79151 1.79048 1.95967 1.79622 1.88141 1.91976 1.96963 1.92936 2.19674 2.04818 2.03518 1.98482 1.87076 1.89463 1.90544 1.90641 1.90007 1.97312 1.88061 1.92376 1.88215 1.90146 1.90111 2.10337 2.17628 2.00336 2.14910 2.08671 2.04702 2.10470 2.10377 2.07468 2.07506 2.11156 2.09655 2.12406 2.05905 2.09863 1.87546 1.83256 1.97330 1.83080 1.98681 1.95274 1.92853 2.14101 2.21362 2.00480 2.12477 2.15357 2.12910 2.03927 2.11323 2.08389 2.10385 2.09545 2.08832 2.08824 2.10662 2.08165 2.09611 2.10540 2.07820 2.09851 2.10645 2.08060 2.08157 2.12102 1.18220 -3.03742 -0.99791 0.77642 -2.42288 0.68936 -2.51209 3.03484 0.01289 -1.43189 2.74367 0.69392 1.56731 -0.54033 -2.59007 -0.01697 3.13185 -3.03159 0.11723 -0.00503 3.12670 0.01286 -3.13633 -0.00468 -3.13624 0.56100 -2.66809 -1.42801 1.62609 2.69171 -0.53738 -2.94185 -0.85379 1.22207 -0.85048 1.23758 -2.96974 1.33619 -2.85893 -0.78307 -2.92568 -0.84761 1.22482 1.18336 -3.02175 -0.94933 -0.97481 1.10326 -3.10749 3.06877 -0.09439 0.01410 3.13412 -3.05754 0.05464 0.00477 3.11694 -0.02836 3.12200 3.13276 -0.00006 -1.24267 0.90393 2.97577 1.87846 -2.25812 -0.18629 -0.00955 3.12499 -3.12235 0.01220 3.10608 0.02347 -0.04414 -3.12674 -3.08946 -0.00470 0.05911 -3.13931 3.08891 -0.05292 0.00968 -3.13215 -3.08448 0.05683 -0.00217 3.13914 -0.00854 3.14114 3.13329 -0.00022 -0.00632 -3.14069 3.13556 0.00119 3.14142 0.00004 -0.00830 3.13351 -3.13393 0.00744 0.00041 -3.14141 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00006 0.00016 -0.00004 0.00006 -0.00005 -0.00005 0.00004 0.00004 0.00003 0.00007 -0.00005 -0.00002 -0.00010 -0.00011 -0.00012 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 -0.00004 -0.00006 0.00003 -0.00003 -0.00000 -0.00006 -0.00002 0.00004 -0.00000 0.00005 -0.00003 0.00003 -0.00006 -0.00000 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00012 -0.00009 -0.00009 0.00025 0.00027 -0.00020 -0.00019 -0.00001 0.00002 -0.00016 -0.00015 -0.00013 -0.00019 -0.00018 -0.00016 -0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00002 -0.00005 -0.00001 -0.00004 0.00007 -0.00006 0.00006 -0.00006 0.00006 -0.00008 -0.00011 -0.00010 -0.00010 -0.00013 -0.00012 -0.00011 -0.00014 -0.00012 0.00001 0.00002 0.00002 0.00005 0.00007 0.00006 0.00003 0.00005 0.00004 0.00013 0.00019 0.00002 0.00007 -0.00009 -0.00006 0.00001 0.00005 -0.00001 0.00001 -0.00006 -0.00004 -0.00009 -0.00011 -0.00012 -0.00004 -0.00006 -0.00007 -0.00005 -0.00004 -0.00008 -0.00008 -0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00005 0.00003 0.00005 -0.00005 0.00002 -0.00006 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00004 -0.00004 -0.00003 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00000 3.34092 2.56706 2.55792 2.57094 2.70746 1.82533 2.62209 2.63001 2.57510 2.74739 2.54093 2.49725 2.50699 2.57494 2.91187 2.94091 2.89942 2.67777 2.64780 2.05365 2.05845 2.05708 2.06270 2.06491 2.64052 2.86781 2.62494 2.04053 2.62435 2.04103 2.61515 2.04630 2.03784 2.03884 2.63378 2.62905 2.63124 2.04591 2.63177 2.04639 2.62955 2.04551 2.62871 2.04531 1.88845 2.08229 2.14129 1.90932 2.22541 1.79151 1.79048 1.95964 1.79623 1.88143 1.91979 1.96962 1.92934 2.19673 2.04820 2.03518 1.98480 1.87073 1.89463 1.90545 1.90644 1.90007 1.97314 1.88061 1.92377 1.88215 1.90144 1.90110 2.10338 2.17627 2.00336 2.14910 2.08670 2.04703 2.10470 2.10376 2.07470 2.07505 2.11155 2.09656 2.12404 2.05906 2.09864 1.87544 1.83257 1.97332 1.83079 1.98680 1.95274 1.92853 2.14100 2.21363 2.00481 2.12477 2.15356 2.12909 2.03927 2.11324 2.08389 2.10386 2.09544 2.08832 2.08824 2.10663 2.08166 2.09609 2.10541 2.07820 2.09852 2.10645 2.08060 2.08157 2.12102 1.18208 -3.03752 -0.99800 0.77666 -2.42261 0.68916 -2.51228 3.03483 0.01290 -1.43204 2.74352 0.69380 1.56712 -0.54051 -2.59023 -0.01702 3.13183 -3.03162 0.11724 -0.00501 3.12668 0.01292 -3.13631 -0.00474 -3.13624 0.56096 -2.66801 -1.42807 1.62614 2.69166 -0.53732 -2.94194 -0.85391 1.22197 -0.85059 1.23744 -2.96986 1.33609 -2.85907 -0.78319 -2.92567 -0.84759 1.22483 1.18341 -3.02169 -0.94927 -0.97477 1.10331 -3.10746 3.06890 -0.09420 0.01411 3.13419 -3.05763 0.05458 0.00478 3.11699 -0.02837 3.12201 3.13270 -0.00010 -1.24276 0.90383 2.97565 1.87842 -2.25818 -0.18636 -0.00960 3.12495 -3.12243 0.01212 3.10607 0.02345 -0.04416 -3.12679 -3.08943 -0.00465 0.05914 -3.13926 3.08886 -0.05291 0.00963 -3.13214 -3.08445 0.05682 -0.00213 3.13914 -0.00851 3.14117 3.13326 -0.00024 -0.00631 -3.14072 3.13560 0.00119 3.14143 0.00007 -0.00830 3.13352 -3.13396 0.00740 0.00041 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000781 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.187966e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7679 1.3584 1.3536 1.3605 1.4327 0.9659 1.3875 1.3917 1.3627 1.4539 1.3446 1.3215 1.3266 1.3626 1.5409 1.5563 1.5343 1.417 1.4012 1.0868 1.0893 1.0886 1.0915 1.0927 1.3973 1.5176 1.3891 1.0798 1.3887 1.0801 1.3839 1.0829 1.0784 1.0789 1.3937 1.3912 1.3924 1.0827 1.3927 1.0829 1.3915 1.0824 1.391 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.2004 119.3071 122.6871 109.3957 127.5062 102.6462 102.5868 112.2811 102.9156 107.797 109.994 112.8515 110.5441 125.8639 117.3521 116.6074 113.7215 107.1865 108.5543 109.1738 109.2292 108.8661 113.0514 107.7509 110.2231 107.8393 108.9457 108.9257 120.514 124.6917 114.7839 123.1345 119.5596 117.2855 120.5907 120.5369 118.8705 118.8921 120.9832 120.1235 121.6994 117.9749 120.2427 107.4557 104.9979 113.0615 104.8971 113.8357 111.8836 110.4965 122.6711 126.8309 114.8668 121.7403 123.3904 121.9884 116.8414 121.0794 119.398 120.5418 120.0602 119.6522 119.6473 120.7005 119.27 120.0981 120.6303 119.0719 120.236 120.6907 119.2094 119.2653 121.5253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 67.7351 -174.0316 -57.1759 44.4854 -138.8207 39.4975 -143.9324 173.8834 0.7383 -82.0411 157.2004 39.7589 89.8 -30.9585 -148.4 -0.9723 179.4416 -173.6975 6.7165 -0.2882 179.147 0.7366 -179.6988 -0.2684 -179.6931 32.1431 -152.8701 -81.8188 93.168 154.2239 -30.7893 -168.5558 -48.9188 70.0195 -48.7291 70.9079 -170.1538 76.5581 -163.8049 -44.8666 -167.6293 -48.5646 70.1767 67.8015 -173.1338 -54.3924 -55.8524 63.2123 -178.0463 175.8276 -5.408 0.8076 179.5721 -175.184 3.1304 0.2731 178.5875 -1.625 178.8774 179.494 -0.0036 -71.1999 51.7916 170.4989 107.6277 -129.3809 -10.6736 -0.5474 179.049 -178.8976 0.6988 177.9651 1.3449 -2.5291 -179.1492 -177.0132 -0.2692 3.3869 -179.8691 176.9813 -3.0324 0.5548 -179.4589 -176.7277 3.2561 -0.1243 179.8594 -0.4891 179.974 179.5245 -0.0124 -0.3623 -179.9485 179.6541 0.0679 179.9898 0.0025 -0.4757 179.5369 -179.561 0.4264 0.0233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516079494 PCM SMD-Coulomb. 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AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.215162 0.000000 8.750766 2.186487 0.000000 7.221972 2.157039 2.151742 0.000000 10.802823 2.702572 2.712217 4.220502 0.000000 5.914306 5.650883 5.859823 4.818659 6.519587 0.000000 9.884991 5.348060 4.001322 5.491905 3.663845 6.043384 0.000000 10.765788 6.491579 5.321447 6.768613 4.542528 6.664891 1.362674 0.000000 8.887644 6.798477 5.395082 6.353791 5.652331 5.618327 2.194797 2.262163 0.000000 10.319415 3.478259 3.119790 4.505979 1.432730 5.744115 2.521129 3.289646 4.408591 0.000000 8.977255 3.184191 3.057640 3.724011 2.470047 4.210186 2.905846 3.759204 4.127874 1.540887 0.000000 10.343674 4.330361 3.111800 4.896881 2.339098 6.397535 1.453868 2.471933 3.603159 1.556253 2.536950 0.000000 11.489260 4.667238 4.631694 5.922253 2.398033 6.441623 3.182264 3.329821 4.956712 1.534303 2.562158 2.540054 0.000000 7.930011 2.400731 2.407390 2.386011 2.998540 3.698871 3.791372 4.866093 4.739349 2.634520 1.417019 3.377573 3.878727 0.000000 8.918721 4.438928 4.374798 4.768696 3.699256 3.644051 3.178567 3.614413 3.802320 2.514264 1.401155 3.357021 2.873300 2.397844 0.000000 6.767951 3.328297 3.487094 2.621013 4.376576 2.424658 4.665116 5.639401 5.034627 3.896582 2.443589 4.574753 4.972192 1.397311 2.754535 0.000000 7.910924 5.019400 5.057177 4.905440 4.892817 2.375264 4.176494 4.594637 4.153888 3.824451 2.453652 4.558409 4.242651 2.797000 1.389054 2.404097 0.000000 6.755345 4.558115 4.687093 4.001777 5.156638 1.387544 4.818462 5.517945 4.760760 4.358593 2.823857 5.053220 5.118428 2.419947 2.387918 1.388745 1.383881 0.000000 8.208127 1.358441 1.353593 1.360484 2.878163 4.878130 4.487241 5.724342 5.690725 3.185691 2.599786 3.718773 4.598571 1.517581 3.835490 2.456292 4.309254 3.759035 0.000000 8.712247 5.589832 4.087822 5.211612 4.505560 5.372566 1.344605 2.209477 1.326639 3.399847 3.199050 2.510406 4.261459 3.710034 3.303986 4.244258 3.887121 4.313008 4.483983 0.000000 10.170576 7.210025 5.953889 7.145398 5.593984 6.386458 2.095635 1.321487 1.362596 4.276050 4.338262 3.498164 4.419636 5.282509 3.910735 5.767457 4.533432 5.432862 6.275323 2.098687 0.000000 4.524828 6.116425 6.097024 4.807587 7.271920 1.391741 6.630901 7.371709 5.996917 6.583083 5.073167 7.029122 7.476055 4.298681 4.717778 2.941873 3.547753 2.398487 5.206075 5.750227 6.981694 0.000000 4.027356 6.249867 5.745864 4.669951 7.254859 2.436100 6.150614 6.957515 5.309674 6.534662 5.141689 6.670420 7.571771 4.354027 4.925074 3.197059 3.951218 2.923343 5.125957 5.085828 6.465094 1.393739 0.000000 4.026346 6.920726 7.140896 5.563436 8.377117 2.370860 8.002719 8.749856 7.375214 7.796975 6.272258 8.333383 8.670941 5.399530 5.939588 4.005024 4.729437 3.566259 6.152767 7.133818 8.359279 1.391231 2.424865 0.000000 2.731833 7.155094 6.531592 5.316525 8.354350 3.694094 7.205051 8.056144 6.244113 7.724494 6.391515 7.729791 8.848086 5.491132 6.279084 4.380235 5.342522 4.284785 6.015745 6.049408 7.495767 2.405511 1.392395 2.795525 0.000000 2.732228 7.755538 7.794622 6.124769 9.351545 3.653022 8.842817 9.649293 8.076196 8.823072 7.336540 9.208318 9.809196 6.358132 7.105769 5.006240 5.943206 4.750017 6.919082 7.853543 9.181547 2.406698 2.799768 1.392676 2.428060 0.000000 1.767934 7.844023 7.506720 5.997919 9.323789 4.146595 8.477035 9.326736 7.570272 8.773317 7.369341 8.924673 9.869959 6.378655 7.231703 5.141463 6.178775 5.018488 6.841358 7.369291 8.786295 2.756902 2.402006 2.399423 1.391499 1.391047 0.000000 9.861211 3.929733 2.289139 4.238215 2.471444 6.453350 2.056327 3.300481 3.919626 2.171148 2.851641 1.086751 3.458417 3.229582 3.897284 4.429719 4.936544 5.147017 3.192635 2.653925 4.130919 6.898920 6.421444 8.166164 7.351507 8.921905 8.544439 0.000000 11.400914 5.013029 3.860032 5.800530 2.650045 7.442792 2.075603 2.644638 4.239023 2.173725 3.471603 1.089283 2.654568 4.383104 4.222696 5.627573 5.500356 6.090678 4.589234 3.307628 3.856339 8.110195 7.748144 9.415122 8.793526 10.297571 10.002769 1.770066 0.000000 11.500813 5.523466 5.275737 6.524505 3.359483 6.394364 2.913811 2.657753 4.384017 2.201587 2.914265 2.787764 1.088559 4.325640 2.759091 5.248517 4.060042 5.141298 5.260958 3.960437 3.653946 7.454226 7.508659 8.697395 8.804874 9.841317 9.871287 3.829077 2.903348 0.000000 12.397504 5.103187 4.990598 6.520172 2.525405 7.498131 3.615102 3.682299 5.575566 2.136988 3.479461 2.768117 1.091533 4.696959 3.943156 5.898143 5.321964 6.156171 5.164186 4.850743 4.918943 8.492914 8.526371 9.692876 9.763835 10.801801 10.815973 3.653569 2.446560 1.761934 0.000000 11.625119 4.603900 5.054249 6.038771 2.736015 6.294329 4.131563 4.282898 5.737281 2.169600 2.770272 3.493452 1.092703 3.981358 2.944197 4.954146 4.180663 5.038872 4.751601 5.073102 5.257161 7.435005 7.728314 8.526995 9.046342 9.741318 9.954359 4.301274 3.693511 1.775200 1.777398 0.000000 9.825007 5.242854 5.120876 5.765790 3.995326 4.487834 3.118663 3.142838 3.769594 2.677204 2.149882 3.432984 2.475961 3.385828 1.079803 3.833803 2.114387 3.351171 4.735729 3.499161 3.507903 5.613186 5.802406 6.833649 7.157024 8.018122 8.139920 4.215330 4.094368 2.014783 3.522391 2.604681 0.000000 6.054417 3.454086 3.703787 2.208536 5.056727 2.650166 5.532137 6.588328 5.817772 4.785230 3.425174 5.385819 5.949537 2.157000 3.834432 1.080069 3.373860 2.131572 2.620747 5.004921 6.673938 2.716233 2.970508 3.537172 3.919584 4.371840 4.512698 5.067187 6.435754 6.290099 6.825494 5.911764 4.913534 0.000000 11.048668 2.562833 3.289604 4.400861 0.965925 6.506096 4.427719 5.204826 6.325579 1.962199 2.694388 3.201166 2.525424 3.169229 3.810870 4.446235 4.938067 5.189520 3.101624 5.237101 6.236100 7.352969 7.513029 8.367194 8.654112 9.411166 9.522052 3.404906 3.498241 3.574736 2.710820 2.455975 4.112081 5.105836 0.000000 8.160268 6.078535 6.116172 5.947436 5.825636 2.595102 4.771213 4.923910 4.397789 4.668779 3.431278 5.344466 4.832764 3.879799 2.156543 3.385852 1.082855 2.142857 5.391497 4.443870 4.670604 3.806719 4.297467 4.892977 5.661419 6.126021 6.430692 5.823545 6.219481 4.451836 5.912489 4.727194 2.441730 4.265260 5.845731 0.000000 7.901281 5.083473 3.439469 4.378332 4.495561 5.039181 2.129865 3.235810 2.153616 3.616509 3.195194 2.825162 4.764340 3.273313 3.551801 3.717305 3.960059 4.026269 3.850983 1.078380 3.156287 5.217292 4.437716 6.563275 5.298265 7.177741 6.619524 2.564754 3.746029 4.663481 5.374523 5.491786 4.032560 4.306818 5.226146 4.660815 0.000000 10.776652 8.219437 7.026997 8.174230 6.534044 6.988644 3.135950 2.100112 2.153795 5.188437 5.250138 4.488087 5.102237 6.246675 4.636857 6.644624 5.148162 6.150361 7.309468 3.140482 1.078907 7.612940 7.130048 8.960979 8.142777 9.786977 9.408836 5.178007 4.726102 4.196485 5.563641 5.883360 4.077406 7.566304 7.128493 5.075208 4.169624 0.000000 4.881459 5.930112 5.152689 4.471926 6.588598 2.693193 5.140922 5.942213 4.249647 5.773299 4.478606 5.756461 6.818737 3.857761 4.277753 2.949485 3.488460 2.705440 4.709144 4.027863 5.434935 2.155974 1.082651 3.405567 2.149679 3.882395 3.385947 5.535409 6.817002 6.701917 7.739601 7.094008 5.099257 3.012260 6.947029 3.906183 3.406743 6.133282 0.000000 4.888911 7.114700 7.629954 6.005068 8.616040 2.573663 8.524746 9.218131 8.021022 8.071434 6.536698 8.781490 8.823815 5.725881 6.135868 4.345683 4.898840 3.820904 6.520919 7.772001 8.894306 2.144454 3.400110 1.082904 3.878310 2.156892 3.388414 8.690231 9.843942 8.876371 9.861960 8.547280 6.992154 3.937603 8.487062 4.982452 7.272878 9.467548 4.291776 0.000000 2.871680 7.533684 6.611814 5.611276 8.599299 4.579727 7.175736 8.041400 6.105309 7.970002 6.760695 7.764295 9.153493 5.899320 6.730053 4.964982 5.931040 4.977987 6.309968 5.943033 7.426105 3.389224 2.149902 3.877947 1.082436 3.407779 2.154704 7.310047 8.788885 9.085366 10.008815 9.469206 7.565740 4.550592 9.004806 6.279190 5.149498 8.071229 2.477528 4.960742 0.000000 2.873566 8.516470 8.700238 6.913528 10.254128 4.520304 9.900372 10.705694 9.151410 9.780946 8.285159 10.227136 10.747064 7.276681 8.054130 5.917965 6.868283 5.675147 7.774555 8.929242 10.244393 3.390147 3.882092 2.151526 3.408170 1.082331 2.154844 9.932120 11.315921 10.804690 11.744272 10.617974 8.964814 5.225737 10.258261 7.009373 8.247871 10.834109 4.964719 2.490578 4.300862 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877673 0.0971333 0.0868688 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= 706 705 705 706 706 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2679.2265771487 42 42 42 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 -0.0508511688 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 719 A 692 A 692 1109 719 102 102 2663.6967268380 42 42 42 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 -0.0506013638 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 719 A 692 A 692 1109 719 102 102 2686.9063246082 42 42 42 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 -0.0510113910 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 719 A 692 A 692 1109 719 102 102 2682.1597116959 42 42 42 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 -0.0509433725 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 719 A 692 A 692 1109 719 102 102 2679.4340177356 42 42 42 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 -0.0514594672 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 719 A 692 A 692 1109 719 102 102 2676.1782927199 42 42 42 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 -0.0511056128 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 719 A 692 A 692 1109 719 102 102 2666.8927564152 42 42 42 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 -0.0508556375 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 719 A 692 A 692 1109 719 102 102 2671.9720348964 42 42 42 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 -0.0510768849 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 719 A 692 A 692 1109 719 102 102 2675.4927244938 42 42 42 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 -0.0512371979 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 719 A 692 A 692 1109 719 102 102 2675.2750037468 42 42 42 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 -0.0512259007 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 719 A 692 A 692 1109 719 102 102 2675.7197735368 42 42 42 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 -0.0512317125 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 719 A 692 A 692 1109 719 102 102 2676.3131112170 42 42 42 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 -0.0512448274 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 719 A 692 A 692 1109 719 102 102 2679.9416942043 42 42 42 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 -0.0513580243 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 719 A 692 A 692 1109 719 102 102 2691.6546012162 42 42 42 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 -0.0519815829 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 719 A 692 A 692 1109 719 102 102 2680.0864617471 42 42 42 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 -0.0514237534 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 719 A 692 A 692 1109 719 102 102 2677.5648612533 42 42 42 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 -0.0513040699 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 719 A 692 A 692 1109 719 102 102 2675.4919253342 42 42 42 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 -0.0512194670 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 719 A 692 A 692 1109 719 102 102 2677.2919594191 42 42 42 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 -0.0512724192 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 719 A 692 A 692 1109 719 102 102 2677.1236986400 42 42 42 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 -0.0512777393 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 719 A 692 A 692 1109 719 102 102 2676.5288568598 42 42 42 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 -0.0512434935 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 719 A 692 A 692 1109 719 102 102 2676.7984388203 42 42 42 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 -0.0512568953 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 719 A 692 A 692 1109 719 102 102 2675.0909282130 42 42 42 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 -0.0511870586 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 719 A 692 A 692 1109 719 102 102 2674.3108068059 42 42 42 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 -0.0511681691 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 719 A 692 A 692 1109 719 102 102 2675.3723402455 42 42 42 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 -0.0512233264 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 719 A 692 A 692 1109 719 102 102 2678.0835050241 42 42 42 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 -0.0513284584 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 719 A 692 A 692 1109 719 102 102 2677.9534718017 42 42 42 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 -0.0514008383 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 719 A 692 A 692 1109 719 102 102 2676.1692712017 42 42 42 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 -0.0512773366 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 719 A 692 A 692 1109 719 102 102 2675.7495893149 42 42 42 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 -0.0512488065 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 719 A 692 A 692 1109 719 102 102 2676.3974762858 42 42 42 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 -0.0512443357 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 719 A 692 A 692 1109 719 102 102 2674.1730137328 42 42 42 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 -0.0511637669 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 719 A 692 A 692 1109 719 102 102 2676.9785482462 42 42 42 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 -0.0512859908 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 719 A 692 A 692 1109 719 102 102 2676.9973383638 42 42 42 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 -0.0513032696 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 719 A 692 A 692 1109 719 102 102 2677.0002328847 42 42 42 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 -0.0512946295 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 719 A 692 A 692 1109 719 102 102 2677.0331591357 42 42 42 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 -0.0512984308 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 719 A 692 A 692 1109 719 102 102 2676.9256788990 42 42 42 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 -0.0512889539 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 719 A 692 A 692 1109 719 102 102 2677.4568836562 42 42 42 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 -0.0513172111 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 719 A 692 A 692 1109 719 102 102 2678.0201792136 42 42 42 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 -0.0513290591 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 719 A 692 A 692 1109 719 102 102 2678.9563268768 42 42 42 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 -0.0513589279 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 719 A 692 A 692 1109 719 102 102 2679.7843009144 42 42 42 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 -0.0514042597 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 719 A 692 A 692 1109 719 102 102 2678.3913740496 42 42 42 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 -0.0513447786 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 719 A 692 A 692 1109 719 102 102 2679.9338622586 42 42 42 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 -0.0514271776 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 719 A 692 A 692 1109 719 102 102 2680.4779776170 42 42 42 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 -0.0514190624 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 719 A 692 A 692 1109 719 102 102 2679.4726399652 42 42 42 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 -0.0513855089 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 719 A 692 A 692 1109 719 102 102 2678.7287444546 42 42 42 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 -0.0513574317 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 719 A 692 A 692 1109 719 102 102 2680.2646775769 42 42 42 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 -0.0514174115 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 719 A 692 A 692 1109 719 102 102 2680.2911660044 42 42 42 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 -0.0514195589 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 719 A 692 A 692 1109 719 102 102 2680.3316016362 42 42 42 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 -0.0514196567 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 719 A 692 A 692 1109 719 102 102 2680.2775119688 42 42 42 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 -0.0514176221 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= 692 RedAO= T EigKep= 1.15D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.11D-07 NBFU= 689 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.24095570378 -1769.47752234546 -0.236566641676 -1769.78196044664 -0.304438101174 -1769.80161295986 -0.019652513224 -1769.80984651259 -0.008233552726 -1769.81036501020 -0.000518497617 -1769.81041671836 -0.000051708156 -1769.81041946154 -0.000002743182 -1769.81041971810 -0.000000256556 -1769.81041975332 -0.000000035224 -1769.81041975555 -0.000000002228 -1769.81041975644 -0.000000000889 -1769.81041975628 0.000000000159 -1769.81041975627 0.000000000013 -1769.81041975639 -0.000000000128 -1769.81041976 15 1.764550453565e+03 -9.568553001138e+03 3.329915181026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. 9.20549111e-01 3.03298134e-01 1.37625492e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 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 -0.010760476 -0.004817093 0.010093286 0.011687114 -0.011455410 -0.006177475 0.009509056 0.007461291 0.010599315 -0.011532267 -0.009360552 0.008192274 0.008756409 -0.009901523 0.005302145 -0.004125663 0.001921598 -0.011701734 0.003892919 -0.008837157 0.006373563 0.012235209 0.009283093 -0.010999545 -0.013952197 0.006279755 0.002098141 -0.004879747 0.009245162 -0.004265839 0.001805073 -0.001014352 -0.000966322 0.007035913 -0.002548464 0.006003942 0.003767449 0.002294391 -0.004974548 -0.001066407 0.000684566 -0.001063618 0.001784879 0.003804861 -0.004088924 -0.002318858 -0.004739095 0.001987598 -0.001444246 0.002473144 -0.003796826 0.007595498 0.002594303 0.001985416 -0.006595794 0.010111870 -0.008116490 -0.003388386 -0.012223213 0.011933290 -0.005952643 0.014840272 -0.007385343 -0.004818015 -0.003428881 0.005148111 0.002283241 0.004340148 0.002101830 -0.000586042 -0.001721529 -0.004306527 0.000389860 0.002503187 0.004317367 -0.003081293 -0.003890870 -0.001881649 0.005528309 0.002508497 -0.005351797 -0.001510000 -0.002576780 -0.000503528 0.000432255 0.000014805 -0.001411720 -0.001624301 0.000551095 0.000781584 0.000905944 -0.000697751 0.001786241 -0.000804602 -0.001889490 0.000023307 0.000669788 0.000363153 0.000870191 -0.000072936 0.000484503 0.000213532 -0.000072565 -0.002102400 -0.000698724 -0.001427968 -0.000094015 -0.000230640 0.000698205 -0.000694190 -0.000818740 0.000018026 0.000477175 -0.000287566 0.001166086 -0.000144288 -0.001232909 0.001145150 0.000450369 -0.000810964 -0.000509386 0.000143770 0.001040721 -0.000782589 -0.000693956 0.000219569 0.014840272 0.005425547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.81538992556 -1769.81539264216 -0.000002716602 -1769.81539261866 0.000000023502 -1769.81539267931 -0.000000060648 -1769.81539267978 -0.000000000467 -1769.81539267969 0.000000000083 -1769.81539268008 -0.000000000389 -1769.81539268008 0.000000000002 -1769.81539268 8 1.763751902931e+03 -9.519502845869e+03 3.305698875482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT628824.500S Tue Sep 14 05:47:38 2021 8.07314087e-01 3.32806277e-01 1.44251719e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8153927 7.045E-9 6.088E-6 -3.7641616,-5.2306627,8.9948244,3.0097835,-1.0796852,2.6615153 C01 [X(C18H15Cl1F3N3O2)] 0.7430446 -0.181845 -1.5027272 0.000002291 -0.000006187 0.000011688 -0.000001000 0.000006629 -0.000007749 0.000006056 -0.000007509 -0.000011518 0.000004305 -0.000002997 -0.000008660 -0.000003816 -0.000004623 -0.000012434 -0.000004821 0.000005483 0.000000320 0.000000888 -0.000013909 0.000016584 0.000003547 0.000013890 -0.000001308 0.000003192 -0.000001335 0.000017682 0.000001484 -0.000006291 -0.000007237 -0.000002407 0.000003672 0.000002470 0.000004546 -0.000000468 -0.000001591 -0.000005104 0.000004460 -0.000002687 -0.000006095 -0.000002544 -0.000011014 -0.000007688 0.000005409 -0.000002405 0.000001117 0.000000424 -0.000003490 -0.000006457 0.000005042 0.000002233 0.000002385 0.000003644 0.000001703 0.000003598 -0.000008035 -0.000015545 0.000000687 -0.000007089 -0.000003473 0.000005882 -0.000005842 0.000002663 -0.000007149 0.000002946 0.000008375 0.000005096 -0.000004378 0.000006632 -0.000002462 0.000000993 0.000003841 0.000003430 -0.000003240 0.000007194 -0.000001096 -0.000002321 0.000004438 0.000005837 0.000000994 0.000005280 0.000003139 -0.000000786 -0.000006740 0.000002444 -0.000001870 -0.000002600 -0.000003857 0.000005920 -0.000006277 -0.000002270 0.000002281 -0.000008659 -0.000005478 0.000006873 -0.000010033 -0.000001786 0.000003081 0.000000684 0.000001838 -0.000000428 -0.000002569 -0.000004181 0.000002869 -0.000011903 -0.000006317 0.000009851 0.000006672 0.000006441 -0.000006974 0.000003584 0.000000457 0.000000512 0.000012898 0.000001487 -0.000001134 0.000006987 -0.000005011 0.000006569 0.000002286 0.000007678 -0.000005698 0.000008366 -0.000000830 0.000002117 0.000005310 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization mefentrifluconazole CONF10 water EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 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 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 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 0 2 2 2 0 0 0 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 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 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/mefentrifluconazole/water/CONF10/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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7679 1.3584 1.3536 1.3605 1.4327 0.9659 1.3875 1.3917 1.3627 1.4539 1.3446 1.3215 1.3266 1.3626 1.5409 1.5563 1.5343 1.417 1.4012 1.0868 1.0893 1.0886 1.0915 1.0927 1.3973 1.5176 1.3891 1.0798 1.3887 1.0801 1.3839 1.0829 1.0784 1.0789 1.3937 1.3912 1.3924 1.0827 1.3927 1.0829 1.3915 1.0824 1.391 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.2004 119.3071 122.6871 109.3957 127.5062 102.6462 102.5868 112.2811 102.9156 107.797 109.994 112.8515 110.5441 125.8639 117.3521 116.6074 113.7215 107.1865 108.5543 109.1738 109.2292 108.8661 113.0514 107.7509 110.2231 107.8393 108.9457 108.9257 120.514 124.6917 114.7839 123.1345 119.5596 117.2855 120.5907 120.5369 118.8705 118.8921 120.9832 120.1235 121.6994 117.9749 120.2427 107.4557 104.9979 113.0615 104.8971 113.8357 111.8836 110.4965 122.6711 126.8309 114.8668 121.7403 123.3904 121.9884 116.8414 121.0794 119.398 120.5418 120.0602 119.6522 119.6473 120.7005 119.27 120.0981 120.6303 119.0719 120.236 120.6907 119.2094 119.2653 121.5253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 67.7351 -174.0316 -57.1759 44.4854 -138.8207 39.4975 -143.9324 173.8834 0.7383 -82.0411 157.2004 39.7589 89.8 -30.9585 -148.4 -0.9723 179.4416 -173.6975 6.7165 -0.2882 179.147 0.7366 -179.6988 -0.2684 -179.6931 32.1431 -152.8701 -81.8188 93.168 154.2239 -30.7893 -168.5558 -48.9188 70.0195 -48.7291 70.9079 -170.1538 76.5581 -163.8049 -44.8666 -167.6293 -48.5646 70.1767 67.8015 -173.1338 -54.3924 -55.8524 63.2123 -178.0463 175.8276 -5.408 0.8076 179.5721 -175.184 3.1304 0.2731 178.5875 -1.625 178.8774 179.494 -0.0036 -71.1999 51.7916 170.4989 107.6277 -129.3809 -10.6736 -0.5474 179.049 -178.8976 0.6988 177.9651 1.3449 -2.5291 -179.1492 -177.0132 -0.2692 3.3869 -179.8691 176.9813 -3.0324 0.5548 -179.4589 -176.7277 3.2561 -0.1243 179.8594 -0.4891 179.974 179.5245 -0.0124 -0.3623 -179.9485 179.6541 0.0679 179.9898 0.0025 -0.4757 179.5369 -179.561 0.4264 0.0233 -179.9894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00176 0.00381 0.00437 0.00497 0.00525 0.00929 0.00981 0.01524 0.01661 0.01705 0.01733 0.01758 0.01840 0.02013 0.02128 0.02156 0.02413 0.02423 0.02484 0.02621 0.02684 0.02722 0.02832 0.02855 0.02992 0.03098 0.03667 0.04279 0.04441 0.04570 0.05088 0.05223 0.05788 0.05921 0.07011 0.07283 0.07874 0.08604 0.10821 0.10947 0.11159 0.11227 0.11335 0.11607 0.11819 0.11957 0.12204 0.12307 0.12365 0.12624 0.12762 0.14405 0.14777 0.15303 0.16404 0.17340 0.17474 0.17584 0.17738 0.18277 0.18829 0.19215 0.19335 0.19957 0.21417 0.21735 0.22058 0.22362 0.22740 0.23878 0.24488 0.24807 0.25071 0.25274 0.25377 0.27661 0.28077 0.29436 0.30436 0.30699 0.31044 0.31957 0.33292 0.33657 0.33999 0.34492 0.34562 0.34963 0.35393 0.35833 0.36001 0.36084 0.36211 0.36271 0.36301 0.36361 0.36756 0.37124 0.37439 0.38328 0.39271 0.40292 0.40726 0.41298 0.41893 0.43144 0.45856 0.46486 0.46742 0.46958 0.47878 0.48829 0.48917 0.50934 0.51785 0.51837 0.53600 0.55017 0.86765 Angle between quadratic step and forces= 74.07 degrees. 1 2 0.00041577 0.00000006 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.34091 2.56708 2.55792 2.57094 2.70747 1.82533 2.62208 2.63001 2.57508 2.74741 2.54093 2.49725 2.50698 2.57493 2.91186 2.94089 2.89941 2.67778 2.64780 2.05366 2.05845 2.05708 2.06270 2.06491 2.64054 2.86781 2.62493 2.04053 2.62435 2.04103 2.61516 2.04630 2.03784 2.03884 2.63379 2.62905 2.63125 2.04591 2.63178 2.04639 2.62955 2.04551 2.62870 2.04531 1.88845 2.08230 2.14129 1.90931 2.22540 1.79151 1.79048 1.95967 1.79622 1.88141 1.91976 1.96963 1.92936 2.19674 2.04818 2.03518 1.98482 1.87076 1.89463 1.90544 1.90641 1.90007 1.97312 1.88061 1.92376 1.88215 1.90146 1.90111 2.10337 2.17628 2.00336 2.14910 2.08671 2.04702 2.10470 2.10377 2.07468 2.07506 2.11156 2.09655 2.12406 2.05905 2.09863 1.87546 1.83256 1.97330 1.83080 1.98681 1.95274 1.92853 2.14101 2.21362 2.00480 2.12477 2.15357 2.12910 2.03927 2.11323 2.08389 2.10385 2.09545 2.08832 2.08824 2.10662 2.08165 2.09611 2.10540 2.07820 2.09851 2.10645 2.08060 2.08157 2.12102 1.18220 -3.03742 -0.99791 0.77642 -2.42288 0.68936 -2.51209 3.03484 0.01289 -1.43189 2.74367 0.69392 1.56731 -0.54033 -2.59007 -0.01697 3.13185 -3.03159 0.11723 -0.00503 3.12670 0.01286 -3.13633 -0.00468 -3.13624 0.56100 -2.66809 -1.42801 1.62609 2.69171 -0.53738 -2.94185 -0.85379 1.22207 -0.85048 1.23758 -2.96974 1.33619 -2.85893 -0.78307 -2.92568 -0.84761 1.22482 1.18336 -3.02175 -0.94933 -0.97481 1.10326 -3.10749 3.06877 -0.09439 0.01410 3.13412 -3.05754 0.05464 0.00477 3.11694 -0.02836 3.12200 3.13276 -0.00006 -1.24267 0.90393 2.97577 1.87846 -2.25812 -0.18629 -0.00955 3.12499 -3.12235 0.01220 3.10608 0.02347 -0.04414 -3.12674 -3.08946 -0.00470 0.05911 -3.13931 3.08891 -0.05292 0.00968 -3.13215 -3.08448 0.05683 -0.00217 3.13914 -0.00854 3.14114 3.13329 -0.00022 -0.00632 -3.14069 3.13556 0.00119 3.14142 0.00004 -0.00830 3.13351 -3.13393 0.00744 0.00041 -3.14141 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 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-0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00017 -0.00010 -0.00010 0.00027 0.00030 -0.00021 -0.00019 -0.00003 0.00002 -0.00019 -0.00020 -0.00018 -0.00024 -0.00026 -0.00023 -0.00005 0.00000 -0.00000 0.00005 0.00002 -0.00003 0.00006 -0.00000 -0.00005 -0.00000 -0.00020 0.00007 -0.00023 0.00004 -0.00024 0.00003 -0.00011 -0.00012 -0.00010 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 -0.00006 -0.00003 -0.00004 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00038 0.00047 0.00011 0.00020 -0.00030 -0.00021 -0.00005 0.00004 -0.00005 -0.00002 -0.00013 -0.00010 -0.00032 -0.00032 -0.00035 -0.00023 -0.00024 -0.00027 -0.00007 -0.00004 -0.00016 -0.00013 -0.00004 -0.00007 -0.00008 -0.00011 0.00010 0.00013 0.00008 0.00011 -0.00005 0.00002 -0.00006 0.00000 0.00003 0.00000 0.00005 0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00005 0.00002 0.00001 0.00007 -0.00003 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00017 -0.00010 -0.00010 0.00027 0.00030 -0.00021 -0.00019 -0.00003 0.00002 -0.00019 -0.00020 -0.00018 -0.00024 -0.00026 -0.00023 -0.00005 0.00000 -0.00000 0.00005 0.00002 -0.00003 0.00006 -0.00000 -0.00005 -0.00000 -0.00020 0.00007 -0.00023 0.00004 -0.00024 0.00003 -0.00011 -0.00012 -0.00010 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 -0.00006 -0.00003 -0.00004 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00038 0.00047 0.00011 0.00020 -0.00030 -0.00021 -0.00005 0.00004 -0.00005 -0.00002 -0.00013 -0.00010 -0.00032 -0.00032 -0.00035 -0.00023 -0.00024 -0.00027 -0.00007 -0.00004 -0.00016 -0.00013 -0.00004 -0.00007 -0.00008 -0.00011 0.00010 0.00013 0.00008 0.00011 -0.00005 0.00002 -0.00006 0.00000 0.00003 0.00000 0.00005 0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 3.34093 2.56705 2.55792 2.57095 2.70745 1.82533 2.62210 2.63002 2.57513 2.74740 2.54093 2.49724 2.50698 2.57495 2.91187 2.94090 2.89942 2.67777 2.64780 2.05365 2.05845 2.05709 2.06270 2.06491 2.64052 2.86782 2.62494 2.04053 2.62434 2.04103 2.61516 2.04630 2.03785 2.03884 2.63378 2.62905 2.63124 2.04591 2.63178 2.04639 2.62955 2.04551 2.62871 2.04531 1.88844 2.08229 2.14129 1.90931 2.22540 1.79150 1.79047 1.95962 1.79623 1.88143 1.91983 1.96960 1.92934 2.19674 2.04820 2.03518 1.98481 1.87074 1.89461 1.90547 1.90643 1.90007 1.97314 1.88061 1.92376 1.88216 1.90143 1.90110 2.10337 2.17628 2.00335 2.14910 2.08668 2.04705 2.10470 2.10375 2.07470 2.07505 2.11155 2.09656 2.12403 2.05906 2.09864 1.87544 1.83257 1.97334 1.83079 1.98679 1.95273 1.92853 2.14099 2.21363 2.00482 2.12477 2.15356 2.12909 2.03926 2.11324 2.08388 2.10386 2.09544 2.08832 2.08824 2.10663 2.08165 2.09609 2.10541 2.07819 2.09852 2.10645 2.08060 2.08157 2.12102 1.18203 -3.03752 -0.99801 0.77669 -2.42258 0.68915 -2.51229 3.03481 0.01291 -1.43208 2.74346 0.69375 1.56706 -0.54059 -2.59030 -0.01702 3.13185 -3.03159 0.11728 -0.00501 3.12668 0.01291 -3.13634 -0.00473 -3.13624 0.56080 -2.66802 -1.42824 1.62613 2.69147 -0.53735 -2.94197 -0.85391 1.22197 -0.85061 1.23744 -2.96987 1.33606 -2.85907 -0.78319 -2.92574 -0.84765 1.22478 1.18338 -3.02171 -0.94929 -0.97485 1.10325 -3.10752 3.06915 -0.09391 0.01421 3.13433 -3.05784 0.05443 0.00471 3.11698 -0.02841 3.12198 3.13263 -0.00016 -1.24299 0.90361 2.97541 1.87823 -2.25836 -0.18656 -0.00962 3.12495 -3.12251 0.01206 3.10603 0.02340 -0.04422 -3.12685 -3.08936 -0.00457 0.05919 -3.13920 3.08886 -0.05291 0.00962 -3.13215 -3.08445 0.05683 -0.00212 3.13916 -0.00851 3.14117 3.13326 -0.00025 -0.00632 -3.14071 3.13559 0.00120 3.14144 0.00007 -0.00828 3.13353 -3.13397 0.00740 0.00039 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002042 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.953928e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2680.2775119688 42 42 42 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 -0.0514176221 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.215162 0.000000 8.750766 2.186487 0.000000 7.221972 2.157039 2.151742 0.000000 10.802823 2.702572 2.712217 4.220502 0.000000 5.914306 5.650883 5.859823 4.818659 6.519587 0.000000 9.884991 5.348060 4.001322 5.491905 3.663845 6.043384 0.000000 10.765788 6.491579 5.321447 6.768613 4.542528 6.664891 1.362674 0.000000 8.887644 6.798477 5.395082 6.353791 5.652331 5.618327 2.194797 2.262163 0.000000 10.319415 3.478259 3.119790 4.505979 1.432730 5.744115 2.521129 3.289646 4.408591 0.000000 8.977255 3.184191 3.057640 3.724011 2.470047 4.210186 2.905846 3.759204 4.127874 1.540887 0.000000 10.343674 4.330361 3.111800 4.896881 2.339098 6.397535 1.453868 2.471933 3.603159 1.556253 2.536950 0.000000 11.489260 4.667238 4.631694 5.922253 2.398033 6.441623 3.182264 3.329821 4.956712 1.534303 2.562158 2.540054 0.000000 7.930011 2.400731 2.407390 2.386011 2.998540 3.698871 3.791372 4.866093 4.739349 2.634520 1.417019 3.377573 3.878727 0.000000 8.918721 4.438928 4.374798 4.768696 3.699256 3.644051 3.178567 3.614413 3.802320 2.514264 1.401155 3.357021 2.873300 2.397844 0.000000 6.767951 3.328297 3.487094 2.621013 4.376576 2.424658 4.665116 5.639401 5.034627 3.896582 2.443589 4.574753 4.972192 1.397311 2.754535 0.000000 7.910924 5.019400 5.057177 4.905440 4.892817 2.375264 4.176494 4.594637 4.153888 3.824451 2.453652 4.558409 4.242651 2.797000 1.389054 2.404097 0.000000 6.755345 4.558115 4.687093 4.001777 5.156638 1.387544 4.818462 5.517945 4.760760 4.358593 2.823857 5.053220 5.118428 2.419947 2.387918 1.388745 1.383881 0.000000 8.208127 1.358441 1.353593 1.360484 2.878163 4.878130 4.487241 5.724342 5.690725 3.185691 2.599786 3.718773 4.598571 1.517581 3.835490 2.456292 4.309254 3.759035 0.000000 8.712247 5.589832 4.087822 5.211612 4.505560 5.372566 1.344605 2.209477 1.326639 3.399847 3.199050 2.510406 4.261459 3.710034 3.303986 4.244258 3.887121 4.313008 4.483983 0.000000 10.170576 7.210025 5.953889 7.145398 5.593984 6.386458 2.095635 1.321487 1.362596 4.276050 4.338262 3.498164 4.419636 5.282509 3.910735 5.767457 4.533432 5.432862 6.275323 2.098687 0.000000 4.524828 6.116425 6.097024 4.807587 7.271920 1.391741 6.630901 7.371709 5.996917 6.583083 5.073167 7.029122 7.476055 4.298681 4.717778 2.941873 3.547753 2.398487 5.206075 5.750227 6.981694 0.000000 4.027356 6.249867 5.745864 4.669951 7.254859 2.436100 6.150614 6.957515 5.309674 6.534662 5.141689 6.670420 7.571771 4.354027 4.925074 3.197059 3.951218 2.923343 5.125957 5.085828 6.465094 1.393739 0.000000 4.026346 6.920726 7.140896 5.563436 8.377117 2.370860 8.002719 8.749856 7.375214 7.796975 6.272258 8.333383 8.670941 5.399530 5.939588 4.005024 4.729437 3.566259 6.152767 7.133818 8.359279 1.391231 2.424865 0.000000 2.731833 7.155094 6.531592 5.316525 8.354350 3.694094 7.205051 8.056144 6.244113 7.724494 6.391515 7.729791 8.848086 5.491132 6.279084 4.380235 5.342522 4.284785 6.015745 6.049408 7.495767 2.405511 1.392395 2.795525 0.000000 2.732228 7.755538 7.794622 6.124769 9.351545 3.653022 8.842817 9.649293 8.076196 8.823072 7.336540 9.208318 9.809196 6.358132 7.105769 5.006240 5.943206 4.750017 6.919082 7.853543 9.181547 2.406698 2.799768 1.392676 2.428060 0.000000 1.767934 7.844023 7.506720 5.997919 9.323789 4.146595 8.477035 9.326736 7.570272 8.773317 7.369341 8.924673 9.869959 6.378655 7.231703 5.141463 6.178775 5.018488 6.841358 7.369291 8.786295 2.756902 2.402006 2.399423 1.391499 1.391047 0.000000 9.861211 3.929733 2.289139 4.238215 2.471444 6.453350 2.056327 3.300481 3.919626 2.171148 2.851641 1.086751 3.458417 3.229582 3.897284 4.429719 4.936544 5.147017 3.192635 2.653925 4.130919 6.898920 6.421444 8.166164 7.351507 8.921905 8.544439 0.000000 11.400914 5.013029 3.860032 5.800530 2.650045 7.442792 2.075603 2.644638 4.239023 2.173725 3.471603 1.089283 2.654568 4.383104 4.222696 5.627573 5.500356 6.090678 4.589234 3.307628 3.856339 8.110195 7.748144 9.415122 8.793526 10.297571 10.002769 1.770066 0.000000 11.500813 5.523466 5.275737 6.524505 3.359483 6.394364 2.913811 2.657753 4.384017 2.201587 2.914265 2.787764 1.088559 4.325640 2.759091 5.248517 4.060042 5.141298 5.260958 3.960437 3.653946 7.454226 7.508659 8.697395 8.804874 9.841317 9.871287 3.829077 2.903348 0.000000 12.397504 5.103187 4.990598 6.520172 2.525405 7.498131 3.615102 3.682299 5.575566 2.136988 3.479461 2.768117 1.091533 4.696959 3.943156 5.898143 5.321964 6.156171 5.164186 4.850743 4.918943 8.492914 8.526371 9.692876 9.763835 10.801801 10.815973 3.653569 2.446560 1.761934 0.000000 11.625119 4.603900 5.054249 6.038771 2.736015 6.294329 4.131563 4.282898 5.737281 2.169600 2.770272 3.493452 1.092703 3.981358 2.944197 4.954146 4.180663 5.038872 4.751601 5.073102 5.257161 7.435005 7.728314 8.526995 9.046342 9.741318 9.954359 4.301274 3.693511 1.775200 1.777398 0.000000 9.825007 5.242854 5.120876 5.765790 3.995326 4.487834 3.118663 3.142838 3.769594 2.677204 2.149882 3.432984 2.475961 3.385828 1.079803 3.833803 2.114387 3.351171 4.735729 3.499161 3.507903 5.613186 5.802406 6.833649 7.157024 8.018122 8.139920 4.215330 4.094368 2.014783 3.522391 2.604681 0.000000 6.054417 3.454086 3.703787 2.208536 5.056727 2.650166 5.532137 6.588328 5.817772 4.785230 3.425174 5.385819 5.949537 2.157000 3.834432 1.080069 3.373860 2.131572 2.620747 5.004921 6.673938 2.716233 2.970508 3.537172 3.919584 4.371840 4.512698 5.067187 6.435754 6.290099 6.825494 5.911764 4.913534 0.000000 11.048668 2.562833 3.289604 4.400861 0.965925 6.506096 4.427719 5.204826 6.325579 1.962199 2.694388 3.201166 2.525424 3.169229 3.810870 4.446235 4.938067 5.189520 3.101624 5.237101 6.236100 7.352969 7.513029 8.367194 8.654112 9.411166 9.522052 3.404906 3.498241 3.574736 2.710820 2.455975 4.112081 5.105836 0.000000 8.160268 6.078535 6.116172 5.947436 5.825636 2.595102 4.771213 4.923910 4.397789 4.668779 3.431278 5.344466 4.832764 3.879799 2.156543 3.385852 1.082855 2.142857 5.391497 4.443870 4.670604 3.806719 4.297467 4.892977 5.661419 6.126021 6.430692 5.823545 6.219481 4.451836 5.912489 4.727194 2.441730 4.265260 5.845731 0.000000 7.901281 5.083473 3.439469 4.378332 4.495561 5.039181 2.129865 3.235810 2.153616 3.616509 3.195194 2.825162 4.764340 3.273313 3.551801 3.717305 3.960059 4.026269 3.850983 1.078380 3.156287 5.217292 4.437716 6.563275 5.298265 7.177741 6.619524 2.564754 3.746029 4.663481 5.374523 5.491786 4.032560 4.306818 5.226146 4.660815 0.000000 10.776652 8.219437 7.026997 8.174230 6.534044 6.988644 3.135950 2.100112 2.153795 5.188437 5.250138 4.488087 5.102237 6.246675 4.636857 6.644624 5.148162 6.150361 7.309468 3.140482 1.078907 7.612940 7.130048 8.960979 8.142777 9.786977 9.408836 5.178007 4.726102 4.196485 5.563641 5.883360 4.077406 7.566304 7.128493 5.075208 4.169624 0.000000 4.881459 5.930112 5.152689 4.471926 6.588598 2.693193 5.140922 5.942213 4.249647 5.773299 4.478606 5.756461 6.818737 3.857761 4.277753 2.949485 3.488460 2.705440 4.709144 4.027863 5.434935 2.155974 1.082651 3.405567 2.149679 3.882395 3.385947 5.535409 6.817002 6.701917 7.739601 7.094008 5.099257 3.012260 6.947029 3.906183 3.406743 6.133282 0.000000 4.888911 7.114700 7.629954 6.005068 8.616040 2.573663 8.524746 9.218131 8.021022 8.071434 6.536698 8.781490 8.823815 5.725881 6.135868 4.345683 4.898840 3.820904 6.520919 7.772001 8.894306 2.144454 3.400110 1.082904 3.878310 2.156892 3.388414 8.690231 9.843942 8.876371 9.861960 8.547280 6.992154 3.937603 8.487062 4.982452 7.272878 9.467548 4.291776 0.000000 2.871680 7.533684 6.611814 5.611276 8.599299 4.579727 7.175736 8.041400 6.105309 7.970002 6.760695 7.764295 9.153493 5.899320 6.730053 4.964982 5.931040 4.977987 6.309968 5.943033 7.426105 3.389224 2.149902 3.877947 1.082436 3.407779 2.154704 7.310047 8.788885 9.085366 10.008815 9.469206 7.565740 4.550592 9.004806 6.279190 5.149498 8.071229 2.477528 4.960742 0.000000 2.873566 8.516470 8.700238 6.913528 10.254128 4.520304 9.900372 10.705694 9.151410 9.780946 8.285159 10.227136 10.747064 7.276681 8.054130 5.917965 6.868283 5.675147 7.774555 8.929242 10.244393 3.390147 3.882092 2.151526 3.408170 1.082331 2.154844 9.932120 11.315921 10.804690 11.744272 10.617974 8.964814 5.225737 10.258261 7.009373 8.247871 10.834109 4.964719 2.490578 4.300862 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877673 0.0971333 0.0868688 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= 692 RedAO= T EigKep= 1.15D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.11D-07 NBFU= 689 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81539267998 -1769.81539267974 0.000000000243 -1769.81539268 2 1.763751903514e+03 -9.519502842088e+03 3.305698871119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 3.31D+02 6.86D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 6.68D+01 1.46D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 5.83D-01 6.75D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 3.01D-03 4.71D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 7.73D-06 2.03D-04. 124 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.49D-08 8.59D-06. 56 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 2.20D-11 2.77D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 2.87D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 813 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.026 -5.736 311.590 20.961 -13.678 315.421 452.874 -8.321 334.337 21.005 -19.055 345.733 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155971.200S Tue Sep 14 07:14:34 2021 8.07313572e-01 3.32806151e-01 1.44251691e+00 4.38025995e+02 -5.73567039e+00 3.11590210e+02 2.09608204e+01 -1.36779493e+01 3.15421135e+02 -4.2873 -0.0015 -0.0013 -0.0009 3.9260 5.8723 8.5744 20.2775 27.1951 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6675 20.1343 27.0902 35.6107 50.4816 60.0410 89.8353 104.7463 106.5215 124.6690 146.8874 182.0868 184.6114 205.3407 224.2754 257.7103 279.8269 292.6974 300.1687 316.9577 332.7259 345.8961 352.7562 375.0097 384.7496 391.7837 414.4610 427.7149 439.1727 445.8222 471.8653 503.6753 515.9917 521.8993 565.9755 574.2739 584.4335 629.3467 639.2324 660.2150 667.2377 684.7756 687.7848 701.5562 724.4469 746.2050 763.1087 778.9054 822.9856 831.0683 846.8563 862.2145 885.7216 889.0260 904.7667 910.7771 911.5449 931.6688 939.9413 959.3843 970.3145 980.5226 989.7400 1023.2218 1027.2571 1039.4882 1056.5698 1081.2915 1089.7991 1102.7034 1114.0975 1125.7290 1127.6458 1131.8446 1159.7517 1191.5497 1198.2500 1214.0212 1237.3691 1248.6863 1257.9384 1272.9104 1287.2604 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-0.000005009 0.000006568 0.000002286 0.000007679 -0.000005696 0.000008365 -0.000000829 0.000002116 0.000005309 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 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 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 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 0 2 2 2 0 0 0 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 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 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 719 A 692 A 692 1109 719 102 102 2680.2775119687 42 42 42 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 -0.0514176221 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.215162 0.000000 8.750766 2.186487 0.000000 7.221972 2.157039 2.151742 0.000000 10.802823 2.702572 2.712217 4.220502 0.000000 5.914306 5.650883 5.859823 4.818659 6.519587 0.000000 9.884991 5.348060 4.001322 5.491905 3.663845 6.043384 0.000000 10.765788 6.491579 5.321447 6.768613 4.542528 6.664891 1.362674 0.000000 8.887644 6.798477 5.395082 6.353791 5.652331 5.618327 2.194797 2.262163 0.000000 10.319415 3.478259 3.119790 4.505979 1.432730 5.744115 2.521129 3.289646 4.408591 0.000000 8.977255 3.184191 3.057640 3.724011 2.470047 4.210186 2.905846 3.759204 4.127874 1.540887 0.000000 10.343674 4.330361 3.111800 4.896881 2.339098 6.397535 1.453868 2.471933 3.603159 1.556253 2.536950 0.000000 11.489260 4.667238 4.631694 5.922253 2.398033 6.441623 3.182264 3.329821 4.956712 1.534303 2.562158 2.540054 0.000000 7.930011 2.400731 2.407390 2.386011 2.998540 3.698871 3.791372 4.866093 4.739349 2.634520 1.417019 3.377573 3.878727 0.000000 8.918721 4.438928 4.374798 4.768696 3.699256 3.644051 3.178567 3.614413 3.802320 2.514264 1.401155 3.357021 2.873300 2.397844 0.000000 6.767951 3.328297 3.487094 2.621013 4.376576 2.424658 4.665116 5.639401 5.034627 3.896582 2.443589 4.574753 4.972192 1.397311 2.754535 0.000000 7.910924 5.019400 5.057177 4.905440 4.892817 2.375264 4.176494 4.594637 4.153888 3.824451 2.453652 4.558409 4.242651 2.797000 1.389054 2.404097 0.000000 6.755345 4.558115 4.687093 4.001777 5.156638 1.387544 4.818462 5.517945 4.760760 4.358593 2.823857 5.053220 5.118428 2.419947 2.387918 1.388745 1.383881 0.000000 8.208127 1.358441 1.353593 1.360484 2.878163 4.878130 4.487241 5.724342 5.690725 3.185691 2.599786 3.718773 4.598571 1.517581 3.835490 2.456292 4.309254 3.759035 0.000000 8.712247 5.589832 4.087822 5.211612 4.505560 5.372566 1.344605 2.209477 1.326639 3.399847 3.199050 2.510406 4.261459 3.710034 3.303986 4.244258 3.887121 4.313008 4.483983 0.000000 10.170576 7.210025 5.953889 7.145398 5.593984 6.386458 2.095635 1.321487 1.362596 4.276050 4.338262 3.498164 4.419636 5.282509 3.910735 5.767457 4.533432 5.432862 6.275323 2.098687 0.000000 4.524828 6.116425 6.097024 4.807587 7.271920 1.391741 6.630901 7.371709 5.996917 6.583083 5.073167 7.029122 7.476055 4.298681 4.717778 2.941873 3.547753 2.398487 5.206075 5.750227 6.981694 0.000000 4.027356 6.249867 5.745864 4.669951 7.254859 2.436100 6.150614 6.957515 5.309674 6.534662 5.141689 6.670420 7.571771 4.354027 4.925074 3.197059 3.951218 2.923343 5.125957 5.085828 6.465094 1.393739 0.000000 4.026346 6.920726 7.140896 5.563436 8.377117 2.370860 8.002719 8.749856 7.375214 7.796975 6.272258 8.333383 8.670941 5.399530 5.939588 4.005024 4.729437 3.566259 6.152767 7.133818 8.359279 1.391231 2.424865 0.000000 2.731833 7.155094 6.531592 5.316525 8.354350 3.694094 7.205051 8.056144 6.244113 7.724494 6.391515 7.729791 8.848086 5.491132 6.279084 4.380235 5.342522 4.284785 6.015745 6.049408 7.495767 2.405511 1.392395 2.795525 0.000000 2.732228 7.755538 7.794622 6.124769 9.351545 3.653022 8.842817 9.649293 8.076196 8.823072 7.336540 9.208318 9.809196 6.358132 7.105769 5.006240 5.943206 4.750017 6.919082 7.853543 9.181547 2.406698 2.799768 1.392676 2.428060 0.000000 1.767934 7.844023 7.506720 5.997919 9.323789 4.146595 8.477035 9.326736 7.570272 8.773317 7.369341 8.924673 9.869959 6.378655 7.231703 5.141463 6.178775 5.018488 6.841358 7.369291 8.786295 2.756902 2.402006 2.399423 1.391499 1.391047 0.000000 9.861211 3.929733 2.289139 4.238215 2.471444 6.453350 2.056327 3.300481 3.919626 2.171148 2.851641 1.086751 3.458417 3.229582 3.897284 4.429719 4.936544 5.147017 3.192635 2.653925 4.130919 6.898920 6.421444 8.166164 7.351507 8.921905 8.544439 0.000000 11.400914 5.013029 3.860032 5.800530 2.650045 7.442792 2.075603 2.644638 4.239023 2.173725 3.471603 1.089283 2.654568 4.383104 4.222696 5.627573 5.500356 6.090678 4.589234 3.307628 3.856339 8.110195 7.748144 9.415122 8.793526 10.297571 10.002769 1.770066 0.000000 11.500813 5.523466 5.275737 6.524505 3.359483 6.394364 2.913811 2.657753 4.384017 2.201587 2.914265 2.787764 1.088559 4.325640 2.759091 5.248517 4.060042 5.141298 5.260958 3.960437 3.653946 7.454226 7.508659 8.697395 8.804874 9.841317 9.871287 3.829077 2.903348 0.000000 12.397504 5.103187 4.990598 6.520172 2.525405 7.498131 3.615102 3.682299 5.575566 2.136988 3.479461 2.768117 1.091533 4.696959 3.943156 5.898143 5.321964 6.156171 5.164186 4.850743 4.918943 8.492914 8.526371 9.692876 9.763835 10.801801 10.815973 3.653569 2.446560 1.761934 0.000000 11.625119 4.603900 5.054249 6.038771 2.736015 6.294329 4.131563 4.282898 5.737281 2.169600 2.770272 3.493452 1.092703 3.981358 2.944197 4.954146 4.180663 5.038872 4.751601 5.073102 5.257161 7.435005 7.728314 8.526995 9.046342 9.741318 9.954359 4.301274 3.693511 1.775200 1.777398 0.000000 9.825007 5.242854 5.120876 5.765790 3.995326 4.487834 3.118663 3.142838 3.769594 2.677204 2.149882 3.432984 2.475961 3.385828 1.079803 3.833803 2.114387 3.351171 4.735729 3.499161 3.507903 5.613186 5.802406 6.833649 7.157024 8.018122 8.139920 4.215330 4.094368 2.014783 3.522391 2.604681 0.000000 6.054417 3.454086 3.703787 2.208536 5.056727 2.650166 5.532137 6.588328 5.817772 4.785230 3.425174 5.385819 5.949537 2.157000 3.834432 1.080069 3.373860 2.131572 2.620747 5.004921 6.673938 2.716233 2.970508 3.537172 3.919584 4.371840 4.512698 5.067187 6.435754 6.290099 6.825494 5.911764 4.913534 0.000000 11.048668 2.562833 3.289604 4.400861 0.965925 6.506096 4.427719 5.204826 6.325579 1.962199 2.694388 3.201166 2.525424 3.169229 3.810870 4.446235 4.938067 5.189520 3.101624 5.237101 6.236100 7.352969 7.513029 8.367194 8.654112 9.411166 9.522052 3.404906 3.498241 3.574736 2.710820 2.455975 4.112081 5.105836 0.000000 8.160268 6.078535 6.116172 5.947436 5.825636 2.595102 4.771213 4.923910 4.397789 4.668779 3.431278 5.344466 4.832764 3.879799 2.156543 3.385852 1.082855 2.142857 5.391497 4.443870 4.670604 3.806719 4.297467 4.892977 5.661419 6.126021 6.430692 5.823545 6.219481 4.451836 5.912489 4.727194 2.441730 4.265260 5.845731 0.000000 7.901281 5.083473 3.439469 4.378332 4.495561 5.039181 2.129865 3.235810 2.153616 3.616509 3.195194 2.825162 4.764340 3.273313 3.551801 3.717305 3.960059 4.026269 3.850983 1.078380 3.156287 5.217292 4.437716 6.563275 5.298265 7.177741 6.619524 2.564754 3.746029 4.663481 5.374523 5.491786 4.032560 4.306818 5.226146 4.660815 0.000000 10.776652 8.219437 7.026997 8.174230 6.534044 6.988644 3.135950 2.100112 2.153795 5.188437 5.250138 4.488087 5.102237 6.246675 4.636857 6.644624 5.148162 6.150361 7.309468 3.140482 1.078907 7.612940 7.130048 8.960979 8.142777 9.786977 9.408836 5.178007 4.726102 4.196485 5.563641 5.883360 4.077406 7.566304 7.128493 5.075208 4.169624 0.000000 4.881459 5.930112 5.152689 4.471926 6.588598 2.693193 5.140922 5.942213 4.249647 5.773299 4.478606 5.756461 6.818737 3.857761 4.277753 2.949485 3.488460 2.705440 4.709144 4.027863 5.434935 2.155974 1.082651 3.405567 2.149679 3.882395 3.385947 5.535409 6.817002 6.701917 7.739601 7.094008 5.099257 3.012260 6.947029 3.906183 3.406743 6.133282 0.000000 4.888911 7.114700 7.629954 6.005068 8.616040 2.573663 8.524746 9.218131 8.021022 8.071434 6.536698 8.781490 8.823815 5.725881 6.135868 4.345683 4.898840 3.820904 6.520919 7.772001 8.894306 2.144454 3.400110 1.082904 3.878310 2.156892 3.388414 8.690231 9.843942 8.876371 9.861960 8.547280 6.992154 3.937603 8.487062 4.982452 7.272878 9.467548 4.291776 0.000000 2.871680 7.533684 6.611814 5.611276 8.599299 4.579727 7.175736 8.041400 6.105309 7.970002 6.760695 7.764295 9.153493 5.899320 6.730053 4.964982 5.931040 4.977987 6.309968 5.943033 7.426105 3.389224 2.149902 3.877947 1.082436 3.407779 2.154704 7.310047 8.788885 9.085366 10.008815 9.469206 7.565740 4.550592 9.004806 6.279190 5.149498 8.071229 2.477528 4.960742 0.000000 2.873566 8.516470 8.700238 6.913528 10.254128 4.520304 9.900372 10.705694 9.151410 9.780946 8.285159 10.227136 10.747064 7.276681 8.054130 5.917965 6.868283 5.675147 7.774555 8.929242 10.244393 3.390147 3.882092 2.151526 3.408170 1.082331 2.154844 9.932120 11.315921 10.804690 11.744272 10.617974 8.964814 5.225737 10.258261 7.009373 8.247871 10.834109 4.964719 2.490578 4.300862 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877673 0.0971333 0.0868688 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= 692 RedAO= T EigKep= 1.15D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.11D-07 NBFU= 689 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81539268000 -1769.81539268 1 1.763751903396e+03 -9.519502840212e+03 3.305698869361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT1403.100S Tue Sep 14 07:15:27 2021 GINC-DEPAZ04 PAULAPLA 14-Sep-2021 0 Wavefunction mefentrifluconazole CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8153927 RMSD=4.231e-09 Dipole=0.7430438,-0.181845,-1.5027269 Quadrupole=-3.764162,-5.2306614,8.9948234,3.0097812,-1.0796866,2.6615156 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0912698015 -1.807612712 2.0922677234 0 2.8779266704 -2.5694940393 0.1193875395 0 2.6180316394 -1.062250668 1.6818847477 0 1.0516997417 -2.4770347889 1.2635740649 0 4.3446320173 -0.3348110533 -0.2791867782 0 -1.9604693948 -0.490806353 -1.930359477 0 2.5292639503 2.7546832231 0.4845061896 0 2.7354204163 3.9124628996 -0.2039159836 0 0.6154711652 3.8248660325 0.5806356546 0 3.5093521671 0.7529029055 -0.6937952735 0 2.0688895882 0.2995146217 -1.0001295293 0 3.519128018 1.6916932011 0.5473732042 0 4.1865122463 1.4346773164 -1.8899232289 0 1.377113802 -0.7576541303 -0.3584262738 0 1.3382879697 1.0575076334 -1.9247388882 0 0.039121214 -1.0191043101 -0.6648535972 0 0.0019292169 0.8163521354 -2.217076714 0 -0.6446137271 -0.2270040387 -1.5779228277 0 1.9908363739 -1.6965289855 0.6637825013 0 1.260968954 2.7196576122 0.929661218 0 1.5632665262 4.5158574828 -0.1128211854 0 -2.8823426571 -0.804206629 -0.9359381186 0 -2.8850012695 -0.1575775557 0.2987166466 0 -3.8547903998 -1.7464947606 -1.2552523411 0 -3.8709410145 -0.4690509684 1.2312781761 0 -4.8474862227 -2.0535226268 -0.3279798076 0 -4.8403256096 -1.4131544657 0.906884563 0 3.3065817237 1.1072828703 1.4386175122 0 4.5056653451 2.1422829629 0.6486135938 0 3.7413571523 2.3958465997 -2.1408247597 0 5.2312927351 1.6087092613 -1.6261215702 0 4.1460664361 0.7850452144 -2.7676144932 0 1.8120703376 1.8891886361 -2.4245501926 0 -0.4832597866 -1.836098008 -0.1892618147 0 4.4689874879 -0.9244558755 -1.0340807113 0 -0.5336419955 1.4340867093 -2.9271073049 0 0.8652192369 1.8911834838 1.4952727952 0 1.3887115101 5.4860290341 -0.5513851775 0 -2.1290850028 0.5806697559 0.5347568868 0 -3.8319379774 -2.2332486859 -2.2223246829 0 -3.8834932731 0.02595117 2.1938178608 0 -5.6081511933 -2.7857060161 -0.5661733816 Gaussian 16 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 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 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 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 0 2 2 2 0 0 0 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 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 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 719 A 692 A 692 1109 719 102 102 2680.2775119687 42 42 42 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 -0.0514176221 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.215162 0.000000 8.750766 2.186487 0.000000 7.221972 2.157039 2.151742 0.000000 10.802823 2.702572 2.712217 4.220502 0.000000 5.914306 5.650883 5.859823 4.818659 6.519587 0.000000 9.884991 5.348060 4.001322 5.491905 3.663845 6.043384 0.000000 10.765788 6.491579 5.321447 6.768613 4.542528 6.664891 1.362674 0.000000 8.887644 6.798477 5.395082 6.353791 5.652331 5.618327 2.194797 2.262163 0.000000 10.319415 3.478259 3.119790 4.505979 1.432730 5.744115 2.521129 3.289646 4.408591 0.000000 8.977255 3.184191 3.057640 3.724011 2.470047 4.210186 2.905846 3.759204 4.127874 1.540887 0.000000 10.343674 4.330361 3.111800 4.896881 2.339098 6.397535 1.453868 2.471933 3.603159 1.556253 2.536950 0.000000 11.489260 4.667238 4.631694 5.922253 2.398033 6.441623 3.182264 3.329821 4.956712 1.534303 2.562158 2.540054 0.000000 7.930011 2.400731 2.407390 2.386011 2.998540 3.698871 3.791372 4.866093 4.739349 2.634520 1.417019 3.377573 3.878727 0.000000 8.918721 4.438928 4.374798 4.768696 3.699256 3.644051 3.178567 3.614413 3.802320 2.514264 1.401155 3.357021 2.873300 2.397844 0.000000 6.767951 3.328297 3.487094 2.621013 4.376576 2.424658 4.665116 5.639401 5.034627 3.896582 2.443589 4.574753 4.972192 1.397311 2.754535 0.000000 7.910924 5.019400 5.057177 4.905440 4.892817 2.375264 4.176494 4.594637 4.153888 3.824451 2.453652 4.558409 4.242651 2.797000 1.389054 2.404097 0.000000 6.755345 4.558115 4.687093 4.001777 5.156638 1.387544 4.818462 5.517945 4.760760 4.358593 2.823857 5.053220 5.118428 2.419947 2.387918 1.388745 1.383881 0.000000 8.208127 1.358441 1.353593 1.360484 2.878163 4.878130 4.487241 5.724342 5.690725 3.185691 2.599786 3.718773 4.598571 1.517581 3.835490 2.456292 4.309254 3.759035 0.000000 8.712247 5.589832 4.087822 5.211612 4.505560 5.372566 1.344605 2.209477 1.326639 3.399847 3.199050 2.510406 4.261459 3.710034 3.303986 4.244258 3.887121 4.313008 4.483983 0.000000 10.170576 7.210025 5.953889 7.145398 5.593984 6.386458 2.095635 1.321487 1.362596 4.276050 4.338262 3.498164 4.419636 5.282509 3.910735 5.767457 4.533432 5.432862 6.275323 2.098687 0.000000 4.524828 6.116425 6.097024 4.807587 7.271920 1.391741 6.630901 7.371709 5.996917 6.583083 5.073167 7.029122 7.476055 4.298681 4.717778 2.941873 3.547753 2.398487 5.206075 5.750227 6.981694 0.000000 4.027356 6.249867 5.745864 4.669951 7.254859 2.436100 6.150614 6.957515 5.309674 6.534662 5.141689 6.670420 7.571771 4.354027 4.925074 3.197059 3.951218 2.923343 5.125957 5.085828 6.465094 1.393739 0.000000 4.026346 6.920726 7.140896 5.563436 8.377117 2.370860 8.002719 8.749856 7.375214 7.796975 6.272258 8.333383 8.670941 5.399530 5.939588 4.005024 4.729437 3.566259 6.152767 7.133818 8.359279 1.391231 2.424865 0.000000 2.731833 7.155094 6.531592 5.316525 8.354350 3.694094 7.205051 8.056144 6.244113 7.724494 6.391515 7.729791 8.848086 5.491132 6.279084 4.380235 5.342522 4.284785 6.015745 6.049408 7.495767 2.405511 1.392395 2.795525 0.000000 2.732228 7.755538 7.794622 6.124769 9.351545 3.653022 8.842817 9.649293 8.076196 8.823072 7.336540 9.208318 9.809196 6.358132 7.105769 5.006240 5.943206 4.750017 6.919082 7.853543 9.181547 2.406698 2.799768 1.392676 2.428060 0.000000 1.767934 7.844023 7.506720 5.997919 9.323789 4.146595 8.477035 9.326736 7.570272 8.773317 7.369341 8.924673 9.869959 6.378655 7.231703 5.141463 6.178775 5.018488 6.841358 7.369291 8.786295 2.756902 2.402006 2.399423 1.391499 1.391047 0.000000 9.861211 3.929733 2.289139 4.238215 2.471444 6.453350 2.056327 3.300481 3.919626 2.171148 2.851641 1.086751 3.458417 3.229582 3.897284 4.429719 4.936544 5.147017 3.192635 2.653925 4.130919 6.898920 6.421444 8.166164 7.351507 8.921905 8.544439 0.000000 11.400914 5.013029 3.860032 5.800530 2.650045 7.442792 2.075603 2.644638 4.239023 2.173725 3.471603 1.089283 2.654568 4.383104 4.222696 5.627573 5.500356 6.090678 4.589234 3.307628 3.856339 8.110195 7.748144 9.415122 8.793526 10.297571 10.002769 1.770066 0.000000 11.500813 5.523466 5.275737 6.524505 3.359483 6.394364 2.913811 2.657753 4.384017 2.201587 2.914265 2.787764 1.088559 4.325640 2.759091 5.248517 4.060042 5.141298 5.260958 3.960437 3.653946 7.454226 7.508659 8.697395 8.804874 9.841317 9.871287 3.829077 2.903348 0.000000 12.397504 5.103187 4.990598 6.520172 2.525405 7.498131 3.615102 3.682299 5.575566 2.136988 3.479461 2.768117 1.091533 4.696959 3.943156 5.898143 5.321964 6.156171 5.164186 4.850743 4.918943 8.492914 8.526371 9.692876 9.763835 10.801801 10.815973 3.653569 2.446560 1.761934 0.000000 11.625119 4.603900 5.054249 6.038771 2.736015 6.294329 4.131563 4.282898 5.737281 2.169600 2.770272 3.493452 1.092703 3.981358 2.944197 4.954146 4.180663 5.038872 4.751601 5.073102 5.257161 7.435005 7.728314 8.526995 9.046342 9.741318 9.954359 4.301274 3.693511 1.775200 1.777398 0.000000 9.825007 5.242854 5.120876 5.765790 3.995326 4.487834 3.118663 3.142838 3.769594 2.677204 2.149882 3.432984 2.475961 3.385828 1.079803 3.833803 2.114387 3.351171 4.735729 3.499161 3.507903 5.613186 5.802406 6.833649 7.157024 8.018122 8.139920 4.215330 4.094368 2.014783 3.522391 2.604681 0.000000 6.054417 3.454086 3.703787 2.208536 5.056727 2.650166 5.532137 6.588328 5.817772 4.785230 3.425174 5.385819 5.949537 2.157000 3.834432 1.080069 3.373860 2.131572 2.620747 5.004921 6.673938 2.716233 2.970508 3.537172 3.919584 4.371840 4.512698 5.067187 6.435754 6.290099 6.825494 5.911764 4.913534 0.000000 11.048668 2.562833 3.289604 4.400861 0.965925 6.506096 4.427719 5.204826 6.325579 1.962199 2.694388 3.201166 2.525424 3.169229 3.810870 4.446235 4.938067 5.189520 3.101624 5.237101 6.236100 7.352969 7.513029 8.367194 8.654112 9.411166 9.522052 3.404906 3.498241 3.574736 2.710820 2.455975 4.112081 5.105836 0.000000 8.160268 6.078535 6.116172 5.947436 5.825636 2.595102 4.771213 4.923910 4.397789 4.668779 3.431278 5.344466 4.832764 3.879799 2.156543 3.385852 1.082855 2.142857 5.391497 4.443870 4.670604 3.806719 4.297467 4.892977 5.661419 6.126021 6.430692 5.823545 6.219481 4.451836 5.912489 4.727194 2.441730 4.265260 5.845731 0.000000 7.901281 5.083473 3.439469 4.378332 4.495561 5.039181 2.129865 3.235810 2.153616 3.616509 3.195194 2.825162 4.764340 3.273313 3.551801 3.717305 3.960059 4.026269 3.850983 1.078380 3.156287 5.217292 4.437716 6.563275 5.298265 7.177741 6.619524 2.564754 3.746029 4.663481 5.374523 5.491786 4.032560 4.306818 5.226146 4.660815 0.000000 10.776652 8.219437 7.026997 8.174230 6.534044 6.988644 3.135950 2.100112 2.153795 5.188437 5.250138 4.488087 5.102237 6.246675 4.636857 6.644624 5.148162 6.150361 7.309468 3.140482 1.078907 7.612940 7.130048 8.960979 8.142777 9.786977 9.408836 5.178007 4.726102 4.196485 5.563641 5.883360 4.077406 7.566304 7.128493 5.075208 4.169624 0.000000 4.881459 5.930112 5.152689 4.471926 6.588598 2.693193 5.140922 5.942213 4.249647 5.773299 4.478606 5.756461 6.818737 3.857761 4.277753 2.949485 3.488460 2.705440 4.709144 4.027863 5.434935 2.155974 1.082651 3.405567 2.149679 3.882395 3.385947 5.535409 6.817002 6.701917 7.739601 7.094008 5.099257 3.012260 6.947029 3.906183 3.406743 6.133282 0.000000 4.888911 7.114700 7.629954 6.005068 8.616040 2.573663 8.524746 9.218131 8.021022 8.071434 6.536698 8.781490 8.823815 5.725881 6.135868 4.345683 4.898840 3.820904 6.520919 7.772001 8.894306 2.144454 3.400110 1.082904 3.878310 2.156892 3.388414 8.690231 9.843942 8.876371 9.861960 8.547280 6.992154 3.937603 8.487062 4.982452 7.272878 9.467548 4.291776 0.000000 2.871680 7.533684 6.611814 5.611276 8.599299 4.579727 7.175736 8.041400 6.105309 7.970002 6.760695 7.764295 9.153493 5.899320 6.730053 4.964982 5.931040 4.977987 6.309968 5.943033 7.426105 3.389224 2.149902 3.877947 1.082436 3.407779 2.154704 7.310047 8.788885 9.085366 10.008815 9.469206 7.565740 4.550592 9.004806 6.279190 5.149498 8.071229 2.477528 4.960742 0.000000 2.873566 8.516470 8.700238 6.913528 10.254128 4.520304 9.900372 10.705694 9.151410 9.780946 8.285159 10.227136 10.747064 7.276681 8.054130 5.917965 6.868283 5.675147 7.774555 8.929242 10.244393 3.390147 3.882092 2.151526 3.408170 1.082331 2.154844 9.932120 11.315921 10.804690 11.744272 10.617974 8.964814 5.225737 10.258261 7.009373 8.247871 10.834109 4.964719 2.490578 4.300862 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877673 0.0971333 0.0868688 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= 692 RedAO= T EigKep= 1.15D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.11D-07 NBFU= 689 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81539268000 -1769.81539268 1 1.763751903396e+03 -9.519502840212e+03 3.305698869361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4586 278.08 0.1259 0.000 102 103 0.67745 102 104 -0.11412 -1769.65154135 2 Singlet-A 4.7847 259.13 0.1829 0.000 102 103 0.13030 102 104 0.66758 102 105 -0.10970 3 Singlet-A 4.9690 249.51 0.0672 0.000 98 104 -0.12832 99 104 -0.10279 100 106 0.14268 101 103 -0.15770 101 104 0.10670 102 104 0.12722 102 105 0.60970 4 Singlet-A 5.1801 239.35 0.0511 0.000 98 104 0.14059 100 104 0.11710 101 103 0.60658 102 105 0.22278 5 Singlet-A 5.3501 231.74 0.0439 0.000 101 104 0.28641 102 106 0.62490 6 Singlet-A 5.5485 223.46 0.0031 0.000 98 103 -0.15423 99 103 0.56917 100 103 0.33670 7 Singlet-A 5.5601 222.99 0.0015 0.000 100 103 -0.12954 101 104 -0.19912 101 107 0.12613 102 107 0.62852 8 Singlet-A 5.5964 221.54 0.0052 0.000 99 103 -0.27744 100 103 0.37426 100 104 0.10069 101 104 0.28122 101 105 -0.29425 102 105 -0.10665 102 107 0.21669 9 Singlet-A 5.6693 218.69 0.0068 0.000 98 103 0.20329 101 104 -0.10933 101 105 -0.12891 102 108 0.52120 102 109 0.27624 102 110 0.11927 10 Singlet-A 5.6897 217.91 0.0289 0.000 97 103 -0.14081 98 103 -0.22415 99 103 0.19616 100 103 -0.34479 100 105 0.12591 101 103 0.10430 101 104 0.37244 102 106 -0.15811 102 107 0.13679 102 108 0.12302 PT71675.400S Tue Sep 14 07:55:28 2021 GINC-DEPAZ04 PAULAPLA 14-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8153927 RMSD=3.580e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0912698015 -1.807612712 2.0922677234 0 2.8779266704 -2.5694940393 0.1193875395 0 2.6180316394 -1.062250668 1.6818847477 0 1.0516997417 -2.4770347889 1.2635740649 0 4.3446320173 -0.3348110533 -0.2791867782 0 -1.9604693948 -0.490806353 -1.930359477 0 2.5292639503 2.7546832231 0.4845061896 0 2.7354204163 3.9124628996 -0.2039159836 0 0.6154711652 3.8248660325 0.5806356546 0 3.5093521671 0.7529029055 -0.6937952735 0 2.0688895882 0.2995146217 -1.0001295293 0 3.519128018 1.6916932011 0.5473732042 0 4.1865122463 1.4346773164 -1.8899232289 0 1.377113802 -0.7576541303 -0.3584262738 0 1.3382879697 1.0575076334 -1.9247388882 0 0.039121214 -1.0191043101 -0.6648535972 0 0.0019292169 0.8163521354 -2.217076714 0 -0.6446137271 -0.2270040387 -1.5779228277 0 1.9908363739 -1.6965289855 0.6637825013 0 1.260968954 2.7196576122 0.929661218 0 1.5632665262 4.5158574828 -0.1128211854 0 -2.8823426571 -0.804206629 -0.9359381186 0 -2.8850012695 -0.1575775557 0.2987166466 0 -3.8547903998 -1.7464947606 -1.2552523411 0 -3.8709410145 -0.4690509684 1.2312781761 0 -4.8474862227 -2.0535226268 -0.3279798076 0 -4.8403256096 -1.4131544657 0.906884563 0 3.3065817237 1.1072828703 1.4386175122 0 4.5056653451 2.1422829629 0.6486135938 0 3.7413571523 2.3958465997 -2.1408247597 0 5.2312927351 1.6087092613 -1.6261215702 0 4.1460664361 0.7850452144 -2.7676144932 0 1.8120703376 1.8891886361 -2.4245501926 0 -0.4832597866 -1.836098008 -0.1892618147 0 4.4689874879 -0.9244558755 -1.0340807113 0 -0.5336419955 1.4340867093 -2.9271073049 0 0.8652192369 1.8911834838 1.4952727952 0 1.3887115101 5.4860290341 -0.5513851775 0 -2.1290850028 0.5806697559 0.5347568868 0 -3.8319379774 -2.2332486859 -2.2223246829 0 -3.8834932731 0.02595117 2.1938178608 0 -5.6081511933 -2.7857060161 -0.5661733816 Gaussian 16 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 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 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 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 0 2 2 2 0 0 0 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 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 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 1358 A 1196 A 1196 1748 1358 102 102 2680.2775119687 42 42 42 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 -0.0514176221 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.215162 0.000000 8.750766 2.186487 0.000000 7.221972 2.157039 2.151742 0.000000 10.802823 2.702572 2.712217 4.220502 0.000000 5.914306 5.650883 5.859823 4.818659 6.519587 0.000000 9.884991 5.348060 4.001322 5.491905 3.663845 6.043384 0.000000 10.765788 6.491579 5.321447 6.768613 4.542528 6.664891 1.362674 0.000000 8.887644 6.798477 5.395082 6.353791 5.652331 5.618327 2.194797 2.262163 0.000000 10.319415 3.478259 3.119790 4.505979 1.432730 5.744115 2.521129 3.289646 4.408591 0.000000 8.977255 3.184191 3.057640 3.724011 2.470047 4.210186 2.905846 3.759204 4.127874 1.540887 0.000000 10.343674 4.330361 3.111800 4.896881 2.339098 6.397535 1.453868 2.471933 3.603159 1.556253 2.536950 0.000000 11.489260 4.667238 4.631694 5.922253 2.398033 6.441623 3.182264 3.329821 4.956712 1.534303 2.562158 2.540054 0.000000 7.930011 2.400731 2.407390 2.386011 2.998540 3.698871 3.791372 4.866093 4.739349 2.634520 1.417019 3.377573 3.878727 0.000000 8.918721 4.438928 4.374798 4.768696 3.699256 3.644051 3.178567 3.614413 3.802320 2.514264 1.401155 3.357021 2.873300 2.397844 0.000000 6.767951 3.328297 3.487094 2.621013 4.376576 2.424658 4.665116 5.639401 5.034627 3.896582 2.443589 4.574753 4.972192 1.397311 2.754535 0.000000 7.910924 5.019400 5.057177 4.905440 4.892817 2.375264 4.176494 4.594637 4.153888 3.824451 2.453652 4.558409 4.242651 2.797000 1.389054 2.404097 0.000000 6.755345 4.558115 4.687093 4.001777 5.156638 1.387544 4.818462 5.517945 4.760760 4.358593 2.823857 5.053220 5.118428 2.419947 2.387918 1.388745 1.383881 0.000000 8.208127 1.358441 1.353593 1.360484 2.878163 4.878130 4.487241 5.724342 5.690725 3.185691 2.599786 3.718773 4.598571 1.517581 3.835490 2.456292 4.309254 3.759035 0.000000 8.712247 5.589832 4.087822 5.211612 4.505560 5.372566 1.344605 2.209477 1.326639 3.399847 3.199050 2.510406 4.261459 3.710034 3.303986 4.244258 3.887121 4.313008 4.483983 0.000000 10.170576 7.210025 5.953889 7.145398 5.593984 6.386458 2.095635 1.321487 1.362596 4.276050 4.338262 3.498164 4.419636 5.282509 3.910735 5.767457 4.533432 5.432862 6.275323 2.098687 0.000000 4.524828 6.116425 6.097024 4.807587 7.271920 1.391741 6.630901 7.371709 5.996917 6.583083 5.073167 7.029122 7.476055 4.298681 4.717778 2.941873 3.547753 2.398487 5.206075 5.750227 6.981694 0.000000 4.027356 6.249867 5.745864 4.669951 7.254859 2.436100 6.150614 6.957515 5.309674 6.534662 5.141689 6.670420 7.571771 4.354027 4.925074 3.197059 3.951218 2.923343 5.125957 5.085828 6.465094 1.393739 0.000000 4.026346 6.920726 7.140896 5.563436 8.377117 2.370860 8.002719 8.749856 7.375214 7.796975 6.272258 8.333383 8.670941 5.399530 5.939588 4.005024 4.729437 3.566259 6.152767 7.133818 8.359279 1.391231 2.424865 0.000000 2.731833 7.155094 6.531592 5.316525 8.354350 3.694094 7.205051 8.056144 6.244113 7.724494 6.391515 7.729791 8.848086 5.491132 6.279084 4.380235 5.342522 4.284785 6.015745 6.049408 7.495767 2.405511 1.392395 2.795525 0.000000 2.732228 7.755538 7.794622 6.124769 9.351545 3.653022 8.842817 9.649293 8.076196 8.823072 7.336540 9.208318 9.809196 6.358132 7.105769 5.006240 5.943206 4.750017 6.919082 7.853543 9.181547 2.406698 2.799768 1.392676 2.428060 0.000000 1.767934 7.844023 7.506720 5.997919 9.323789 4.146595 8.477035 9.326736 7.570272 8.773317 7.369341 8.924673 9.869959 6.378655 7.231703 5.141463 6.178775 5.018488 6.841358 7.369291 8.786295 2.756902 2.402006 2.399423 1.391499 1.391047 0.000000 9.861211 3.929733 2.289139 4.238215 2.471444 6.453350 2.056327 3.300481 3.919626 2.171148 2.851641 1.086751 3.458417 3.229582 3.897284 4.429719 4.936544 5.147017 3.192635 2.653925 4.130919 6.898920 6.421444 8.166164 7.351507 8.921905 8.544439 0.000000 11.400914 5.013029 3.860032 5.800530 2.650045 7.442792 2.075603 2.644638 4.239023 2.173725 3.471603 1.089283 2.654568 4.383104 4.222696 5.627573 5.500356 6.090678 4.589234 3.307628 3.856339 8.110195 7.748144 9.415122 8.793526 10.297571 10.002769 1.770066 0.000000 11.500813 5.523466 5.275737 6.524505 3.359483 6.394364 2.913811 2.657753 4.384017 2.201587 2.914265 2.787764 1.088559 4.325640 2.759091 5.248517 4.060042 5.141298 5.260958 3.960437 3.653946 7.454226 7.508659 8.697395 8.804874 9.841317 9.871287 3.829077 2.903348 0.000000 12.397504 5.103187 4.990598 6.520172 2.525405 7.498131 3.615102 3.682299 5.575566 2.136988 3.479461 2.768117 1.091533 4.696959 3.943156 5.898143 5.321964 6.156171 5.164186 4.850743 4.918943 8.492914 8.526371 9.692876 9.763835 10.801801 10.815973 3.653569 2.446560 1.761934 0.000000 11.625119 4.603900 5.054249 6.038771 2.736015 6.294329 4.131563 4.282898 5.737281 2.169600 2.770272 3.493452 1.092703 3.981358 2.944197 4.954146 4.180663 5.038872 4.751601 5.073102 5.257161 7.435005 7.728314 8.526995 9.046342 9.741318 9.954359 4.301274 3.693511 1.775200 1.777398 0.000000 9.825007 5.242854 5.120876 5.765790 3.995326 4.487834 3.118663 3.142838 3.769594 2.677204 2.149882 3.432984 2.475961 3.385828 1.079803 3.833803 2.114387 3.351171 4.735729 3.499161 3.507903 5.613186 5.802406 6.833649 7.157024 8.018122 8.139920 4.215330 4.094368 2.014783 3.522391 2.604681 0.000000 6.054417 3.454086 3.703787 2.208536 5.056727 2.650166 5.532137 6.588328 5.817772 4.785230 3.425174 5.385819 5.949537 2.157000 3.834432 1.080069 3.373860 2.131572 2.620747 5.004921 6.673938 2.716233 2.970508 3.537172 3.919584 4.371840 4.512698 5.067187 6.435754 6.290099 6.825494 5.911764 4.913534 0.000000 11.048668 2.562833 3.289604 4.400861 0.965925 6.506096 4.427719 5.204826 6.325579 1.962199 2.694388 3.201166 2.525424 3.169229 3.810870 4.446235 4.938067 5.189520 3.101624 5.237101 6.236100 7.352969 7.513029 8.367194 8.654112 9.411166 9.522052 3.404906 3.498241 3.574736 2.710820 2.455975 4.112081 5.105836 0.000000 8.160268 6.078535 6.116172 5.947436 5.825636 2.595102 4.771213 4.923910 4.397789 4.668779 3.431278 5.344466 4.832764 3.879799 2.156543 3.385852 1.082855 2.142857 5.391497 4.443870 4.670604 3.806719 4.297467 4.892977 5.661419 6.126021 6.430692 5.823545 6.219481 4.451836 5.912489 4.727194 2.441730 4.265260 5.845731 0.000000 7.901281 5.083473 3.439469 4.378332 4.495561 5.039181 2.129865 3.235810 2.153616 3.616509 3.195194 2.825162 4.764340 3.273313 3.551801 3.717305 3.960059 4.026269 3.850983 1.078380 3.156287 5.217292 4.437716 6.563275 5.298265 7.177741 6.619524 2.564754 3.746029 4.663481 5.374523 5.491786 4.032560 4.306818 5.226146 4.660815 0.000000 10.776652 8.219437 7.026997 8.174230 6.534044 6.988644 3.135950 2.100112 2.153795 5.188437 5.250138 4.488087 5.102237 6.246675 4.636857 6.644624 5.148162 6.150361 7.309468 3.140482 1.078907 7.612940 7.130048 8.960979 8.142777 9.786977 9.408836 5.178007 4.726102 4.196485 5.563641 5.883360 4.077406 7.566304 7.128493 5.075208 4.169624 0.000000 4.881459 5.930112 5.152689 4.471926 6.588598 2.693193 5.140922 5.942213 4.249647 5.773299 4.478606 5.756461 6.818737 3.857761 4.277753 2.949485 3.488460 2.705440 4.709144 4.027863 5.434935 2.155974 1.082651 3.405567 2.149679 3.882395 3.385947 5.535409 6.817002 6.701917 7.739601 7.094008 5.099257 3.012260 6.947029 3.906183 3.406743 6.133282 0.000000 4.888911 7.114700 7.629954 6.005068 8.616040 2.573663 8.524746 9.218131 8.021022 8.071434 6.536698 8.781490 8.823815 5.725881 6.135868 4.345683 4.898840 3.820904 6.520919 7.772001 8.894306 2.144454 3.400110 1.082904 3.878310 2.156892 3.388414 8.690231 9.843942 8.876371 9.861960 8.547280 6.992154 3.937603 8.487062 4.982452 7.272878 9.467548 4.291776 0.000000 2.871680 7.533684 6.611814 5.611276 8.599299 4.579727 7.175736 8.041400 6.105309 7.970002 6.760695 7.764295 9.153493 5.899320 6.730053 4.964982 5.931040 4.977987 6.309968 5.943033 7.426105 3.389224 2.149902 3.877947 1.082436 3.407779 2.154704 7.310047 8.788885 9.085366 10.008815 9.469206 7.565740 4.550592 9.004806 6.279190 5.149498 8.071229 2.477528 4.960742 0.000000 2.873566 8.516470 8.700238 6.913528 10.254128 4.520304 9.900372 10.705694 9.151410 9.780946 8.285159 10.227136 10.747064 7.276681 8.054130 5.917965 6.868283 5.675147 7.774555 8.929242 10.244393 3.390147 3.882092 2.151526 3.408170 1.082331 2.154844 9.932120 11.315921 10.804690 11.744272 10.617974 8.964814 5.225737 10.258261 7.009373 8.247871 10.834109 4.964719 2.490578 4.300862 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877673 0.0971333 0.0868688 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= 1196 RedAO= T EigKep= 1.03D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 9.15D-07 NBFU= 1190 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= 1322 1322 1322 1322 1322 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81999907789 -1769.90707990092 -0.087080823027 -1769.90702637338 0.000053527542 -1769.90772734932 -0.000700975940 -1769.90777477801 -0.000047428694 -1769.90777925860 -0.000004480589 -1769.90778021706 -0.000000958466 -1769.90778025576 -0.000000038698 -1769.90778026441 -0.000000008644 -1769.90778026451 -0.000000000108 -1769.90778026516 -0.000000000649 -1769.90778026476 0.000000000408 -1769.90778026 12 1.763292120737e+03 -9.519715380671e+03 3.306278804894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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. PT59124.600S Tue Sep 14 08:28:27 2021 GINC-DEPAZ04 PAULAPLA 14-Sep-2021 0 Single Point mefentrifluconazole CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9077803 RMSD=4.214e-09 Dipole=0.7774895,-0.2093527,-1.4880603 Quadrupole=-3.7450259,-5.242412,8.9874379,2.5877975,-0.5269414,2.7593978 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0912698015 -1.807612712 2.0922677234 0 2.8779266704 -2.5694940393 0.1193875395 0 2.6180316394 -1.062250668 1.6818847477 0 1.0516997417 -2.4770347889 1.2635740649 0 4.3446320173 -0.3348110533 -0.2791867782 0 -1.9604693948 -0.490806353 -1.930359477 0 2.5292639503 2.7546832231 0.4845061896 0 2.7354204163 3.9124628996 -0.2039159836 0 0.6154711652 3.8248660325 0.5806356546 0 3.5093521671 0.7529029055 -0.6937952735 0 2.0688895882 0.2995146217 -1.0001295293 0 3.519128018 1.6916932011 0.5473732042 0 4.1865122463 1.4346773164 -1.8899232289 0 1.377113802 -0.7576541303 -0.3584262738 0 1.3382879697 1.0575076334 -1.9247388882 0 0.039121214 -1.0191043101 -0.6648535972 0 0.0019292169 0.8163521354 -2.217076714 0 -0.6446137271 -0.2270040387 -1.5779228277 0 1.9908363739 -1.6965289855 0.6637825013 0 1.260968954 2.7196576122 0.929661218 0 1.5632665262 4.5158574828 -0.1128211854 0 -2.8823426571 -0.804206629 -0.9359381186 0 -2.8850012695 -0.1575775557 0.2987166466 0 -3.8547903998 -1.7464947606 -1.2552523411 0 -3.8709410145 -0.4690509684 1.2312781761 0 -4.8474862227 -2.0535226268 -0.3279798076 0 -4.8403256096 -1.4131544657 0.906884563 0 3.3065817237 1.1072828703 1.4386175122 0 4.5056653451 2.1422829629 0.6486135938 0 3.7413571523 2.3958465997 -2.1408247597 0 5.2312927351 1.6087092613 -1.6261215702 0 4.1460664361 0.7850452144 -2.7676144932 0 1.8120703376 1.8891886361 -2.4245501926 0 -0.4832597866 -1.836098008 -0.1892618147 0 4.4689874879 -0.9244558755 -1.0340807113 0 -0.5336419955 1.4340867093 -2.9271073049 0 0.8652192369 1.8911834838 1.4952727952 0 1.3887115101 5.4860290341 -0.5513851775 0 -2.1290850028 0.5806697559 0.5347568868 0 -3.8319379774 -2.2332486859 -2.2223246829 0 -3.8834932731 0.02595117 2.1938178608 0 -5.6081511933 -2.7857060161 -0.5661733816