Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization triflumizole_E CONF41 water EM64L-G16RevC.01 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1619,1.497,-.0988;-1.0837,-2.9236,-.6117;-.5617,-2.162,1.3302;-2.5648,-2.8289,.9384;2.1746,1.5129,1.465;2.5881,-.6491,-.4019;.3695,-.4188,-.8294;4.7125,-1.2364,-.2752;1.3227,-.1961,-.0277;1.2279,.4956,1.3168;1.9382,2.6425,.6405;-.9223,.0411,-.5915;3.1027,3.5981,.7707;-1.9007,-.7919,-.0366;-1.2862,1.3225,-.9973;-3.2045,-.34,.1162;2.9298,-1.161,-1.6393;4.4193,3.0193,.2733;3.7152,-.7227,.3737;-1.5324,-2.1755,.4017;-2.5833,1.7771,-.8461;-3.5356,.9403,-.2893;4.233,-1.5087,-1.5369;1.4065,-.2395,2.1058;.2073,.8681,1.4536;1.0006,3.1297,.9355;1.83,2.3446,-.4123;2.8504,4.4917,.1954;3.1967,3.9208,1.8111;-.5426,1.9697,-1.4429;-3.9639,-.9751,.5496;2.2304,-1.2214,-2.4536;4.3409,2.6977,-.7671;5.2153,3.7624,.328;4.7375,2.1583,.8613;3.7471,-.4109,1.4031;-2.8424,2.7776,-1.1634;4.8597,-1.9405,-2.3001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950811/Gau-23382.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950811/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF41/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF41 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7294 1.3371 1.3434 1.3345 1.3975 1.4183 1.3951 1.382 1.3702 1.2652 1.3917 1.296 1.3769 1.515 1.0931 1.095 1.5121 1.097 1.0995 1.3996 1.3926 1.5218 1.0923 1.0933 1.3883 1.4974 1.3827 1.0818 1.3831 1.0807 1.3527 1.0751 1.0918 1.0903 1.0901 1.076 1.3847 1.0812 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.9008 125.777 127.7117 106.4763 122.1996 105.6153 117.1448 116.2996 126.5469 112.5874 107.593 111.7465 108.8631 108.9384 106.9111 108.9601 109.8672 110.9317 110.7576 109.236 107.0812 121.3315 119.791 118.7165 113.4387 107.0824 109.5526 109.8051 110.4243 106.2372 120.4248 119.607 119.9671 121.0521 119.4018 119.5451 119.5955 120.8477 119.5566 105.3998 122.5583 132.0409 111.1885 110.8563 112.1273 107.516 107.5952 107.3415 111.7685 123.3923 124.8224 106.6795 106.8879 112.1845 106.6227 111.7598 112.3244 119.3712 119.7975 120.8313 119.3958 119.7674 120.8367 110.7385 121.7061 127.5554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 69.3686 -170.6806 -53.6142 -173.6033 64.8898 -53.3131 9.0391 -171.9649 -168.5142 10.4818 -178.0428 2.2831 -0.0611 -179.7352 177.7316 -0.844 -0.1986 -178.7742 -176.9218 4.1986 -98.198 86.4739 0.3655 178.9168 -0.4068 179.5305 51.0974 -68.1167 175.6378 -130.0147 110.7713 -5.4743 63.5613 -175.1355 -60.3288 -175.4752 -54.1721 60.6347 -57.7686 63.5346 178.3413 -175.9967 4.3923 -0.6197 179.7693 176.1204 -3.5307 0.6704 -178.9807 56.8888 176.4345 -63.6157 -62.8746 56.671 176.6209 -179.6973 -60.1517 59.7982 0.2826 -179.6086 179.8922 0.0009 -61.1316 58.6378 178.4315 119.2556 -120.9749 -1.1813 -0.3787 179.6744 179.2719 -0.675 179.9036 0.0192 -0.2037 179.9118 0.286 -179.6467 179.9162 -0.0166 -179.8574 0.0266 0.0889 179.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 627 A 604 A 965 627 2157.5745775192 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.14D-07 NBFU= 602 Berny optimization. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00549 0.00808 0.00902 0.01199 0.01444 0.01645 0.01740 0.01749 0.02113 0.02120 0.02183 0.02235 0.02250 0.02260 0.02274 0.02298 0.02302 0.02307 0.02419 0.02506 0.02529 0.02608 0.03249 0.03646 0.04880 0.04929 0.05394 0.05550 0.05614 0.05951 0.06740 0.07448 0.08492 0.10532 0.10721 0.11281 0.11781 0.12301 0.13749 0.14376 0.15620 0.15773 0.15988 0.15999 0.16000 0.16001 0.16002 0.16008 0.16033 0.20583 0.22006 0.22254 0.22334 0.23199 0.23559 0.23647 0.24103 0.24617 0.24877 0.24957 0.24998 0.25000 0.25016 0.25028 0.27412 0.28447 0.28694 0.29730 0.30058 0.31258 0.32690 0.33740 0.33806 0.34070 0.34204 0.34447 0.34481 0.34582 0.34684 0.34803 0.34996 0.35747 0.35849 0.35901 0.36098 0.36279 0.36654 0.38018 0.40467 0.43181 0.43526 0.44416 0.45543 0.46756 0.46806 0.47283 0.47729 0.48308 0.48776 0.49989 0.51129 0.54135 0.55440 0.56703 0.57389 0.65123 0.82302 -5.85316708e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33283 2.56741 2.57386 2.55303 2.67641 2.72650 2.66095 2.63482 2.60921 2.40529 2.65587 2.47292 2.63120 2.87715 2.06402 2.06567 2.86704 2.07222 2.07429 2.65792 2.64429 2.89278 2.06961 2.07027 2.63598 2.83924 2.62465 2.04590 2.62113 2.04278 2.56816 2.03196 2.06913 2.06636 2.06510 2.03301 2.62878 2.04568 2.03776 1.98462 2.20531 2.21980 1.85808 2.12275 1.84208 2.05190 2.02280 2.20848 1.96494 1.87076 1.94326 1.89698 1.89740 1.88844 1.89293 1.90014 1.91466 1.94979 1.92058 1.88558 2.12120 2.08905 2.07014 1.97180 1.87404 1.90241 1.92124 1.92723 1.86322 2.10708 2.09191 2.08402 2.11188 2.07578 2.09550 2.07966 2.10021 2.10331 1.84320 2.12729 2.31263 1.93348 1.93721 1.94356 1.88404 1.87983 1.88333 1.94971 2.13900 2.19439 1.85002 1.85661 1.96486 1.85564 1.95899 1.96888 2.08123 2.09693 2.10503 2.08078 2.08608 2.11633 1.93166 2.12160 2.22993 1.20508 -2.99304 -0.93088 -2.95531 1.20286 -0.85715 0.21071 -2.93541 -2.93069 0.20638 -3.14052 0.01199 0.00091 -3.12976 3.13504 0.00605 -0.00639 -3.13538 -3.07350 0.07316 -1.69532 1.52770 0.00892 3.13743 -0.00832 3.12975 0.91359 -1.15617 3.07518 -2.23299 1.98043 -0.07140 1.13245 -3.02911 -1.01692 -3.05643 -0.93481 1.07739 -0.96202 1.15960 -3.11139 -3.07087 0.09051 -0.00986 -3.13165 3.07481 -0.07520 0.01227 -3.13774 1.00806 3.10088 -1.08366 -1.08670 1.00612 3.10476 -3.13958 -1.04676 1.05189 0.00418 -3.13164 3.12606 -0.00975 -1.08121 1.00457 3.10050 2.07991 -2.11749 -0.02156 -0.00893 3.13081 3.14117 -0.00226 -3.14109 -0.00068 -0.00528 3.13513 0.00447 -3.13332 3.13349 -0.00431 -3.13977 0.00301 0.00368 -3.13672 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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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0.00012 0.00015 0.00017 0.00021 0.00004 0.00006 0.00011 -0.00000 -0.00003 -0.00003 -0.00006 0.00001 0.00005 0.00002 0.00003 0.00008 0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00000 0.00017 0.00010 0.00007 -0.00000 0.00003 0.00005 -0.00001 0.00001 -0.00005 0.00004 0.00004 0.00004 0.00000 -0.00008 0.00005 -0.00002 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00005 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00010 0.00001 0.00001 0.00004 -0.00007 0.00012 -0.00000 0.00004 -0.00000 0.00002 -0.00004 -0.00001 0.00007 -0.00001 -0.00007 -0.00007 -0.00003 0.00002 0.00001 0.00001 0.00006 0.00007 -0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00005 -0.00005 0.00010 -0.00001 -0.00006 -0.00006 0.00037 0.00001 0.00032 -0.00004 -0.00025 -0.00015 -0.00020 -0.00011 0.00020 0.00009 0.00016 0.00005 -0.00049 -0.00008 -0.00039 -0.00032 -0.00005 0.00007 -0.00009 -0.00001 0.00009 0.00011 -0.00002 -0.00031 -0.00029 -0.00042 -0.00007 -0.00012 -0.00006 -0.00001 -0.00006 0.00000 -0.00004 -0.00009 -0.00003 0.00008 0.00008 0.00001 0.00000 -0.00006 -0.00008 0.00001 -0.00001 0.00010 0.00012 0.00016 0.00018 0.00019 0.00023 0.00010 0.00011 0.00015 -0.00001 -0.00004 -0.00000 -0.00003 0.00005 0.00009 0.00007 0.00005 0.00008 0.00006 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00019 0.00010 0.00008 -0.00001 0.00004 0.00004 -0.00000 0.00000 3.33278 2.56745 2.57390 2.55308 2.67642 2.72642 2.66100 2.63480 2.60921 2.40530 2.65589 2.47296 2.63119 2.87719 2.06399 2.06565 2.86708 2.07223 2.07430 2.65794 2.64429 2.89282 2.06960 2.07026 2.63593 2.83922 2.62462 2.04589 2.62114 2.04278 2.56813 2.03196 2.06913 2.06635 2.06510 2.03300 2.62876 2.04568 2.03776 1.98459 2.20533 2.21977 1.85809 2.12274 1.84208 2.05190 2.02276 2.20852 1.96484 1.87077 1.94327 1.89702 1.89734 1.88856 1.89293 1.90019 1.91465 1.94981 1.92053 1.88557 2.12127 2.08904 2.07007 1.97173 1.87401 1.90243 1.92125 1.92725 1.86328 2.10716 2.09189 2.08397 2.11188 2.07577 2.09550 2.07963 2.10021 2.10333 1.84321 2.12727 2.31264 1.93343 1.93724 1.94354 1.88405 1.87982 1.88335 1.94969 2.13898 2.19444 1.85001 1.85658 1.96489 1.85561 1.95902 1.96889 2.08126 2.09693 2.10499 2.08078 2.08609 2.11631 1.93167 2.12161 2.22990 1.20503 -2.99309 -0.93078 -2.95532 1.20280 -0.85722 0.21108 -2.93540 -2.93037 0.20634 -3.14076 0.01184 0.00071 -3.12987 3.13524 0.00614 -0.00623 -3.13533 -3.07399 0.07308 -1.69572 1.52739 0.00887 3.13749 -0.00841 3.12974 0.91369 -1.15606 3.07516 -2.23330 1.98014 -0.07182 1.13238 -3.02924 -1.01698 -3.05643 -0.93486 1.07739 -0.96206 1.15951 -3.11142 -3.07079 0.09059 -0.00985 -3.13165 3.07475 -0.07528 0.01228 -3.13775 1.00817 3.10100 -1.08350 -1.08652 1.00631 3.10500 -3.13948 -1.04665 1.05204 0.00417 -3.13167 3.12606 -0.00978 -1.08116 1.00466 3.10057 2.07996 -2.11740 -0.02150 -0.00897 3.13081 3.14116 -0.00224 -3.14110 -0.00069 -0.00527 3.13514 0.00466 -3.13322 3.13356 -0.00432 -3.13973 0.00305 0.00367 -3.13672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001774 0.000546 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.926359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7637 1.3586 1.362 1.351 1.4163 1.4428 1.4081 1.3943 1.3807 1.2728 1.4054 1.3086 1.3924 1.5225 1.0922 1.0931 1.5172 1.0966 1.0977 1.4065 1.3993 1.5308 1.0952 1.0955 1.3949 1.5025 1.3889 1.0826 1.387 1.081 1.359 1.0753 1.0949 1.0935 1.0928 1.0758 1.3911 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7103 126.3547 127.185 106.4604 121.6244 105.5437 117.5653 115.8976 126.5365 112.583 107.1864 111.3407 108.6891 108.7131 108.1995 108.4571 108.87 109.7018 111.7147 110.041 108.0358 121.5356 119.6939 118.6103 112.9761 107.3747 109.0 110.079 110.4224 106.7548 120.727 119.8575 119.4058 121.0015 118.9333 120.0634 119.1556 120.3329 120.5107 105.6075 121.8846 132.5041 110.7802 110.9938 111.3578 107.9473 107.7066 107.907 111.7102 122.5559 125.7296 105.9981 106.3761 112.5785 106.3206 112.2417 112.8087 119.2455 120.1453 120.6091 119.2197 119.5236 121.2567 110.6758 121.5585 127.7653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 69.0458 -171.4886 -53.3354 -169.3269 68.9187 -49.1113 12.0728 -168.1865 -167.9161 11.8246 -179.9384 0.6872 0.0523 -179.322 179.6244 0.3465 -0.3663 -179.6442 -176.0985 4.1918 -97.1349 87.5308 0.511 179.7613 -0.4767 179.3212 52.3451 -66.2438 176.1948 -127.9409 113.4702 -4.0912 64.8848 -173.5554 -58.2653 -175.1203 -53.5605 61.7297 -55.1194 66.4404 -178.2695 -175.9481 5.186 -0.5647 -179.4306 176.1737 -4.3088 0.7031 -179.7794 57.7578 177.6674 -62.0889 -62.2634 57.6462 177.8899 -179.8844 -59.9748 60.2689 0.2394 -179.4296 179.1103 -0.5587 -61.9488 57.5577 177.6458 119.1703 -121.3232 -1.2351 -0.5119 179.3824 179.976 -0.1297 -179.9709 -0.0388 -0.3026 179.6295 0.2561 -179.5261 179.5355 -0.2467 -179.8954 0.1727 0.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0427825469 PCM SMD-Coulomb. 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0.3512321 0.1488733 0.1172656 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= 622 621 621 621 622 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.75D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 -8.48180909e-01 2.16244745e+00 -3.38044905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014637244 0.005113956 0.001708438 0.006041156 -0.010715339 -0.012510264 0.012069516 -0.000914814 0.010984459 -0.011971972 -0.008758240 0.006398372 0.008867781 0.001444076 0.007889123 -0.002000588 0.000937069 0.001006239 -0.001467896 -0.003946229 -0.007829351 0.015443958 -0.003823196 0.001845737 -0.000567574 0.001533017 0.005418973 -0.009432720 -0.007896252 0.003825954 -0.003131618 0.010414333 -0.007384907 -0.001217707 0.001430790 0.000225146 -0.000189984 0.002834496 0.000797215 -0.001451613 0.000735100 -0.000738613 0.002029966 0.004307379 -0.003040682 -0.004368680 -0.003136906 0.002229091 -0.002905023 -0.002102088 -0.009858213 0.003592782 -0.000853774 -0.000977655 -0.001733198 0.004905702 0.016020584 -0.005411694 0.013909476 -0.001949785 0.000489224 0.004729955 -0.001898061 0.007374304 -0.002959710 -0.000545273 0.004770756 -0.004955508 -0.011614861 0.001323341 -0.000714731 -0.000773199 0.000417876 0.000621266 -0.001199757 -0.000927575 -0.000786956 0.001177106 0.000136428 -0.002116350 0.000466756 -0.000487853 0.001665858 -0.001270369 -0.000133707 -0.000476734 0.001883221 0.001364922 -0.000160479 0.000304513 0.000680025 -0.001374990 0.000390125 -0.000428601 0.000361729 0.000507417 -0.000802775 -0.000864165 -0.002017968 0.001625740 0.001742675 0.000153859 -0.000515276 -0.001858781 0.001315895 -0.001966881 0.000884152 -0.000318215 -0.000785420 0.000995216 -0.000137434 0.000307822 -0.000151002 -0.000483617 0.016020584 0.005105783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21011203328 -1580.21011688085 -0.000004847567 -1580.21011688455 -0.000000003703 -1580.21011693555 -0.000000051000 -1580.21011693647 -0.000000000914 -1580.21011693720 -0.000000000731 -1580.21011693717 0.000000000028 -1580.21011693723 -0.000000000059 -1580.21011693727 -0.000000000040 -1580.21011694 9 1.574851330371e+03 -8.007439760242e+03 2.706315993424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77146.600S 2021-12-12T14:03:57.000 Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.350116 -0.064511 -0.059953 -0.164758 -0.109871 0.365967 0.141423 -0.221399 -0.272939 -0.779115 -0.105191 -0.153890 -0.453740 -0.621610 -0.069370 -0.370895 0.247465 -0.464882 -0.116218 0.706595 -0.709046 0.515927 -0.296693 0.261818 0.199643 0.179361 0.173455 0.168013 0.164277 0.176883 0.184912 0.187808 0.148620 0.153026 0.151795 0.198905 0.189700 0.168372 -0.00000 -101.56302 -24.72630 -24.72179 -24.72129 -19.14146 -14.39282 -14.33529 -14.31382 -10.44296 -10.28791 -10.24767 -10.24227 -10.23944 -10.23754 -10.21807 -10.21331 -10.20683 -10.20621 -10.20042 -10.19594 -10.19362 -10.16303 -10.15051 -9.47756 -7.24210 -7.23243 -7.23211 -1.32870 -1.24235 -1.23759 -1.05587 -1.03848 -0.97469 -0.91210 -0.89326 -0.85234 -0.80096 -0.79173 -0.77000 -0.75818 -0.72792 -0.71934 -0.67963 -0.65911 -0.65184 -0.63099 -0.61051 -0.60752 -0.60183 -0.58863 -0.58344 -0.57062 -0.54134 -0.51961 -0.51160 -0.50100 -0.48899 -0.48720 -0.48370 -0.47895 -0.46772 -0.46212 -0.45570 -0.44912 -0.44471 -0.44083 -0.43750 -0.42737 -0.42686 -0.42189 -0.41824 -0.41520 -0.40351 -0.39896 -0.39040 -0.37105 -0.36060 -0.35425 -0.34741 -0.33779 -0.32947 -0.32686 -0.31623 -0.29691 -0.28710 -0.28606 -0.28233 -0.24975 -0.24255 -0.06010 -0.04540 -0.03253 0.00274 0.00465 0.01283 0.01472 0.02199 0.02594 0.03046 0.03139 0.03606 0.04206 0.04268 0.04358 0.05116 0.05144 0.05585 0.05840 0.06412 0.07024 0.07450 0.07675 0.07810 0.08042 0.08457 0.08672 0.09370 0.09838 0.10221 0.10346 0.10544 0.11121 0.11568 0.11598 0.12225 0.12361 0.12689 0.12947 0.13115 0.13215 0.13768 0.14156 0.14360 0.14637 0.15061 0.15687 0.15838 0.16392 0.16787 0.17020 0.17082 0.17541 0.17653 0.17971 0.18030 0.18143 0.18425 0.19129 0.19360 0.19678 0.20043 0.20096 0.20309 0.20813 0.20999 0.21364 0.21698 0.21824 0.22081 0.22498 0.22814 0.23025 0.23281 0.23355 0.24028 0.24160 0.24543 0.24920 0.25025 0.25051 0.25527 0.25980 0.26425 0.26513 0.26790 0.27109 0.27332 0.27850 0.28114 0.28411 0.28839 0.29134 0.29359 0.29872 0.30048 0.30761 0.31297 0.31436 0.31669 0.31865 0.32236 0.33144 0.33529 0.33889 0.34375 0.34823 0.34912 0.35634 0.35976 0.36185 0.36400 0.37113 0.37752 0.38051 0.39243 0.39908 0.40849 0.41176 0.41430 0.41903 0.42203 0.42543 0.42596 0.43537 0.43894 0.44285 0.44828 0.45090 0.45694 0.45845 0.46720 0.47243 0.48752 0.49304 0.49577 0.49925 0.51497 0.51926 0.52472 0.53762 0.54511 0.54904 0.55993 0.56297 0.57441 0.58172 0.58600 0.59485 0.59782 0.60055 0.60402 0.61354 0.61673 0.61792 0.63091 0.63569 0.64948 0.65333 0.65737 0.66425 0.67105 0.67366 0.67669 0.68110 0.68550 0.69061 0.69523 0.69716 0.70431 0.70912 0.71337 0.71426 0.72155 0.73023 0.73715 0.74690 0.75068 0.76182 0.76358 0.76907 0.77141 0.77671 0.78264 0.79159 0.79644 0.80386 0.81425 0.82051 0.82730 0.84209 0.84904 0.85019 0.85650 0.86523 0.86706 0.87671 0.88722 0.89701 0.90151 0.91032 0.92504 0.93644 0.93727 0.94346 0.94431 0.95641 0.96372 0.97394 0.98021 0.98227 0.99494 1.01079 1.01825 1.02311 1.03025 1.04085 1.04499 1.04930 1.05193 1.05661 1.07750 1.08001 1.09568 1.10094 1.10946 1.11553 1.12468 1.15220 1.15777 1.17371 1.18196 1.19460 1.19862 1.20563 1.21190 1.21505 1.23654 1.26361 1.27245 1.27788 1.28605 1.29139 1.31549 1.33582 1.34503 1.36016 1.37125 1.37687 1.39292 1.40500 1.41224 1.42911 1.43908 1.44451 1.45537 1.47061 1.47260 1.48165 1.49263 1.49656 1.50237 1.51402 1.52788 1.54097 1.54442 1.55386 1.55752 1.56391 1.56850 1.57154 1.57981 1.58861 1.59740 1.60047 1.60485 1.61181 1.61954 1.62302 1.63212 1.63754 1.64447 1.65373 1.66256 1.67241 1.68054 1.68600 1.70358 1.71031 1.71453 1.71710 1.72520 1.73648 1.74019 1.74671 1.75959 1.77385 1.78200 1.79201 1.81183 1.81304 1.81911 1.82602 1.83501 1.84225 1.85394 1.86960 1.88141 1.89259 1.89420 1.90313 1.90798 1.91652 1.93731 1.95677 1.95891 1.95955 1.97281 1.98929 2.01377 2.02026 2.03602 2.05265 2.06706 2.07241 2.07550 2.08456 2.08824 2.11586 2.11948 2.12647 2.13313 2.15680 2.16660 2.17587 2.18506 2.20810 2.22816 2.24675 2.26037 2.26738 2.27684 2.28391 2.29038 2.29484 2.31619 2.32714 2.35450 2.36056 2.36547 2.38975 2.41115 2.42902 2.43140 2.44343 2.46619 2.50395 2.51464 2.52658 2.53688 2.54386 2.55085 2.56390 2.56948 2.57999 2.58731 2.59829 2.60426 2.60942 2.62205 2.62914 2.63975 2.64125 2.68023 2.68175 2.69351 2.69708 2.70722 2.73164 2.73758 2.74486 2.75188 2.76505 2.77444 2.78437 2.79411 2.81474 2.81633 2.82679 2.83206 2.83664 2.84989 2.85713 2.86293 2.88228 2.89687 2.89949 2.91238 2.93238 2.93636 2.94726 2.95953 2.96261 2.98571 2.98988 3.00432 3.03095 3.05323 3.06848 3.08133 3.09909 3.12420 3.13883 3.15846 3.17501 3.19919 3.21169 3.22846 3.27697 3.29949 3.34493 3.36106 3.38378 3.42405 3.45808 3.50156 3.51884 3.57194 3.59151 3.63918 3.69827 3.70478 3.73971 3.74242 3.74513 3.75818 3.76561 3.77721 3.79476 3.80154 3.81375 3.81615 3.82501 3.83389 3.85115 3.86845 3.89655 3.91956 3.92909 3.95387 3.96290 3.97912 4.01392 4.03260 4.08841 4.09660 4.10615 4.12845 4.14508 4.15777 4.17876 4.18679 4.20951 4.33570 4.45753 4.49607 4.69647 4.76581 4.83590 4.91927 4.93956 4.94061 5.14486 5.23303 5.30450 5.40351 5.68360 6.32327 6.36470 6.38569 6.39175 6.41165 6.48705 6.50790 6.72679 6.76044 9.77575 23.48334 23.61386 23.79141 23.85442 23.86965 23.90807 23.91365 23.93104 23.94799 23.95699 23.99408 24.02706 24.07421 24.15885 24.19304 25.83172 26.13433 26.60517 35.51532 35.66583 35.72111 49.94991 66.75969 66.77079 66.83417 215.76747 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.363346 -0.077196 -0.065283 -0.163102 -0.128386 0.377402 0.114087 -0.232666 -0.294932 -0.766406 -0.098416 -0.129420 -0.436110 -0.574976 -0.085596 -0.366884 0.231061 -0.469863 -0.090900 0.659371 -0.748055 0.541915 -0.304702 0.265292 0.200729 0.181861 0.173995 0.169071 0.164978 0.181699 0.188736 0.189712 0.150225 0.153953 0.156265 0.202926 0.193390 0.172877 -0.00000 -8.83472020e-01 2.22211240e+00 -3.79345918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2456 5.6480 -0.9642 6.1541 -175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297 -23.1366 8.7230 14.4136 8.4942 -5.0112 -2.5297 -149.5097 27.2900 12.0608 -5.7261 18.5323 -10.1915 6.1791 -19.6716 -11.6590 9.6295 -9079.8961 -2913.2538 -765.6369 432.0599 -152.1166 116.9547 -36.6966 -45.8066 -16.1598 -1904.9980 -1420.4547 -603.9395 45.1828 -17.7850 -36.0737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1580.2101169 2.59E-9 1.259E-5 -17.9888446,7.4896228,10.4992218,4.8037739,-3.1939685,-2.3349881 C01 [X(C15H15Cl1F3N3O1)] -1.0360385 2.1734971 -0.2544491 0.000014875 0.000003495 -0.000019862 0.000002268 -0.000012705 -0.000008330 -0.000001381 -0.000000728 0.000015005 -0.000016927 -0.000001736 0.000006888 0.000002615 0.000017229 -0.000018959 0.000020301 -0.000024047 -0.000000788 0.000008081 -0.000002009 -0.000013378 -0.000002958 -0.000009688 0.000002392 -0.000007618 0.000038958 -0.000011062 -0.000014457 -0.000008065 0.000034881 -0.000006788 -0.000025510 0.000008672 0.000010547 -0.000015903 0.000008281 0.000002416 0.000020065 0.000009820 -0.000026528 0.000014229 -0.000003010 -0.000009078 0.000003350 -0.000007352 0.000003802 -0.000007382 -0.000003111 0.000021532 -0.000012718 0.000021100 0.000018868 -0.000008093 -0.000000548 -0.000013212 -0.000007100 0.000013574 -0.000013831 0.000048219 -0.000011800 0.000010439 -0.000012800 -0.000005272 0.000001871 0.000016668 -0.000017452 -0.000019459 0.000008847 0.000022929 -0.000001343 0.000012866 -0.000002852 0.000004065 0.000006702 -0.000013518 0.000001313 0.000004244 -0.000008031 0.000006121 -0.000001887 -0.000001482 0.000002441 -0.000011714 -0.000005716 0.000001177 -0.000002398 -0.000007933 0.000004852 -0.000001676 -0.000005767 -0.000002168 0.000008799 -0.000010270 0.000001114 -0.000010994 0.000009145 0.000002408 -0.000004744 0.000005915 -0.000000637 -0.000010235 0.000003399 -0.000002481 -0.000002830 0.000003974 -0.000007791 -0.000000080 0.000010238 0.000003841 0.000001475 -0.000014166 0.000001712 -0.000010101 0.000014445 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1775,1.5661,-.1091;-1.1175,-2.9527,-.5987;-.5728,-2.1646,1.3515;-2.6102,-2.8104,.969;2.1565,1.4996,1.5125;2.6209,-.6688,-.3751;.387,-.4294,-.8379;4.771,-1.2213,-.21;1.3342,-.2264,-.0123;1.222,.4482,1.348;1.8891,2.6486,.6818;-.9133,.0477,-.5994;3.0857,3.579,.7492;-1.909,-.7763,-.0445;-1.2633,1.3397,-1.0072;-3.2155,-.3118,.1074;3.0211,-1.0984,-1.6398;4.3538,2.9658,.1498;3.7311,-.7648,.4401;-1.5614,-2.164,.4146;-2.5612,1.8104,-.8567;-3.5264,.9768,-.3011;4.3341,-1.4262,-1.516;1.4293,-.2921,2.1239;.1966,.803,1.48;.9743,3.1379,1.0371;1.7216,2.3257,-.3538;2.8192,4.494,.2097;3.2561,3.8658,1.7927;-.5017,1.9771,-1.4384;-3.9736,-.9473,.5432;2.344,-1.1139,-2.475;4.1905,2.6787,-.8942;5.1838,3.6771,.1777;4.6599,2.0706,.6967;3.7083,-.5004,1.4827;-2.8144,2.8159,-1.1678;4.998,-1.7941,-2.282; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization triflumizole_E CONF41 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1775,1.5661,-.1091;-1.1175,-2.9527,-.5987;-.5728,-2.1646,1.3515;-2.6102,-2.8104,.969;2.1565,1.4996,1.5125;2.6209,-.6688,-.3751;.387,-.4294,-.8379;4.771,-1.2213,-.21;1.3342,-.2264,-.0123;1.222,.4482,1.348;1.8891,2.6486,.6818;-.9133,.0477,-.5994;3.0857,3.579,.7492;-1.909,-.7763,-.0445;-1.2633,1.3397,-1.0072;-3.2155,-.3118,.1074;3.0211,-1.0984,-1.6398;4.3538,2.9658,.1498;3.7311,-.7648,.4401;-1.5614,-2.164,.4146;-2.5612,1.8104,-.8567;-3.5264,.9768,-.3011;4.3341,-1.4262,-1.516;1.4293,-.2921,2.1239;.1966,.803,1.48;.9743,3.1379,1.0371;1.7216,2.3256,-.3538;2.8192,4.494,.2097;3.2561,3.8658,1.7927;-.5018,1.9771,-1.4384;-3.9736,-.9473,.5432;2.344,-1.1139,-2.475;4.1905,2.6787,-.8942;5.1838,3.6771,.1777;4.6599,2.0706,.6967;3.7083,-.5004,1.4827;-2.8144,2.8159,-1.1678;4.998,-1.7941,-2.282; Optimization triflumizole_E CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF41/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7637 1.3586 1.362 1.351 1.4163 1.4428 1.4081 1.3943 1.3807 1.2728 1.4054 1.3086 1.3924 1.5225 1.0922 1.0931 1.5172 1.0966 1.0977 1.4065 1.3993 1.5308 1.0952 1.0955 1.3949 1.5025 1.3889 1.0826 1.387 1.081 1.359 1.0753 1.0949 1.0935 1.0928 1.0758 1.3911 1.0825 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7103 126.3547 127.185 106.4604 121.6244 105.5437 117.5653 115.8976 126.5365 112.583 107.1864 111.3407 108.6891 108.7131 108.1995 108.4571 108.87 109.7018 111.7147 110.041 108.0358 121.5356 119.6939 118.6103 112.9761 107.3747 109.0 110.079 110.4224 106.7548 120.727 119.8575 119.4058 121.0015 118.9333 120.0634 119.1556 120.3329 120.5107 105.6075 121.8846 132.5041 110.7802 110.9938 111.3578 107.9473 107.7066 107.907 111.7102 122.5559 125.7296 105.9981 106.3761 112.5785 106.3206 112.2417 112.8087 119.2455 120.1453 120.6091 119.2197 119.5236 121.2567 110.6758 121.5585 127.7653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 69.0458 -171.4886 -53.3354 -169.3269 68.9187 -49.1113 12.0728 -168.1865 -167.9161 11.8246 -179.9384 0.6872 0.0523 -179.322 179.6244 0.3465 -0.3663 -179.6442 -176.0985 4.1918 -97.1349 87.5308 0.511 179.7613 -0.4767 179.3212 52.3451 -66.2438 176.1948 -127.9409 113.4702 -4.0912 64.8848 -173.5554 -58.2653 -175.1203 -53.5605 61.7297 -55.1194 66.4404 -178.2695 -175.9481 5.186 -0.5647 -179.4306 176.1737 -4.3088 0.7031 -179.7794 57.7578 177.6674 -62.0889 -62.2634 57.6462 177.8899 -179.8844 -59.9748 60.2689 0.2394 -179.4296 179.1103 -0.5587 -61.9488 57.5577 177.6458 119.1703 -121.3232 -1.2351 -0.5119 179.3824 179.976 -0.1297 -179.9709 -0.0388 -0.3026 179.6295 0.2561 -179.5261 179.5355 -0.2467 -179.8954 0.1727 0.2108 -179.7211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00340 0.00364 0.00438 0.00658 0.00904 0.00992 0.01181 0.01264 0.01490 0.01679 0.01790 0.01934 0.01988 0.02136 0.02320 0.02626 0.02664 0.02725 0.02764 0.03140 0.03554 0.03741 0.03815 0.04467 0.04521 0.04781 0.05157 0.05607 0.05852 0.05951 0.06659 0.07086 0.07679 0.09769 0.09844 0.10456 0.10707 0.10752 0.11207 0.11288 0.11967 0.12003 0.12100 0.12230 0.12504 0.13617 0.14049 0.14091 0.15451 0.15635 0.16799 0.18276 0.19009 0.19545 0.19639 0.20435 0.21649 0.21988 0.23026 0.23400 0.23503 0.23786 0.24021 0.24458 0.24687 0.25116 0.25647 0.27004 0.28673 0.29083 0.31086 0.31150 0.31563 0.31971 0.32262 0.32463 0.32611 0.32962 0.33321 0.33560 0.33649 0.34041 0.34258 0.34929 0.35476 0.36043 0.36179 0.36463 0.37111 0.37570 0.37853 0.38598 0.39093 0.39230 0.41013 0.42084 0.44167 0.44994 0.45902 0.46703 0.46804 0.48003 0.49899 0.50408 0.51333 0.57974 0.87296 Angle between quadratic step and forces= 70.35 degrees. 1 2 0.00041820 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33283 2.56741 2.57386 2.55303 2.67641 2.72650 2.66095 2.63482 2.60921 2.40529 2.65587 2.47292 2.63120 2.87715 2.06402 2.06567 2.86704 2.07222 2.07429 2.65792 2.64429 2.89278 2.06961 2.07027 2.63598 2.83924 2.62465 2.04590 2.62113 2.04278 2.56816 2.03196 2.06913 2.06636 2.06510 2.03301 2.62878 2.04568 2.03776 1.98462 2.20531 2.21980 1.85808 2.12275 1.84208 2.05190 2.02280 2.20848 1.96494 1.87076 1.94326 1.89698 1.89740 1.88844 1.89293 1.90014 1.91466 1.94979 1.92058 1.88558 2.12120 2.08905 2.07014 1.97180 1.87404 1.90241 1.92124 1.92723 1.86322 2.10708 2.09191 2.08402 2.11188 2.07578 2.09550 2.07966 2.10021 2.10331 1.84320 2.12729 2.31263 1.93348 1.93721 1.94356 1.88404 1.87983 1.88333 1.94971 2.13900 2.19439 1.85002 1.85661 1.96486 1.85564 1.95899 1.96888 2.08123 2.09693 2.10503 2.08078 2.08608 2.11633 1.93166 2.12160 2.22993 1.20508 -2.99304 -0.93088 -2.95531 1.20286 -0.85715 0.21071 -2.93541 -2.93069 0.20638 -3.14052 0.01199 0.00091 -3.12976 3.13504 0.00605 -0.00639 -3.13538 -3.07350 0.07316 -1.69532 1.52770 0.00892 3.13743 -0.00832 3.12975 0.91359 -1.15617 3.07518 -2.23299 1.98043 -0.07140 1.13245 -3.02911 -1.01692 -3.05643 -0.93481 1.07739 -0.96202 1.15960 -3.11139 -3.07087 0.09051 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-0.00000 0.00008 0.00004 0.00010 0.00006 0.00004 0.00004 0.00001 0.00001 -0.00007 0.00005 0.00004 0.00005 0.00001 -0.00010 0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00004 -0.00007 -0.00003 -0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00005 -0.00008 -0.00000 -0.00001 0.00003 -0.00005 0.00013 0.00001 0.00005 0.00001 -0.00002 -0.00005 -0.00001 0.00004 0.00001 -0.00006 -0.00006 -0.00004 0.00002 0.00000 0.00001 0.00007 0.00006 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00002 0.00017 -0.00015 -0.00016 -0.00019 0.00077 0.00057 0.00040 0.00020 -0.00036 -0.00038 -0.00006 -0.00007 0.00032 0.00033 0.00002 0.00002 -0.00017 0.00005 -0.00038 -0.00031 0.00003 0.00002 -0.00007 -0.00003 -0.00009 -0.00005 -0.00019 -0.00031 -0.00027 -0.00041 -0.00001 -0.00007 0.00001 0.00005 -0.00001 0.00006 0.00000 -0.00006 0.00001 0.00008 0.00011 0.00002 0.00005 -0.00007 -0.00008 -0.00001 -0.00002 0.00023 0.00023 0.00026 0.00032 0.00032 0.00035 0.00022 0.00023 0.00026 -0.00000 -0.00003 -0.00003 -0.00006 0.00002 0.00004 0.00002 0.00005 0.00007 0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00000 -0.00000 0.00008 0.00004 0.00010 0.00006 0.00004 0.00004 0.00001 0.00001 3.33277 2.56746 2.57390 2.55308 2.67642 2.72639 2.66099 2.63477 2.60917 2.40529 2.65589 2.47294 2.63117 2.87718 2.06399 2.06565 2.86708 2.07223 2.07429 2.65793 2.64429 2.89282 2.06959 2.07025 2.63594 2.83917 2.62462 2.04589 2.62113 2.04278 2.56812 2.03196 2.06912 2.06634 2.06509 2.03301 2.62874 2.04568 2.03776 1.98460 2.20530 2.21978 1.85810 2.12272 1.84208 2.05188 2.02276 2.20853 1.96486 1.87075 1.94325 1.89701 1.89735 1.88856 1.89294 1.90019 1.91467 1.94977 1.92053 1.88557 2.12124 2.08906 2.07008 1.97175 1.87400 1.90243 1.92124 1.92724 1.86329 2.10715 2.09188 2.08399 2.11188 2.07578 2.09550 2.07962 2.10022 2.10333 1.84319 2.12727 2.31265 1.93343 1.93723 1.94354 1.88405 1.87984 1.88335 1.94969 2.13900 2.19442 1.85000 1.85658 1.96490 1.85561 1.95901 1.96890 2.08126 2.09694 2.10499 2.08078 2.08609 2.11632 1.93167 2.12160 2.22991 1.20511 -2.99302 -0.93071 -2.95546 1.20270 -0.85734 0.21148 -2.93484 -2.93029 0.20658 -3.14088 0.01162 0.00086 -3.12983 3.13536 0.00638 -0.00638 -3.13536 -3.07367 0.07321 -1.69571 1.52739 0.00895 3.13745 -0.00839 3.12972 0.91351 -1.15622 3.07499 -2.23330 1.98016 -0.07181 1.13245 -3.02918 -1.01691 -3.05637 -0.93481 1.07745 -0.96202 1.15954 -3.11138 -3.07079 0.09063 -0.00984 -3.13161 3.07474 -0.07529 0.01226 -3.13776 1.00829 3.10111 -1.08339 -1.08639 1.00644 3.10511 -3.13935 -1.04653 1.05215 0.00418 -3.13166 3.12603 -0.00981 -1.08119 1.00461 3.10053 2.07996 -2.11742 -0.02150 -0.00895 3.13082 3.14117 -0.00224 -3.14111 -0.00070 -0.00528 3.13513 0.00455 -3.13329 3.13358 -0.00425 -3.13973 0.00305 0.00369 -3.13672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001750 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.726682e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7637 1.3586 1.362 1.351 1.4163 1.4428 1.4081 1.3943 1.3807 1.2728 1.4054 1.3086 1.3924 1.5225 1.0922 1.0931 1.5172 1.0966 1.0977 1.4065 1.3993 1.5308 1.0952 1.0955 1.3949 1.5025 1.3889 1.0826 1.387 1.081 1.359 1.0753 1.0949 1.0935 1.0928 1.0758 1.3911 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7103 126.3547 127.185 106.4604 121.6244 105.5437 117.5653 115.8976 126.5365 112.583 107.1864 111.3407 108.6891 108.7131 108.1995 108.4571 108.87 109.7018 111.7147 110.041 108.0358 121.5356 119.6939 118.6103 112.9761 107.3747 109.0 110.079 110.4224 106.7548 120.727 119.8575 119.4058 121.0015 118.9333 120.0634 119.1556 120.3329 120.5107 105.6075 121.8846 132.5041 110.7802 110.9938 111.3578 107.9473 107.7066 107.907 111.7102 122.5559 125.7296 105.9981 106.3761 112.5785 106.3206 112.2417 112.8087 119.2455 120.1453 120.6091 119.2197 119.5236 121.2567 110.6758 121.5585 127.7653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 69.0458 -171.4886 -53.3354 -169.3269 68.9187 -49.1113 12.0728 -168.1865 -167.9161 11.8246 -179.9384 0.6872 0.0523 -179.322 179.6244 0.3465 -0.3663 -179.6442 -176.0985 4.1918 -97.1349 87.5308 0.511 179.7613 -0.4767 179.3212 52.3451 -66.2438 176.1948 -127.9409 113.4702 -4.0912 64.8848 -173.5554 -58.2653 -175.1203 -53.5605 61.7297 -55.1194 66.4404 -178.2695 -175.9481 5.186 -0.5647 -179.4306 176.1737 -4.3088 0.7031 -179.7794 57.7578 177.6674 -62.0889 -62.2634 57.6462 177.8899 -179.8844 -59.9748 60.2689 0.2394 -179.4296 179.1103 -0.5587 -61.9488 57.5577 177.6458 119.1703 -121.3232 -1.2351 -0.5119 179.3824 179.976 -0.1297 -179.9709 -0.0388 -0.3026 179.6295 0.2561 -179.5261 179.5355 -0.2467 -179.8954 0.1727 0.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2146.0960117240 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431023901 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.094543 0.000000 6.103658 2.172775 0.000000 5.187127 2.169343 2.171296 0.000000 7.511449 5.916036 4.571807 6.449277 0.000000 8.116667 4.386505 3.926554 5.810080 2.912174 0.000000 5.956239 2.947521 2.953852 4.232830 3.518016 2.293829 0.000000 10.332122 6.150050 5.646576 7.641821 4.147972 2.226126 4.499001 0.000000 6.754652 3.713192 3.041915 4.816495 2.445430 1.408113 1.272825 3.583329 0.000000 6.657870 4.563881 3.169818 5.044579 1.416297 2.484672 2.499110 4.220130 1.522521 0.000000 7.192694 6.484953 5.447605 7.080047 1.442800 3.557809 3.747013 4.906815 3.009212 2.393940 0.000000 4.552962 3.007390 2.969204 3.675306 3.998987 3.613033 1.405428 5.837240 2.339078 2.917633 4.032361 0.000000 8.548040 7.883289 6.836321 8.562415 2.401982 4.418549 5.086115 5.177113 4.257689 3.692385 1.517173 5.502757 0.000000 4.021682 2.381323 2.379432 2.378311 4.912461 4.543183 2.453832 6.696857 3.289688 3.638921 5.165575 1.406510 6.674186 0.000000 4.022382 4.314313 4.280221 4.789856 4.250785 4.418137 2.425210 6.603520 3.192088 3.538183 3.808352 1.399297 5.197347 2.412710 0.000000 2.724468 3.446017 3.458973 2.711370 5.840693 5.867139 3.726290 8.044378 4.552107 4.669924 5.928818 2.434938 7.433329 1.394901 2.789465 0.000000 8.755520 4.652969 4.795850 6.438003 4.175364 1.394284 2.833543 2.263147 2.500888 3.815133 4.550944 4.227892 5.252478 5.191745 4.969864 6.524270 0.000000 9.637026 8.094685 7.213590 9.084737 2.972297 4.060652 5.313974 4.223163 4.397031 4.193114 2.541317 6.067852 1.530795 7.298173 5.961035 8.248530 4.636380 0.000000 9.224830 5.419812 4.616588 6.683991 2.959187 1.380732 3.595643 1.308613 2.497868 2.930998 3.886230 4.828143 4.402304 5.660857 5.609539 6.969252 2.222933 3.793350 0.000000 5.221504 1.358612 1.362030 1.351007 5.333875 4.511129 2.893704 6.432550 3.510152 3.929635 5.927789 2.517892 7.395171 1.502462 3.792928 2.502233 5.133681 7.834156 5.474322 0.000000 2.731961 4.983877 4.962937 4.968618 5.288339 5.764781 3.702599 7.960615 4.476198 4.585813 4.782794 2.426750 6.131403 2.788564 1.388904 2.421022 6.343223 7.082753 6.921462 4.290915 0.000000 1.763659 4.618707 4.617660 4.098140 5.988103 6.364096 4.192813 8.584055 5.015616 5.054334 5.752265 2.789305 7.182863 2.398923 2.398340 1.387043 6.997643 8.139794 7.500177 3.773299 1.391088 0.000000 10.069984 5.735145 5.731107 7.504344 4.740686 2.193295 4.127156 1.392371 3.563712 4.626128 5.235708 5.527026 5.633913 6.447050 6.264142 7.802196 1.359011 4.697298 2.151208 6.247284 7.645683 8.308878 0.000000 7.217313 4.580128 2.848020 4.898310 2.028063 2.794075 3.142847 4.180553 2.139337 1.092232 3.307426 3.608318 4.429286 4.010102 4.440371 5.063690 4.165221 4.802461 2.890758 3.920473 5.406412 5.661239 4.793029 0.000000 5.655835 4.489264 3.068423 4.603911 2.080283 3.388933 2.632035 5.280057 2.140294 1.093108 2.628294 2.475145 4.072669 3.041681 2.933500 3.843049 4.618001 4.871268 4.003983 3.609551 3.752397 4.130717 5.573572 1.770211 0.000000 6.452072 6.644328 5.532506 6.945158 2.075462 4.381381 4.072584 5.913759 3.542469 2.718973 1.096574 3.973719 2.176090 4.980353 3.524101 5.506249 5.413011 3.498269 4.815311 5.909927 4.224736 5.168854 6.215907 3.626750 2.500518 0.000000 6.945112 5.998467 5.322988 6.847830 2.086710 3.126646 3.099315 4.679787 2.603742 2.582776 1.097666 3.491703 2.155943 4.785256 3.210649 5.616351 3.881525 2.755339 3.770843 5.614720 4.342910 5.418775 4.717234 3.616232 2.829610 1.775581 0.000000 8.521929 8.462028 7.559560 9.132914 3.332114 5.199652 5.590490 6.053957 4.953475 4.496245 2.119819 5.861450 1.095193 7.085001 5.300715 7.715215 5.893739 2.166547 5.342289 7.972542 6.106435 7.273166 6.349941 5.338874 4.702725 2.434667 2.494860 0.000000 8.946078 8.446283 7.156882 8.925471 2.624215 5.066130 5.796604 5.673076 4.868018 4.001962 2.141096 6.138756 1.095540 7.183513 5.886049 7.885069 6.039861 2.171155 4.847423 7.840040 6.714573 7.663731 6.333602 4.553608 4.340417 2.511499 3.055204 1.758243 0.000000 4.878433 5.038649 4.994224 5.758574 4.000234 4.228730 2.634738 6.288146 3.203129 3.615709 3.265332 2.143821 4.496769 3.391833 1.082641 3.872097 4.680740 5.203454 5.381796 4.658891 2.146562 3.382677 5.913888 4.644201 3.222292 3.107090 2.498198 4.481072 5.303640 0.000000 2.862125 3.671964 3.701486 2.347594 6.671262 6.663950 4.603313 8.781286 5.385336 5.439678 6.879085 3.414847 8.388292 2.153446 3.870448 1.080995 7.328980 9.209404 7.707545 2.704792 3.399939 2.148234 8.572549 5.667459 4.618673 6.435438 6.629651 8.709932 8.774799 4.953081 0.000000 8.327827 4.345493 4.924723 6.267576 4.771294 2.164264 2.641671 3.321482 2.805701 4.279486 4.932430 3.934063 5.741790 4.910080 4.602875 6.182216 1.075266 5.250962 3.247096 4.970285 5.935639 6.599806 2.231084 4.760409 4.891577 5.682276 4.088678 6.235568 6.621350 4.327482 7.003501 0.000000 9.466463 7.744350 7.154649 8.935920 3.364381 3.733496 4.912241 4.001895 4.168371 4.337564 2.789424 5.749582 2.175211 7.061337 5.616836 8.049508 4.023650 1.094937 3.721462 7.632065 6.807421 7.924514 4.154202 5.055544 5.010575 3.779460 2.551882 2.528655 3.082396 4.775493 9.048022 4.504725 0.000000 10.578112 9.179528 8.284999 10.171537 3.960735 5.075549 6.395651 4.930993 5.485656 5.243223 3.488120 7.138025 2.176787 8.377946 6.959332 9.298629 5.548488 1.093471 4.680788 8.925920 8.033707 9.131724 5.443705 5.799861 5.901571 4.330054 3.754473 2.501933 2.521821 6.150402 10.265364 6.168887 1.769868 0.000000 9.883223 7.764611 6.763563 8.760807 2.694112 3.579176 5.182877 3.416230 4.103460 3.856833 2.830455 6.068945 2.180834 7.197491 6.206511 8.248880 4.264604 1.092805 2.994638 7.530932 7.390869 8.319030 4.150826 4.249188 4.705423 3.852078 3.130830 3.081928 2.528734 5.586547 9.147048 5.056044 1.766623 1.767691 0.000000 9.260783 5.799490 4.595028 6.747109 2.531634 2.159279 4.052324 2.124639 2.818926 2.664483 3.723904 5.098527 4.191303 5.827745 5.856808 7.061579 3.252668 3.769353 1.075820 5.628312 7.079546 7.596343 3.200183 2.376600 3.745813 4.572832 3.912352 5.230272 4.400511 5.691718 7.752074 4.230947 3.998617 4.618622 2.851893 0.000000 2.875323 6.039942 6.014737 6.021832 5.798831 6.504892 4.570525 8.646084 5.272753 5.313057 5.056892 3.405906 6.250449 3.871086 2.147335 3.401404 7.042500 7.289820 7.632174 5.373406 1.082528 2.154188 8.319726 6.205209 4.486496 4.395389 4.634449 6.037527 6.835081 2.474902 4.293378 6.615200 7.011563 8.156216 7.739289 7.782612 0.000000 10.934042 6.447857 6.661300 8.335852 5.772403 3.248567 5.020882 2.161739 4.586104 5.697603 6.179575 6.416122 6.458681 7.331361 7.116785 8.681466 2.191963 5.383778 3.174061 7.101659 8.495058 9.179656 1.078334 5.865444 6.629563 7.178501 5.605804 7.106047 7.188285 6.721657 9.443975 2.746561 4.752279 6.001546 4.891068 4.184508 9.139293 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1829,1.8246,-.2385;-1.4438,-2.9831,-.4581;-.8475,-2.127,1.4478;-2.9243,-2.6513,1.0924;2.1279,1.344,1.4179;2.443,-.953,-.3444;.2313,-.5865,-.8299;4.5498,-1.642,-.1389;1.1897,-.4035,-.0125;1.1232,.3518,1.3078;1.941,2.4606,.5236;-1.0331,-.0085,-.6243;3.1988,3.3087,.5448;-2.0837,-.7299,-.0291;-1.2928,1.2798,-1.1047;-3.3552,-.1688,.0908;2.8136,-1.4787,-1.5814;4.4221,2.5773,-.0138;3.5433,-1.0796,.4801;-1.833,-2.1105,.5078;-2.5554,1.8464,-.9865;-3.5761,1.1133,-.3899;4.1008,-1.8887,-1.4336;1.2784,-.3567,2.1244;.1246,.7832,1.4151;1.0618,3.0307,.847;1.7524,2.0928,-.4932;2.9966,4.2085,-.0458;3.3879,3.6408,1.5715;-.4889,1.8383,-1.5671;-4.1557,-.7254,.5576;2.1377,-1.4941,-2.4175;4.2402,2.2445,-1.041;5.2992,3.2303,-.0216;4.6653,1.695,.5833;3.5381,-.7567,1.5063;-2.7384,2.848,-1.354;4.7383,-2.3435,-2.175; 0.3512321 0.1488733 0.1172656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.75D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21011693729 -1580.21011694 1 1.574851331173e+03 -8.007439761622e+03 2.706315994001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.89D+02 5.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.34D+01 1.17D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.67D-01 4.90D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.76D-03 4.38D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.81D-06 2.08D-04. 107 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.66D-08 1.07D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.57D-11 3.89D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.69D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 729 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.332 -44.160 279.896 -4.422 -8.120 248.148 396.797 -40.097 293.732 -2.890 -10.601 268.405 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89782.500S 2021-12-12T15:06:22.000 -101.56302 -24.72630 -24.72179 -24.72129 -19.14146 -14.39282 -14.33529 -14.31382 -10.44296 -10.28791 -10.24767 -10.24227 -10.23944 -10.23754 -10.21807 -10.21331 -10.20683 -10.20621 -10.20042 -10.19594 -10.19362 -10.16303 -10.15051 -9.47756 -7.24210 -7.23243 -7.23211 -1.32870 -1.24235 -1.23759 -1.05587 -1.03848 -0.97469 -0.91210 -0.89326 -0.85234 -0.80096 -0.79173 -0.77000 -0.75818 -0.72792 -0.71934 -0.67963 -0.65911 -0.65184 -0.63099 -0.61051 -0.60752 -0.60183 -0.58863 -0.58344 -0.57062 -0.54134 -0.51961 -0.51160 -0.50100 -0.48899 -0.48720 -0.48370 -0.47895 -0.46772 -0.46212 -0.45570 -0.44912 -0.44471 -0.44083 -0.43750 -0.42737 -0.42686 -0.42189 -0.41824 -0.41520 -0.40351 -0.39896 -0.39040 -0.37105 -0.36060 -0.35425 -0.34741 -0.33779 -0.32947 -0.32686 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Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF41/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2146.0960117240 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431023901 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.094543 0.000000 6.103658 2.172775 0.000000 5.187127 2.169343 2.171296 0.000000 7.511449 5.916036 4.571807 6.449277 0.000000 8.116667 4.386505 3.926554 5.810080 2.912174 0.000000 5.956239 2.947521 2.953852 4.232830 3.518016 2.293829 0.000000 10.332122 6.150050 5.646576 7.641821 4.147972 2.226126 4.499001 0.000000 6.754652 3.713192 3.041915 4.816495 2.445430 1.408113 1.272825 3.583329 0.000000 6.657870 4.563881 3.169818 5.044579 1.416297 2.484672 2.499110 4.220130 1.522521 0.000000 7.192694 6.484953 5.447605 7.080047 1.442800 3.557809 3.747013 4.906815 3.009212 2.393940 0.000000 4.552962 3.007390 2.969204 3.675306 3.998987 3.613033 1.405428 5.837240 2.339078 2.917633 4.032361 0.000000 8.548040 7.883289 6.836321 8.562415 2.401982 4.418549 5.086115 5.177113 4.257689 3.692385 1.517173 5.502757 0.000000 4.021682 2.381323 2.379432 2.378311 4.912461 4.543183 2.453832 6.696857 3.289688 3.638921 5.165575 1.406510 6.674186 0.000000 4.022382 4.314313 4.280221 4.789856 4.250785 4.418137 2.425210 6.603520 3.192088 3.538183 3.808352 1.399297 5.197347 2.412710 0.000000 2.724468 3.446017 3.458973 2.711370 5.840693 5.867139 3.726290 8.044378 4.552107 4.669924 5.928818 2.434938 7.433329 1.394901 2.789465 0.000000 8.755520 4.652969 4.795850 6.438003 4.175364 1.394284 2.833543 2.263147 2.500888 3.815133 4.550944 4.227892 5.252478 5.191745 4.969864 6.524270 0.000000 9.637026 8.094685 7.213590 9.084737 2.972297 4.060652 5.313974 4.223163 4.397031 4.193114 2.541317 6.067852 1.530795 7.298173 5.961035 8.248530 4.636380 0.000000 9.224830 5.419812 4.616588 6.683991 2.959187 1.380732 3.595643 1.308613 2.497868 2.930998 3.886230 4.828143 4.402304 5.660857 5.609539 6.969252 2.222933 3.793350 0.000000 5.221504 1.358612 1.362030 1.351007 5.333875 4.511129 2.893704 6.432550 3.510152 3.929635 5.927789 2.517892 7.395171 1.502462 3.792928 2.502233 5.133681 7.834156 5.474322 0.000000 2.731961 4.983877 4.962937 4.968618 5.288339 5.764781 3.702599 7.960615 4.476198 4.585813 4.782794 2.426750 6.131403 2.788564 1.388904 2.421022 6.343223 7.082753 6.921462 4.290915 0.000000 1.763659 4.618707 4.617660 4.098140 5.988103 6.364096 4.192813 8.584055 5.015616 5.054334 5.752265 2.789305 7.182863 2.398923 2.398340 1.387043 6.997643 8.139794 7.500177 3.773299 1.391088 0.000000 10.069984 5.735145 5.731107 7.504344 4.740686 2.193295 4.127156 1.392371 3.563712 4.626128 5.235708 5.527026 5.633913 6.447050 6.264142 7.802196 1.359011 4.697298 2.151208 6.247284 7.645683 8.308878 0.000000 7.217313 4.580128 2.848020 4.898310 2.028063 2.794075 3.142847 4.180553 2.139337 1.092232 3.307426 3.608318 4.429286 4.010102 4.440371 5.063690 4.165221 4.802461 2.890758 3.920473 5.406412 5.661239 4.793029 0.000000 5.655835 4.489264 3.068423 4.603911 2.080283 3.388933 2.632035 5.280057 2.140294 1.093108 2.628294 2.475145 4.072669 3.041681 2.933500 3.843049 4.618001 4.871268 4.003983 3.609551 3.752397 4.130717 5.573572 1.770211 0.000000 6.452072 6.644328 5.532506 6.945158 2.075462 4.381381 4.072584 5.913759 3.542469 2.718973 1.096574 3.973719 2.176090 4.980353 3.524101 5.506249 5.413011 3.498269 4.815311 5.909927 4.224736 5.168854 6.215907 3.626750 2.500518 0.000000 6.945112 5.998467 5.322988 6.847830 2.086710 3.126646 3.099315 4.679787 2.603742 2.582776 1.097666 3.491703 2.155943 4.785256 3.210649 5.616351 3.881525 2.755339 3.770843 5.614720 4.342910 5.418775 4.717234 3.616232 2.829610 1.775581 0.000000 8.521929 8.462028 7.559560 9.132914 3.332114 5.199652 5.590490 6.053957 4.953475 4.496245 2.119819 5.861450 1.095193 7.085001 5.300715 7.715215 5.893739 2.166547 5.342289 7.972542 6.106435 7.273166 6.349941 5.338874 4.702725 2.434667 2.494860 0.000000 8.946078 8.446283 7.156882 8.925471 2.624215 5.066130 5.796604 5.673076 4.868018 4.001962 2.141096 6.138756 1.095540 7.183513 5.886049 7.885069 6.039861 2.171155 4.847423 7.840040 6.714573 7.663731 6.333602 4.553608 4.340417 2.511499 3.055204 1.758243 0.000000 4.878433 5.038649 4.994224 5.758574 4.000234 4.228730 2.634738 6.288146 3.203129 3.615709 3.265332 2.143821 4.496769 3.391833 1.082641 3.872097 4.680740 5.203454 5.381796 4.658891 2.146562 3.382677 5.913888 4.644201 3.222292 3.107090 2.498198 4.481072 5.303640 0.000000 2.862125 3.671964 3.701486 2.347594 6.671262 6.663950 4.603313 8.781286 5.385336 5.439678 6.879085 3.414847 8.388292 2.153446 3.870448 1.080995 7.328980 9.209404 7.707545 2.704792 3.399939 2.148234 8.572549 5.667459 4.618673 6.435438 6.629651 8.709932 8.774799 4.953081 0.000000 8.327827 4.345493 4.924723 6.267576 4.771294 2.164264 2.641671 3.321482 2.805701 4.279486 4.932430 3.934063 5.741790 4.910080 4.602875 6.182216 1.075266 5.250962 3.247096 4.970285 5.935639 6.599806 2.231084 4.760409 4.891577 5.682276 4.088678 6.235568 6.621350 4.327482 7.003501 0.000000 9.466463 7.744350 7.154649 8.935920 3.364381 3.733496 4.912241 4.001895 4.168371 4.337564 2.789424 5.749582 2.175211 7.061337 5.616836 8.049508 4.023650 1.094937 3.721462 7.632065 6.807421 7.924514 4.154202 5.055544 5.010575 3.779460 2.551882 2.528655 3.082396 4.775493 9.048022 4.504725 0.000000 10.578112 9.179528 8.284999 10.171537 3.960735 5.075549 6.395651 4.930993 5.485656 5.243223 3.488120 7.138025 2.176787 8.377946 6.959332 9.298629 5.548488 1.093471 4.680788 8.925920 8.033707 9.131724 5.443705 5.799861 5.901571 4.330054 3.754473 2.501933 2.521821 6.150402 10.265364 6.168887 1.769868 0.000000 9.883223 7.764611 6.763563 8.760807 2.694112 3.579176 5.182877 3.416230 4.103460 3.856833 2.830455 6.068945 2.180834 7.197491 6.206511 8.248880 4.264604 1.092805 2.994638 7.530932 7.390869 8.319030 4.150826 4.249188 4.705423 3.852078 3.130830 3.081928 2.528734 5.586547 9.147048 5.056044 1.766623 1.767691 0.000000 9.260783 5.799490 4.595028 6.747109 2.531634 2.159279 4.052324 2.124639 2.818926 2.664483 3.723904 5.098527 4.191303 5.827745 5.856808 7.061579 3.252668 3.769353 1.075820 5.628312 7.079546 7.596343 3.200183 2.376600 3.745813 4.572832 3.912352 5.230272 4.400511 5.691718 7.752074 4.230947 3.998617 4.618622 2.851893 0.000000 2.875323 6.039942 6.014737 6.021832 5.798831 6.504892 4.570525 8.646084 5.272753 5.313057 5.056892 3.405906 6.250449 3.871086 2.147335 3.401404 7.042500 7.289820 7.632174 5.373406 1.082528 2.154188 8.319726 6.205209 4.486496 4.395389 4.634449 6.037527 6.835081 2.474902 4.293378 6.615200 7.011563 8.156216 7.739289 7.782612 0.000000 10.934042 6.447857 6.661300 8.335852 5.772403 3.248567 5.020882 2.161739 4.586104 5.697603 6.179575 6.416122 6.458681 7.331361 7.116785 8.681466 2.191963 5.383778 3.174061 7.101659 8.495058 9.179656 1.078334 5.865444 6.629563 7.178501 5.605804 7.106047 7.188285 6.721657 9.443975 2.746561 4.752279 6.001546 4.891068 4.184508 9.139293 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1829,1.8246,-.2385;-1.4438,-2.9831,-.4581;-.8475,-2.127,1.4478;-2.9243,-2.6513,1.0924;2.1279,1.344,1.4179;2.443,-.953,-.3444;.2313,-.5865,-.8299;4.5498,-1.642,-.1389;1.1897,-.4035,-.0125;1.1232,.3518,1.3078;1.941,2.4606,.5236;-1.0331,-.0085,-.6243;3.1988,3.3087,.5448;-2.0837,-.7299,-.0291;-1.2928,1.2798,-1.1047;-3.3552,-.1688,.0908;2.8136,-1.4787,-1.5814;4.4221,2.5773,-.0138;3.5433,-1.0796,.4801;-1.833,-2.1105,.5078;-2.5554,1.8464,-.9865;-3.5761,1.1133,-.3899;4.1008,-1.8887,-1.4336;1.2784,-.3567,2.1244;.1246,.7832,1.4151;1.0618,3.0307,.847;1.7524,2.0928,-.4932;2.9966,4.2085,-.0458;3.3879,3.6408,1.5715;-.4889,1.8383,-1.5671;-4.1557,-.7254,.5576;2.1377,-1.4941,-2.4175;4.2402,2.2445,-1.041;5.2992,3.2303,-.0216;4.6653,1.695,.5833;3.5381,-.7567,1.5063;-2.7384,2.848,-1.354;4.7383,-2.3435,-2.175; 0.3512321 0.1488733 0.1172656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.75D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21011693717 -1580.21011694 1 1.574851330389e+03 -8.007439761254e+03 2.706315994418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT876.900S 2021-12-12T15:07:02.000 -101.56302 -24.72630 -24.72179 -24.72129 -19.14146 -14.39282 -14.33529 -14.31382 -10.44296 -10.28791 -10.24767 -10.24227 -10.23944 -10.23754 -10.21807 -10.21331 -10.20683 -10.20621 -10.20042 -10.19594 -10.19362 -10.16303 -10.15051 -9.47756 -7.24210 -7.23243 -7.23211 -1.32870 -1.24235 -1.23759 -1.05587 -1.03848 -0.97469 -0.91210 -0.89326 -0.85234 -0.80096 -0.79173 -0.77000 -0.75818 -0.72792 -0.71934 -0.67963 -0.65911 -0.65184 -0.63099 -0.61051 -0.60752 -0.60183 -0.58863 -0.58344 -0.57062 -0.54134 -0.51961 -0.51160 -0.50100 -0.48899 -0.48720 -0.48370 -0.47895 -0.46772 -0.46212 -0.45570 -0.44912 -0.44471 -0.44083 -0.43750 -0.42737 -0.42686 -0.42189 -0.41824 -0.41520 -0.40351 -0.39896 -0.39040 -0.37105 -0.36060 -0.35425 -0.34741 -0.33779 -0.32947 -0.32686 -0.31623 -0.29691 -0.28710 -0.28606 -0.28233 -0.24975 -0.24255 -0.06010 -0.04540 -0.03253 0.00274 0.00465 0.01283 0.01472 0.02199 0.02594 0.03046 0.03139 0.03606 0.04206 0.04268 0.04358 0.05116 0.05144 0.05585 0.05840 0.06412 0.07024 0.07450 0.07675 0.07810 0.08042 0.08457 0.08672 0.09370 0.09838 0.10221 0.10346 0.10544 0.11121 0.11568 0.11598 0.12225 0.12361 0.12689 0.12947 0.13115 0.13215 0.13768 0.14156 0.14360 0.14637 0.15061 0.15687 0.15838 0.16392 0.16787 0.17020 0.17082 0.17541 0.17653 0.17971 0.18030 0.18143 0.18425 0.19129 0.19360 0.19678 0.20043 0.20096 0.20309 0.20813 0.20999 0.21364 0.21698 0.21824 0.22081 0.22498 0.22814 0.23025 0.23281 0.23355 0.24028 0.24160 0.24543 0.24920 0.25025 0.25051 0.25527 0.25980 0.26425 0.26513 0.26790 0.27109 0.27332 0.27850 0.28114 0.28411 0.28839 0.29134 0.29359 0.29872 0.30048 0.30761 0.31297 0.31436 0.31669 0.31865 0.32236 0.33144 0.33529 0.33889 0.34375 0.34823 0.34912 0.35634 0.35976 0.36185 0.36400 0.37113 0.37752 0.38051 0.39243 0.39908 0.40849 0.41176 0.41430 0.41903 0.42203 0.42543 0.42596 0.43537 0.43894 0.44285 0.44828 0.45090 0.45694 0.45845 0.46720 0.47243 0.48752 0.49304 0.49577 0.49925 0.51497 0.51926 0.52472 0.53762 0.54511 0.54904 0.55993 0.56297 0.57441 0.58172 0.58600 0.59485 0.59782 0.60055 0.60402 0.61354 0.61673 0.61792 0.63091 0.63569 0.64948 0.65333 0.65737 0.66425 0.67105 0.67366 0.67669 0.68110 0.68550 0.69061 0.69523 0.69716 0.70431 0.70912 0.71337 0.71426 0.72155 0.73023 0.73715 0.74690 0.75068 0.76182 0.76358 0.76907 0.77141 0.77671 0.78264 0.79159 0.79644 0.80386 0.81425 0.82051 0.82730 0.84209 0.84904 0.85019 0.85650 0.86523 0.86706 0.87671 0.88722 0.89701 0.90151 0.91032 0.92504 0.93644 0.93727 0.94346 0.94431 0.95641 0.96372 0.97394 0.98021 0.98227 0.99494 1.01079 1.01825 1.02311 1.03025 1.04085 1.04499 1.04930 1.05193 1.05661 1.07750 1.08001 1.09568 1.10094 1.10946 1.11553 1.12468 1.15220 1.15777 1.17371 1.18196 1.19460 1.19862 1.20563 1.21190 1.21505 1.23654 1.26361 1.27245 1.27788 1.28605 1.29139 1.31549 1.33582 1.34503 1.36016 1.37125 1.37687 1.39292 1.40500 1.41224 1.42911 1.43908 1.44451 1.45537 1.47061 1.47260 1.48165 1.49263 1.49656 1.50237 1.51402 1.52788 1.54097 1.54442 1.55386 1.55752 1.56391 1.56850 1.57154 1.57981 1.58861 1.59740 1.60047 1.60485 1.61181 1.61954 1.62302 1.63212 1.63754 1.64447 1.65373 1.66256 1.67241 1.68054 1.68600 1.70358 1.71031 1.71453 1.71710 1.72520 1.73648 1.74019 1.74671 1.75959 1.77385 1.78200 1.79201 1.81183 1.81304 1.81911 1.82602 1.83501 1.84225 1.85394 1.86960 1.88141 1.89259 1.89420 1.90313 1.90798 1.91652 1.93731 1.95677 1.95891 1.95955 1.97281 1.98929 2.01377 2.02026 2.03602 2.05265 2.06706 2.07241 2.07550 2.08456 2.08824 2.11586 2.11948 2.12647 2.13313 2.15680 2.16660 2.17587 2.18506 2.20810 2.22816 2.24675 2.26037 2.26738 2.27684 2.28391 2.29038 2.29484 2.31619 2.32714 2.35450 2.36056 2.36547 2.38975 2.41115 2.42902 2.43140 2.44343 2.46619 2.50395 2.51464 2.52658 2.53688 2.54386 2.55085 2.56390 2.56948 2.57999 2.58731 2.59829 2.60426 2.60942 2.62205 2.62914 2.63975 2.64125 2.68023 2.68175 2.69351 2.69708 2.70722 2.73164 2.73758 2.74486 2.75188 2.76505 2.77444 2.78437 2.79411 2.81474 2.81633 2.82679 2.83206 2.83664 2.84989 2.85713 2.86293 2.88228 2.89687 2.89949 2.91238 2.93238 2.93636 2.94726 2.95953 2.96261 2.98571 2.98988 3.00432 3.03095 3.05323 3.06848 3.08133 3.09909 3.12420 3.13883 3.15846 3.17501 3.19919 3.21169 3.22846 3.27697 3.29949 3.34493 3.36106 3.38378 3.42405 3.45808 3.50156 3.51884 3.57194 3.59151 3.63918 3.69827 3.70478 3.73971 3.74242 3.74513 3.75818 3.76561 3.77721 3.79476 3.80154 3.81375 3.81615 3.82501 3.83389 3.85115 3.86845 3.89655 3.91956 3.92909 3.95387 3.96290 3.97912 4.01392 4.03260 4.08841 4.09660 4.10615 4.12845 4.14508 4.15777 4.17876 4.18679 4.20951 4.33570 4.45753 4.49607 4.69647 4.76581 4.83590 4.91927 4.93956 4.94061 5.14486 5.23303 5.30450 5.40351 5.68359 6.32327 6.36470 6.38569 6.39175 6.41165 6.48705 6.50790 6.72679 6.76044 9.77575 23.48334 23.61386 23.79141 23.85442 23.86965 23.90807 23.91365 23.93104 23.94799 23.95699 23.99408 24.02706 24.07421 24.15885 24.19304 25.83172 26.13433 26.60517 35.51532 35.66583 35.72111 49.94991 66.75969 66.77079 66.83417 215.76747 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.363346 -0.077196 -0.065283 -0.163102 -0.128386 0.377402 0.114087 -0.232666 -0.294932 -0.766406 -0.098416 -0.129420 -0.436110 -0.574976 -0.085596 -0.366884 0.231061 -0.469863 -0.090900 0.659371 -0.748055 0.541915 -0.304702 0.265292 0.200729 0.181861 0.173995 0.169071 0.164978 0.181699 0.188736 0.189712 0.150225 0.153953 0.156265 0.202926 0.193390 0.172877 -0.00000 -2.2456 5.6480 -0.9642 6.1541 -175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297 -23.1366 8.7230 14.4136 8.4942 -5.0112 -2.5297 -149.5097 27.2900 12.0608 -5.7261 18.5323 -10.1915 6.1791 -19.6716 -11.6590 9.6295 -9079.8960 -2913.2538 -765.6369 432.0598 -152.1166 116.9547 -36.6966 -45.8065 -16.1598 -1904.9980 -1420.4547 -603.9395 45.1829 -17.7850 -36.0737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 PAULAPLA 2021-12-12T00:00:00.000 0 Wavefunction triflumizole_E CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2101169 RMSD=3.239e-09 Dipole=-1.0360384,2.1734969,-0.2544493 Quadrupole=-17.9888412,7.4896215,10.4992197,4.8037725,-3.1939699,-2.3349878 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1775358519 1.5660542352 -0.1090533561 0 -1.1174674999 -2.9527490201 -0.5986670423 0 -0.5727756807 -2.1645861559 1.3514772417 0 -2.610220034 -2.8103662975 0.9689641202 0 2.156505225 1.4996363284 1.5124590007 0 2.6208543935 -0.6688029811 -0.3751346167 0 0.3869758233 -0.4293954102 -0.8378684184 0 4.7709984099 -1.2212804023 -0.2099552454 0 1.3342352275 -0.2263737637 -0.0122994817 0 1.2220298203 0.4481536729 1.3480283271 0 1.8891031855 2.6486360878 0.6818161596 0 -0.9133109735 0.0477029166 -0.599415882 0 3.0856753238 3.5789543746 0.7491774006 0 -1.9090075128 -0.7762692825 -0.044502512 0 -1.2632540668 1.3397004917 -1.0072306911 0 -3.2154955208 -0.3117778005 0.1074392157 0 3.0210571097 -1.0983510649 -1.6397906352 0 4.3537807161 2.9657981868 0.1497773432 0 3.7310542547 -0.7648061728 0.4401331902 0 -1.5613749302 -2.1639995513 0.4145695011 0 -2.5612474607 1.8104402268 -0.8566641224 0 -3.5263666459 0.9767688599 -0.3010887397 0 4.3341222805 -1.4261568371 -1.5160419625 0 1.4293300001 -0.2921177273 2.1239119587 0 0.196588674 0.8030360839 1.4799915422 0 0.9742875255 3.1379010177 1.037071004 0 1.7215726879 2.3256502729 -0.3537923461 0 2.8192476676 4.4940477318 0.2096702132 0 3.2561405436 3.865812795 1.7926627878 0 -0.5017498952 1.977132397 -1.4383962186 0 -3.9736406749 -0.9473086471 0.5431758832 0 2.3439657967 -1.113910658 -2.4749562229 0 4.1904685176 2.6787210016 -0.8941591579 0 5.1838231762 3.6770834427 0.1777321448 0 4.6598598698 2.0705702616 0.6966834329 0 3.7082995948 -0.5004189539 1.4827119745 0 -2.8144087365 2.8159039825 -1.1678203114 0 4.9979729763 -1.7940742222 -2.2820330029 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1775,1.5661,-.1091;-1.1175,-2.9527,-.5987;-.5728,-2.1646,1.3515;-2.6102,-2.8104,.969;2.1565,1.4996,1.5125;2.6209,-.6688,-.3751;.387,-.4294,-.8379;4.771,-1.2213,-.21;1.3342,-.2264,-.0123;1.222,.4482,1.348;1.8891,2.6486,.6818;-.9133,.0477,-.5994;3.0857,3.579,.7492;-1.909,-.7763,-.0445;-1.2633,1.3397,-1.0072;-3.2155,-.3118,.1074;3.0211,-1.0984,-1.6398;4.3538,2.9658,.1498;3.7311,-.7648,.4401;-1.5614,-2.164,.4146;-2.5612,1.8104,-.8567;-3.5264,.9768,-.3011;4.3341,-1.4262,-1.516;1.4293,-.2921,2.1239;.1966,.803,1.48;.9743,3.1379,1.0371;1.7216,2.3256,-.3538;2.8192,4.494,.2097;3.2561,3.8658,1.7927;-.5018,1.9771,-1.4384;-3.9736,-.9473,.5432;2.344,-1.1139,-2.475;4.1905,2.6787,-.8942;5.1838,3.6771,.1777;4.6599,2.0706,.6967;3.7083,-.5004,1.4827;-2.8144,2.8159,-1.1678;4.998,-1.7941,-2.282; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF41/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2146.0960117240 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431023901 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.094543 0.000000 6.103658 2.172775 0.000000 5.187127 2.169343 2.171296 0.000000 7.511449 5.916036 4.571807 6.449277 0.000000 8.116667 4.386505 3.926554 5.810080 2.912174 0.000000 5.956239 2.947521 2.953852 4.232830 3.518016 2.293829 0.000000 10.332122 6.150050 5.646576 7.641821 4.147972 2.226126 4.499001 0.000000 6.754652 3.713192 3.041915 4.816495 2.445430 1.408113 1.272825 3.583329 0.000000 6.657870 4.563881 3.169818 5.044579 1.416297 2.484672 2.499110 4.220130 1.522521 0.000000 7.192694 6.484953 5.447605 7.080047 1.442800 3.557809 3.747013 4.906815 3.009212 2.393940 0.000000 4.552962 3.007390 2.969204 3.675306 3.998987 3.613033 1.405428 5.837240 2.339078 2.917633 4.032361 0.000000 8.548040 7.883289 6.836321 8.562415 2.401982 4.418549 5.086115 5.177113 4.257689 3.692385 1.517173 5.502757 0.000000 4.021682 2.381323 2.379432 2.378311 4.912461 4.543183 2.453832 6.696857 3.289688 3.638921 5.165575 1.406510 6.674186 0.000000 4.022382 4.314313 4.280221 4.789856 4.250785 4.418137 2.425210 6.603520 3.192088 3.538183 3.808352 1.399297 5.197347 2.412710 0.000000 2.724468 3.446017 3.458973 2.711370 5.840693 5.867139 3.726290 8.044378 4.552107 4.669924 5.928818 2.434938 7.433329 1.394901 2.789465 0.000000 8.755520 4.652969 4.795850 6.438003 4.175364 1.394284 2.833543 2.263147 2.500888 3.815133 4.550944 4.227892 5.252478 5.191745 4.969864 6.524270 0.000000 9.637026 8.094685 7.213590 9.084737 2.972297 4.060652 5.313974 4.223163 4.397031 4.193114 2.541317 6.067852 1.530795 7.298173 5.961035 8.248530 4.636380 0.000000 9.224830 5.419812 4.616588 6.683991 2.959187 1.380732 3.595643 1.308613 2.497868 2.930998 3.886230 4.828143 4.402304 5.660857 5.609539 6.969252 2.222933 3.793350 0.000000 5.221504 1.358612 1.362030 1.351007 5.333875 4.511129 2.893704 6.432550 3.510152 3.929635 5.927789 2.517892 7.395171 1.502462 3.792928 2.502233 5.133681 7.834156 5.474322 0.000000 2.731961 4.983877 4.962937 4.968618 5.288339 5.764781 3.702599 7.960615 4.476198 4.585813 4.782794 2.426750 6.131403 2.788564 1.388904 2.421022 6.343223 7.082753 6.921462 4.290915 0.000000 1.763659 4.618707 4.617660 4.098140 5.988103 6.364096 4.192813 8.584055 5.015616 5.054334 5.752265 2.789305 7.182863 2.398923 2.398340 1.387043 6.997643 8.139794 7.500177 3.773299 1.391088 0.000000 10.069984 5.735145 5.731107 7.504344 4.740686 2.193295 4.127156 1.392371 3.563712 4.626128 5.235708 5.527026 5.633913 6.447050 6.264142 7.802196 1.359011 4.697298 2.151208 6.247284 7.645683 8.308878 0.000000 7.217313 4.580128 2.848020 4.898310 2.028063 2.794075 3.142847 4.180553 2.139337 1.092232 3.307426 3.608318 4.429286 4.010102 4.440371 5.063690 4.165221 4.802461 2.890758 3.920473 5.406412 5.661239 4.793029 0.000000 5.655835 4.489264 3.068423 4.603911 2.080283 3.388933 2.632035 5.280057 2.140294 1.093108 2.628294 2.475145 4.072669 3.041681 2.933500 3.843049 4.618001 4.871268 4.003983 3.609551 3.752397 4.130717 5.573572 1.770211 0.000000 6.452072 6.644328 5.532506 6.945158 2.075462 4.381381 4.072584 5.913759 3.542469 2.718973 1.096574 3.973719 2.176090 4.980353 3.524101 5.506249 5.413011 3.498269 4.815311 5.909927 4.224736 5.168854 6.215907 3.626750 2.500518 0.000000 6.945112 5.998467 5.322988 6.847830 2.086710 3.126646 3.099315 4.679787 2.603742 2.582776 1.097666 3.491703 2.155943 4.785256 3.210649 5.616351 3.881525 2.755339 3.770843 5.614720 4.342910 5.418775 4.717234 3.616232 2.829610 1.775581 0.000000 8.521929 8.462028 7.559560 9.132914 3.332114 5.199652 5.590490 6.053957 4.953475 4.496245 2.119819 5.861450 1.095193 7.085001 5.300715 7.715215 5.893739 2.166547 5.342289 7.972542 6.106435 7.273166 6.349941 5.338874 4.702725 2.434667 2.494860 0.000000 8.946078 8.446283 7.156882 8.925471 2.624215 5.066130 5.796604 5.673076 4.868018 4.001962 2.141096 6.138756 1.095540 7.183513 5.886049 7.885069 6.039861 2.171155 4.847423 7.840040 6.714573 7.663731 6.333602 4.553608 4.340417 2.511499 3.055204 1.758243 0.000000 4.878433 5.038649 4.994224 5.758574 4.000234 4.228730 2.634738 6.288146 3.203129 3.615709 3.265332 2.143821 4.496769 3.391833 1.082641 3.872097 4.680740 5.203454 5.381796 4.658891 2.146562 3.382677 5.913888 4.644201 3.222292 3.107090 2.498198 4.481072 5.303640 0.000000 2.862125 3.671964 3.701486 2.347594 6.671262 6.663950 4.603313 8.781286 5.385336 5.439678 6.879085 3.414847 8.388292 2.153446 3.870448 1.080995 7.328980 9.209404 7.707545 2.704792 3.399939 2.148234 8.572549 5.667459 4.618673 6.435438 6.629651 8.709932 8.774799 4.953081 0.000000 8.327827 4.345493 4.924723 6.267576 4.771294 2.164264 2.641671 3.321482 2.805701 4.279486 4.932430 3.934063 5.741790 4.910080 4.602875 6.182216 1.075266 5.250962 3.247096 4.970285 5.935639 6.599806 2.231084 4.760409 4.891577 5.682276 4.088678 6.235568 6.621350 4.327482 7.003501 0.000000 9.466463 7.744350 7.154649 8.935920 3.364381 3.733496 4.912241 4.001895 4.168371 4.337564 2.789424 5.749582 2.175211 7.061337 5.616836 8.049508 4.023650 1.094937 3.721462 7.632065 6.807421 7.924514 4.154202 5.055544 5.010575 3.779460 2.551882 2.528655 3.082396 4.775493 9.048022 4.504725 0.000000 10.578112 9.179528 8.284999 10.171537 3.960735 5.075549 6.395651 4.930993 5.485656 5.243223 3.488120 7.138025 2.176787 8.377946 6.959332 9.298629 5.548488 1.093471 4.680788 8.925920 8.033707 9.131724 5.443705 5.799861 5.901571 4.330054 3.754473 2.501933 2.521821 6.150402 10.265364 6.168887 1.769868 0.000000 9.883223 7.764611 6.763563 8.760807 2.694112 3.579176 5.182877 3.416230 4.103460 3.856833 2.830455 6.068945 2.180834 7.197491 6.206511 8.248880 4.264604 1.092805 2.994638 7.530932 7.390869 8.319030 4.150826 4.249188 4.705423 3.852078 3.130830 3.081928 2.528734 5.586547 9.147048 5.056044 1.766623 1.767691 0.000000 9.260783 5.799490 4.595028 6.747109 2.531634 2.159279 4.052324 2.124639 2.818926 2.664483 3.723904 5.098527 4.191303 5.827745 5.856808 7.061579 3.252668 3.769353 1.075820 5.628312 7.079546 7.596343 3.200183 2.376600 3.745813 4.572832 3.912352 5.230272 4.400511 5.691718 7.752074 4.230947 3.998617 4.618622 2.851893 0.000000 2.875323 6.039942 6.014737 6.021832 5.798831 6.504892 4.570525 8.646084 5.272753 5.313057 5.056892 3.405906 6.250449 3.871086 2.147335 3.401404 7.042500 7.289820 7.632174 5.373406 1.082528 2.154188 8.319726 6.205209 4.486496 4.395389 4.634449 6.037527 6.835081 2.474902 4.293378 6.615200 7.011563 8.156216 7.739289 7.782612 0.000000 10.934042 6.447857 6.661300 8.335852 5.772403 3.248567 5.020882 2.161739 4.586104 5.697603 6.179575 6.416122 6.458681 7.331361 7.116785 8.681466 2.191963 5.383778 3.174061 7.101659 8.495058 9.179656 1.078334 5.865444 6.629563 7.178501 5.605804 7.106047 7.188285 6.721657 9.443975 2.746561 4.752279 6.001546 4.891068 4.184508 9.139293 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1829,1.8246,-.2385;-1.4438,-2.9831,-.4581;-.8475,-2.127,1.4478;-2.9243,-2.6513,1.0924;2.1279,1.344,1.4179;2.443,-.953,-.3444;.2313,-.5865,-.8299;4.5498,-1.642,-.1389;1.1897,-.4035,-.0125;1.1232,.3518,1.3078;1.941,2.4606,.5236;-1.0331,-.0085,-.6243;3.1988,3.3087,.5448;-2.0837,-.7299,-.0291;-1.2928,1.2798,-1.1047;-3.3552,-.1688,.0908;2.8136,-1.4787,-1.5814;4.4221,2.5773,-.0138;3.5433,-1.0796,.4801;-1.833,-2.1105,.5078;-2.5554,1.8464,-.9865;-3.5761,1.1133,-.3899;4.1008,-1.8887,-1.4336;1.2784,-.3567,2.1244;.1246,.7832,1.4151;1.0618,3.0307,.847;1.7524,2.0928,-.4932;2.9966,4.2085,-.0458;3.3879,3.6408,1.5715;-.4889,1.8383,-1.5671;-4.1557,-.7254,.5576;2.1377,-1.4941,-2.4175;4.2402,2.2445,-1.041;5.2992,3.2303,-.0216;4.6653,1.695,.5833;3.5381,-.7567,1.5063;-2.7384,2.848,-1.354;4.7383,-2.3435,-2.175; 0.3512321 0.1488733 0.1172656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.42D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.75D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21011693717 -1580.21011694 1 1.574851330389e+03 -8.007439761254e+03 2.706315994418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0270 307.88 0.0114 0.000 89 90 0.68133 89 91 0.13025 -1580.06212601 2 Singlet-A 4.4966 275.73 0.0968 0.000 88 90 0.68405 89 91 -0.11268 3 Singlet-A 4.6286 267.86 0.0630 0.000 86 92 0.16217 88 90 0.11173 89 90 -0.11895 89 91 0.64244 89 92 0.10872 4 Singlet-A 5.0455 245.73 0.0198 0.000 88 90 -0.10474 88 91 0.68755 5 Singlet-A 5.1544 240.54 0.4524 0.000 85 90 -0.25589 86 91 -0.11090 89 91 -0.10232 89 92 0.61882 6 Singlet-A 5.1900 238.89 0.0017 0.000 85 90 0.17452 87 90 0.66226 87 91 0.11826 7 Singlet-A 5.4065 229.32 0.0031 0.000 88 92 0.70038 8 Singlet-A 5.4658 226.84 0.0519 0.000 84 90 0.54424 84 91 0.17587 85 90 -0.10188 86 90 -0.38068 9 Singlet-A 5.4877 225.93 0.1684 0.000 84 90 0.35823 84 91 0.10771 86 90 0.57051 86 91 0.10195 10 Singlet-A 5.5797 222.20 0.0542 0.000 84 90 0.12495 85 90 0.57545 86 91 -0.22003 87 90 -0.15743 89 92 0.19506 PT33221.800S 2021-12-12T15:30:14.000 -101.56302 -24.72630 -24.72179 -24.72129 -19.14146 -14.39282 -14.33529 -14.31382 -10.44296 -10.28791 -10.24767 -10.24227 -10.23944 -10.23754 -10.21807 -10.21331 -10.20683 -10.20621 -10.20042 -10.19594 -10.19362 -10.16303 -10.15051 -9.47756 -7.24210 -7.23243 -7.23211 -1.32870 -1.24235 -1.23759 -1.05587 -1.03848 -0.97469 -0.91210 -0.89326 -0.85234 -0.80096 -0.79173 -0.77000 -0.75818 -0.72792 -0.71934 -0.67963 -0.65911 -0.65184 -0.63099 -0.61051 -0.60752 -0.60183 -0.58863 -0.58344 -0.57062 -0.54134 -0.51961 -0.51160 -0.50100 -0.48899 -0.48720 -0.48370 -0.47895 -0.46772 -0.46212 -0.45570 -0.44912 -0.44471 -0.44083 -0.43750 -0.42737 -0.42686 -0.42189 -0.41824 -0.41520 -0.40351 -0.39896 -0.39040 -0.37105 -0.36060 -0.35425 -0.34741 -0.33779 -0.32947 -0.32686 -0.31623 -0.29691 -0.28710 -0.28606 -0.28233 -0.24975 -0.24255 -0.06010 -0.04540 -0.03253 0.00274 0.00465 0.01283 0.01472 0.02199 0.02594 0.03046 0.03139 0.03606 0.04206 0.04268 0.04358 0.05116 0.05144 0.05585 0.05840 0.06412 0.07024 0.07450 0.07675 0.07810 0.08042 0.08457 0.08672 0.09370 0.09838 0.10221 0.10346 0.10544 0.11121 0.11568 0.11598 0.12225 0.12361 0.12689 0.12947 0.13115 0.13215 0.13768 0.14156 0.14360 0.14637 0.15061 0.15687 0.15838 0.16392 0.16787 0.17020 0.17082 0.17541 0.17653 0.17971 0.18030 0.18143 0.18425 0.19129 0.19360 0.19678 0.20043 0.20096 0.20309 0.20813 0.20999 0.21364 0.21698 0.21824 0.22081 0.22498 0.22814 0.23025 0.23281 0.23355 0.24028 0.24160 0.24543 0.24920 0.25025 0.25051 0.25527 0.25980 0.26425 0.26513 0.26790 0.27109 0.27332 0.27850 0.28114 0.28411 0.28839 0.29134 0.29359 0.29872 0.30048 0.30761 0.31297 0.31436 0.31669 0.31865 0.32236 0.33144 0.33529 0.33889 0.34375 0.34823 0.34912 0.35634 0.35976 0.36185 0.36400 0.37113 0.37752 0.38051 0.39243 0.39908 0.40849 0.41176 0.41430 0.41903 0.42203 0.42543 0.42596 0.43537 0.43894 0.44285 0.44828 0.45090 0.45694 0.45845 0.46720 0.47243 0.48752 0.49304 0.49577 0.49925 0.51497 0.51926 0.52472 0.53762 0.54511 0.54904 0.55993 0.56297 0.57441 0.58172 0.58600 0.59485 0.59782 0.60055 0.60402 0.61354 0.61673 0.61792 0.63091 0.63569 0.64948 0.65333 0.65737 0.66425 0.67105 0.67366 0.67669 0.68110 0.68550 0.69061 0.69523 0.69716 0.70431 0.70912 0.71337 0.71426 0.72155 0.73023 0.73715 0.74690 0.75068 0.76182 0.76358 0.76907 0.77141 0.77671 0.78264 0.79159 0.79644 0.80386 0.81425 0.82051 0.82730 0.84209 0.84904 0.85019 0.85650 0.86523 0.86706 0.87671 0.88722 0.89701 0.90151 0.91032 0.92504 0.93644 0.93727 0.94346 0.94431 0.95641 0.96372 0.97394 0.98021 0.98227 0.99494 1.01079 1.01825 1.02311 1.03025 1.04085 1.04499 1.04930 1.05193 1.05661 1.07750 1.08001 1.09568 1.10094 1.10946 1.11553 1.12468 1.15220 1.15777 1.17371 1.18196 1.19460 1.19862 1.20563 1.21190 1.21505 1.23654 1.26361 1.27245 1.27788 1.28605 1.29139 1.31549 1.33582 1.34503 1.36016 1.37125 1.37687 1.39292 1.40500 1.41224 1.42911 1.43908 1.44451 1.45537 1.47061 1.47260 1.48165 1.49263 1.49656 1.50237 1.51402 1.52788 1.54097 1.54442 1.55386 1.55752 1.56391 1.56850 1.57154 1.57981 1.58861 1.59740 1.60047 1.60485 1.61181 1.61954 1.62302 1.63212 1.63754 1.64447 1.65373 1.66256 1.67241 1.68054 1.68600 1.70358 1.71031 1.71453 1.71710 1.72520 1.73648 1.74019 1.74671 1.75959 1.77385 1.78200 1.79201 1.81183 1.81304 1.81911 1.82602 1.83501 1.84225 1.85394 1.86960 1.88141 1.89259 1.89420 1.90313 1.90798 1.91652 1.93731 1.95677 1.95891 1.95955 1.97281 1.98929 2.01377 2.02026 2.03602 2.05265 2.06706 2.07241 2.07550 2.08456 2.08824 2.11586 2.11948 2.12647 2.13313 2.15680 2.16660 2.17587 2.18506 2.20810 2.22816 2.24675 2.26037 2.26738 2.27684 2.28391 2.29038 2.29484 2.31619 2.32714 2.35450 2.36056 2.36547 2.38975 2.41115 2.42902 2.43140 2.44343 2.46619 2.50395 2.51464 2.52658 2.53688 2.54386 2.55085 2.56390 2.56948 2.57999 2.58731 2.59829 2.60426 2.60942 2.62205 2.62914 2.63975 2.64125 2.68023 2.68175 2.69351 2.69708 2.70722 2.73164 2.73758 2.74486 2.75188 2.76505 2.77444 2.78437 2.79411 2.81474 2.81633 2.82679 2.83206 2.83664 2.84989 2.85713 2.86293 2.88228 2.89687 2.89949 2.91238 2.93238 2.93636 2.94726 2.95953 2.96261 2.98571 2.98988 3.00432 3.03095 3.05323 3.06848 3.08133 3.09909 3.12420 3.13883 3.15846 3.17501 3.19919 3.21169 3.22846 3.27697 3.29949 3.34493 3.36106 3.38378 3.42405 3.45808 3.50156 3.51884 3.57194 3.59151 3.63918 3.69827 3.70478 3.73971 3.74242 3.74513 3.75818 3.76561 3.77721 3.79476 3.80154 3.81375 3.81615 3.82501 3.83389 3.85115 3.86845 3.89655 3.91956 3.92909 3.95387 3.96290 3.97912 4.01392 4.03260 4.08841 4.09660 4.10615 4.12845 4.14508 4.15777 4.17876 4.18679 4.20951 4.33570 4.45753 4.49607 4.69647 4.76581 4.83590 4.91927 4.93956 4.94061 5.14486 5.23303 5.30450 5.40351 5.68359 6.32327 6.36470 6.38569 6.39175 6.41165 6.48705 6.50790 6.72679 6.76044 9.77575 23.48334 23.61386 23.79141 23.85442 23.86965 23.90807 23.91365 23.93104 23.94799 23.95699 23.99408 24.02706 24.07421 24.15885 24.19304 25.83172 26.13433 26.60517 35.51532 35.66583 35.72111 49.94991 66.75969 66.77079 66.83417 215.76747 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.363346 -0.077196 -0.065283 -0.163102 -0.128386 0.377402 0.114087 -0.232666 -0.294932 -0.766406 -0.098416 -0.129420 -0.436110 -0.574976 -0.085596 -0.366884 0.231061 -0.469863 -0.090900 0.659371 -0.748055 0.541915 -0.304702 0.265292 0.200729 0.181861 0.173995 0.169071 0.164978 0.181699 0.188736 0.189712 0.150225 0.153953 0.156265 0.202926 0.193390 0.172877 -0.00000 -2.2456 5.6480 -0.9642 6.1541 -175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297 -23.1366 8.7230 14.4136 8.4942 -5.0112 -2.5297 -149.5097 27.2900 12.0608 -5.7261 18.5323 -10.1915 6.1791 -19.6716 -11.6590 9.6295 -9079.8960 -2913.2538 -765.6369 432.0598 -152.1166 116.9547 -36.6966 -45.8065 -16.1598 -1904.9980 -1420.4547 -603.9395 45.1829 -17.7850 -36.0737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 PAULAPLA 2021-12-12T00:00:00.000 0 Electronic spectrum triflumizole_E CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2101169 RMSD=3.895e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1775358519 1.5660542352 -0.1090533561 0 -1.1174674999 -2.9527490201 -0.5986670423 0 -0.5727756807 -2.1645861559 1.3514772417 0 -2.610220034 -2.8103662975 0.9689641202 0 2.156505225 1.4996363284 1.5124590007 0 2.6208543935 -0.6688029811 -0.3751346167 0 0.3869758233 -0.4293954102 -0.8378684184 0 4.7709984099 -1.2212804023 -0.2099552454 0 1.3342352275 -0.2263737637 -0.0122994817 0 1.2220298203 0.4481536729 1.3480283271 0 1.8891031855 2.6486360878 0.6818161596 0 -0.9133109735 0.0477029166 -0.599415882 0 3.0856753238 3.5789543746 0.7491774006 0 -1.9090075128 -0.7762692825 -0.044502512 0 -1.2632540668 1.3397004917 -1.0072306911 0 -3.2154955208 -0.3117778005 0.1074392157 0 3.0210571097 -1.0983510649 -1.6397906352 0 4.3537807161 2.9657981868 0.1497773432 0 3.7310542547 -0.7648061728 0.4401331902 0 -1.5613749302 -2.1639995513 0.4145695011 0 -2.5612474607 1.8104402268 -0.8566641224 0 -3.5263666459 0.9767688599 -0.3010887397 0 4.3341222805 -1.4261568371 -1.5160419625 0 1.4293300001 -0.2921177273 2.1239119587 0 0.196588674 0.8030360839 1.4799915422 0 0.9742875255 3.1379010177 1.037071004 0 1.7215726879 2.3256502729 -0.3537923461 0 2.8192476676 4.4940477318 0.2096702132 0 3.2561405436 3.865812795 1.7926627878 0 -0.5017498952 1.977132397 -1.4383962186 0 -3.9736406749 -0.9473086471 0.5431758832 0 2.3439657967 -1.113910658 -2.4749562229 0 4.1904685176 2.6787210016 -0.8941591579 0 5.1838231762 3.6770834427 0.1777321448 0 4.6598598698 2.0705702616 0.6966834329 0 3.7082995948 -0.5004189539 1.4827119745 0 -2.8144087365 2.8159039825 -1.1678203114 0 4.9979729763 -1.7940742222 -2.2820330029 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1775,1.5661,-.1091;-1.1175,-2.9527,-.5987;-.5728,-2.1646,1.3515;-2.6102,-2.8104,.969;2.1565,1.4996,1.5125;2.6209,-.6688,-.3751;.387,-.4294,-.8379;4.771,-1.2213,-.21;1.3342,-.2264,-.0123;1.222,.4482,1.348;1.8891,2.6486,.6818;-.9133,.0477,-.5994;3.0857,3.579,.7492;-1.909,-.7763,-.0445;-1.2633,1.3397,-1.0072;-3.2155,-.3118,.1074;3.0211,-1.0984,-1.6398;4.3538,2.9658,.1498;3.7311,-.7648,.4401;-1.5614,-2.164,.4146;-2.5612,1.8104,-.8567;-3.5264,.9768,-.3011;4.3341,-1.4262,-1.516;1.4293,-.2921,2.1239;.1966,.803,1.48;.9743,3.1379,1.0371;1.7216,2.3256,-.3538;2.8192,4.494,.2097;3.2561,3.8658,1.7927;-.5018,1.9771,-1.4384;-3.9736,-.9473,.5432;2.344,-1.1139,-2.475;4.1905,2.6787,-.8942;5.1838,3.6771,.1777;4.6599,2.0706,.6967;3.7083,-.5004,1.4827;-2.8144,2.8159,-1.1678;4.998,-1.7941,-2.282; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF41/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2146.0960117240 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431023901 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.094543 0.000000 6.103658 2.172775 0.000000 5.187127 2.169343 2.171296 0.000000 7.511449 5.916036 4.571807 6.449277 0.000000 8.116667 4.386505 3.926554 5.810080 2.912174 0.000000 5.956239 2.947521 2.953852 4.232830 3.518016 2.293829 0.000000 10.332122 6.150050 5.646576 7.641821 4.147972 2.226126 4.499001 0.000000 6.754652 3.713192 3.041915 4.816495 2.445430 1.408113 1.272825 3.583329 0.000000 6.657870 4.563881 3.169818 5.044579 1.416297 2.484672 2.499110 4.220130 1.522521 0.000000 7.192694 6.484953 5.447605 7.080047 1.442800 3.557809 3.747013 4.906815 3.009212 2.393940 0.000000 4.552962 3.007390 2.969204 3.675306 3.998987 3.613033 1.405428 5.837240 2.339078 2.917633 4.032361 0.000000 8.548040 7.883289 6.836321 8.562415 2.401982 4.418549 5.086115 5.177113 4.257689 3.692385 1.517173 5.502757 0.000000 4.021682 2.381323 2.379432 2.378311 4.912461 4.543183 2.453832 6.696857 3.289688 3.638921 5.165575 1.406510 6.674186 0.000000 4.022382 4.314313 4.280221 4.789856 4.250785 4.418137 2.425210 6.603520 3.192088 3.538183 3.808352 1.399297 5.197347 2.412710 0.000000 2.724468 3.446017 3.458973 2.711370 5.840693 5.867139 3.726290 8.044378 4.552107 4.669924 5.928818 2.434938 7.433329 1.394901 2.789465 0.000000 8.755520 4.652969 4.795850 6.438003 4.175364 1.394284 2.833543 2.263147 2.500888 3.815133 4.550944 4.227892 5.252478 5.191745 4.969864 6.524270 0.000000 9.637026 8.094685 7.213590 9.084737 2.972297 4.060652 5.313974 4.223163 4.397031 4.193114 2.541317 6.067852 1.530795 7.298173 5.961035 8.248530 4.636380 0.000000 9.224830 5.419812 4.616588 6.683991 2.959187 1.380732 3.595643 1.308613 2.497868 2.930998 3.886230 4.828143 4.402304 5.660857 5.609539 6.969252 2.222933 3.793350 0.000000 5.221504 1.358612 1.362030 1.351007 5.333875 4.511129 2.893704 6.432550 3.510152 3.929635 5.927789 2.517892 7.395171 1.502462 3.792928 2.502233 5.133681 7.834156 5.474322 0.000000 2.731961 4.983877 4.962937 4.968618 5.288339 5.764781 3.702599 7.960615 4.476198 4.585813 4.782794 2.426750 6.131403 2.788564 1.388904 2.421022 6.343223 7.082753 6.921462 4.290915 0.000000 1.763659 4.618707 4.617660 4.098140 5.988103 6.364096 4.192813 8.584055 5.015616 5.054334 5.752265 2.789305 7.182863 2.398923 2.398340 1.387043 6.997643 8.139794 7.500177 3.773299 1.391088 0.000000 10.069984 5.735145 5.731107 7.504344 4.740686 2.193295 4.127156 1.392371 3.563712 4.626128 5.235708 5.527026 5.633913 6.447050 6.264142 7.802196 1.359011 4.697298 2.151208 6.247284 7.645683 8.308878 0.000000 7.217313 4.580128 2.848020 4.898310 2.028063 2.794075 3.142847 4.180553 2.139337 1.092232 3.307426 3.608318 4.429286 4.010102 4.440371 5.063690 4.165221 4.802461 2.890758 3.920473 5.406412 5.661239 4.793029 0.000000 5.655835 4.489264 3.068423 4.603911 2.080283 3.388933 2.632035 5.280057 2.140294 1.093108 2.628294 2.475145 4.072669 3.041681 2.933500 3.843049 4.618001 4.871268 4.003983 3.609551 3.752397 4.130717 5.573572 1.770211 0.000000 6.452072 6.644328 5.532506 6.945158 2.075462 4.381381 4.072584 5.913759 3.542469 2.718973 1.096574 3.973719 2.176090 4.980353 3.524101 5.506249 5.413011 3.498269 4.815311 5.909927 4.224736 5.168854 6.215907 3.626750 2.500518 0.000000 6.945112 5.998467 5.322988 6.847830 2.086710 3.126646 3.099315 4.679787 2.603742 2.582776 1.097666 3.491703 2.155943 4.785256 3.210649 5.616351 3.881525 2.755339 3.770843 5.614720 4.342910 5.418775 4.717234 3.616232 2.829610 1.775581 0.000000 8.521929 8.462028 7.559560 9.132914 3.332114 5.199652 5.590490 6.053957 4.953475 4.496245 2.119819 5.861450 1.095193 7.085001 5.300715 7.715215 5.893739 2.166547 5.342289 7.972542 6.106435 7.273166 6.349941 5.338874 4.702725 2.434667 2.494860 0.000000 8.946078 8.446283 7.156882 8.925471 2.624215 5.066130 5.796604 5.673076 4.868018 4.001962 2.141096 6.138756 1.095540 7.183513 5.886049 7.885069 6.039861 2.171155 4.847423 7.840040 6.714573 7.663731 6.333602 4.553608 4.340417 2.511499 3.055204 1.758243 0.000000 4.878433 5.038649 4.994224 5.758574 4.000234 4.228730 2.634738 6.288146 3.203129 3.615709 3.265332 2.143821 4.496769 3.391833 1.082641 3.872097 4.680740 5.203454 5.381796 4.658891 2.146562 3.382677 5.913888 4.644201 3.222292 3.107090 2.498198 4.481072 5.303640 0.000000 2.862125 3.671964 3.701486 2.347594 6.671262 6.663950 4.603313 8.781286 5.385336 5.439678 6.879085 3.414847 8.388292 2.153446 3.870448 1.080995 7.328980 9.209404 7.707545 2.704792 3.399939 2.148234 8.572549 5.667459 4.618673 6.435438 6.629651 8.709932 8.774799 4.953081 0.000000 8.327827 4.345493 4.924723 6.267576 4.771294 2.164264 2.641671 3.321482 2.805701 4.279486 4.932430 3.934063 5.741790 4.910080 4.602875 6.182216 1.075266 5.250962 3.247096 4.970285 5.935639 6.599806 2.231084 4.760409 4.891577 5.682276 4.088678 6.235568 6.621350 4.327482 7.003501 0.000000 9.466463 7.744350 7.154649 8.935920 3.364381 3.733496 4.912241 4.001895 4.168371 4.337564 2.789424 5.749582 2.175211 7.061337 5.616836 8.049508 4.023650 1.094937 3.721462 7.632065 6.807421 7.924514 4.154202 5.055544 5.010575 3.779460 2.551882 2.528655 3.082396 4.775493 9.048022 4.504725 0.000000 10.578112 9.179528 8.284999 10.171537 3.960735 5.075549 6.395651 4.930993 5.485656 5.243223 3.488120 7.138025 2.176787 8.377946 6.959332 9.298629 5.548488 1.093471 4.680788 8.925920 8.033707 9.131724 5.443705 5.799861 5.901571 4.330054 3.754473 2.501933 2.521821 6.150402 10.265364 6.168887 1.769868 0.000000 9.883223 7.764611 6.763563 8.760807 2.694112 3.579176 5.182877 3.416230 4.103460 3.856833 2.830455 6.068945 2.180834 7.197491 6.206511 8.248880 4.264604 1.092805 2.994638 7.530932 7.390869 8.319030 4.150826 4.249188 4.705423 3.852078 3.130830 3.081928 2.528734 5.586547 9.147048 5.056044 1.766623 1.767691 0.000000 9.260783 5.799490 4.595028 6.747109 2.531634 2.159279 4.052324 2.124639 2.818926 2.664483 3.723904 5.098527 4.191303 5.827745 5.856808 7.061579 3.252668 3.769353 1.075820 5.628312 7.079546 7.596343 3.200183 2.376600 3.745813 4.572832 3.912352 5.230272 4.400511 5.691718 7.752074 4.230947 3.998617 4.618622 2.851893 0.000000 2.875323 6.039942 6.014737 6.021832 5.798831 6.504892 4.570525 8.646084 5.272753 5.313057 5.056892 3.405906 6.250449 3.871086 2.147335 3.401404 7.042500 7.289820 7.632174 5.373406 1.082528 2.154188 8.319726 6.205209 4.486496 4.395389 4.634449 6.037527 6.835081 2.474902 4.293378 6.615200 7.011563 8.156216 7.739289 7.782612 0.000000 10.934042 6.447857 6.661300 8.335852 5.772403 3.248567 5.020882 2.161739 4.586104 5.697603 6.179575 6.416122 6.458681 7.331361 7.116785 8.681466 2.191963 5.383778 3.174061 7.101659 8.495058 9.179656 1.078334 5.865444 6.629563 7.178501 5.605804 7.106047 7.188285 6.721657 9.443975 2.746561 4.752279 6.001546 4.891068 4.184508 9.139293 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;6;7;8;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1829,1.8246,-.2385;-1.4438,-2.9831,-.4581;-.8475,-2.127,1.4478;-2.9243,-2.6513,1.0924;2.1279,1.344,1.4179;2.443,-.953,-.3444;.2313,-.5865,-.8299;4.5498,-1.642,-.1389;1.1897,-.4035,-.0125;1.1232,.3518,1.3078;1.941,2.4606,.5236;-1.0331,-.0085,-.6243;3.1988,3.3087,.5448;-2.0837,-.7299,-.0291;-1.2928,1.2798,-1.1047;-3.3552,-.1688,.0908;2.8136,-1.4787,-1.5814;4.4221,2.5773,-.0138;3.5433,-1.0796,.4801;-1.833,-2.1105,.5078;-2.5554,1.8464,-.9865;-3.5761,1.1133,-.3899;4.1008,-1.8887,-1.4336;1.2784,-.3567,2.1244;.1246,.7832,1.4151;1.0618,3.0307,.847;1.7524,2.0928,-.4932;2.9966,4.2085,-.0458;3.3879,3.6408,1.5715;-.4889,1.8383,-1.5671;-4.1557,-.7254,.5576;2.1377,-1.4941,-2.4175;4.2402,2.2445,-1.041;5.2992,3.2303,-.0216;4.6653,1.695,.5833;3.5381,-.7567,1.5063;-2.7384,2.848,-1.354;4.7383,-2.3435,-2.175; 0.3512321 0.1488733 0.1172656 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1040 RedAO= T EigKep= 1.62D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.97D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1162 1162 1162 1162 1162 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21437422588 -1580.28992680291 -0.075552577030 -1580.28988889095 0.000037911956 -1580.29051674986 -0.000627858905 -1580.29055519657 -0.000038446707 -1580.29055886013 -0.000003663562 -1580.29056011809 -0.000001257957 -1580.29056015317 -0.000000035081 -1580.29056015986 -0.000000006698 -1580.29056016046 -0.000000000598 -1580.29056016043 0.000000000033 -1580.29056016 11 1.574469931031e+03 -8.007636956857e+03 2.706814146155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33995S 2021-12-12T15:53:55.000 -101.56069 -24.72382 -24.71941 -24.71905 -19.14100 -14.39088 -14.33308 -14.31260 -10.43755 -10.28475 -10.24496 -10.23940 -10.23713 -10.23501 -10.21492 -10.21152 -10.20459 -10.20363 -10.19804 -10.19415 -10.19124 -10.16182 -10.14947 -9.47536 -7.23917 -7.23061 -7.23030 -1.32242 -1.23742 -1.23290 -1.05254 -1.03496 -0.97086 -0.90869 -0.88989 -0.84900 -0.79791 -0.79009 -0.76768 -0.75531 -0.72521 -0.71668 -0.67745 -0.65714 -0.64847 -0.62790 -0.60784 -0.60373 -0.59848 -0.58758 -0.58127 -0.56794 -0.53870 -0.51772 -0.50936 -0.49874 -0.48685 -0.48495 -0.48131 -0.47727 -0.46607 -0.46005 -0.45456 -0.44737 -0.44283 -0.43886 -0.43592 -0.42570 -0.42466 -0.42118 -0.41677 -0.41371 -0.40251 -0.39646 -0.38832 -0.36996 -0.35945 -0.35352 -0.34682 -0.33721 -0.32891 -0.32572 -0.31531 -0.29609 -0.28600 -0.28489 -0.28154 -0.24889 -0.24126 -0.05889 -0.04455 -0.03238 0.00068 0.00382 0.01174 0.01381 0.02077 0.02505 0.02954 0.03036 0.03510 0.04097 0.04112 0.04266 0.04979 0.05003 0.05424 0.05748 0.06288 0.06818 0.07292 0.07557 0.07691 0.07855 0.08338 0.08507 0.09198 0.09681 0.10005 0.10303 0.10384 0.10970 0.11385 0.11488 0.12105 0.12261 0.12406 0.12762 0.12955 0.13126 0.13467 0.13947 0.14178 0.14313 0.14736 0.15363 0.15581 0.16105 0.16551 0.16627 0.16803 0.17216 0.17385 0.17552 0.17630 0.17804 0.18258 0.18642 0.18919 0.19186 0.19491 0.19663 0.19738 0.20189 0.20695 0.20799 0.21160 0.21305 0.21500 0.21755 0.22191 0.22258 0.22505 0.22781 0.23135 0.23405 0.23801 0.24020 0.24321 0.24437 0.24726 0.25096 0.25590 0.25720 0.25815 0.26152 0.26503 0.26783 0.27083 0.27359 0.27744 0.28176 0.28398 0.28683 0.28878 0.29243 0.29389 0.30166 0.30296 0.30590 0.30852 0.31235 0.31699 0.32526 0.32728 0.32937 0.33178 0.33472 0.34118 0.34235 0.34676 0.34848 0.35302 0.35419 0.36159 0.36315 0.37057 0.37172 0.37527 0.38061 0.38234 0.38699 0.39096 0.39534 0.39616 0.40054 0.40169 0.40660 0.41040 0.41317 0.41884 0.41974 0.42110 0.42292 0.42604 0.43570 0.43726 0.43988 0.44368 0.44885 0.45092 0.45269 0.45825 0.45908 0.46733 0.46812 0.47183 0.48162 0.48557 0.48950 0.49121 0.49862 0.50771 0.51082 0.51611 0.51701 0.52106 0.53052 0.53294 0.53669 0.53962 0.54419 0.54726 0.54790 0.55753 0.56026 0.56455 0.57022 0.57099 0.57234 0.57960 0.58237 0.58303 0.58472 0.59153 0.60090 0.60458 0.60750 0.61008 0.61193 0.61579 0.61722 0.62364 0.62485 0.62822 0.63218 0.63430 0.63721 0.64826 0.64947 0.65417 0.66065 0.66379 0.66784 0.66885 0.67711 0.67904 0.68297 0.68576 0.68845 0.69696 0.70553 0.70934 0.71508 0.71579 0.71924 0.72705 0.73141 0.73301 0.73350 0.74623 0.75157 0.75382 0.75745 0.76339 0.76930 0.77300 0.77601 0.77889 0.78531 0.78759 0.79164 0.79390 0.79966 0.80755 0.81089 0.81487 0.81783 0.82403 0.82696 0.83315 0.83815 0.84614 0.84748 0.85884 0.86570 0.86780 0.87577 0.87950 0.88802 0.89214 0.89917 0.90415 0.91328 0.91579 0.92768 0.93400 0.94282 0.95086 0.95776 0.96007 0.96254 0.98115 0.99033 0.99476 0.99598 0.99885 1.00361 1.01077 1.02404 1.03173 1.03413 1.04073 1.04494 1.05378 1.05747 1.06269 1.07162 1.07556 1.08302 1.09065 1.09311 1.09833 1.10152 1.10868 1.11360 1.11718 1.11877 1.12768 1.13022 1.13220 1.14094 1.14818 1.15046 1.15539 1.15766 1.16007 1.16279 1.17093 1.17329 1.18055 1.18941 1.19085 1.19918 1.20490 1.20758 1.21442 1.21873 1.22009 1.22763 1.22919 1.23520 1.24488 1.24791 1.25049 1.25183 1.26393 1.26568 1.27140 1.27169 1.27653 1.28177 1.28413 1.29066 1.29368 1.30055 1.30319 1.31419 1.31950 1.32177 1.32449 1.32947 1.33333 1.33838 1.34725 1.35065 1.35425 1.35984 1.36197 1.36581 1.36946 1.37527 1.38048 1.38526 1.38723 1.39086 1.40213 1.40305 1.40668 1.41381 1.41751 1.42513 1.42722 1.43412 1.44574 1.44702 1.45635 1.46062 1.46280 1.46784 1.46946 1.47737 1.48018 1.48863 1.49336 1.49995 1.50382 1.50645 1.51298 1.52311 1.52663 1.53103 1.53585 1.54162 1.54986 1.55699 1.56498 1.57656 1.58094 1.58408 1.59772 1.60201 1.60732 1.61398 1.61707 1.62575 1.63411 1.63816 1.64437 1.64892 1.65449 1.66461 1.66737 1.67287 1.68478 1.68791 1.69653 1.70146 1.70676 1.71035 1.71776 1.72269 1.73185 1.73387 1.74698 1.74778 1.76263 1.78374 1.78433 1.79627 1.80305 1.81820 1.82842 1.83600 1.85271 1.85296 1.85982 1.87696 1.88639 1.89001 1.89362 1.90312 1.90801 1.91865 1.92322 1.92897 1.93829 1.94595 1.96276 1.97400 1.97867 1.98530 2.00561 2.01269 2.02258 2.02689 2.03235 2.04034 2.04548 2.05077 2.05698 2.06719 2.07895 2.08784 2.09133 2.09976 2.10685 2.11102 2.12145 2.12972 2.13581 2.14150 2.14797 2.15576 2.16925 2.17660 2.18682 2.19070 2.20165 2.20646 2.21602 2.21860 2.23797 2.24978 2.25814 2.27058 2.27863 2.28192 2.29253 2.29993 2.32389 2.32581 2.34042 2.36087 2.37114 2.37469 2.38108 2.38888 2.39646 2.40190 2.40950 2.42231 2.43921 2.44543 2.46281 2.46526 2.49507 2.49951 2.51852 2.54143 2.54872 2.56488 2.58174 2.59198 2.59564 2.61350 2.62258 2.63542 2.65649 2.66934 2.67225 2.68888 2.70285 2.71522 2.71861 2.74124 2.75082 2.75640 2.76567 2.77736 2.78784 2.80037 2.80273 2.80843 2.81887 2.83523 2.83984 2.84639 2.85143 2.85689 2.87215 2.87497 2.89186 2.89574 2.90921 2.91247 2.91776 2.92438 2.93661 2.94661 2.95567 2.96095 2.96478 2.97510 2.98016 2.98925 2.99098 2.99958 3.01212 3.01497 3.02710 3.03112 3.04125 3.05979 3.07204 3.07531 3.07953 3.08660 3.09663 3.10299 3.12296 3.12586 3.13394 3.13420 3.14658 3.15209 3.17128 3.17521 3.18376 3.19304 3.19697 3.20348 3.20846 3.21184 3.22248 3.22840 3.22990 3.24739 3.25334 3.26078 3.26604 3.26895 3.27462 3.29394 3.30244 3.30646 3.31422 3.32442 3.33292 3.34001 3.34579 3.35155 3.35718 3.36211 3.37662 3.38270 3.38540 3.39033 3.39992 3.41129 3.43283 3.44130 3.44921 3.45633 3.46660 3.48211 3.49126 3.49941 3.50508 3.51834 3.53698 3.54304 3.56236 3.56438 3.57155 3.58103 3.59436 3.60822 3.61915 3.62431 3.63866 3.64616 3.66360 3.66948 3.67584 3.69232 3.70036 3.70568 3.71438 3.73531 3.73618 3.75244 3.76376 3.76753 3.77514 3.78157 3.80171 3.80821 3.82683 3.84344 3.84753 3.85305 3.85946 3.87341 3.89306 3.90039 3.91386 3.92781 3.94477 3.95147 3.95611 3.97805 3.99325 4.00167 4.01380 4.02312 4.03649 4.04877 4.07217 4.07942 4.10684 4.11206 4.12498 4.14406 4.15224 4.16385 4.18678 4.20430 4.22163 4.23440 4.25412 4.26394 4.26741 4.28968 4.29247 4.29889 4.30845 4.31908 4.32521 4.33291 4.34273 4.35157 4.35399 4.36132 4.37067 4.38013 4.39127 4.39572 4.40550 4.42617 4.42799 4.43677 4.44267 4.45077 4.46351 4.48032 4.48533 4.49007 4.49863 4.50916 4.52003 4.53553 4.54559 4.55452 4.56892 4.59125 4.59929 4.60685 4.61591 4.62896 4.63342 4.64670 4.66376 4.67075 4.68022 4.69165 4.69813 4.70206 4.71079 4.71336 4.71891 4.72722 4.72948 4.73350 4.74118 4.74617 4.76282 4.76912 4.78282 4.80082 4.80801 4.81506 4.82438 4.83790 4.86308 4.86854 4.87935 4.90806 4.92260 4.92674 4.93673 4.96732 4.99060 4.99692 5.00672 5.04140 5.08627 5.09259 5.11510 5.15186 5.15549 5.18703 5.19237 5.20275 5.22562 5.23583 5.26703 5.27866 5.29160 5.31123 5.31294 5.33820 5.36445 5.39751 5.43757 5.46514 5.48423 5.49662 5.52137 5.54955 5.56039 5.59968 5.62381 5.65207 5.68233 5.75387 5.76676 5.76905 5.82187 5.82490 5.84715 5.85762 5.86784 5.89087 5.91807 5.92343 5.99798 6.03944 6.08710 6.11085 6.16324 6.22960 6.29737 6.38073 6.40085 6.42071 6.48711 6.51638 6.52618 6.53668 6.54443 6.56548 6.57848 6.58846 6.59628 6.60231 6.61029 6.61593 6.63638 6.64184 6.65726 6.68610 6.72800 6.73783 6.74944 6.76142 6.82434 6.83695 6.84333 6.89772 6.90349 6.96905 7.04914 7.10658 7.13119 7.13368 7.15801 7.17449 7.19478 7.20772 7.22396 7.24851 7.25828 7.27425 7.29314 7.29715 7.30169 7.32184 7.34243 7.34298 7.35385 7.35566 7.36516 7.37663 7.37958 7.40959 7.41637 7.43548 7.44203 7.44881 7.45260 7.47033 7.48173 7.49180 7.51620 7.53414 7.58326 7.59136 7.59535 7.61545 7.63107 7.63877 7.66803 7.68212 7.69795 7.70818 7.72062 7.81458 7.84072 7.85409 7.85727 7.88372 7.92362 7.93008 7.93881 7.94777 7.97784 7.98246 8.01761 8.05192 8.07157 8.09815 8.10757 8.11185 8.15867 8.17973 8.24798 8.26396 8.28923 8.31245 8.33802 8.37652 8.40579 8.42401 8.42874 8.43342 8.48862 8.54627 8.55612 8.61579 9.00540 9.09713 9.14009 9.37724 10.02754 10.42784 10.43631 10.50055 10.51402 10.59575 10.60331 10.65970 10.81780 10.82828 11.08412 11.13878 11.14695 11.38253 11.47958 11.93660 14.49322 14.51212 14.60079 14.94395 15.10567 19.29241 19.32012 19.32861 19.35602 19.36301 19.37480 19.38013 19.39530 19.41962 19.44795 19.46648 19.47761 19.63339 19.85042 19.86477 24.02816 24.25447 24.42169 24.42639 24.44577 24.49561 24.54877 24.95190 24.99125 25.05226 25.15744 25.35142 25.40495 25.61445 25.78104 26.05191 27.02199 28.16124 36.19666 36.33050 36.45131 50.28193 66.99301 67.04664 67.05882 216.03686 1-A. Mulliken charges: 1 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 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.301086 -0.465524 -0.474995 -0.562062 -0.591474 -0.736689 -0.669146 -0.955410 0.619876 0.058127 0.122418 0.371312 -0.445354 -0.369801 0.077677 -0.311890 0.212557 -0.658473 0.320390 1.940247 -0.621576 0.686383 0.004320 0.211278 0.180867 0.160482 0.222496 0.146118 0.159214 0.169596 0.164222 0.215602 0.176620 0.149763 0.188648 0.236384 0.173450 0.195434 -0.00000 -2.0178 5.4758 -0.8648 5.8995 -174.6154 -142.8536 -137.0809 8.7680 -4.6190 -2.3567 -23.0988 8.6631 14.4357 8.7680 -4.6190 -2.3567 -144.7560 24.7765 12.9719 -5.6024 16.7498 -8.8158 5.7407 -19.7752 -11.0860 9.5514 -9061.0644 -2904.7469 -764.0361 434.6878 -147.5061 119.3974 -35.5115 -43.2023 -16.9635 -1899.6069 -1415.8193 -601.7702 44.2095 -17.0974 -33.4399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ13 PAULAPLA 2021-12-12T00:00:00.000 0 Single Point triflumizole_E CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2905602 RMSD=6.785e-09 Dipole=-0.9417838,2.1100239,-0.2192442 Quadrupole=-17.9864543,7.4571506,10.5293037,4.9951047,-2.9007613,-2.1901449 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1775358519 1.5660542352 -0.1090533561 0 -1.1174674999 -2.9527490201 -0.5986670423 0 -0.5727756807 -2.1645861559 1.3514772417 0 -2.610220034 -2.8103662975 0.9689641202 0 2.156505225 1.4996363284 1.5124590007 0 2.6208543935 -0.6688029811 -0.3751346167 0 0.3869758233 -0.4293954102 -0.8378684184 0 4.7709984099 -1.2212804023 -0.2099552454 0 1.3342352275 -0.2263737637 -0.0122994817 0 1.2220298203 0.4481536729 1.3480283271 0 1.8891031855 2.6486360878 0.6818161596 0 -0.9133109735 0.0477029166 -0.599415882 0 3.0856753238 3.5789543746 0.7491774006 0 -1.9090075128 -0.7762692825 -0.044502512 0 -1.2632540668 1.3397004917 -1.0072306911 0 -3.2154955208 -0.3117778005 0.1074392157 0 3.0210571097 -1.0983510649 -1.6397906352 0 4.3537807161 2.9657981868 0.1497773432 0 3.7310542547 -0.7648061728 0.4401331902 0 -1.5613749302 -2.1639995513 0.4145695011 0 -2.5612474607 1.8104402268 -0.8566641224 0 -3.5263666459 0.9767688599 -0.3010887397 0 4.3341222805 -1.4261568371 -1.5160419625 0 1.4293300001 -0.2921177273 2.1239119587 0 0.196588674 0.8030360839 1.4799915422 0 0.9742875255 3.1379010177 1.037071004 0 1.7215726879 2.3256502729 -0.3537923461 0 2.8192476676 4.4940477318 0.2096702132 0 3.2561405436 3.865812795 1.7926627878 0 -0.5017498952 1.977132397 -1.4383962186 0 -3.9736406749 -0.9473086471 0.5431758832 0 2.3439657967 -1.113910658 -2.4749562229 0 4.1904685176 2.6787210016 -0.8941591579 0 5.1838231762 3.6770834427 0.1777321448 0 4.6598598698 2.0705702616 0.6966834329 0 3.7082995948 -0.5004189539 1.4827119745 0 -2.8144087365 2.8159039825 -1.1678203114 0 4.9979729763 -1.7940742222 -2.2820330029