Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization triflumizole_E CONF27 gas EM64L-G16RevC.01 10-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 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941290/Gau-20182.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941290/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF27/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF27 gas 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 1.7245 1.3407 1.3329 1.336 1.3898 1.4207 1.3915 1.3815 1.3757 1.264 1.3829 1.2913 1.3731 1.5203 1.0951 1.0962 1.5195 1.094 1.0974 1.4018 1.3946 1.5214 1.092 1.094 1.386 1.5014 1.3829 1.0826 1.3851 1.0804 1.3545 1.075 1.0888 1.0895 1.0917 1.0772 1.3838 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 38 115.8346 125.3301 128.303 106.2873 124.2797 105.7361 116.9226 116.3793 126.6891 114.0853 107.1334 111.6868 108.9577 108.0251 106.673 113.6657 106.2271 110.3537 109.2554 110.0721 106.9809 120.1262 121.3261 118.3186 113.6983 110.8165 106.619 110.1741 109.5712 105.5783 120.3701 119.6166 120.0128 121.3558 119.151 119.4701 120.078 120.6529 119.2684 105.2978 121.6452 133.0561 112.0041 110.7831 111.2915 107.2445 107.7442 107.5629 111.7975 123.0131 125.1881 107.3137 106.7149 111.4994 107.0914 112.0826 111.8304 119.4581 120.1799 120.3618 119.6211 119.9865 120.3903 110.8792 121.3952 127.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74.1092 -165.2149 -48.7468 -102.5691 137.2622 21.6425 9.0229 -169.9584 -167.2765 13.7422 -177.205 3.0925 -0.2298 -179.9323 176.7929 -3.5898 -0.0624 179.5549 176.4592 -4.6789 122.9775 -62.6142 0.3233 -179.2841 -0.4786 179.3963 48.2468 -71.4063 173.0755 -130.6205 109.7264 -5.7918 -60.9016 63.8358 178.2488 57.5407 -177.7218 -63.3088 174.7347 -60.5278 53.8852 176.5972 -3.6705 2.0227 -178.245 -175.9675 2.2771 -1.4612 176.7834 63.483 -176.8233 -57.1995 -61.5985 58.0952 177.719 -177.3376 -57.6438 61.9799 -1.1954 179.1074 179.0732 -0.6239 -59.7836 60.5469 -179.1759 119.9498 -119.7198 0.5574 0.0561 179.8565 -178.183 1.6174 -179.7139 -0.2513 -0.0126 179.4501 0.4375 -179.4275 -179.9091 0.2259 -179.7189 0.8205 0.4811 -178.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2184.6373714964 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= 1.57D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.21D-07 NBFU= 602 Berny optimization. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00286 0.00624 0.00783 0.01072 0.01511 0.01631 0.01785 0.02012 0.02116 0.02163 0.02230 0.02253 0.02274 0.02283 0.02297 0.02298 0.02309 0.02391 0.02522 0.02643 0.02917 0.03291 0.03647 0.03953 0.04856 0.04989 0.05241 0.05434 0.05602 0.05618 0.06964 0.07433 0.08532 0.10609 0.11068 0.11778 0.12079 0.12532 0.14196 0.14713 0.15111 0.15987 0.15999 0.16000 0.16004 0.16011 0.16022 0.16085 0.16173 0.19883 0.21922 0.22403 0.23206 0.23260 0.23594 0.24171 0.24485 0.24676 0.24880 0.24998 0.25016 0.25065 0.25261 0.26047 0.27813 0.28788 0.30035 0.30448 0.30609 0.31813 0.32738 0.33858 0.34200 0.34223 0.34331 0.34373 0.34447 0.34630 0.34873 0.35192 0.35689 0.35825 0.35887 0.36005 0.36262 0.36600 0.37736 0.38534 0.41446 0.43288 0.44302 0.44782 0.46283 0.46493 0.47540 0.47707 0.48337 0.48429 0.49541 0.49875 0.51703 0.52634 0.56579 0.58540 0.61272 0.66762 0.81689 -3.31464396e-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 3.31621 2.56988 2.55088 2.55425 2.66169 2.72808 2.64991 2.63601 2.62774 2.40479 2.63520 2.45971 2.62397 2.88994 2.06781 2.06871 2.88353 2.06715 2.07124 2.66334 2.65027 2.89120 2.06484 2.07187 2.63214 2.84797 2.62542 2.04759 2.62630 2.04248 2.57167 2.03177 2.06198 2.06473 2.06892 2.03463 2.62846 2.04568 2.03816 2.01784 2.19502 2.23433 1.85323 2.16380 1.84523 2.04830 2.02580 2.20883 1.99420 1.85669 1.94365 1.90036 1.88565 1.87978 1.97283 1.83593 1.91145 1.92107 1.93127 1.88732 2.10425 2.11333 2.06107 1.97496 1.91653 1.86824 1.92780 1.92298 1.84819 2.10686 2.09044 2.08581 2.11829 2.07214 2.09257 2.09005 2.09608 2.09705 1.84051 2.11182 2.33085 1.94049 1.93678 1.93720 1.87975 1.88352 1.88369 1.94991 2.13057 2.20230 1.86317 1.85888 1.94880 1.86519 1.96344 1.95776 2.08413 2.10265 2.09640 2.08608 2.09143 2.10566 1.93587 2.11501 2.23231 1.26679 -2.91916 -0.87564 -1.73696 2.44970 0.42503 0.12966 -2.98949 -2.96930 0.19473 -3.10928 0.03318 -0.00265 3.13981 3.10388 -0.06621 -0.00170 3.11140 3.07726 -0.08942 2.08067 -1.16502 0.00521 -3.10646 -0.00702 3.13263 0.86029 -1.21237 3.03393 -2.25649 1.95403 -0.08286 -1.07871 1.08413 3.08271 0.96838 3.13122 -1.15338 3.05340 -1.06694 0.93164 3.06803 -0.08661 0.02748 -3.12716 -3.05998 0.06096 -0.01998 3.10096 1.05625 -3.13515 -1.04058 -1.10041 0.99138 3.08595 -3.13625 -1.04447 1.05010 -0.01746 3.12612 3.13715 -0.00245 -1.01198 1.08255 -3.09708 2.11672 -2.07193 0.03162 0.00238 -3.14106 -3.11832 0.02143 -3.13824 -0.00084 0.00137 3.13876 0.00595 -3.13353 -3.13667 0.00703 -3.13744 0.00836 0.00599 -3.13140 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00029 0.00028 0.00027 -0.00001 -0.00002 -0.00004 0.00014 0.00015 0.00058 0.00059 0.00021 0.00026 -0.00015 -0.00010 -0.00039 -0.00037 -0.00002 0.00000 0.00013 0.00012 -0.00013 -0.00011 0.00018 0.00016 -0.00029 -0.00013 -0.00044 -0.00043 -0.00042 -0.00042 -0.00042 -0.00041 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00007 0.00004 0.00003 0.00002 -0.00007 0.00000 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00013 0.00013 0.00013 0.00016 0.00016 0.00016 0.00016 0.00016 0.00016 -0.00001 0.00000 0.00008 0.00009 -0.00011 -0.00016 -0.00011 -0.00020 -0.00025 -0.00020 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00027 0.00010 0.00021 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 3.31627 2.56993 2.55088 2.55425 2.66172 2.72815 2.64993 2.63601 2.62775 2.40479 2.63521 2.45972 2.62398 2.88994 2.06781 2.06871 2.88352 2.06715 2.07123 2.66335 2.65026 2.89120 2.06484 2.07187 2.63216 2.84796 2.62542 2.04759 2.62628 2.04248 2.57167 2.03177 2.06198 2.06473 2.06892 2.03463 2.62846 2.04568 2.03815 2.01784 2.19500 2.23434 1.85324 2.16376 1.84523 2.04830 2.02580 2.20883 1.99421 1.85669 1.94365 1.90034 1.88565 1.87977 1.97279 1.83589 1.91143 1.92112 1.93127 1.88736 2.10422 2.11336 2.06108 1.97499 1.91649 1.86823 1.92778 1.92300 1.84819 2.10686 2.09045 2.08580 2.11829 2.07213 2.09258 2.09004 2.09608 2.09707 1.84051 2.11181 2.33087 1.94047 1.93677 1.93722 1.87977 1.88352 1.88369 1.94991 2.13059 2.20229 1.86314 1.85888 1.94876 1.86520 1.96347 1.95779 2.08412 2.10267 2.09639 2.08608 2.09141 2.10569 1.93587 2.11500 2.23232 1.26708 -2.91888 -0.87536 -1.73698 2.44968 0.42499 0.12980 -2.98934 -2.96872 0.19532 -3.10907 0.03344 -0.00280 3.13971 3.10349 -0.06658 -0.00172 3.11140 3.07740 -0.08930 2.08054 -1.16513 0.00540 -3.10631 -0.00731 3.13250 0.85986 -1.21281 3.03350 -2.25691 1.95361 -0.08326 -1.07868 1.08413 3.08270 0.96837 3.13119 -1.15343 3.05348 -1.06690 0.93167 3.06805 -0.08668 0.02748 -3.12725 -3.05999 0.06096 -0.01998 3.10097 1.05637 -3.13503 -1.04045 -1.10025 0.99154 3.08611 -3.13610 -1.04431 1.05026 -0.01747 3.12613 3.13723 -0.00236 -1.01210 1.08239 -3.09719 2.11651 -2.07218 0.03142 0.00238 -3.14105 -3.11833 0.02142 -3.13822 -0.00082 0.00137 3.13877 0.00622 -3.13343 -3.13646 0.00707 -3.13745 0.00834 0.00597 -3.13141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000993 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.633380e-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 1.7549 1.3599 1.3499 1.3517 1.4085 1.4436 1.4023 1.3949 1.3905 1.2726 1.3945 1.3016 1.3885 1.5293 1.0942 1.0947 1.5259 1.0939 1.0961 1.4094 1.4025 1.53 1.0927 1.0964 1.3929 1.5071 1.3893 1.0835 1.3898 1.0808 1.3609 1.0752 1.0912 1.0926 1.0948 1.0767 1.3909 1.0825 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.614 125.7655 128.0175 106.1823 123.9766 105.724 117.3591 116.07 126.5566 114.2593 106.3805 111.3627 108.8823 108.0395 107.7036 113.0346 105.1912 109.5178 110.0695 110.6534 108.1355 120.5647 121.0849 118.0908 113.157 109.8089 107.0421 110.4549 110.1784 105.8935 120.7142 119.7735 119.508 121.3691 118.7249 119.8955 119.7513 120.0963 120.1523 105.4535 120.9984 133.5481 111.1821 110.9694 110.9936 107.7018 107.9178 107.9276 111.7217 122.0729 126.1827 106.7519 106.5057 111.6579 106.8678 112.4967 112.1716 119.412 120.4728 120.115 119.5236 119.8303 120.6457 110.917 121.181 127.9018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.5815 -167.2556 -50.1703 -99.5206 140.3574 24.3525 7.4292 -171.2851 -170.1284 11.1573 -178.1485 1.9011 -0.1518 179.8978 177.8393 -3.7935 -0.0973 178.2699 176.3141 -5.1236 119.2137 -66.7508 0.2985 -177.9872 -0.4021 179.4863 49.2911 -69.4639 173.8311 -129.2873 111.9577 -4.7473 -61.8058 62.116 176.6262 55.4841 179.4059 -66.084 174.9471 -61.1311 53.3791 175.7851 -4.9626 1.5745 -179.1732 -175.3239 3.4929 -1.1449 177.6719 60.5185 -179.631 -59.621 -63.0488 56.8017 176.8117 -179.694 -59.8435 60.1665 -1.0002 179.1137 179.7455 -0.1406 -57.9825 62.0256 -177.4495 121.279 -118.7129 1.8119 0.1366 -179.9692 -178.6666 1.2276 -179.8078 -0.0481 0.0782 179.838 0.3407 -179.5383 -179.718 0.403 -179.7623 0.4787 0.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442054751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041700 0.000000 6.032977 2.153512 0.000000 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4.031183 4.269518 5.602562 4.181409 4.849655 5.018133 3.496779 6.596017 2.175093 6.872314 7.686501 8.111886 4.507498 1.092608 4.061828 6.115516 8.815426 8.994555 4.430629 5.703336 5.709642 3.773659 4.325019 2.499640 2.516187 7.794993 8.522429 5.058609 1.763352 0.000000 10.429726 5.257928 6.958115 7.335870 3.411843 4.822842 6.004251 4.934752 5.089559 4.710581 2.815039 6.785357 2.177071 7.098133 7.692810 8.191143 5.500026 1.094828 4.462105 6.573431 8.716230 8.930746 5.530233 5.322785 5.294614 2.586437 3.793375 3.080781 2.519729 7.776765 8.624260 6.135651 1.767573 1.768860 0.000000 9.328314 5.623802 6.473478 7.640172 2.460937 2.163985 4.071396 2.123243 2.833239 2.683458 3.631374 5.135414 3.808251 6.211995 5.558732 7.394258 3.255401 3.594610 1.076678 6.380181 6.855144 7.665606 3.196218 2.484718 3.771431 4.197499 4.369468 3.677305 4.904437 5.090150 8.253062 4.228377 2.648201 4.256551 4.222079 0.000000 2.867503 6.024458 6.025691 6.013130 6.319661 6.447643 4.583304 8.498189 5.175076 5.059453 6.749507 3.414513 7.717016 3.872476 2.151152 3.395336 7.203263 8.947832 7.406027 5.379477 1.082525 2.148827 8.388619 5.102274 4.263861 7.414143 5.995341 7.324194 8.135613 2.478437 4.285873 6.961950 8.794407 9.686850 9.498538 7.385499 0.000000 10.896583 6.363109 6.047568 7.969791 5.817386 3.249128 4.996950 2.154545 4.578053 5.707896 6.292700 6.380960 5.464926 7.168087 7.218769 8.534811 2.195118 5.203523 3.165749 6.786692 8.574490 9.152322 1.078546 5.898270 6.628009 7.143598 6.806863 4.681629 6.245329 6.936724 9.226349 2.765119 4.638385 4.929310 6.218649 4.178060 9.292589 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4075974 0.1391827 0.1324064 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= 617 615 616 617 617 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.6754470264 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 -0.0461223888 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.4006763559 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 -0.0433012428 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2172.5734897836 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 -0.0438812369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2182.0335623232 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 -0.0453122489 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2169.6170743245 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 -0.0446014812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2175.8457208353 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 -0.0448957351 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2175.7042929633 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 -0.0448239293 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2178.6621880554 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 -0.0450991793 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.4261188932 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 -0.0450227162 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.4875482372 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 -0.0450447671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.1763258924 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 -0.0450086940 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.0714325799 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 -0.0449982002 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.1975063772 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 -0.0450097403 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.2481436218 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 -0.0450145643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2177.2591843030 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 -0.0450163074 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= 1.66D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.26D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.65982375379 -1579.84441624718 -0.184592493385 -1580.13590557379 -0.291489326611 -1580.16693525681 -0.031029683024 -1580.18714439025 -0.020209133436 -1580.18768770468 -0.000543314435 -1580.18777515607 -0.000087451383 -1580.18778375842 -0.000008602351 -1580.18778477823 -0.000001019817 -1580.18778498939 -0.000000211151 -1580.18778500269 -0.000000013308 -1580.18778500402 -0.000000001326 -1580.18778500434 -0.000000000325 -1580.18778500426 0.000000000081 -1580.18778500425 0.000000000018 -1580.18778500429 -0.000000000045 -1580.18778500 16 1.575552020803e+03 -8.085612578351e+03 2.745279606523e+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. -8.74939308e-01 -6.41547449e-01 6.25751288e-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 -0.013861443 0.004214869 0.000791557 0.013385067 0.008756198 -0.005117311 0.005473507 -0.014732098 0.000336006 -0.010359416 0.000038607 -0.011319241 0.009543784 0.004967484 0.004238113 -0.003738479 0.002402173 -0.000688333 -0.003178913 -0.007840901 -0.002778446 0.014844238 -0.001371294 0.002979797 0.000790455 0.004510732 0.002744725 -0.007794834 -0.001280175 0.007698228 -0.004377642 0.004279555 -0.010230994 0.000335552 0.000311427 0.000271469 -0.001037637 -0.002547724 -0.002688102 -0.001816079 0.000109366 0.000336389 0.001062089 0.000331231 0.005620525 -0.003550133 -0.000145300 -0.004802077 -0.004741758 -0.009393247 -0.005320309 0.003817832 -0.000065881 0.000187619 0.002462528 0.014899981 0.007122354 -0.006092300 0.004364557 0.009565702 -0.000364789 0.001308660 0.005487592 0.005867103 -0.001802487 -0.000651010 0.003664956 -0.011553171 -0.004211647 0.001049489 -0.000243098 -0.000066142 0.000457599 -0.000014755 -0.000566650 0.000899356 0.000868018 0.000828400 -0.000371872 -0.000754472 0.001209180 -0.001185919 -0.000951626 0.001711867 -0.001015528 0.000377733 -0.001761285 0.001119226 0.000058994 0.000145562 0.000720216 -0.000552668 -0.001262486 -0.000474698 0.000567735 0.000274788 -0.000361632 -0.000404157 0.002271535 0.000936013 -0.001396999 -0.001668202 0.000189569 0.002212484 -0.000244328 -0.001792614 0.000625722 -0.000915415 -0.000856638 0.000434269 0.000704578 0.000353746 -0.000589744 -0.000234006 0.014899981 0.004844958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19155487289 -1580.19155730569 -0.000002432804 -1580.19155732518 -0.000000019482 -1580.19155733237 -0.000000007198 -1580.19155733413 -0.000000001756 -1580.19155733464 -0.000000000511 -1580.19155733473 -0.000000000090 -1580.19155733479 -0.000000000060 -1580.19155733462 0.000000000169 -1580.19155733 9 1.574908139216e+03 -8.070411089542e+03 2.738097224996e+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) PT133094.200S Fri Dec 10 23:41:49 2021 -8.77249863e-01 -5.14199943e-01 6.47740007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1915573 4.029E-9 7.493E-6 -12.754243,4.9479789,7.8062641,1.0367023,-5.6938399,0.4711247 C01 [X(C15H15Cl1F3N3O1)] -0.8197571 0.6926972 0.5492767 -0.000006387 0.000002292 0.000001126 0.000009155 0.000004526 -0.000000496 -0.000001787 0.000016252 0.000001462 0.000003817 -0.000000499 0.000002780 0.000021942 -0.000007620 0.000010560 0.000014403 0.000011768 -0.000014911 0.000002251 -0.000005132 -0.000000440 -0.000002797 -0.000003682 0.000017787 -0.000010812 0.000000509 0.000003286 -0.000011473 -0.000006712 0.000003359 -0.000013580 0.000013758 -0.000034111 -0.000003626 0.000006658 0.000021844 0.000009053 0.000003852 0.000007210 0.000009970 -0.000001075 -0.000003499 0.000002352 -0.000001706 -0.000009563 -0.000004437 0.000001571 -0.000001125 -0.000005327 -0.000006532 0.000008330 -0.000001229 -0.000000253 -0.000001829 0.000001464 -0.000001484 0.000000793 -0.000018222 -0.000024459 -0.000009168 -0.000003976 0.000001473 0.000001303 0.000010063 -0.000002306 -0.000000628 0.000000083 0.000003453 -0.000013283 -0.000001265 0.000002904 0.000001508 0.000001976 -0.000001531 -0.000000486 -0.000001847 -0.000001251 0.000004586 0.000001246 -0.000002415 0.000002104 -0.000001637 0.000001060 0.000000641 0.000000011 -0.000002359 -0.000000100 -0.000000187 -0.000000141 0.000000243 -0.000000429 0.000000596 0.000001874 -0.000000684 -0.000001579 0.000003285 -0.000001182 -0.000000620 0.000001119 -0.000000775 -0.000000224 0.000000086 0.000001136 -0.000001568 -0.000000716 0.000003000 -0.000000056 -0.000002371 -0.000000753 0.000000947 -0.000000687 0.000000489 0.000001586 -0.000001871 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization triflumizole_E CONF27 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF27 gas 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/gas/CONF27/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 1.7549 1.3599 1.3499 1.3517 1.4085 1.4436 1.4023 1.3949 1.3905 1.2726 1.3945 1.3016 1.3885 1.5293 1.0942 1.0947 1.5259 1.0939 1.0961 1.4094 1.4025 1.53 1.0927 1.0964 1.3929 1.5071 1.3893 1.0835 1.3898 1.0808 1.3609 1.0752 1.0912 1.0926 1.0948 1.0767 1.3909 1.0825 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 115.614 125.7655 128.0175 106.1823 123.9766 105.724 117.3591 116.07 126.5566 114.2593 106.3805 111.3627 108.8823 108.0395 107.7036 113.0346 105.1912 109.5178 110.0695 110.6534 108.1355 120.5647 121.0849 118.0908 113.157 109.8089 107.0421 110.4549 110.1784 105.8935 120.7142 119.7735 119.508 121.3691 118.7249 119.8955 119.7513 120.0963 120.1523 105.4535 120.9984 133.5481 111.1821 110.9694 110.9936 107.7018 107.9178 107.9276 111.7217 122.0729 126.1827 106.7519 106.5057 111.6579 106.8678 112.4967 112.1716 119.412 120.4728 120.115 119.5236 119.8303 120.6457 110.917 121.181 127.9018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 72.5815 -167.2556 -50.1703 -99.5206 140.3574 24.3525 7.4292 -171.2851 -170.1284 11.1573 -178.1485 1.9011 -0.1518 179.8978 177.8393 -3.7935 -0.0973 178.2699 176.3141 -5.1236 119.2137 -66.7508 0.2985 -177.9872 -0.4021 179.4863 49.2911 -69.4639 173.8311 -129.2873 111.9577 -4.7473 -61.8058 62.116 176.6262 55.4841 179.4059 -66.084 174.9471 -61.1311 53.3791 175.7851 -4.9626 1.5745 -179.1732 -175.3239 3.4929 -1.1449 177.6719 60.5185 -179.631 -59.621 -63.0488 56.8017 176.8117 -179.694 -59.8435 60.1665 -1.0002 179.1137 179.7455 -0.1406 -57.9825 62.0256 -177.4495 121.279 -118.7129 1.8119 0.1366 -179.9692 -178.6666 1.2276 -179.8078 -0.0481 0.0782 179.838 0.3407 -179.5383 -179.718 0.403 -179.7623 0.4787 0.3432 -179.4158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00229 0.00358 0.00434 0.00590 0.00740 0.01079 0.01183 0.01252 0.01495 0.01660 0.01785 0.01970 0.02081 0.02227 0.02588 0.02604 0.02676 0.02700 0.02913 0.03208 0.03820 0.03902 0.04313 0.04513 0.04578 0.04815 0.05065 0.05285 0.05834 0.06003 0.06414 0.07174 0.08126 0.09725 0.09819 0.10366 0.10649 0.10841 0.11348 0.11840 0.11908 0.12013 0.12228 0.12324 0.12809 0.13208 0.14254 0.14390 0.15871 0.16212 0.16928 0.18329 0.19077 0.19207 0.19492 0.20670 0.20986 0.21911 0.22620 0.23106 0.23415 0.23631 0.23648 0.24255 0.25455 0.26695 0.27408 0.27645 0.28914 0.30007 0.31046 0.31139 0.32170 0.32503 0.32690 0.32993 0.33057 0.33265 0.33363 0.33616 0.33912 0.34331 0.34796 0.35384 0.35713 0.36052 0.36482 0.36512 0.36911 0.37253 0.37770 0.38434 0.38831 0.39954 0.41808 0.42573 0.44285 0.45105 0.46239 0.46506 0.47064 0.49610 0.50608 0.50848 0.53977 0.58812 0.76360 Angle between quadratic step and forces= 72.12 degrees. 1 2 0.00033219 0.00000011 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31621 2.56988 2.55088 2.55425 2.66169 2.72808 2.64991 2.63601 2.62774 2.40479 2.63520 2.45971 2.62397 2.88994 2.06781 2.06871 2.88353 2.06715 2.07124 2.66334 2.65027 2.89120 2.06484 2.07187 2.63214 2.84797 2.62542 2.04759 2.62630 2.04248 2.57167 2.03177 2.06198 2.06473 2.06892 2.03463 2.62846 2.04568 2.03816 2.01784 2.19502 2.23433 1.85323 2.16380 1.84523 2.04830 2.02580 2.20883 1.99420 1.85669 1.94365 1.90036 1.88565 1.87978 1.97283 1.83593 1.91145 1.92107 1.93127 1.88732 2.10425 2.11333 2.06107 1.97496 1.91653 1.86824 1.92780 1.92298 1.84819 2.10686 2.09044 2.08581 2.11829 2.07214 2.09257 2.09005 2.09608 2.09705 1.84051 2.11182 2.33085 1.94049 1.93678 1.93720 1.87975 1.88352 1.88369 1.94991 2.13057 2.20230 1.86317 1.85888 1.94880 1.86519 1.96344 1.95776 2.08413 2.10265 2.09640 2.08608 2.09143 2.10566 1.93587 2.11501 2.23231 1.26679 -2.91916 -0.87564 -1.73696 2.44970 0.42503 0.12966 -2.98949 -2.96930 0.19473 -3.10928 0.03318 -0.00265 3.13981 3.10388 -0.06621 -0.00170 3.11140 3.07726 -0.08942 2.08067 -1.16502 0.00521 -3.10646 -0.00702 3.13263 0.86029 -1.21237 3.03393 -2.25649 1.95403 -0.08286 -1.07871 1.08413 3.08271 0.96838 3.13122 -1.15338 3.05340 -1.06694 0.93164 3.06803 -0.08661 0.02748 -3.12716 -3.05998 0.06096 -0.01998 3.10096 1.05625 -3.13515 -1.04058 -1.10041 0.99138 3.08595 -3.13625 -1.04447 1.05010 -0.01746 3.12612 3.13715 -0.00245 -1.01198 1.08255 -3.09708 2.11672 -2.07193 0.03162 0.00238 -3.14106 -3.11832 0.02143 -3.13824 -0.00084 0.00137 3.13876 0.00595 -3.13353 -3.13667 0.00703 -3.13744 0.00836 0.00599 -3.13140 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 -0.00006 -0.00003 0.00002 0.00011 0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00000 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00002 -0.00014 -0.00001 -0.00002 0.00011 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00008 0.00005 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00048 0.00048 0.00047 -0.00033 -0.00038 -0.00042 0.00009 0.00005 0.00073 0.00069 0.00040 0.00039 -0.00013 -0.00013 -0.00050 -0.00052 0.00004 0.00002 0.00020 0.00023 -0.00045 -0.00043 0.00006 0.00008 -0.00014 -0.00010 -0.00054 -0.00054 -0.00050 -0.00057 -0.00058 -0.00054 0.00011 0.00006 0.00005 0.00008 0.00004 0.00002 0.00023 0.00018 0.00016 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00009 -0.00010 -0.00009 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00009 -0.00014 -0.00007 -0.00010 -0.00015 -0.00008 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00017 0.00012 0.00017 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00007 -0.00006 -0.00003 0.00002 0.00011 0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00003 0.00000 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00001 -0.00002 -0.00014 -0.00001 -0.00002 0.00011 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00008 0.00005 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00048 0.00048 0.00047 -0.00033 -0.00038 -0.00042 0.00009 0.00005 0.00073 0.00069 0.00040 0.00039 -0.00013 -0.00013 -0.00050 -0.00052 0.00004 0.00002 0.00020 0.00023 -0.00045 -0.00043 0.00006 0.00008 -0.00014 -0.00010 -0.00054 -0.00054 -0.00050 -0.00057 -0.00058 -0.00054 0.00011 0.00006 0.00005 0.00008 0.00004 0.00002 0.00023 0.00018 0.00016 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00009 -0.00010 -0.00009 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00009 -0.00014 -0.00007 -0.00010 -0.00015 -0.00008 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00017 0.00012 0.00017 0.00013 -0.00000 0.00000 -0.00001 -0.00001 3.31625 2.56995 2.55083 2.55422 2.66172 2.72819 2.64993 2.63601 2.62774 2.40479 2.63523 2.45971 2.62397 2.88993 2.06782 2.06871 2.88350 2.06714 2.07122 2.66335 2.65023 2.89119 2.06485 2.07188 2.63215 2.84798 2.62543 2.04759 2.62630 2.04248 2.57167 2.03177 2.06198 2.06473 2.06892 2.03463 2.62845 2.04568 2.03815 2.01784 2.19497 2.23435 1.85324 2.16374 1.84523 2.04831 2.02581 2.20882 1.99421 1.85669 1.94367 1.90035 1.88563 1.87976 1.97268 1.83592 1.91143 1.92118 1.93129 1.88737 2.10422 2.11334 2.06109 1.97499 1.91644 1.86829 1.92780 1.92299 1.84819 2.10684 2.09047 2.08580 2.11829 2.07214 2.09257 2.09005 2.09609 2.09704 1.84051 2.11182 2.33085 1.94047 1.93677 1.93723 1.87976 1.88353 1.88369 1.94991 2.13058 2.20230 1.86315 1.85887 1.94875 1.86522 1.96346 1.95779 2.08412 2.10266 2.09640 2.08608 2.09142 2.10568 1.93587 2.11500 2.23232 1.26727 -2.91868 -0.87517 -1.73729 2.44932 0.42461 0.12975 -2.98944 -2.96858 0.19542 -3.10888 0.03357 -0.00278 3.13968 3.10339 -0.06673 -0.00165 3.11142 3.07746 -0.08919 2.08022 -1.16545 0.00527 -3.10638 -0.00716 3.13253 0.85976 -1.21291 3.03342 -2.25706 1.95345 -0.08340 -1.07860 1.08419 3.08275 0.96847 3.13126 -1.15337 3.05363 -1.06676 0.93180 3.06805 -0.08660 0.02748 -3.12717 -3.06000 0.06095 -0.01999 3.10097 1.05616 -3.13525 -1.04068 -1.10041 0.99137 3.08594 -3.13625 -1.04448 1.05010 -0.01746 3.12612 3.13716 -0.00245 -1.01207 1.08241 -3.09715 2.11662 -2.07208 0.03154 0.00239 -3.14105 -3.11833 0.02142 -3.13824 -0.00084 0.00137 3.13876 0.00611 -3.13341 -3.13650 0.00716 -3.13745 0.00836 0.00598 -3.13140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001494 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.074716e-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 1.7549 1.3599 1.3499 1.3517 1.4085 1.4436 1.4023 1.3949 1.3905 1.2726 1.3945 1.3016 1.3885 1.5293 1.0942 1.0947 1.5259 1.0939 1.0961 1.4094 1.4025 1.53 1.0927 1.0964 1.3929 1.5071 1.3893 1.0835 1.3898 1.0808 1.3609 1.0752 1.0912 1.0926 1.0948 1.0767 1.3909 1.0825 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.614 125.7655 128.0175 106.1823 123.9766 105.724 117.3591 116.07 126.5566 114.2593 106.3805 111.3627 108.8823 108.0395 107.7036 113.0346 105.1912 109.5178 110.0695 110.6534 108.1355 120.5647 121.0849 118.0908 113.157 109.8089 107.0421 110.4549 110.1784 105.8935 120.7142 119.7735 119.508 121.3691 118.7249 119.8955 119.7513 120.0963 120.1523 105.4535 120.9984 133.5481 111.1821 110.9694 110.9936 107.7018 107.9178 107.9276 111.7217 122.0729 126.1827 106.7519 106.5057 111.6579 106.8678 112.4967 112.1716 119.412 120.4728 120.115 119.5236 119.8303 120.6457 110.917 121.181 127.9018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.5815 -167.2556 -50.1703 -99.5206 140.3574 24.3525 7.4292 -171.2851 -170.1284 11.1573 -178.1485 1.9011 -0.1518 179.8978 177.8393 -3.7935 -0.0973 178.2699 176.3141 -5.1236 119.2137 -66.7508 0.2985 -177.9872 -0.4021 179.4863 49.2911 -69.4639 173.8311 -129.2873 111.9577 -4.7473 -61.8058 62.116 176.6262 55.4841 179.4059 -66.084 174.9471 -61.1311 53.3791 175.7851 -4.9626 1.5745 -179.1732 -175.3239 3.4929 -1.1449 177.6719 60.5185 -179.631 -59.621 -63.0488 56.8017 176.8117 -179.694 -59.8435 60.1665 -1.0002 179.1137 179.7455 -0.1406 -57.9825 62.0256 -177.4495 121.279 -118.7129 1.8119 0.1366 -179.9692 -178.6666 1.2276 -179.8078 -0.0481 0.0782 179.838 0.3407 -179.5383 -179.718 0.403 -179.7623 0.4787 0.3432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2177.2591843030 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 -0.0450163074 0.000000 6.100584 0.000000 6.079505 2.174797 0.000000 5.173028 2.172744 2.169781 0.000000 7.762549 4.127597 5.630986 6.128004 0.000000 8.129632 4.144590 4.486305 5.968547 2.923567 0.000000 5.949242 2.929201 2.925749 4.209107 3.545419 2.286032 0.000000 10.340247 6.041810 6.356145 7.959663 4.160618 2.228802 4.491029 0.000000 6.787632 3.382263 3.928334 5.087408 2.468332 1.402270 1.272561 3.582978 0.000000 6.751293 3.915069 5.027515 5.678883 1.408508 2.487963 2.505280 4.236187 1.529293 0.000000 7.666312 3.327922 5.201143 5.351512 1.443637 3.624802 3.865026 4.940173 3.103624 2.413724 0.000000 4.557309 2.965181 3.006279 3.674918 4.110153 3.610107 1.394487 5.831330 2.355305 2.965540 4.280276 0.000000 8.502832 3.117292 4.822117 5.248704 2.477163 3.460618 4.055606 4.466486 3.396925 3.345954 1.525898 4.767727 0.000000 4.020511 2.373493 2.377025 2.373971 4.861975 4.610953 2.435107 6.816184 3.435416 3.974511 4.615531 1.409377 4.972009 0.000000 4.018289 4.283240 4.306728 4.784100 4.630934 4.363241 2.435362 6.488270 3.092436 3.309907 5.070245 1.402460 5.827308 2.411364 0.000000 2.722993 3.452686 3.437947 2.703789 5.868084 5.921398 3.708372 8.144074 4.665738 4.959346 5.586890 2.435515 6.118289 1.392869 2.781656 0.000000 8.729828 4.459845 4.250348 6.079726 4.217820 1.394915 2.806211 2.264788 2.489708 3.819931 4.676464 4.194700 4.127051 5.022952 5.088272 6.383756 0.000000 9.951052 4.584884 6.087626 6.712147 3.037609 3.868507 5.137215 4.051398 4.258698 4.156418 2.550545 6.043068 1.529959 6.406937 7.024279 7.596418 4.439431 0.000000 9.265186 5.258575 5.821764 7.220247 2.955018 1.390543 3.605946 1.301623 2.510356 2.953603 3.895579 4.847695 3.745001 5.891125 5.433348 7.164446 2.227232 3.620686 0.000000 5.222980 1.359921 1.349870 1.351652 5.057369 4.648927 2.870926 6.690250 3.767987 4.497972 4.485916 2.523314 4.407314 1.507079 3.797436 2.505841 4.805990 5.845978 5.930646 0.000000 2.728103 4.968348 4.972819 4.961319 5.682612 5.730050 3.708770 7.870200 4.420237 4.448056 5.974058 2.434257 6.836191 2.789988 1.389310 2.415950 6.433297 8.127640 6.792574 4.297020 0.000000 1.754864 4.623529 4.614334 4.093354 6.218665 6.383211 4.194605 8.598134 5.055231 5.149200 6.190170 2.802459 6.952201 2.406817 2.400586 1.389777 6.979729 8.371435 7.544993 3.784291 1.390920 0.000000 10.046734 5.615524 5.514146 7.334926 4.776503 2.193029 4.105341 1.388543 3.555272 4.635055 5.332047 5.498874 4.652370 6.361899 6.306850 7.725640 1.360869 4.507305 2.145199 6.092851 7.678075 8.293975 0.000000 7.164842 4.976580 5.909721 6.661404 2.012600 2.826998 3.144074 4.241622 2.149234 1.094237 3.308144 3.590852 4.259124 4.771763 3.567316 5.662658 4.185341 4.822439 2.965728 5.456253 4.694930 5.623789 4.828468 0.000000 5.777473 3.695494 4.897957 5.190431 2.075004 3.383801 2.627711 5.291586 2.138693 1.094715 2.635422 2.531024 3.779449 3.386658 2.719589 4.155495 4.608261 4.832800 4.025151 4.132613 3.638333 4.253686 5.571663 1.767565 0.000000 8.246554 4.204809 6.197406 6.120546 2.026896 4.593013 4.925394 5.657999 4.125184 3.203793 1.093891 5.240259 2.161144 5.512819 5.914734 6.349236 5.672572 2.767890 4.645893 5.394991 6.708035 6.893950 6.202283 3.925381 3.336748 0.000000 6.657171 2.660886 4.631271 4.485991 2.083918 3.963449 3.535745 5.631384 3.097892 2.477890 1.096053 3.622854 2.170138 3.750807 4.426226 4.599587 4.964865 3.496546 4.537589 3.711721 5.172429 5.237051 5.841082 3.484790 2.253683 1.773223 0.000000 8.162883 2.586438 3.934820 4.726709 2.757019 2.740136 3.262797 3.975252 2.766566 3.200579 2.156924 4.137845 1.092666 4.381262 5.309484 5.648721 3.197579 2.168671 3.328820 3.745295 6.398927 6.532842 3.884602 4.139643 3.687048 3.063475 2.510313 0.000000 8.557557 2.963097 4.828475 4.902789 3.385627 4.414981 4.667189 5.465440 4.232383 4.200604 2.123923 5.196684 1.096389 5.103940 6.333570 6.143695 4.936086 2.167967 4.811142 4.320739 7.203384 7.110587 5.518138 5.183604 4.423255 2.494234 2.420331 1.747033 0.000000 4.873863 5.006580 5.027331 5.755439 4.551849 4.120976 2.655235 6.069896 3.002967 3.150722 5.282900 2.145137 6.075379 3.391384 1.083537 3.864968 4.921906 7.099906 5.024625 4.664638 2.145891 3.383929 6.012024 3.079247 2.801290 6.108255 4.828659 5.567168 6.734589 0.000000 2.859485 3.690586 3.661482 2.334394 6.608369 6.744820 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7.324194 8.135613 2.478437 4.285873 6.961950 8.794407 9.686850 9.498538 7.385499 0.000000 10.896583 6.363109 6.047568 7.969791 5.817386 3.249128 4.996950 2.154545 4.578053 5.707896 6.292700 6.380960 5.464926 7.168087 7.218769 8.534811 2.195118 5.203523 3.165749 6.786692 8.574490 9.152322 1.078546 5.898270 6.628009 7.143598 6.806863 4.681629 6.245329 6.936724 9.226349 2.765119 4.638385 4.929310 6.218649 4.178060 9.292589 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4075974 0.1391827 0.1324064 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= 1.66D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.26D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19155733450 -1580.19155733 1 1.574908138476e+03 -8.070411091933e+03 2.738097228127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.85% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.41D+02 8.72D+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= 6.15D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.57D-01 6.64D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 6.11D-03 6.45D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.75D-05 2.49D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.99D-08 1.05D-05. 43 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 4.03D-11 4.71D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.93D-14 3.01D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.88D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.720 -1.199 182.005 -19.561 -5.563 168.672 428.206 -16.889 291.239 -24.531 -22.804 261.600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95721.100S Sat Dec 11 00:49:50 2021 -8.77250504e-01 -5.14199762e-01 6.47739816e-01 3.18720433e+02 -1.19863973e+00 1.82005270e+02 -1.95614197e+01 -5.56347663e+00 1.68672342e+02 -3.5949 0.0010 0.0014 0.0017 1.0621 2.0087 23.9209 38.0001 41.5714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9065 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-0.000002762 -0.000003678 0.000017798 -0.000010848 0.000000456 0.000003284 -0.000011480 -0.000006710 0.000003360 -0.000013589 0.000013751 -0.000034113 -0.000003622 0.000006658 0.000021855 0.000009059 0.000003837 0.000007207 0.000009976 -0.000001075 -0.000003491 0.000002345 -0.000001704 -0.000009574 -0.000004424 0.000001564 -0.000001130 -0.000005337 -0.000006514 0.000008334 -0.000001236 -0.000000251 -0.000001838 0.000001424 -0.000001475 0.000000786 -0.000018219 -0.000024469 -0.000009167 -0.000003956 0.000001470 0.000001311 0.000010048 -0.000002299 -0.000000627 0.000000046 0.000003446 -0.000013295 -0.000001263 0.000002906 0.000001507 0.000001984 -0.000001533 -0.000000484 -0.000001847 -0.000001249 0.000004587 0.000001253 -0.000002413 0.000002106 -0.000001634 0.000001075 0.000000639 0.000000013 -0.000002359 -0.000000094 -0.000000193 -0.000000140 0.000000236 -0.000000432 0.000000596 0.000001871 -0.000000663 -0.000001565 0.000003294 -0.000001181 -0.000000621 0.000001120 -0.000000776 -0.000000221 0.000000089 0.000001136 -0.000001571 -0.000000715 0.000003006 -0.000000050 -0.000002368 -0.000000754 0.000000947 -0.000000688 0.000000501 0.000001575 -0.000001872 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF27/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF27 gas 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 2177.2591843030 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 -0.0450163074 0.000000 6.100584 0.000000 6.079505 2.174797 0.000000 5.173028 2.172744 2.169781 0.000000 7.762549 4.127597 5.630986 6.128004 0.000000 8.129632 4.144590 4.486305 5.968547 2.923567 0.000000 5.949242 2.929201 2.925749 4.209107 3.545419 2.286032 0.000000 10.340247 6.041810 6.356145 7.959663 4.160618 2.228802 4.491029 0.000000 6.787632 3.382263 3.928334 5.087408 2.468332 1.402270 1.272561 3.582978 0.000000 6.751293 3.915069 5.027515 5.678883 1.408508 2.487963 2.505280 4.236187 1.529293 0.000000 7.666312 3.327922 5.201143 5.351512 1.443637 3.624802 3.865026 4.940173 3.103624 2.413724 0.000000 4.557309 2.965181 3.006279 3.674918 4.110153 3.610107 1.394487 5.831330 2.355305 2.965540 4.280276 0.000000 8.502832 3.117292 4.822117 5.248704 2.477163 3.460618 4.055606 4.466486 3.396925 3.345954 1.525898 4.767727 0.000000 4.020511 2.373493 2.377025 2.373971 4.861975 4.610953 2.435107 6.816184 3.435416 3.974511 4.615531 1.409377 4.972009 0.000000 4.018289 4.283240 4.306728 4.784100 4.630934 4.363241 2.435362 6.488270 3.092436 3.309907 5.070245 1.402460 5.827308 2.411364 0.000000 2.722993 3.452686 3.437947 2.703789 5.868084 5.921398 3.708372 8.144074 4.665738 4.959346 5.586890 2.435515 6.118289 1.392869 2.781656 0.000000 8.729828 4.459845 4.250348 6.079726 4.217820 1.394915 2.806211 2.264788 2.489708 3.819931 4.676464 4.194700 4.127051 5.022952 5.088272 6.383756 0.000000 9.951052 4.584884 6.087626 6.712147 3.037609 3.868507 5.137215 4.051398 4.258698 4.156418 2.550545 6.043068 1.529959 6.406937 7.024279 7.596418 4.439431 0.000000 9.265186 5.258575 5.821764 7.220247 2.955018 1.390543 3.605946 1.301623 2.510356 2.953603 3.895579 4.847695 3.745001 5.891125 5.433348 7.164446 2.227232 3.620686 0.000000 5.222980 1.359921 1.349870 1.351652 5.057369 4.648927 2.870926 6.690250 3.767987 4.497972 4.485916 2.523314 4.407314 1.507079 3.797436 2.505841 4.805990 5.845978 5.930646 0.000000 2.728103 4.968348 4.972819 4.961319 5.682612 5.730050 3.708770 7.870200 4.420237 4.448056 5.974058 2.434257 6.836191 2.789988 1.389310 2.415950 6.433297 8.127640 6.792574 4.297020 0.000000 1.754864 4.623529 4.614334 4.093354 6.218665 6.383211 4.194605 8.598134 5.055231 5.149200 6.190170 2.802459 6.952201 2.406817 2.400586 1.389777 6.979729 8.371435 7.544993 3.784291 1.390920 0.000000 10.046734 5.615524 5.514146 7.334926 4.776503 2.193029 4.105341 1.388543 3.555272 4.635055 5.332047 5.498874 4.652370 6.361899 6.306850 7.725640 1.360869 4.507305 2.145199 6.092851 7.678075 8.293975 0.000000 7.164842 4.976580 5.909721 6.661404 2.012600 2.826998 3.144074 4.241622 2.149234 1.094237 3.308144 3.590852 4.259124 4.771763 3.567316 5.662658 4.185341 4.822439 2.965728 5.456253 4.694930 5.623789 4.828468 0.000000 5.777473 3.695494 4.897957 5.190431 2.075004 3.383801 2.627711 5.291586 2.138693 1.094715 2.635422 2.531024 3.779449 3.386658 2.719589 4.155495 4.608261 4.832800 4.025151 4.132613 3.638333 4.253686 5.571663 1.767565 0.000000 8.246554 4.204809 6.197406 6.120546 2.026896 4.593013 4.925394 5.657999 4.125184 3.203793 1.093891 5.240259 2.161144 5.512819 5.914734 6.349236 5.672572 2.767890 4.645893 5.394991 6.708035 6.893950 6.202283 3.925381 3.336748 0.000000 6.657171 2.660886 4.631271 4.485991 2.083918 3.963449 3.535745 5.631384 3.097892 2.477890 1.096053 3.622854 2.170138 3.750807 4.426226 4.599587 4.964865 3.496546 4.537589 3.711721 5.172429 5.237051 5.841082 3.484790 2.253683 1.773223 0.000000 8.162883 2.586438 3.934820 4.726709 2.757019 2.740136 3.262797 3.975252 2.766566 3.200579 2.156924 4.137845 1.092666 4.381262 5.309484 5.648721 3.197579 2.168671 3.328820 3.745295 6.398927 6.532842 3.884602 4.139643 3.687048 3.063475 2.510313 0.000000 8.557557 2.963097 4.828475 4.902789 3.385627 4.414981 4.667189 5.465440 4.232383 4.200604 2.123923 5.196684 1.096389 5.103940 6.333570 6.143695 4.936086 2.167967 4.811142 4.320739 7.203384 7.110587 5.518138 5.183604 4.423255 2.494234 2.420331 1.747033 0.000000 4.873863 5.006580 5.027331 5.755439 4.551849 4.120976 2.655235 6.069896 3.002967 3.150722 5.282900 2.145137 6.075379 3.391384 1.083537 3.864968 4.921906 7.099906 5.024625 4.664638 2.145891 3.383929 6.012024 3.079247 2.801290 6.108255 4.828659 5.567168 6.734589 0.000000 2.859485 3.690586 3.661482 2.334394 6.608369 6.744820 4.580790 8.941741 5.541244 5.837835 6.127322 3.414079 6.556439 2.148983 3.862486 1.080835 7.123125 8.072519 8.000515 2.703506 3.394206 2.146792 8.464060 6.615354 5.028207 6.824371 5.094198 6.128453 6.405309 4.945788 0.000000 8.263635 4.106355 3.432598 5.430425 4.816583 2.155592 2.585850 3.325249 2.776864 4.266619 5.089211 3.865613 4.505858 4.517090 4.867562 5.859303 1.075167 5.060674 3.248394 4.205466 6.131138 6.543615 2.241445 4.748783 4.858173 6.145057 5.173058 3.458456 5.147062 4.861772 6.532774 0.000000 10.100553 5.063723 6.380039 7.231450 2.751542 3.333629 4.978871 3.176628 3.933150 3.813628 2.823210 6.001911 2.176652 6.595196 6.856569 7.824181 4.002343 1.091151 2.760873 6.217346 8.048522 8.469133 3.887589 4.273246 4.671619 3.121776 3.841617 2.541082 3.080484 6.767190 8.422975 4.804069 0.000000 10.594596 4.884575 6.169970 6.920976 4.031183 4.269518 5.602562 4.181409 4.849655 5.018133 3.496779 6.596017 2.175093 6.872314 7.686501 8.111886 4.507498 1.092608 4.061828 6.115516 8.815426 8.994555 4.430629 5.703336 5.709642 3.773659 4.325019 2.499640 2.516187 7.794993 8.522429 5.058609 1.763352 0.000000 10.429726 5.257928 6.958115 7.335870 3.411843 4.822842 6.004251 4.934752 5.089559 4.710581 2.815039 6.785357 2.177071 7.098133 7.692810 8.191143 5.500026 1.094828 4.462105 6.573431 8.716230 8.930746 5.530233 5.322785 5.294614 2.586437 3.793375 3.080781 2.519729 7.776765 8.624260 6.135651 1.767573 1.768860 0.000000 9.328314 5.623802 6.473478 7.640172 2.460937 2.163985 4.071396 2.123243 2.833239 2.683458 3.631374 5.135414 3.808251 6.211995 5.558732 7.394258 3.255401 3.594610 1.076678 6.380181 6.855144 7.665606 3.196218 2.484718 3.771431 4.197499 4.369468 3.677305 4.904437 5.090150 8.253062 4.228377 2.648201 4.256551 4.222079 0.000000 2.867503 6.024458 6.025691 6.013130 6.319661 6.447643 4.583304 8.498189 5.175076 5.059453 6.749507 3.414513 7.717016 3.872476 2.151152 3.395336 7.203263 8.947832 7.406027 5.379477 1.082525 2.148827 8.388619 5.102274 4.263861 7.414143 5.995341 7.324194 8.135613 2.478437 4.285873 6.961950 8.794407 9.686850 9.498538 7.385499 0.000000 10.896583 6.363109 6.047568 7.969791 5.817386 3.249128 4.996950 2.154545 4.578053 5.707896 6.292700 6.380960 5.464926 7.168087 7.218769 8.534811 2.195118 5.203523 3.165749 6.786692 8.574490 9.152322 1.078546 5.898270 6.628009 7.143598 6.806863 4.681629 6.245329 6.936724 9.226349 2.765119 4.638385 4.929310 6.218649 4.178060 9.292589 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4075974 0.1391827 0.1324064 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= 1.66D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.26D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19155733464 -1580.19155733 1 1.574908139270e+03 -8.070411089835e+03 2.738097225235e+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. PT727.300S Sat Dec 11 00:50:28 2021 GINC-CIBELES2-332 PAULAPLA 11-Dec-2021 0 Wavefunction triflumizole_E CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1915573 RMSD=4.906e-09 Dipole=-0.8197566,0.6926975,0.5492767 Quadrupole=-12.7542305,4.9479728,7.8062577,1.0366984,-5.693837,0.4711241 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3770703105 0.9632379802 1.0127129152 0 -0.1837545987 0.0897439971 -2.0668333951 0 -0.817864441 -1.9653028916 -1.7436753071 0 -2.1475817934 -0.5623705287 -2.7293644715 0 2.2776143343 2.1562701183 0.5231832666 0 2.5746868918 -0.7253561903 0.91716342 0 0.3009697893 -0.7824337133 0.6871761261 0 4.7492257469 -1.1204786681 1.2049448932 0 1.329380426 -0.0817163897 0.9532202522 0 1.3539278374 1.4115686956 1.2822076732 0 1.9233598379 2.3657098478 -0.8605529908 0 -1.0070098739 -0.3036283908 0.7544793488 0 2.6313383357 1.4038778125 -1.8102953105 0 -1.8243050075 -0.2876088577 -0.3936123428 0 -1.5840093782 0.0566504344 1.9809233022 0 -3.1574235549 0.1077190602 -0.3124083224 0 2.8066863571 -2.0279628914 0.4753708207 0 4.1544312286 1.5466288683 -1.7861384438 0 3.8040672596 -0.2366408472 1.3454042842 0 -1.2481348223 -0.6859397614 -1.7280211338 0 -2.9156916022 0.4429618975 2.067926239 0 -3.6954093546 0.4710014746 0.9164437648 0 4.1384250453 -2.2408148866 0.6573863516 0 1.6420636286 1.5386202073 2.3301538384 0 0.3372802818 1.8008532828 1.1669420669 0 2.2197226612 3.3956567786 -1.0795884907 0 0.8358387685 2.2918811979 -0.9753510561 0 2.3404719331 0.3759045043 -1.5809790413 0 2.2484036767 1.6067068563 -2.817414946 0 -0.9752885577 0.0111668078 2.8761561862 0 -3.7712872529 0.129937617 -1.2017233957 0 2.0055854637 -2.6331361873 0.0906795853 0 4.5538097834 1.3427409021 -0.7913834112 0 4.6237778875 0.8474365074 -2.4822968478 0 4.4580028004 2.5595385149 -2.0698748133 0 3.9226831314 0.7675011458 1.7153573678 0 -3.3461146564 0.7186332265 3.0221812631 0 4.7046665958 -3.1297914672 0.4285807117 Gaussian 16 11-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 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF27/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF27 gas 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 2177.2591843030 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 -0.0450163074 0.000000 6.100584 0.000000 6.079505 2.174797 0.000000 5.173028 2.172744 2.169781 0.000000 7.762549 4.127597 5.630986 6.128004 0.000000 8.129632 4.144590 4.486305 5.968547 2.923567 0.000000 5.949242 2.929201 2.925749 4.209107 3.545419 2.286032 0.000000 10.340247 6.041810 6.356145 7.959663 4.160618 2.228802 4.491029 0.000000 6.787632 3.382263 3.928334 5.087408 2.468332 1.402270 1.272561 3.582978 0.000000 6.751293 3.915069 5.027515 5.678883 1.408508 2.487963 2.505280 4.236187 1.529293 0.000000 7.666312 3.327922 5.201143 5.351512 1.443637 3.624802 3.865026 4.940173 3.103624 2.413724 0.000000 4.557309 2.965181 3.006279 3.674918 4.110153 3.610107 1.394487 5.831330 2.355305 2.965540 4.280276 0.000000 8.502832 3.117292 4.822117 5.248704 2.477163 3.460618 4.055606 4.466486 3.396925 3.345954 1.525898 4.767727 0.000000 4.020511 2.373493 2.377025 2.373971 4.861975 4.610953 2.435107 6.816184 3.435416 3.974511 4.615531 1.409377 4.972009 0.000000 4.018289 4.283240 4.306728 4.784100 4.630934 4.363241 2.435362 6.488270 3.092436 3.309907 5.070245 1.402460 5.827308 2.411364 0.000000 2.722993 3.452686 3.437947 2.703789 5.868084 5.921398 3.708372 8.144074 4.665738 4.959346 5.586890 2.435515 6.118289 1.392869 2.781656 0.000000 8.729828 4.459845 4.250348 6.079726 4.217820 1.394915 2.806211 2.264788 2.489708 3.819931 4.676464 4.194700 4.127051 5.022952 5.088272 6.383756 0.000000 9.951052 4.584884 6.087626 6.712147 3.037609 3.868507 5.137215 4.051398 4.258698 4.156418 2.550545 6.043068 1.529959 6.406937 7.024279 7.596418 4.439431 0.000000 9.265186 5.258575 5.821764 7.220247 2.955018 1.390543 3.605946 1.301623 2.510356 2.953603 3.895579 4.847695 3.745001 5.891125 5.433348 7.164446 2.227232 3.620686 0.000000 5.222980 1.359921 1.349870 1.351652 5.057369 4.648927 2.870926 6.690250 3.767987 4.497972 4.485916 2.523314 4.407314 1.507079 3.797436 2.505841 4.805990 5.845978 5.930646 0.000000 2.728103 4.968348 4.972819 4.961319 5.682612 5.730050 3.708770 7.870200 4.420237 4.448056 5.974058 2.434257 6.836191 2.789988 1.389310 2.415950 6.433297 8.127640 6.792574 4.297020 0.000000 1.754864 4.623529 4.614334 4.093354 6.218665 6.383211 4.194605 8.598134 5.055231 5.149200 6.190170 2.802459 6.952201 2.406817 2.400586 1.389777 6.979729 8.371435 7.544993 3.784291 1.390920 0.000000 10.046734 5.615524 5.514146 7.334926 4.776503 2.193029 4.105341 1.388543 3.555272 4.635055 5.332047 5.498874 4.652370 6.361899 6.306850 7.725640 1.360869 4.507305 2.145199 6.092851 7.678075 8.293975 0.000000 7.164842 4.976580 5.909721 6.661404 2.012600 2.826998 3.144074 4.241622 2.149234 1.094237 3.308144 3.590852 4.259124 4.771763 3.567316 5.662658 4.185341 4.822439 2.965728 5.456253 4.694930 5.623789 4.828468 0.000000 5.777473 3.695494 4.897957 5.190431 2.075004 3.383801 2.627711 5.291586 2.138693 1.094715 2.635422 2.531024 3.779449 3.386658 2.719589 4.155495 4.608261 4.832800 4.025151 4.132613 3.638333 4.253686 5.571663 1.767565 0.000000 8.246554 4.204809 6.197406 6.120546 2.026896 4.593013 4.925394 5.657999 4.125184 3.203793 1.093891 5.240259 2.161144 5.512819 5.914734 6.349236 5.672572 2.767890 4.645893 5.394991 6.708035 6.893950 6.202283 3.925381 3.336748 0.000000 6.657171 2.660886 4.631271 4.485991 2.083918 3.963449 3.535745 5.631384 3.097892 2.477890 1.096053 3.622854 2.170138 3.750807 4.426226 4.599587 4.964865 3.496546 4.537589 3.711721 5.172429 5.237051 5.841082 3.484790 2.253683 1.773223 0.000000 8.162883 2.586438 3.934820 4.726709 2.757019 2.740136 3.262797 3.975252 2.766566 3.200579 2.156924 4.137845 1.092666 4.381262 5.309484 5.648721 3.197579 2.168671 3.328820 3.745295 6.398927 6.532842 3.884602 4.139643 3.687048 3.063475 2.510313 0.000000 8.557557 2.963097 4.828475 4.902789 3.385627 4.414981 4.667189 5.465440 4.232383 4.200604 2.123923 5.196684 1.096389 5.103940 6.333570 6.143695 4.936086 2.167967 4.811142 4.320739 7.203384 7.110587 5.518138 5.183604 4.423255 2.494234 2.420331 1.747033 0.000000 4.873863 5.006580 5.027331 5.755439 4.551849 4.120976 2.655235 6.069896 3.002967 3.150722 5.282900 2.145137 6.075379 3.391384 1.083537 3.864968 4.921906 7.099906 5.024625 4.664638 2.145891 3.383929 6.012024 3.079247 2.801290 6.108255 4.828659 5.567168 6.734589 0.000000 2.859485 3.690586 3.661482 2.334394 6.608369 6.744820 4.580790 8.941741 5.541244 5.837835 6.127322 3.414079 6.556439 2.148983 3.862486 1.080835 7.123125 8.072519 8.000515 2.703506 3.394206 2.146792 8.464060 6.615354 5.028207 6.824371 5.094198 6.128453 6.405309 4.945788 0.000000 8.263635 4.106355 3.432598 5.430425 4.816583 2.155592 2.585850 3.325249 2.776864 4.266619 5.089211 3.865613 4.505858 4.517090 4.867562 5.859303 1.075167 5.060674 3.248394 4.205466 6.131138 6.543615 2.241445 4.748783 4.858173 6.145057 5.173058 3.458456 5.147062 4.861772 6.532774 0.000000 10.100553 5.063723 6.380039 7.231450 2.751542 3.333629 4.978871 3.176628 3.933150 3.813628 2.823210 6.001911 2.176652 6.595196 6.856569 7.824181 4.002343 1.091151 2.760873 6.217346 8.048522 8.469133 3.887589 4.273246 4.671619 3.121776 3.841617 2.541082 3.080484 6.767190 8.422975 4.804069 0.000000 10.594596 4.884575 6.169970 6.920976 4.031183 4.269518 5.602562 4.181409 4.849655 5.018133 3.496779 6.596017 2.175093 6.872314 7.686501 8.111886 4.507498 1.092608 4.061828 6.115516 8.815426 8.994555 4.430629 5.703336 5.709642 3.773659 4.325019 2.499640 2.516187 7.794993 8.522429 5.058609 1.763352 0.000000 10.429726 5.257928 6.958115 7.335870 3.411843 4.822842 6.004251 4.934752 5.089559 4.710581 2.815039 6.785357 2.177071 7.098133 7.692810 8.191143 5.500026 1.094828 4.462105 6.573431 8.716230 8.930746 5.530233 5.322785 5.294614 2.586437 3.793375 3.080781 2.519729 7.776765 8.624260 6.135651 1.767573 1.768860 0.000000 9.328314 5.623802 6.473478 7.640172 2.460937 2.163985 4.071396 2.123243 2.833239 2.683458 3.631374 5.135414 3.808251 6.211995 5.558732 7.394258 3.255401 3.594610 1.076678 6.380181 6.855144 7.665606 3.196218 2.484718 3.771431 4.197499 4.369468 3.677305 4.904437 5.090150 8.253062 4.228377 2.648201 4.256551 4.222079 0.000000 2.867503 6.024458 6.025691 6.013130 6.319661 6.447643 4.583304 8.498189 5.175076 5.059453 6.749507 3.414513 7.717016 3.872476 2.151152 3.395336 7.203263 8.947832 7.406027 5.379477 1.082525 2.148827 8.388619 5.102274 4.263861 7.414143 5.995341 7.324194 8.135613 2.478437 4.285873 6.961950 8.794407 9.686850 9.498538 7.385499 0.000000 10.896583 6.363109 6.047568 7.969791 5.817386 3.249128 4.996950 2.154545 4.578053 5.707896 6.292700 6.380960 5.464926 7.168087 7.218769 8.534811 2.195118 5.203523 3.165749 6.786692 8.574490 9.152322 1.078546 5.898270 6.628009 7.143598 6.806863 4.681629 6.245329 6.936724 9.226349 2.765119 4.638385 4.929310 6.218649 4.178060 9.292589 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4075974 0.1391827 0.1324064 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= 1.66D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.26D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19155733464 -1580.19155733 1 1.574908139270e+03 -8.070411089835e+03 2.738097225235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8849 319.15 0.1411 0.000 88 90 -0.31797 89 90 0.59704 -1580.04879138 2 Singlet-A 4.1125 301.48 0.0092 0.000 88 90 0.60773 89 90 0.33985 3 Singlet-A 4.5109 274.86 0.0171 0.000 84 90 -0.16373 84 92 0.13839 88 91 -0.33906 89 91 0.56297 4 Singlet-A 4.7880 258.95 0.0050 0.000 88 91 0.58501 89 91 0.37902 5 Singlet-A 4.8656 254.82 0.0383 0.000 85 90 -0.10978 86 90 -0.39650 86 91 -0.10612 87 90 0.52722 6 Singlet-A 4.9603 249.95 0.1772 0.000 85 90 -0.13908 86 90 0.54472 87 90 0.36635 89 92 -0.14278 7 Singlet-A 5.0908 243.54 0.1745 0.000 84 90 0.14269 85 90 -0.38055 88 92 -0.12836 89 92 0.54459 8 Singlet-A 5.1961 238.61 0.1187 0.000 88 92 0.64893 89 92 0.22876 9 Singlet-A 5.2958 234.12 0.0162 0.000 84 90 0.12875 85 90 0.51358 87 90 0.22082 87 91 -0.14613 87 92 -0.11628 88 92 -0.13403 89 92 0.27748 10 Singlet-A 5.5065 225.16 0.0156 0.000 84 90 0.43714 84 91 0.12326 85 91 0.13550 86 91 -0.25335 87 91 -0.38171 89 92 -0.11939 PT34562.800S Sat Dec 11 01:15:23 2021 GINC-CIBELES2-332 PAULAPLA 11-Dec-2021 0 Electronic spectrum triflumizole_E CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1915573 RMSD=3.384e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3770703105 0.9632379802 1.0127129152 0 -0.1837545987 0.0897439971 -2.0668333951 0 -0.817864441 -1.9653028916 -1.7436753071 0 -2.1475817934 -0.5623705287 -2.7293644715 0 2.2776143343 2.1562701183 0.5231832666 0 2.5746868918 -0.7253561903 0.91716342 0 0.3009697893 -0.7824337133 0.6871761261 0 4.7492257469 -1.1204786681 1.2049448932 0 1.329380426 -0.0817163897 0.9532202522 0 1.3539278374 1.4115686956 1.2822076732 0 1.9233598379 2.3657098478 -0.8605529908 0 -1.0070098739 -0.3036283908 0.7544793488 0 2.6313383357 1.4038778125 -1.8102953105 0 -1.8243050075 -0.2876088577 -0.3936123428 0 -1.5840093782 0.0566504344 1.9809233022 0 -3.1574235549 0.1077190602 -0.3124083224 0 2.8066863571 -2.0279628914 0.4753708207 0 4.1544312286 1.5466288683 -1.7861384438 0 3.8040672596 -0.2366408472 1.3454042842 0 -1.2481348223 -0.6859397614 -1.7280211338 0 -2.9156916022 0.4429618975 2.067926239 0 -3.6954093546 0.4710014746 0.9164437648 0 4.1384250453 -2.2408148866 0.6573863516 0 1.6420636286 1.5386202073 2.3301538384 0 0.3372802818 1.8008532828 1.1669420669 0 2.2197226612 3.3956567786 -1.0795884907 0 0.8358387685 2.2918811979 -0.9753510561 0 2.3404719331 0.3759045043 -1.5809790413 0 2.2484036767 1.6067068563 -2.817414946 0 -0.9752885577 0.0111668078 2.8761561862 0 -3.7712872529 0.129937617 -1.2017233957 0 2.0055854637 -2.6331361873 0.0906795853 0 4.5538097834 1.3427409021 -0.7913834112 0 4.6237778875 0.8474365074 -2.4822968478 0 4.4580028004 2.5595385149 -2.0698748133 0 3.9226831314 0.7675011458 1.7153573678 0 -3.3461146564 0.7186332265 3.0221812631 0 4.7046665958 -3.1297914672 0.4285807117 Gaussian 16 11-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 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF27/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF27 gas 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 2177.2591843030 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 -0.0450163074 0.000000 6.100584 0.000000 6.079505 2.174797 0.000000 5.173028 2.172744 2.169781 0.000000 7.762549 4.127597 5.630986 6.128004 0.000000 8.129632 4.144590 4.486305 5.968547 2.923567 0.000000 5.949242 2.929201 2.925749 4.209107 3.545419 2.286032 0.000000 10.340247 6.041810 6.356145 7.959663 4.160618 2.228802 4.491029 0.000000 6.787632 3.382263 3.928334 5.087408 2.468332 1.402270 1.272561 3.582978 0.000000 6.751293 3.915069 5.027515 5.678883 1.408508 2.487963 2.505280 4.236187 1.529293 0.000000 7.666312 3.327922 5.201143 5.351512 1.443637 3.624802 3.865026 4.940173 3.103624 2.413724 0.000000 4.557309 2.965181 3.006279 3.674918 4.110153 3.610107 1.394487 5.831330 2.355305 2.965540 4.280276 0.000000 8.502832 3.117292 4.822117 5.248704 2.477163 3.460618 4.055606 4.466486 3.396925 3.345954 1.525898 4.767727 0.000000 4.020511 2.373493 2.377025 2.373971 4.861975 4.610953 2.435107 6.816184 3.435416 3.974511 4.615531 1.409377 4.972009 0.000000 4.018289 4.283240 4.306728 4.784100 4.630934 4.363241 2.435362 6.488270 3.092436 3.309907 5.070245 1.402460 5.827308 2.411364 0.000000 2.722993 3.452686 3.437947 2.703789 5.868084 5.921398 3.708372 8.144074 4.665738 4.959346 5.586890 2.435515 6.118289 1.392869 2.781656 0.000000 8.729828 4.459845 4.250348 6.079726 4.217820 1.394915 2.806211 2.264788 2.489708 3.819931 4.676464 4.194700 4.127051 5.022952 5.088272 6.383756 0.000000 9.951052 4.584884 6.087626 6.712147 3.037609 3.868507 5.137215 4.051398 4.258698 4.156418 2.550545 6.043068 1.529959 6.406937 7.024279 7.596418 4.439431 0.000000 9.265186 5.258575 5.821764 7.220247 2.955018 1.390543 3.605946 1.301623 2.510356 2.953603 3.895579 4.847695 3.745001 5.891125 5.433348 7.164446 2.227232 3.620686 0.000000 5.222980 1.359921 1.349870 1.351652 5.057369 4.648927 2.870926 6.690250 3.767987 4.497972 4.485916 2.523314 4.407314 1.507079 3.797436 2.505841 4.805990 5.845978 5.930646 0.000000 2.728103 4.968348 4.972819 4.961319 5.682612 5.730050 3.708770 7.870200 4.420237 4.448056 5.974058 2.434257 6.836191 2.789988 1.389310 2.415950 6.433297 8.127640 6.792574 4.297020 0.000000 1.754864 4.623529 4.614334 4.093354 6.218665 6.383211 4.194605 8.598134 5.055231 5.149200 6.190170 2.802459 6.952201 2.406817 2.400586 1.389777 6.979729 8.371435 7.544993 3.784291 1.390920 0.000000 10.046734 5.615524 5.514146 7.334926 4.776503 2.193029 4.105341 1.388543 3.555272 4.635055 5.332047 5.498874 4.652370 6.361899 6.306850 7.725640 1.360869 4.507305 2.145199 6.092851 7.678075 8.293975 0.000000 7.164842 4.976580 5.909721 6.661404 2.012600 2.826998 3.144074 4.241622 2.149234 1.094237 3.308144 3.590852 4.259124 4.771763 3.567316 5.662658 4.185341 4.822439 2.965728 5.456253 4.694930 5.623789 4.828468 0.000000 5.777473 3.695494 4.897957 5.190431 2.075004 3.383801 2.627711 5.291586 2.138693 1.094715 2.635422 2.531024 3.779449 3.386658 2.719589 4.155495 4.608261 4.832800 4.025151 4.132613 3.638333 4.253686 5.571663 1.767565 0.000000 8.246554 4.204809 6.197406 6.120546 2.026896 4.593013 4.925394 5.657999 4.125184 3.203793 1.093891 5.240259 2.161144 5.512819 5.914734 6.349236 5.672572 2.767890 4.645893 5.394991 6.708035 6.893950 6.202283 3.925381 3.336748 0.000000 6.657171 2.660886 4.631271 4.485991 2.083918 3.963449 3.535745 5.631384 3.097892 2.477890 1.096053 3.622854 2.170138 3.750807 4.426226 4.599587 4.964865 3.496546 4.537589 3.711721 5.172429 5.237051 5.841082 3.484790 2.253683 1.773223 0.000000 8.162883 2.586438 3.934820 4.726709 2.757019 2.740136 3.262797 3.975252 2.766566 3.200579 2.156924 4.137845 1.092666 4.381262 5.309484 5.648721 3.197579 2.168671 3.328820 3.745295 6.398927 6.532842 3.884602 4.139643 3.687048 3.063475 2.510313 0.000000 8.557557 2.963097 4.828475 4.902789 3.385627 4.414981 4.667189 5.465440 4.232383 4.200604 2.123923 5.196684 1.096389 5.103940 6.333570 6.143695 4.936086 2.167967 4.811142 4.320739 7.203384 7.110587 5.518138 5.183604 4.423255 2.494234 2.420331 1.747033 0.000000 4.873863 5.006580 5.027331 5.755439 4.551849 4.120976 2.655235 6.069896 3.002967 3.150722 5.282900 2.145137 6.075379 3.391384 1.083537 3.864968 4.921906 7.099906 5.024625 4.664638 2.145891 3.383929 6.012024 3.079247 2.801290 6.108255 4.828659 5.567168 6.734589 0.000000 2.859485 3.690586 3.661482 2.334394 6.608369 6.744820 4.580790 8.941741 5.541244 5.837835 6.127322 3.414079 6.556439 2.148983 3.862486 1.080835 7.123125 8.072519 8.000515 2.703506 3.394206 2.146792 8.464060 6.615354 5.028207 6.824371 5.094198 6.128453 6.405309 4.945788 0.000000 8.263635 4.106355 3.432598 5.430425 4.816583 2.155592 2.585850 3.325249 2.776864 4.266619 5.089211 3.865613 4.505858 4.517090 4.867562 5.859303 1.075167 5.060674 3.248394 4.205466 6.131138 6.543615 2.241445 4.748783 4.858173 6.145057 5.173058 3.458456 5.147062 4.861772 6.532774 0.000000 10.100553 5.063723 6.380039 7.231450 2.751542 3.333629 4.978871 3.176628 3.933150 3.813628 2.823210 6.001911 2.176652 6.595196 6.856569 7.824181 4.002343 1.091151 2.760873 6.217346 8.048522 8.469133 3.887589 4.273246 4.671619 3.121776 3.841617 2.541082 3.080484 6.767190 8.422975 4.804069 0.000000 10.594596 4.884575 6.169970 6.920976 4.031183 4.269518 5.602562 4.181409 4.849655 5.018133 3.496779 6.596017 2.175093 6.872314 7.686501 8.111886 4.507498 1.092608 4.061828 6.115516 8.815426 8.994555 4.430629 5.703336 5.709642 3.773659 4.325019 2.499640 2.516187 7.794993 8.522429 5.058609 1.763352 0.000000 10.429726 5.257928 6.958115 7.335870 3.411843 4.822842 6.004251 4.934752 5.089559 4.710581 2.815039 6.785357 2.177071 7.098133 7.692810 8.191143 5.500026 1.094828 4.462105 6.573431 8.716230 8.930746 5.530233 5.322785 5.294614 2.586437 3.793375 3.080781 2.519729 7.776765 8.624260 6.135651 1.767573 1.768860 0.000000 9.328314 5.623802 6.473478 7.640172 2.460937 2.163985 4.071396 2.123243 2.833239 2.683458 3.631374 5.135414 3.808251 6.211995 5.558732 7.394258 3.255401 3.594610 1.076678 6.380181 6.855144 7.665606 3.196218 2.484718 3.771431 4.197499 4.369468 3.677305 4.904437 5.090150 8.253062 4.228377 2.648201 4.256551 4.222079 0.000000 2.867503 6.024458 6.025691 6.013130 6.319661 6.447643 4.583304 8.498189 5.175076 5.059453 6.749507 3.414513 7.717016 3.872476 2.151152 3.395336 7.203263 8.947832 7.406027 5.379477 1.082525 2.148827 8.388619 5.102274 4.263861 7.414143 5.995341 7.324194 8.135613 2.478437 4.285873 6.961950 8.794407 9.686850 9.498538 7.385499 0.000000 10.896583 6.363109 6.047568 7.969791 5.817386 3.249128 4.996950 2.154545 4.578053 5.707896 6.292700 6.380960 5.464926 7.168087 7.218769 8.534811 2.195118 5.203523 3.165749 6.786692 8.574490 9.152322 1.078546 5.898270 6.628009 7.143598 6.806863 4.681629 6.245329 6.936724 9.226349 2.765119 4.638385 4.929310 6.218649 4.178060 9.292589 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4075974 0.1391827 0.1324064 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= 1.14D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.45D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19569427529 -1580.23434658596 -0.038652310674 -1580.27299353027 -0.038646944301 -1580.27371691545 -0.000723385187 -1580.27377968697 -0.000062771519 -1580.27378732349 -0.000007636516 -1580.27378896781 -0.000001644321 -1580.27378902400 -0.000000056194 -1580.27378904773 -0.000000023726 -1580.27378904841 -0.000000000680 -1580.27378904853 -0.000000000122 -1580.27378904868 -0.000000000153 -1580.27378904901 -0.000000000322 -1580.27378905 13 1.574526169684e+03 -8.070616331045e+03 2.738602204316e+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. PT43326.300S Sat Dec 11 01:48:20 2021 GINC-CIBELES2-332 PAULAPLA 11-Dec-2021 0 Single Point triflumizole_E CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.273789 RMSD=2.581e-09 Dipole=-0.7327357,0.6788929,0.5172627 Quadrupole=-12.6046165,4.9788044,7.6258122,1.3108158,-5.4119342,0.4961095 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.3770703105 0.9632379802 1.0127129152 0 -0.1837545987 0.0897439971 -2.0668333951 0 -0.817864441 -1.9653028916 -1.7436753071 0 -2.1475817934 -0.5623705287 -2.7293644715 0 2.2776143343 2.1562701183 0.5231832666 0 2.5746868918 -0.7253561903 0.91716342 0 0.3009697893 -0.7824337133 0.6871761261 0 4.7492257469 -1.1204786681 1.2049448932 0 1.329380426 -0.0817163897 0.9532202522 0 1.3539278374 1.4115686956 1.2822076732 0 1.9233598379 2.3657098478 -0.8605529908 0 -1.0070098739 -0.3036283908 0.7544793488 0 2.6313383357 1.4038778125 -1.8102953105 0 -1.8243050075 -0.2876088577 -0.3936123428 0 -1.5840093782 0.0566504344 1.9809233022 0 -3.1574235549 0.1077190602 -0.3124083224 0 2.8066863571 -2.0279628914 0.4753708207 0 4.1544312286 1.5466288683 -1.7861384438 0 3.8040672596 -0.2366408472 1.3454042842 0 -1.2481348223 -0.6859397614 -1.7280211338 0 -2.9156916022 0.4429618975 2.067926239 0 -3.6954093546 0.4710014746 0.9164437648 0 4.1384250453 -2.2408148866 0.6573863516 0 1.6420636286 1.5386202073 2.3301538384 0 0.3372802818 1.8008532828 1.1669420669 0 2.2197226612 3.3956567786 -1.0795884907 0 0.8358387685 2.2918811979 -0.9753510561 0 2.3404719331 0.3759045043 -1.5809790413 0 2.2484036767 1.6067068563 -2.817414946 0 -0.9752885577 0.0111668078 2.8761561862 0 -3.7712872529 0.129937617 -1.2017233957 0 2.0055854637 -2.6331361873 0.0906795853 0 4.5538097834 1.3427409021 -0.7913834112 0 4.6237778875 0.8474365074 -2.4822968478 0 4.4580028004 2.5595385149 -2.0698748133 0 3.9226831314 0.7675011458 1.7153573678 0 -3.3461146564 0.7186332265 3.0221812631 0 4.7046665958 -3.1297914672 0.4285807117