Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization triflumizole_E CONF167 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-2941268/Gau-376.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941268/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF167/opt-b #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 CONF167 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 1.7257 1.3448 1.3348 1.3315 1.3988 1.4114 1.3895 1.3814 1.3751 1.2617 1.3866 1.2907 1.3733 1.5108 1.0994 1.0961 1.521 1.0995 1.0918 1.3998 1.393 1.5212 1.0935 1.0942 1.3876 1.5002 1.3825 1.0817 1.3837 1.0804 1.3542 1.0747 1.0907 1.0893 1.0901 1.0772 1.3849 1.0813 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 38 114.1528 125.5237 128.2251 106.2493 122.8558 105.6817 117.534 116.603 125.8521 108.1693 112.6352 111.5832 109.0529 108.5454 106.7645 114.7311 109.9461 105.2107 109.5942 109.7476 107.2907 121.4303 119.7842 118.6709 113.8719 106.8316 110.6237 109.7707 110.0662 105.2723 120.2988 119.4679 120.2279 121.0549 118.8925 120.0475 119.9613 120.6556 119.3829 105.3051 121.7085 132.981 111.4886 110.9909 112.0765 107.6517 107.3404 107.0528 111.8776 122.7916 125.3144 106.6834 107.08 111.1616 107.3149 112.0265 112.258 119.5843 120.1504 120.2652 119.63 119.9405 120.4295 110.8859 121.3714 127.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 161.1342 -78.2623 41.8057 65.3085 -58.7431 -173.9784 -2.4004 176.4713 178.1777 -2.9506 -179.3068 -0.0522 0.2202 179.4747 179.2882 -2.1129 -0.2217 178.3772 -178.3626 2.8821 -98.4993 85.4439 0.1237 -178.4328 0.0242 -179.7974 65.5264 -57.2852 -173.2445 -115.708 121.4803 5.5211 55.5258 176.8807 -69.0467 179.7639 -58.8811 55.1914 -62.6557 58.6992 172.7717 -176.3183 4.5255 -0.2188 -179.375 176.3661 -2.8064 0.2007 -178.9718 54.8625 174.8687 -65.4904 -64.8439 55.1622 174.8032 179.7334 -60.2604 59.3805 0.1369 -179.6997 179.2867 -0.5499 60.2785 179.5329 -59.6377 -118.8783 0.3761 121.2055 -0.0989 179.9828 179.0641 -0.8543 179.9418 -0.0319 -0.2195 179.8068 -0.1563 179.651 -179.2894 0.5179 -179.9613 0.0123 -0.0431 179.9305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2145.5238002428 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= 1.24D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.70D-07 NBFU= 602 Berny optimization. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00402 0.00494 0.00770 0.00860 0.01536 0.01555 0.01672 0.01739 0.01780 0.01970 0.02145 0.02187 0.02245 0.02277 0.02289 0.02294 0.02297 0.02302 0.02309 0.02331 0.02510 0.02571 0.03284 0.03526 0.04601 0.04774 0.04872 0.05560 0.05571 0.05664 0.06847 0.07447 0.08519 0.10600 0.11252 0.11341 0.11849 0.12356 0.14029 0.14157 0.15404 0.15760 0.15997 0.15999 0.16000 0.16004 0.16008 0.16024 0.16070 0.20891 0.21794 0.22266 0.22410 0.22615 0.23177 0.23506 0.24476 0.24759 0.24867 0.24960 0.24999 0.25003 0.25018 0.25116 0.25569 0.26801 0.29114 0.29815 0.30326 0.30738 0.31128 0.33114 0.33690 0.33838 0.34146 0.34395 0.34480 0.34608 0.34754 0.34842 0.35055 0.35687 0.35797 0.35853 0.36021 0.36263 0.36695 0.39488 0.41082 0.43347 0.43796 0.43991 0.45035 0.46642 0.47493 0.47873 0.47993 0.48323 0.49308 0.50906 0.51068 0.52691 0.55984 0.57164 0.59074 0.68348 0.84126 -6.27035469e-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 3.31849 2.58015 2.55071 2.54865 2.67815 2.70803 2.64605 2.63594 2.62685 2.40133 2.64206 2.45964 2.62401 2.86764 2.07520 2.06798 2.88767 2.07805 2.06433 2.66069 2.64745 2.89181 2.07120 2.07087 2.63538 2.84661 2.62485 2.04673 2.62375 2.04258 2.57136 2.03149 2.06736 2.06456 2.06449 2.03434 2.63040 2.04576 2.03820 1.99027 2.19652 2.23371 1.85295 2.14516 1.84454 2.05748 2.03284 2.19230 1.89948 1.95109 1.93877 1.90032 1.89166 1.88130 1.99432 1.90514 1.82040 1.92614 1.92550 1.88713 2.12619 2.08803 2.06595 1.97934 1.86785 1.91929 1.92249 1.92273 1.84676 2.10594 2.08988 2.08721 2.11399 2.06933 2.09985 2.08793 2.09651 2.09874 1.84051 2.11252 2.32998 1.93927 1.93894 1.94362 1.88515 1.87602 1.87801 1.95066 2.12489 2.20653 1.85732 1.85907 1.94481 1.86884 1.96128 1.96564 2.08601 2.10188 2.09529 2.08614 2.09057 2.10648 1.93609 2.11519 2.23189 2.80946 -1.37408 0.72815 1.13091 -1.03500 -3.04853 -0.09935 3.00815 3.04418 -0.13151 -3.13417 -0.01026 0.00584 3.12974 3.13629 -0.05287 -0.00367 3.09036 -3.13647 0.04266 -1.63905 1.58715 -0.00010 -3.09142 0.00403 -3.13273 1.12442 -1.00631 -3.04829 -2.05424 2.09821 0.05624 0.97760 3.10122 -1.18388 3.13224 -1.02732 0.97075 -1.06659 1.05703 3.05511 -3.06818 0.09291 -0.01017 -3.13226 3.07260 -0.06582 0.01270 -3.12571 0.98481 3.08405 -1.10602 -1.10798 0.99126 3.08438 -3.13876 -1.03952 1.05360 0.00360 -3.13481 3.12572 -0.01269 1.04269 3.12544 -1.04529 -2.07962 0.00313 2.11559 -0.00858 3.13556 3.12978 -0.00927 -3.14050 0.00076 -0.00209 3.13917 -0.00619 3.13016 -3.12689 0.00946 -3.14025 0.00168 -0.00120 3.14073 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 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0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00003 0.00004 0.00003 -0.00002 0.00021 0.00035 -0.00005 0.00010 -0.00022 -0.00025 -0.00001 -0.00004 0.00032 0.00023 0.00010 0.00001 0.00015 -0.00001 -0.00016 -0.00019 -0.00015 -0.00006 0.00015 0.00009 -0.00019 -0.00010 -0.00020 -0.00003 0.00006 -0.00004 -0.00008 -0.00005 -0.00003 -0.00006 -0.00002 -0.00000 -0.00001 0.00002 0.00004 -0.00000 0.00004 0.00003 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 -0.00033 -0.00032 -0.00032 -0.00034 -0.00034 -0.00033 -0.00040 -0.00039 -0.00039 0.00001 -0.00001 -0.00003 -0.00005 -0.00006 -0.00006 -0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00009 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00004 0.00003 3.31853 2.58015 2.55076 2.54868 2.67820 2.70804 2.64603 2.63592 2.62679 2.40134 2.64208 2.45964 2.62399 2.86760 2.07517 2.06796 2.88768 2.07803 2.06432 2.66069 2.64742 2.89181 2.07118 2.07086 2.63538 2.84652 2.62484 2.04673 2.62373 2.04257 2.57133 2.03149 2.06735 2.06455 2.06449 2.03435 2.63036 2.04576 2.03820 1.99025 2.19656 2.23366 1.85297 2.14512 1.84453 2.05749 2.03278 2.19236 1.89941 1.95105 1.93878 1.90032 1.89170 1.88136 1.99429 1.90517 1.82038 1.92615 1.92547 1.88717 2.12618 2.08804 2.06595 1.97930 1.86787 1.91926 1.92253 1.92273 1.84679 2.10595 2.08986 2.08722 2.11399 2.06934 2.09985 2.08788 2.09652 2.09877 1.84050 2.11249 2.33001 1.93926 1.93895 1.94361 1.88516 1.87603 1.87802 1.95065 2.12492 2.20650 1.85730 1.85906 1.94483 1.86881 1.96129 1.96567 2.08600 2.10190 2.09529 2.08611 2.09054 2.10653 1.93610 2.11518 2.23189 2.80950 -1.37411 0.72818 1.13095 -1.03498 -3.04855 -0.09914 3.00850 3.04413 -0.13141 -3.13438 -0.01051 0.00583 3.12970 3.13661 -0.05264 -0.00356 3.09037 -3.13633 0.04265 -1.63921 1.58696 -0.00025 -3.09147 0.00418 -3.13264 1.12423 -1.00641 -3.04848 -2.05428 2.09827 0.05620 0.97752 3.10118 -1.18391 3.13218 -1.02735 0.97075 -1.06660 1.05705 3.05515 -3.06818 0.09295 -0.01014 -3.13219 3.07258 -0.06584 0.01266 -3.12576 0.98448 3.08373 -1.10634 -1.10832 0.99093 3.08405 -3.13916 -1.03992 1.05321 0.00360 -3.13482 3.12568 -0.01274 1.04263 3.12538 -1.04536 -2.07963 0.00312 2.11556 -0.00856 3.13557 3.12981 -0.00925 -3.14053 0.00073 -0.00211 3.13915 -0.00628 3.13014 -3.12694 0.00948 -3.14023 0.00170 -0.00116 3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.001287 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.859174e-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 1.7561 1.3654 1.3498 1.3487 1.4172 1.433 1.4002 1.3949 1.3901 1.2707 1.3981 1.3016 1.3886 1.5175 1.0981 1.0943 1.5281 1.0997 1.0924 1.408 1.401 1.5303 1.096 1.0959 1.3946 1.5064 1.389 1.0831 1.3884 1.0809 1.3607 1.075 1.094 1.0925 1.0925 1.0765 1.3919 1.0826 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0343 125.8516 127.982 106.1664 122.9084 105.6844 117.885 116.4731 125.6095 108.8324 111.7893 111.0833 108.8804 108.3843 107.7904 114.2662 109.1564 104.3012 110.3599 110.3228 108.1246 121.822 119.6355 118.3704 113.4079 107.0202 109.9674 110.1504 110.1642 105.8115 120.6614 119.7411 119.5881 121.123 118.564 120.3128 119.6294 120.1214 120.2489 105.4536 121.0384 133.4978 111.1121 111.0933 111.3611 108.0113 107.4882 107.602 111.7643 121.7473 126.4248 106.4167 106.5169 111.4295 107.0768 112.373 112.6228 119.5198 120.4287 120.0513 119.5269 119.7806 120.6925 110.93 121.1915 127.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 160.9703 -78.7287 41.7202 64.7966 -59.3014 -174.6679 -5.6923 172.3541 174.4187 -7.5349 -179.5745 -0.5879 0.3345 179.321 179.6963 -3.0292 -0.21 177.0645 -179.7067 2.4444 -93.9108 90.9368 -0.0056 -177.125 0.2308 -179.4921 64.4246 -57.6573 -174.6539 -117.6995 120.2187 3.222 56.0126 177.687 -67.8315 179.4642 -58.8614 55.6201 -61.1109 60.5636 175.0451 -175.794 5.3232 -0.5825 -179.4653 176.0468 -3.7709 0.7276 -179.0901 56.4254 176.7031 -63.3701 -63.4825 56.7953 176.722 -179.8379 -59.5602 60.3666 0.206 -179.6115 179.0905 -0.727 59.7416 179.0744 -59.8907 -119.1533 0.1795 121.2144 -0.4915 179.6546 179.3231 -0.5308 -179.9371 0.0437 -0.1199 179.8609 -0.3549 179.3448 -179.1578 0.5418 -179.9231 0.0962 -0.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410685482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.026236 0.000000 5.151874 2.149680 0.000000 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4.031883 5.866339 6.893672 6.029301 5.735214 4.455899 3.501890 7.297219 2.176859 7.692687 7.781038 8.483090 7.150387 1.092521 5.111336 7.605817 8.558703 8.881272 7.197155 3.874521 4.911110 4.329901 3.801627 2.498746 2.516018 7.768723 8.976363 7.993699 1.769059 0.000000 9.534797 5.381046 7.487104 7.074687 2.755638 4.164344 5.453185 4.306813 4.221451 3.175212 2.854872 6.087821 2.180172 6.654207 6.660355 7.638880 5.420848 1.092480 3.350891 6.559290 7.639276 8.078560 5.450962 2.640607 3.930477 3.846965 3.235357 3.082339 2.525042 6.567224 8.244395 6.301130 1.763142 1.763231 0.000000 9.287576 4.914739 7.037407 5.982265 2.414842 2.160086 4.065648 2.125322 2.825006 2.679666 3.513336 5.115715 3.798747 5.950572 5.776972 7.169006 3.252854 3.259230 1.076524 5.862501 7.020310 7.628438 3.196135 2.530137 3.766587 4.402302 3.818029 4.837814 4.043871 5.524774 7.911026 4.225402 3.500089 4.082267 2.320459 0.000000 2.867037 6.005536 6.015481 6.038313 5.670349 6.555494 4.567865 8.664366 5.314385 5.375660 5.834414 3.410549 6.998383 3.870988 2.150455 3.394898 7.181887 8.265530 7.622319 5.377221 1.082572 2.149119 8.425213 6.321061 4.605468 4.961921 6.267140 7.308809 6.843583 2.483964 4.286128 6.826654 8.618452 9.108197 8.250687 7.676506 0.000000 10.925779 6.452190 8.044812 6.106448 5.931854 3.248917 5.007109 2.154694 4.576516 5.700859 7.321359 6.398759 7.883999 7.212341 7.212043 8.580562 2.194768 7.416635 3.165349 6.856945 8.576126 9.176971 1.078571 5.730332 6.622792 7.956531 7.575587 8.945552 7.942205 6.903316 9.286041 2.763824 7.590021 8.135649 6.406749 4.178943 9.283439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118064 0.1471588 0.1237011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2128.8370802303 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 -0.0408632968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.6757001966 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 -0.0410769080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.3332065275 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 -0.0410484771 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2132.4274307444 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 -0.0411167906 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2132.7855713527 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 -0.0411293625 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.0106092614 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 -0.0411368682 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.0772950585 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 -0.0411424322 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1735167192 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 -0.0411511255 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1989339166 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 -0.0411518145 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.66131799614 -1579.84255800141 -0.181240005264 -1580.13340588199 -0.290847880583 -1580.16666309759 -0.033257215601 -1580.18597102841 -0.019307930826 -1580.18653944633 -0.000568417917 -1580.18664304635 -0.000103600019 -1580.18665899023 -0.000015943883 -1580.18665979519 -0.000000804960 -1580.18666001198 -0.000000216783 -1580.18666002486 -0.000000012883 -1580.18666002626 -0.000000001406 -1580.18666002641 -0.000000000146 -1580.18666002639 0.000000000018 -1580.18666002650 -0.000000000106 -1580.18666002645 0.000000000050 -1580.18666003 16 1.575555364750e+03 -8.007310600285e+03 2.706085843814e+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. -5.30022519e-01 1.57517087e+00 -5.85651027e-02 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 -0.013295886 0.005409437 0.002151612 0.013310309 0.002403977 0.009490900 -0.010715526 -0.005771727 0.008960929 0.004354092 -0.012038836 -0.009413907 0.006380783 -0.000145226 -0.007340437 -0.003839226 0.001903388 0.001518636 -0.003663613 -0.005348797 -0.006277817 0.015324561 -0.002048145 0.000295009 0.001863238 0.003017170 0.004148078 -0.006171401 -0.007492533 0.005530682 -0.002247335 0.011242605 0.003339074 0.000036526 0.000957155 0.000386054 -0.001187914 0.000796699 0.003654855 -0.001780109 0.000264755 -0.000656528 0.001538905 0.003188520 -0.004175980 -0.003911429 -0.002690246 0.003788699 -0.005489370 -0.007011308 -0.007667523 0.003545802 -0.001268865 0.000798476 0.003227233 0.011229603 0.012106845 -0.005740343 0.009792173 -0.004890258 -0.000008205 0.004670882 -0.003203467 0.005712147 -0.002473323 -0.000773199 0.003045086 -0.009124413 -0.008291953 0.001241435 0.000335070 -0.000069300 0.000131138 0.000311731 -0.000961195 -0.001327203 -0.000766827 -0.000800469 0.001001603 -0.000212467 -0.001069695 -0.000414302 0.001798351 0.000472921 -0.001028025 -0.001389150 -0.000152583 0.001198535 0.000231129 -0.000296787 0.000585377 -0.001277186 0.000674862 -0.000494107 0.000449514 0.000420957 0.000922782 0.001460099 -0.001574540 0.000607649 0.000196016 0.002332306 -0.000447289 -0.001554547 -0.001154072 -0.001806670 0.000614000 -0.000579916 -0.000724387 0.000888338 -0.000294192 0.000265137 -0.000547015 -0.000427077 0.015324561 0.004818170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19021414071 -1580.19021627837 -0.000002137661 -1580.19021623591 0.000000042454 -1580.19021631535 -0.000000079433 -1580.19021631662 -0.000000001269 -1580.19021631757 -0.000000000955 -1580.19021631743 0.000000000142 -1580.19021631758 -0.000000000156 -1580.19021631740 0.000000000180 -1580.19021632 9 1.574897486500e+03 -7.982204529038e+03 2.693959044119e+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) PT80923.800S Fri Dec 10 20:32:37 2021 -5.92738443e-01 1.52309456e+00 -1.32562240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1902163 3.755E-9 1.244E-5 -13.2873563,6.8183207,6.4690356,4.2194424,5.4285987,3.3768701 C01 [X(C15H15Cl1F3N3O1)] -0.5580499 1.492963 0.3851889 -0.000008359 0.000002483 -0.000000238 -0.000006980 -0.000004641 -0.000005099 -0.000004399 -0.000006615 0.000005499 0.000000957 -0.000003223 0.000002733 0.000030090 -0.000002640 -0.000015504 0.000022127 -0.000005240 0.000019070 -0.000010135 -0.000006855 -0.000011498 -0.000018853 0.000018665 -0.000012664 0.000021213 0.000016366 0.000010908 -0.000023167 -0.000027974 0.000008274 -0.000012675 0.000013641 0.000005851 -0.000017747 0.000012935 -0.000005978 -0.000000868 0.000005375 0.000001802 0.000019143 -0.000028429 0.000015134 0.000007029 -0.000013583 0.000009604 -0.000026660 0.000012269 0.000003980 0.000021934 0.000011124 -0.000004357 0.000003267 -0.000001649 -0.000001376 -0.000030542 -0.000022109 -0.000018219 0.000001921 0.000038481 -0.000021482 -0.000020537 0.000001789 0.000005819 0.000045961 -0.000011819 -0.000012112 -0.000012835 0.000003359 0.000019135 0.000005015 0.000004611 -0.000010580 0.000005928 -0.000000343 -0.000001961 0.000004888 -0.000002898 0.000000278 0.000001170 -0.000004221 0.000003260 -0.000001305 -0.000005930 -0.000000569 0.000002011 0.000001389 -0.000004615 -0.000000732 0.000000913 0.000000272 0.000003308 0.000002361 -0.000004160 -0.000001026 0.000000606 0.000004537 -0.000004371 -0.000003628 0.000001396 -0.000001170 0.000002993 -0.000004862 -0.000001871 0.000000363 0.000001239 0.000004410 0.000004225 0.000012265 0.000001085 -0.000002480 0.000002388 0.000002775 0.000000331 0.000001830 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization triflumizole_E CONF167 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 CONF167 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/CONF167/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 1.7561 1.3654 1.3498 1.3487 1.4172 1.433 1.4002 1.3949 1.3901 1.2707 1.3981 1.3016 1.3886 1.5175 1.0981 1.0943 1.5281 1.0997 1.0924 1.408 1.401 1.5303 1.096 1.0959 1.3946 1.5064 1.389 1.0831 1.3884 1.0809 1.3607 1.075 1.094 1.0925 1.0925 1.0765 1.3919 1.0826 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0343 125.8516 127.982 106.1664 122.9084 105.6844 117.885 116.4731 125.6095 108.8324 111.7893 111.0833 108.8804 108.3843 107.7904 114.2662 109.1564 104.3012 110.3599 110.3228 108.1246 121.822 119.6355 118.3704 113.4079 107.0202 109.9674 110.1504 110.1642 105.8115 120.6614 119.7411 119.5881 121.123 118.564 120.3128 119.6294 120.1214 120.2489 105.4536 121.0384 133.4978 111.1121 111.0933 111.3611 108.0113 107.4882 107.602 111.7643 121.7473 126.4248 106.4167 106.5169 111.4295 107.0768 112.373 112.6228 119.5198 120.4287 120.0513 119.5269 119.7806 120.6925 110.93 121.1915 127.8778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 160.9703 -78.7287 41.7202 64.7966 -59.3014 -174.6679 -5.6923 172.3541 174.4187 -7.5349 -179.5745 -0.5879 0.3345 179.321 179.6963 -3.0292 -0.21 177.0645 -179.7067 2.4444 -93.9108 90.9368 -0.0056 -177.125 0.2308 -179.4921 64.4246 -57.6573 -174.6539 -117.6995 120.2187 3.222 56.0126 177.687 -67.8315 179.4642 -58.8614 55.6201 -61.1109 60.5636 175.0451 -175.794 5.3232 -0.5825 -179.4653 176.0468 -3.7709 0.7276 -179.0901 56.4254 176.7031 -63.3701 -63.4825 56.7953 176.722 -179.8379 -59.5602 60.3666 0.206 -179.6115 179.0905 -0.727 59.7416 179.0744 -59.8907 -119.1533 0.1795 121.2144 -0.4915 179.6546 179.3231 -0.5308 -179.9371 0.0437 -0.1199 179.8609 -0.3549 179.3448 -179.1578 0.5418 -179.9231 0.0962 -0.0686 179.9506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00201 0.00367 0.00374 0.00539 0.00558 0.00710 0.00796 0.01085 0.01184 0.01609 0.01679 0.01793 0.01993 0.02068 0.02261 0.02588 0.02603 0.02683 0.02737 0.02940 0.03227 0.03550 0.03880 0.04507 0.04538 0.04712 0.04847 0.05131 0.05832 0.05954 0.06091 0.07146 0.07513 0.09741 0.09809 0.10610 0.10667 0.10830 0.11282 0.11798 0.11848 0.11901 0.12165 0.12287 0.12908 0.13272 0.13781 0.14212 0.15774 0.16089 0.16600 0.18325 0.18510 0.19064 0.19370 0.20156 0.20980 0.21470 0.22307 0.23174 0.23348 0.23652 0.23753 0.24163 0.24662 0.25457 0.25552 0.27213 0.28353 0.28803 0.30046 0.31014 0.31349 0.31936 0.32082 0.32423 0.32997 0.33181 0.33254 0.33568 0.33597 0.33750 0.34381 0.35355 0.35778 0.35860 0.36075 0.36503 0.36920 0.37129 0.37822 0.38784 0.38891 0.39634 0.39920 0.42320 0.43197 0.44504 0.45666 0.46457 0.47034 0.48283 0.49567 0.50571 0.51264 0.58797 0.76009 Angle between quadratic step and forces= 77.35 degrees. 1 2 0.00059322 0.00000015 0.00000011 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 3.31849 2.58015 2.55071 2.54865 2.67815 2.70803 2.64605 2.63594 2.62685 2.40133 2.64206 2.45964 2.62401 2.86764 2.07520 2.06798 2.88767 2.07805 2.06433 2.66069 2.64745 2.89181 2.07120 2.07087 2.63538 2.84661 2.62485 2.04673 2.62375 2.04258 2.57136 2.03149 2.06736 2.06456 2.06449 2.03434 2.63040 2.04576 2.03820 1.99027 2.19652 2.23371 1.85295 2.14516 1.84454 2.05748 2.03284 2.19230 1.89948 1.95109 1.93877 1.90032 1.89166 1.88130 1.99432 1.90514 1.82040 1.92614 1.92550 1.88713 2.12619 2.08803 2.06595 1.97934 1.86785 1.91929 1.92249 1.92273 1.84676 2.10594 2.08988 2.08721 2.11399 2.06933 2.09985 2.08793 2.09651 2.09874 1.84051 2.11252 2.32998 1.93927 1.93894 1.94362 1.88515 1.87602 1.87801 1.95066 2.12489 2.20653 1.85732 1.85907 1.94481 1.86884 1.96128 1.96564 2.08601 2.10188 2.09529 2.08614 2.09057 2.10648 1.93609 2.11519 2.23189 2.80946 -1.37408 0.72815 1.13091 -1.03500 -3.04853 -0.09935 3.00815 3.04418 -0.13151 -3.13417 -0.01026 0.00584 3.12974 3.13629 -0.05287 -0.00367 3.09036 -3.13647 0.04266 -1.63905 1.58715 -0.00010 -3.09142 0.00403 -3.13273 1.12442 -1.00631 -3.04829 -2.05424 2.09821 0.05624 0.97760 3.10122 -1.18388 3.13224 -1.02732 0.97075 -1.06659 1.05703 3.05511 -3.06818 0.09291 -0.01017 -3.13226 3.07260 -0.06582 0.01270 -3.12571 0.98481 3.08405 -1.10602 -1.10798 0.99126 3.08438 -3.13876 -1.03952 1.05360 0.00360 -3.13481 3.12572 -0.01269 1.04269 3.12544 -1.04529 -2.07962 0.00313 2.11559 -0.00858 3.13556 3.12978 -0.00927 -3.14050 0.00076 -0.00209 3.13917 -0.00619 3.13016 -3.12689 0.00946 -3.14025 0.00168 -0.00120 3.14073 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00002 -0.00005 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00005 0.00001 0.00010 0.00004 -0.00004 -0.00002 -0.00009 0.00003 0.00004 -0.00003 -0.00003 -0.00009 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00012 0.00001 -0.00000 -0.00004 -0.00002 -0.00003 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 -0.00001 0.00000 -0.00005 0.00005 -0.00006 0.00001 -0.00008 0.00000 0.00005 -0.00011 0.00006 -0.00013 -0.00008 0.00001 0.00003 0.00009 0.00008 -0.00006 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00000 0.00004 -0.00005 0.00003 -0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00007 -0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00004 -0.00004 0.00009 -0.00001 -0.00002 0.00003 -0.00008 -0.00017 -0.00011 0.00010 0.00006 0.00002 0.00034 0.00045 -0.00049 -0.00039 -0.00061 -0.00071 0.00007 -0.00003 0.00071 0.00077 0.00001 0.00007 0.00013 0.00002 -0.00037 -0.00043 -0.00008 -0.00015 0.00013 0.00006 0.00021 0.00037 0.00020 0.00033 0.00048 0.00031 -0.00020 -0.00017 -0.00015 -0.00019 -0.00016 -0.00014 -0.00012 -0.00009 -0.00007 -0.00002 0.00003 0.00005 0.00010 -0.00000 -0.00000 -0.00006 -0.00006 -0.00063 -0.00064 -0.00063 -0.00066 -0.00067 -0.00066 -0.00068 -0.00069 -0.00068 0.00000 0.00000 -0.00005 -0.00005 -0.00006 -0.00005 -0.00007 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00000 -0.00005 -0.00004 -0.00004 -0.00004 -0.00012 -0.00005 -0.00000 0.00007 0.00003 0.00002 0.00006 0.00005 0.00007 -0.00003 0.00005 0.00001 0.00010 0.00004 -0.00004 -0.00002 -0.00009 0.00003 0.00004 -0.00003 -0.00003 -0.00009 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00012 0.00001 -0.00000 -0.00004 -0.00002 -0.00003 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 -0.00001 0.00000 -0.00005 0.00005 -0.00006 0.00001 -0.00008 0.00000 0.00005 -0.00011 0.00006 -0.00013 -0.00008 0.00001 0.00003 0.00009 0.00008 -0.00006 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00000 0.00004 -0.00005 0.00003 -0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00007 -0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00004 -0.00004 0.00009 -0.00001 -0.00002 0.00003 -0.00008 -0.00017 -0.00011 0.00010 0.00006 0.00002 0.00034 0.00045 -0.00049 -0.00039 -0.00061 -0.00071 0.00007 -0.00003 0.00071 0.00077 0.00001 0.00007 0.00013 0.00002 -0.00037 -0.00043 -0.00008 -0.00015 0.00013 0.00006 0.00021 0.00037 0.00020 0.00033 0.00048 0.00031 -0.00020 -0.00017 -0.00015 -0.00019 -0.00016 -0.00014 -0.00012 -0.00009 -0.00007 -0.00002 0.00003 0.00005 0.00010 -0.00000 -0.00000 -0.00006 -0.00006 -0.00063 -0.00064 -0.00063 -0.00066 -0.00067 -0.00066 -0.00068 -0.00069 -0.00068 0.00000 0.00000 -0.00005 -0.00005 -0.00006 -0.00005 -0.00007 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00000 -0.00005 -0.00004 -0.00004 -0.00004 -0.00012 -0.00005 -0.00000 0.00007 0.00003 0.00002 0.00006 0.00005 3.31857 2.58012 2.55076 2.54866 2.67826 2.70807 2.64601 2.63593 2.62676 2.40136 2.64210 2.45962 2.62398 2.86756 2.07517 2.06795 2.88765 2.07802 2.06432 2.66069 2.64741 2.89181 2.07118 2.07086 2.63541 2.84649 2.62486 2.04673 2.62371 2.04257 2.57133 2.03149 2.06734 2.06455 2.06448 2.03436 2.63034 2.04575 2.03820 1.99023 2.19657 2.23365 1.85296 2.14508 1.84454 2.05754 2.03273 2.19236 1.89936 1.95101 1.93878 1.90035 1.89175 1.88138 1.99426 1.90515 1.82038 1.92619 1.92547 1.88717 2.12617 2.08803 2.06599 1.97929 1.86789 1.91929 1.92252 1.92272 1.84676 2.10591 2.08987 2.08724 2.11399 2.06934 2.09985 2.08788 2.09653 2.09877 1.84050 2.11248 2.33002 1.93927 1.93895 1.94362 1.88515 1.87603 1.87801 1.95066 2.12496 2.20646 1.85731 1.85906 1.94483 1.86881 1.96129 1.96567 2.08597 2.10190 2.09531 2.08609 2.09052 2.10657 1.93609 2.11517 2.23191 2.80938 -1.37425 0.72804 1.13101 -1.03494 -3.04851 -0.09901 3.00859 3.04369 -0.13190 -3.13478 -0.01097 0.00591 3.12971 3.13700 -0.05209 -0.00366 3.09043 -3.13634 0.04268 -1.63942 1.58672 -0.00018 -3.09157 0.00416 -3.13267 1.12463 -1.00594 -3.04808 -2.05392 2.09869 0.05655 0.97740 3.10105 -1.18403 3.13205 -1.02748 0.97062 -1.06671 1.05694 3.05504 -3.06820 0.09294 -0.01012 -3.13216 3.07259 -0.06582 0.01264 -3.12577 0.98418 3.08341 -1.10665 -1.10864 0.99060 3.08372 -3.13944 -1.04021 1.05291 0.00360 -3.13481 3.12567 -0.01274 1.04263 3.12539 -1.04536 -2.07962 0.00313 2.11557 -0.00855 3.13556 3.12981 -0.00927 -3.14054 0.00072 -0.00213 3.13913 -0.00631 3.13011 -3.12690 0.00953 -3.14022 0.00170 -0.00114 3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.002766 0.000593 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.806994e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1989339166 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 -0.0411518145 0.000000 6.078946 0.000000 5.181544 2.174351 0.000000 6.108918 2.174902 2.170255 0.000000 7.383679 4.499637 6.370107 5.775759 0.000000 8.122407 3.883310 5.739663 4.253687 2.945215 0.000000 5.950887 2.983764 4.233229 2.918533 3.394895 2.289054 0.000000 10.341906 5.689689 7.645526 6.083981 4.230969 2.228936 4.499361 0.000000 6.770480 3.025134 4.789281 3.628039 2.387410 1.400230 1.270731 3.581126 0.000000 6.678658 3.083234 4.991174 4.452616 1.417218 2.481498 2.482559 4.230333 1.517492 0.000000 7.408969 5.220385 6.958897 6.756537 1.433030 4.359412 4.553789 5.510439 3.678787 2.390899 0.000000 4.555096 2.975545 3.673515 2.989235 3.859306 3.609057 1.398120 5.837096 2.345204 2.914966 4.678153 0.000000 8.150872 5.337741 7.142952 7.192712 2.487678 5.033483 5.455353 5.917734 4.468975 3.006775 1.528089 5.595038 0.000000 4.021456 2.374069 2.374633 2.377195 4.788013 4.510983 2.452156 6.698167 3.279861 3.610474 5.439802 1.407977 6.078316 0.000000 4.020252 4.280823 4.786066 4.302551 4.106130 4.453803 2.419618 6.612203 3.224718 3.579321 4.702989 1.400968 5.855343 2.412402 0.000000 2.723001 3.441557 2.708962 3.456841 5.713221 5.844052 3.721788 8.048073 4.549832 4.656296 6.105588 2.435144 6.729471 1.394583 2.785084 0.000000 8.746626 4.566200 6.152441 4.296115 4.289982 1.394880 2.813749 2.264849 2.488817 3.813259 5.718061 4.207637 6.424914 5.063955 5.071195 6.421958 0.000000 9.523929 5.937780 7.942549 7.747878 3.008850 5.023075 6.045858 5.310238 4.876681 3.623303 2.556322 6.491247 1.530278 7.036972 6.901193 7.872273 6.337683 0.000000 9.250925 4.751384 6.787329 5.445838 2.978719 1.390069 3.610289 1.301587 2.507715 2.948269 4.277941 4.844412 4.724364 5.711469 5.600847 7.016264 2.226593 4.311131 0.000000 5.225159 1.365358 1.349778 1.348688 5.234314 4.440371 2.897259 6.427548 3.476884 3.863992 5.988682 2.521076 6.341599 1.506362 3.796379 2.507693 4.876953 7.082946 5.555407 0.000000 2.729366 4.952930 4.963447 4.982102 5.149672 5.795622 3.697480 7.971720 4.506181 4.627891 5.454049 2.429753 6.524186 2.788429 1.389009 2.416235 6.423772 7.746148 6.921522 4.294684 0.000000 1.756071 4.605760 4.097230 4.632194 5.860295 6.375705 4.195060 8.599297 5.037618 5.077598 6.105274 2.799028 6.928632 2.405647 2.402533 1.388427 6.994091 8.191246 7.531816 3.783299 1.391950 0.000000 10.064957 5.583355 7.296241 5.468100 4.870615 2.192873 4.114598 1.388564 3.553700 4.628231 6.264298 5.512236 6.836279 6.358510 6.334586 7.729049 1.360705 6.443247 2.144628 6.065611 7.705022 8.309418 0.000000 7.319589 2.836620 4.930066 4.521069 2.090412 2.737222 3.170791 4.139700 2.141775 1.098147 2.834051 3.670772 2.876989 4.065976 4.531034 5.138461 4.040470 3.227684 2.910228 3.932370 5.510083 5.763439 4.679768 0.000000 5.680217 2.859858 4.456407 4.313128 2.078906 3.380189 2.603179 5.286451 2.132562 1.094327 2.548396 2.463117 3.172367 2.958083 3.017427 3.789784 4.604645 4.161022 4.020553 3.456173 3.832800 4.154854 5.566790 1.771390 0.000000 6.456598 5.141400 6.614480 6.624463 2.072929 4.844677 4.499493 6.300402 3.890381 2.646435 1.099655 4.295024 2.171073 4.977271 4.119561 5.428603 6.162646 3.503420 5.034632 5.729320 4.649937 5.275732 6.891624 3.257760 2.338907 0.000000 8.106562 6.238538 7.984085 7.657203 2.005068 4.854765 5.235310 5.736796 4.359156 3.274604 1.092399 5.434497 2.165157 6.336373 5.280327 6.985944 6.145910 2.821155 4.616178 6.964193 6.038562 6.846525 6.563218 3.765958 3.534164 1.774814 0.000000 8.379994 6.193487 7.849217 8.088278 3.388844 6.088599 6.363760 6.962172 5.457149 3.980172 2.125279 6.349095 1.096029 6.782341 6.451432 7.262171 7.481039 2.167624 5.784620 7.143024 6.949724 7.335530 7.900284 3.917248 3.960521 2.454252 2.461269 0.000000 7.647468 4.540982 6.271682 6.532835 2.821074 4.992415 5.190341 6.079228 4.291617 2.791565 2.163250 5.222401 1.095860 5.471544 5.654341 6.089477 6.366767 2.167672 4.854812 5.595103 6.250555 6.447025 6.887088 2.442425 2.766343 2.478965 3.069006 1.748349 0.000000 4.878898 4.999823 5.753879 5.017034 3.864073 4.288977 2.624445 6.295736 3.247303 3.681265 4.524291 2.141682 5.853537 3.390186 1.083081 3.868101 4.875396 6.803460 5.343781 4.659917 2.149656 3.388006 6.047761 4.736094 3.356498 4.045941 4.899205 6.448600 5.850937 0.000000 2.860789 3.677150 2.342519 3.688101 6.553446 6.626311 4.598592 8.783410 5.375052 5.413778 6.880152 3.413899 7.330086 2.150837 3.865969 1.080888 7.174421 8.468854 7.769105 2.706931 3.395220 2.146640 8.459317 5.733389 4.536947 6.204099 7.816382 7.824511 6.575819 4.948989 0.000000 8.293832 4.521510 5.776659 3.759710 4.891372 2.155851 2.593878 3.324992 2.777533 4.260214 6.297624 3.885955 7.090686 4.677569 4.757692 5.992873 1.075016 7.173190 3.247787 4.529445 6.052531 6.570200 2.240741 4.591331 4.855484 6.582779 6.777559 8.123243 6.949785 4.642233 6.728616 0.000000 10.123521 6.836334 8.855425 8.527364 3.303377 5.406591 6.559794 5.457516 5.381545 4.242484 2.798774 7.061394 2.178211 7.760122 7.326739 8.597058 6.670124 1.093999 4.570370 7.919790 8.202423 8.792905 6.660245 4.039344 4.834947 3.810520 2.622568 2.541913 3.082054 7.075434 9.270368 7.552259 0.000000 10.143780 6.380325 8.337087 8.314051 4.031883 5.866339 6.893672 6.029301 5.735214 4.455899 3.501890 7.297219 2.176859 7.692687 7.781038 8.483090 7.150387 1.092521 5.111336 7.605817 8.558703 8.881272 7.197155 3.874521 4.911110 4.329901 3.801627 2.498746 2.516018 7.768723 8.976363 7.993699 1.769059 0.000000 9.534797 5.381046 7.487104 7.074687 2.755638 4.164344 5.453185 4.306813 4.221451 3.175212 2.854872 6.087821 2.180172 6.654207 6.660355 7.638880 5.420848 1.092480 3.350891 6.559290 7.639276 8.078560 5.450962 2.640607 3.930477 3.846965 3.235357 3.082339 2.525042 6.567224 8.244395 6.301130 1.763142 1.763231 0.000000 9.287576 4.914739 7.037407 5.982265 2.414842 2.160086 4.065648 2.125322 2.825006 2.679666 3.513336 5.115715 3.798747 5.950572 5.776972 7.169006 3.252854 3.259230 1.076524 5.862501 7.020310 7.628438 3.196135 2.530137 3.766587 4.402302 3.818029 4.837814 4.043871 5.524774 7.911026 4.225402 3.500089 4.082267 2.320459 0.000000 2.867037 6.005536 6.015481 6.038313 5.670349 6.555494 4.567865 8.664366 5.314385 5.375660 5.834414 3.410549 6.998383 3.870988 2.150455 3.394898 7.181887 8.265530 7.622319 5.377221 1.082572 2.149119 8.425213 6.321061 4.605468 4.961921 6.267140 7.308809 6.843583 2.483964 4.286128 6.826654 8.618452 9.108197 8.250687 7.676506 0.000000 10.925779 6.452190 8.044812 6.106448 5.931854 3.248917 5.007109 2.154694 4.576516 5.700859 7.321359 6.398759 7.883999 7.212341 7.212043 8.580562 2.194768 7.416635 3.165349 6.856945 8.576126 9.176971 1.078571 5.730332 6.622792 7.956531 7.575587 8.945552 7.942205 6.903316 9.286041 2.763824 7.590021 8.135649 6.406749 4.178943 9.283439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118064 0.1471588 0.1237011 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021631735 -1580.19021631744 -0.000000000080 -1580.19021632 2 1.574897486501e+03 -7.982204528939e+03 2.693959044018e+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= 780000000 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 77.58% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.03D+02 6.80D+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= 6.14D+01 1.83D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.54D-01 8.45D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.06D-03 5.80D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.44D-05 3.12D-04. 107 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.47D-08 1.37D-05. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.69D-11 5.23D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.07D-14 2.59D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.14D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 731 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.548 -30.294 198.153 0.740 -0.891 168.303 406.133 -37.970 286.360 -5.769 -9.922 272.138 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88277.300S Fri Dec 10 21:38:59 2021 -5.92738823e-01 1.52309441e+00 -1.32561892e-01 3.00547563e+02 -3.02944694e+01 1.98152556e+02 7.39775741e-01 -8.91455185e-01 1.68303272e+02 -3.2516 -1.8668 -0.0014 -0.0010 -0.0009 3.8006 15.5183 26.1330 34.3487 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 15.4926 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-0.000001171 0.000002993 -0.000004865 -0.000001871 0.000000365 0.000001240 0.000004412 0.000004228 0.000012268 0.000001084 -0.000002474 0.000002383 0.000002778 0.000000326 0.000001826 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 10-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/CONF167/op #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 CONF167 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 2133.1989339166 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 -0.0411518145 0.000000 6.078946 0.000000 5.181544 2.174351 0.000000 6.108918 2.174902 2.170255 0.000000 7.383679 4.499637 6.370107 5.775759 0.000000 8.122407 3.883310 5.739663 4.253687 2.945215 0.000000 5.950887 2.983764 4.233229 2.918533 3.394895 2.289054 0.000000 10.341906 5.689689 7.645526 6.083981 4.230969 2.228936 4.499361 0.000000 6.770480 3.025134 4.789281 3.628039 2.387410 1.400230 1.270731 3.581126 0.000000 6.678658 3.083234 4.991174 4.452616 1.417218 2.481498 2.482559 4.230333 1.517492 0.000000 7.408969 5.220385 6.958897 6.756537 1.433030 4.359412 4.553789 5.510439 3.678787 2.390899 0.000000 4.555096 2.975545 3.673515 2.989235 3.859306 3.609057 1.398120 5.837096 2.345204 2.914966 4.678153 0.000000 8.150872 5.337741 7.142952 7.192712 2.487678 5.033483 5.455353 5.917734 4.468975 3.006775 1.528089 5.595038 0.000000 4.021456 2.374069 2.374633 2.377195 4.788013 4.510983 2.452156 6.698167 3.279861 3.610474 5.439802 1.407977 6.078316 0.000000 4.020252 4.280823 4.786066 4.302551 4.106130 4.453803 2.419618 6.612203 3.224718 3.579321 4.702989 1.400968 5.855343 2.412402 0.000000 2.723001 3.441557 2.708962 3.456841 5.713221 5.844052 3.721788 8.048073 4.549832 4.656296 6.105588 2.435144 6.729471 1.394583 2.785084 0.000000 8.746626 4.566200 6.152441 4.296115 4.289982 1.394880 2.813749 2.264849 2.488817 3.813259 5.718061 4.207637 6.424914 5.063955 5.071195 6.421958 0.000000 9.523929 5.937780 7.942549 7.747878 3.008850 5.023075 6.045858 5.310238 4.876681 3.623303 2.556322 6.491247 1.530278 7.036972 6.901193 7.872273 6.337683 0.000000 9.250925 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4.139700 2.141775 1.098147 2.834051 3.670772 2.876989 4.065976 4.531034 5.138461 4.040470 3.227684 2.910228 3.932370 5.510083 5.763439 4.679768 0.000000 5.680217 2.859858 4.456407 4.313128 2.078906 3.380189 2.603179 5.286451 2.132562 1.094327 2.548396 2.463117 3.172367 2.958083 3.017427 3.789784 4.604645 4.161022 4.020553 3.456173 3.832800 4.154854 5.566790 1.771390 0.000000 6.456598 5.141400 6.614480 6.624463 2.072929 4.844677 4.499493 6.300402 3.890381 2.646435 1.099655 4.295024 2.171073 4.977271 4.119561 5.428603 6.162646 3.503420 5.034632 5.729320 4.649937 5.275732 6.891624 3.257760 2.338907 0.000000 8.106562 6.238538 7.984085 7.657203 2.005068 4.854765 5.235310 5.736796 4.359156 3.274604 1.092399 5.434497 2.165157 6.336373 5.280327 6.985944 6.145910 2.821155 4.616178 6.964193 6.038562 6.846525 6.563218 3.765958 3.534164 1.774814 0.000000 8.379994 6.193487 7.849217 8.088278 3.388844 6.088599 6.363760 6.962172 5.457149 3.980172 2.125279 6.349095 1.096029 6.782341 6.451432 7.262171 7.481039 2.167624 5.784620 7.143024 6.949724 7.335530 7.900284 3.917248 3.960521 2.454252 2.461269 0.000000 7.647468 4.540982 6.271682 6.532835 2.821074 4.992415 5.190341 6.079228 4.291617 2.791565 2.163250 5.222401 1.095860 5.471544 5.654341 6.089477 6.366767 2.167672 4.854812 5.595103 6.250555 6.447025 6.887088 2.442425 2.766343 2.478965 3.069006 1.748349 0.000000 4.878898 4.999823 5.753879 5.017034 3.864073 4.288977 2.624445 6.295736 3.247303 3.681265 4.524291 2.141682 5.853537 3.390186 1.083081 3.868101 4.875396 6.803460 5.343781 4.659917 2.149656 3.388006 6.047761 4.736094 3.356498 4.045941 4.899205 6.448600 5.850937 0.000000 2.860789 3.677150 2.342519 3.688101 6.553446 6.626311 4.598592 8.783410 5.375052 5.413778 6.880152 3.413899 7.330086 2.150837 3.865969 1.080888 7.174421 8.468854 7.769105 2.706931 3.395220 2.146640 8.459317 5.733389 4.536947 6.204099 7.816382 7.824511 6.575819 4.948989 0.000000 8.293832 4.521510 5.776659 3.759710 4.891372 2.155851 2.593878 3.324992 2.777533 4.260214 6.297624 3.885955 7.090686 4.677569 4.757692 5.992873 1.075016 7.173190 3.247787 4.529445 6.052531 6.570200 2.240741 4.591331 4.855484 6.582779 6.777559 8.123243 6.949785 4.642233 6.728616 0.000000 10.123521 6.836334 8.855425 8.527364 3.303377 5.406591 6.559794 5.457516 5.381545 4.242484 2.798774 7.061394 2.178211 7.760122 7.326739 8.597058 6.670124 1.093999 4.570370 7.919790 8.202423 8.792905 6.660245 4.039344 4.834947 3.810520 2.622568 2.541913 3.082054 7.075434 9.270368 7.552259 0.000000 10.143780 6.380325 8.337087 8.314051 4.031883 5.866339 6.893672 6.029301 5.735214 4.455899 3.501890 7.297219 2.176859 7.692687 7.781038 8.483090 7.150387 1.092521 5.111336 7.605817 8.558703 8.881272 7.197155 3.874521 4.911110 4.329901 3.801627 2.498746 2.516018 7.768723 8.976363 7.993699 1.769059 0.000000 9.534797 5.381046 7.487104 7.074687 2.755638 4.164344 5.453185 4.306813 4.221451 3.175212 2.854872 6.087821 2.180172 6.654207 6.660355 7.638880 5.420848 1.092480 3.350891 6.559290 7.639276 8.078560 5.450962 2.640607 3.930477 3.846965 3.235357 3.082339 2.525042 6.567224 8.244395 6.301130 1.763142 1.763231 0.000000 9.287576 4.914739 7.037407 5.982265 2.414842 2.160086 4.065648 2.125322 2.825006 2.679666 3.513336 5.115715 3.798747 5.950572 5.776972 7.169006 3.252854 3.259230 1.076524 5.862501 7.020310 7.628438 3.196135 2.530137 3.766587 4.402302 3.818029 4.837814 4.043871 5.524774 7.911026 4.225402 3.500089 4.082267 2.320459 0.000000 2.867037 6.005536 6.015481 6.038313 5.670349 6.555494 4.567865 8.664366 5.314385 5.375660 5.834414 3.410549 6.998383 3.870988 2.150455 3.394898 7.181887 8.265530 7.622319 5.377221 1.082572 2.149119 8.425213 6.321061 4.605468 4.961921 6.267140 7.308809 6.843583 2.483964 4.286128 6.826654 8.618452 9.108197 8.250687 7.676506 0.000000 10.925779 6.452190 8.044812 6.106448 5.931854 3.248917 5.007109 2.154694 4.576516 5.700859 7.321359 6.398759 7.883999 7.212341 7.212043 8.580562 2.194768 7.416635 3.165349 6.856945 8.576126 9.176971 1.078571 5.730332 6.622792 7.956531 7.575587 8.945552 7.942205 6.903316 9.286041 2.763824 7.590021 8.135649 6.406749 4.178943 9.283439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118064 0.1471588 0.1237011 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021631756 -1580.19021631740 0.000000000166 -1580.19021632 2 1.574897486537e+03 -7.982204529715e+03 2.693959044758e+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. PT1416S Fri Dec 10 21:40:05 2021 GINC-BELVIS16 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF167 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1902163 RMSD=8.346e-10 Dipole=-0.5580502,1.4929627,0.3851893 Quadrupole=-13.2873555,6.8183198,6.4690357,4.2194457,5.4285985,3.3768705 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1282436144 1.5831684327 -0.1504478625 0 -0.2249711744 -1.5438356528 1.6196785449 0 -2.2600468649 -2.3018071135 1.7280645325 0 -0.9725873859 -2.8884308921 0.0823651378 0 2.2430667915 1.9091824839 0.1256290957 0 2.5922348418 -0.8101216242 -0.9503627247 0 0.3233865451 -0.5827155622 -1.1513138165 0 4.7711730599 -1.259030019 -1.0877175855 0 1.3873139764 -0.2099014234 -0.5649479312 0 1.4668832342 0.80573753 0.5597419113 0 2.0475379253 3.1002416238 0.8981065463 0 -0.9345153671 -0.0498489567 -0.8538649312 0 2.5006237542 2.9865928796 2.3530477721 0 -1.797616653 -0.6590019604 0.0769340931 0 -1.4015212156 1.0627271005 -1.5657584431 0 -3.0808996258 -0.1569298448 0.291340548 0 2.7269833945 -1.8685397794 -1.8488533664 0 3.9653004881 2.5694194047 2.5028490334 0 3.878900366 -0.4918773626 -0.5314302429 0 -1.3230210922 -1.8497823313 0.868090219 0 -2.6779861917 1.5672987416 -1.3527061607 0 -3.5123995199 0.9521942868 -0.4237684273 0 4.0619976172 -2.1245043833 -1.9099918996 0 1.9035061082 0.3230360498 1.4442120487 0 0.4495927446 1.1167495132 0.8165358692 0 0.9885681137 3.392478616 0.8488864801 0 2.6342571165 3.859685071 0.3762427022 0 2.3376238743 3.9659909285 2.8172575561 0 1.8517584929 2.2882453881 2.8935968787 0 -0.7455298162 1.5246232646 -2.2933517892 0 -3.7340203416 -0.6276219891 1.0125909574 0 1.8661952711 -2.3131842786 -2.3146802801 0 4.6277144702 3.258621485 1.970831468 0 4.2648868877 2.5562144503 3.5534084892 0 4.1377548896 1.5696712177 2.097539998 0 4.0698943911 0.3299335346 0.1371893258 0 -3.0253772047 2.4310751152 -1.9051297821 0 4.5652598855 -2.8813176477 -2.4907459356 Gaussian 16 10-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/CONF167/op #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 CONF167 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 2133.1989339166 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 -0.0411518145 0.000000 6.078946 0.000000 5.181544 2.174351 0.000000 6.108918 2.174902 2.170255 0.000000 7.383679 4.499637 6.370107 5.775759 0.000000 8.122407 3.883310 5.739663 4.253687 2.945215 0.000000 5.950887 2.983764 4.233229 2.918533 3.394895 2.289054 0.000000 10.341906 5.689689 7.645526 6.083981 4.230969 2.228936 4.499361 0.000000 6.770480 3.025134 4.789281 3.628039 2.387410 1.400230 1.270731 3.581126 0.000000 6.678658 3.083234 4.991174 4.452616 1.417218 2.481498 2.482559 4.230333 1.517492 0.000000 7.408969 5.220385 6.958897 6.756537 1.433030 4.359412 4.553789 5.510439 3.678787 2.390899 0.000000 4.555096 2.975545 3.673515 2.989235 3.859306 3.609057 1.398120 5.837096 2.345204 2.914966 4.678153 0.000000 8.150872 5.337741 7.142952 7.192712 2.487678 5.033483 5.455353 5.917734 4.468975 3.006775 1.528089 5.595038 0.000000 4.021456 2.374069 2.374633 2.377195 4.788013 4.510983 2.452156 6.698167 3.279861 3.610474 5.439802 1.407977 6.078316 0.000000 4.020252 4.280823 4.786066 4.302551 4.106130 4.453803 2.419618 6.612203 3.224718 3.579321 4.702989 1.400968 5.855343 2.412402 0.000000 2.723001 3.441557 2.708962 3.456841 5.713221 5.844052 3.721788 8.048073 4.549832 4.656296 6.105588 2.435144 6.729471 1.394583 2.785084 0.000000 8.746626 4.566200 6.152441 4.296115 4.289982 1.394880 2.813749 2.264849 2.488817 3.813259 5.718061 4.207637 6.424914 5.063955 5.071195 6.421958 0.000000 9.523929 5.937780 7.942549 7.747878 3.008850 5.023075 6.045858 5.310238 4.876681 3.623303 2.556322 6.491247 1.530278 7.036972 6.901193 7.872273 6.337683 0.000000 9.250925 4.751384 6.787329 5.445838 2.978719 1.390069 3.610289 1.301587 2.507715 2.948269 4.277941 4.844412 4.724364 5.711469 5.600847 7.016264 2.226593 4.311131 0.000000 5.225159 1.365358 1.349778 1.348688 5.234314 4.440371 2.897259 6.427548 3.476884 3.863992 5.988682 2.521076 6.341599 1.506362 3.796379 2.507693 4.876953 7.082946 5.555407 0.000000 2.729366 4.952930 4.963447 4.982102 5.149672 5.795622 3.697480 7.971720 4.506181 4.627891 5.454049 2.429753 6.524186 2.788429 1.389009 2.416235 6.423772 7.746148 6.921522 4.294684 0.000000 1.756071 4.605760 4.097230 4.632194 5.860295 6.375705 4.195060 8.599297 5.037618 5.077598 6.105274 2.799028 6.928632 2.405647 2.402533 1.388427 6.994091 8.191246 7.531816 3.783299 1.391950 0.000000 10.064957 5.583355 7.296241 5.468100 4.870615 2.192873 4.114598 1.388564 3.553700 4.628231 6.264298 5.512236 6.836279 6.358510 6.334586 7.729049 1.360705 6.443247 2.144628 6.065611 7.705022 8.309418 0.000000 7.319589 2.836620 4.930066 4.521069 2.090412 2.737222 3.170791 4.139700 2.141775 1.098147 2.834051 3.670772 2.876989 4.065976 4.531034 5.138461 4.040470 3.227684 2.910228 3.932370 5.510083 5.763439 4.679768 0.000000 5.680217 2.859858 4.456407 4.313128 2.078906 3.380189 2.603179 5.286451 2.132562 1.094327 2.548396 2.463117 3.172367 2.958083 3.017427 3.789784 4.604645 4.161022 4.020553 3.456173 3.832800 4.154854 5.566790 1.771390 0.000000 6.456598 5.141400 6.614480 6.624463 2.072929 4.844677 4.499493 6.300402 3.890381 2.646435 1.099655 4.295024 2.171073 4.977271 4.119561 5.428603 6.162646 3.503420 5.034632 5.729320 4.649937 5.275732 6.891624 3.257760 2.338907 0.000000 8.106562 6.238538 7.984085 7.657203 2.005068 4.854765 5.235310 5.736796 4.359156 3.274604 1.092399 5.434497 2.165157 6.336373 5.280327 6.985944 6.145910 2.821155 4.616178 6.964193 6.038562 6.846525 6.563218 3.765958 3.534164 1.774814 0.000000 8.379994 6.193487 7.849217 8.088278 3.388844 6.088599 6.363760 6.962172 5.457149 3.980172 2.125279 6.349095 1.096029 6.782341 6.451432 7.262171 7.481039 2.167624 5.784620 7.143024 6.949724 7.335530 7.900284 3.917248 3.960521 2.454252 2.461269 0.000000 7.647468 4.540982 6.271682 6.532835 2.821074 4.992415 5.190341 6.079228 4.291617 2.791565 2.163250 5.222401 1.095860 5.471544 5.654341 6.089477 6.366767 2.167672 4.854812 5.595103 6.250555 6.447025 6.887088 2.442425 2.766343 2.478965 3.069006 1.748349 0.000000 4.878898 4.999823 5.753879 5.017034 3.864073 4.288977 2.624445 6.295736 3.247303 3.681265 4.524291 2.141682 5.853537 3.390186 1.083081 3.868101 4.875396 6.803460 5.343781 4.659917 2.149656 3.388006 6.047761 4.736094 3.356498 4.045941 4.899205 6.448600 5.850937 0.000000 2.860789 3.677150 2.342519 3.688101 6.553446 6.626311 4.598592 8.783410 5.375052 5.413778 6.880152 3.413899 7.330086 2.150837 3.865969 1.080888 7.174421 8.468854 7.769105 2.706931 3.395220 2.146640 8.459317 5.733389 4.536947 6.204099 7.816382 7.824511 6.575819 4.948989 0.000000 8.293832 4.521510 5.776659 3.759710 4.891372 2.155851 2.593878 3.324992 2.777533 4.260214 6.297624 3.885955 7.090686 4.677569 4.757692 5.992873 1.075016 7.173190 3.247787 4.529445 6.052531 6.570200 2.240741 4.591331 4.855484 6.582779 6.777559 8.123243 6.949785 4.642233 6.728616 0.000000 10.123521 6.836334 8.855425 8.527364 3.303377 5.406591 6.559794 5.457516 5.381545 4.242484 2.798774 7.061394 2.178211 7.760122 7.326739 8.597058 6.670124 1.093999 4.570370 7.919790 8.202423 8.792905 6.660245 4.039344 4.834947 3.810520 2.622568 2.541913 3.082054 7.075434 9.270368 7.552259 0.000000 10.143780 6.380325 8.337087 8.314051 4.031883 5.866339 6.893672 6.029301 5.735214 4.455899 3.501890 7.297219 2.176859 7.692687 7.781038 8.483090 7.150387 1.092521 5.111336 7.605817 8.558703 8.881272 7.197155 3.874521 4.911110 4.329901 3.801627 2.498746 2.516018 7.768723 8.976363 7.993699 1.769059 0.000000 9.534797 5.381046 7.487104 7.074687 2.755638 4.164344 5.453185 4.306813 4.221451 3.175212 2.854872 6.087821 2.180172 6.654207 6.660355 7.638880 5.420848 1.092480 3.350891 6.559290 7.639276 8.078560 5.450962 2.640607 3.930477 3.846965 3.235357 3.082339 2.525042 6.567224 8.244395 6.301130 1.763142 1.763231 0.000000 9.287576 4.914739 7.037407 5.982265 2.414842 2.160086 4.065648 2.125322 2.825006 2.679666 3.513336 5.115715 3.798747 5.950572 5.776972 7.169006 3.252854 3.259230 1.076524 5.862501 7.020310 7.628438 3.196135 2.530137 3.766587 4.402302 3.818029 4.837814 4.043871 5.524774 7.911026 4.225402 3.500089 4.082267 2.320459 0.000000 2.867037 6.005536 6.015481 6.038313 5.670349 6.555494 4.567865 8.664366 5.314385 5.375660 5.834414 3.410549 6.998383 3.870988 2.150455 3.394898 7.181887 8.265530 7.622319 5.377221 1.082572 2.149119 8.425213 6.321061 4.605468 4.961921 6.267140 7.308809 6.843583 2.483964 4.286128 6.826654 8.618452 9.108197 8.250687 7.676506 0.000000 10.925779 6.452190 8.044812 6.106448 5.931854 3.248917 5.007109 2.154694 4.576516 5.700859 7.321359 6.398759 7.883999 7.212341 7.212043 8.580562 2.194768 7.416635 3.165349 6.856945 8.576126 9.176971 1.078571 5.730332 6.622792 7.956531 7.575587 8.945552 7.942205 6.903316 9.286041 2.763824 7.590021 8.135649 6.406749 4.178943 9.283439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118064 0.1471588 0.1237011 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021631756 -1580.19021631755 0.000000000012 -1580.19021632 2 1.574897486537e+03 -7.982204529715e+03 2.693959044758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1039 302.11 0.0034 0.000 88 90 0.62204 88 91 -0.19858 89 90 -0.22010 -1580.03940125 2 Singlet-A 4.2922 288.86 0.0486 0.000 88 90 0.23104 89 90 0.64577 89 91 -0.13615 3 Singlet-A 4.5948 269.84 0.0571 0.000 84 92 0.18841 88 90 0.17315 88 91 0.55526 88 92 -0.11880 89 91 -0.29877 4 Singlet-A 4.7217 262.59 0.0064 0.000 88 91 0.29286 89 90 0.12755 89 91 0.61539 5 Singlet-A 4.9976 248.09 0.0018 0.000 87 90 0.62367 87 91 -0.29385 6 Singlet-A 5.0454 245.74 0.0061 0.000 89 92 0.69769 7 Singlet-A 5.1448 240.99 0.4724 0.000 84 90 -0.13979 85 90 -0.10498 86 90 0.34225 88 91 0.11087 88 92 0.55910 8 Singlet-A 5.2134 237.82 0.0257 0.000 85 90 0.62571 85 91 -0.21347 86 90 -0.11422 88 92 0.18584 9 Singlet-A 5.3799 230.46 0.0199 0.000 84 90 0.14490 85 90 0.16721 86 90 0.55539 86 91 0.24235 88 92 -0.22515 10 Singlet-A 5.6153 220.80 0.1504 0.000 84 90 -0.21076 86 90 -0.11299 86 91 0.59150 86 92 0.12428 87 91 0.16067 PT38744.800S Fri Dec 10 22:08:12 2021 GINC-BELVIS16 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF167 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1902163 RMSD=7.779e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1282436144 1.5831684327 -0.1504478625 0 -0.2249711744 -1.5438356528 1.6196785449 0 -2.2600468649 -2.3018071135 1.7280645325 0 -0.9725873859 -2.8884308921 0.0823651378 0 2.2430667915 1.9091824839 0.1256290957 0 2.5922348418 -0.8101216242 -0.9503627247 0 0.3233865451 -0.5827155622 -1.1513138165 0 4.7711730599 -1.259030019 -1.0877175855 0 1.3873139764 -0.2099014234 -0.5649479312 0 1.4668832342 0.80573753 0.5597419113 0 2.0475379253 3.1002416238 0.8981065463 0 -0.9345153671 -0.0498489567 -0.8538649312 0 2.5006237542 2.9865928796 2.3530477721 0 -1.797616653 -0.6590019604 0.0769340931 0 -1.4015212156 1.0627271005 -1.5657584431 0 -3.0808996258 -0.1569298448 0.291340548 0 2.7269833945 -1.8685397794 -1.8488533664 0 3.9653004881 2.5694194047 2.5028490334 0 3.878900366 -0.4918773626 -0.5314302429 0 -1.3230210922 -1.8497823313 0.868090219 0 -2.6779861917 1.5672987416 -1.3527061607 0 -3.5123995199 0.9521942868 -0.4237684273 0 4.0619976172 -2.1245043833 -1.9099918996 0 1.9035061082 0.3230360498 1.4442120487 0 0.4495927446 1.1167495132 0.8165358692 0 0.9885681137 3.392478616 0.8488864801 0 2.6342571165 3.859685071 0.3762427022 0 2.3376238743 3.9659909285 2.8172575561 0 1.8517584929 2.2882453881 2.8935968787 0 -0.7455298162 1.5246232646 -2.2933517892 0 -3.7340203416 -0.6276219891 1.0125909574 0 1.8661952711 -2.3131842786 -2.3146802801 0 4.6277144702 3.258621485 1.970831468 0 4.2648868877 2.5562144503 3.5534084892 0 4.1377548896 1.5696712177 2.097539998 0 4.0698943911 0.3299335346 0.1371893258 0 -3.0253772047 2.4310751152 -1.9051297821 0 4.5652598855 -2.8813176477 -2.4907459356 Gaussian 16 10-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/CONF167/op #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 CONF167 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 2133.1989339166 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 -0.0411518145 0.000000 6.078946 0.000000 5.181544 2.174351 0.000000 6.108918 2.174902 2.170255 0.000000 7.383679 4.499637 6.370107 5.775759 0.000000 8.122407 3.883310 5.739663 4.253687 2.945215 0.000000 5.950887 2.983764 4.233229 2.918533 3.394895 2.289054 0.000000 10.341906 5.689689 7.645526 6.083981 4.230969 2.228936 4.499361 0.000000 6.770480 3.025134 4.789281 3.628039 2.387410 1.400230 1.270731 3.581126 0.000000 6.678658 3.083234 4.991174 4.452616 1.417218 2.481498 2.482559 4.230333 1.517492 0.000000 7.408969 5.220385 6.958897 6.756537 1.433030 4.359412 4.553789 5.510439 3.678787 2.390899 0.000000 4.555096 2.975545 3.673515 2.989235 3.859306 3.609057 1.398120 5.837096 2.345204 2.914966 4.678153 0.000000 8.150872 5.337741 7.142952 7.192712 2.487678 5.033483 5.455353 5.917734 4.468975 3.006775 1.528089 5.595038 0.000000 4.021456 2.374069 2.374633 2.377195 4.788013 4.510983 2.452156 6.698167 3.279861 3.610474 5.439802 1.407977 6.078316 0.000000 4.020252 4.280823 4.786066 4.302551 4.106130 4.453803 2.419618 6.612203 3.224718 3.579321 4.702989 1.400968 5.855343 2.412402 0.000000 2.723001 3.441557 2.708962 3.456841 5.713221 5.844052 3.721788 8.048073 4.549832 4.656296 6.105588 2.435144 6.729471 1.394583 2.785084 0.000000 8.746626 4.566200 6.152441 4.296115 4.289982 1.394880 2.813749 2.264849 2.488817 3.813259 5.718061 4.207637 6.424914 5.063955 5.071195 6.421958 0.000000 9.523929 5.937780 7.942549 7.747878 3.008850 5.023075 6.045858 5.310238 4.876681 3.623303 2.556322 6.491247 1.530278 7.036972 6.901193 7.872273 6.337683 0.000000 9.250925 4.751384 6.787329 5.445838 2.978719 1.390069 3.610289 1.301587 2.507715 2.948269 4.277941 4.844412 4.724364 5.711469 5.600847 7.016264 2.226593 4.311131 0.000000 5.225159 1.365358 1.349778 1.348688 5.234314 4.440371 2.897259 6.427548 3.476884 3.863992 5.988682 2.521076 6.341599 1.506362 3.796379 2.507693 4.876953 7.082946 5.555407 0.000000 2.729366 4.952930 4.963447 4.982102 5.149672 5.795622 3.697480 7.971720 4.506181 4.627891 5.454049 2.429753 6.524186 2.788429 1.389009 2.416235 6.423772 7.746148 6.921522 4.294684 0.000000 1.756071 4.605760 4.097230 4.632194 5.860295 6.375705 4.195060 8.599297 5.037618 5.077598 6.105274 2.799028 6.928632 2.405647 2.402533 1.388427 6.994091 8.191246 7.531816 3.783299 1.391950 0.000000 10.064957 5.583355 7.296241 5.468100 4.870615 2.192873 4.114598 1.388564 3.553700 4.628231 6.264298 5.512236 6.836279 6.358510 6.334586 7.729049 1.360705 6.443247 2.144628 6.065611 7.705022 8.309418 0.000000 7.319589 2.836620 4.930066 4.521069 2.090412 2.737222 3.170791 4.139700 2.141775 1.098147 2.834051 3.670772 2.876989 4.065976 4.531034 5.138461 4.040470 3.227684 2.910228 3.932370 5.510083 5.763439 4.679768 0.000000 5.680217 2.859858 4.456407 4.313128 2.078906 3.380189 2.603179 5.286451 2.132562 1.094327 2.548396 2.463117 3.172367 2.958083 3.017427 3.789784 4.604645 4.161022 4.020553 3.456173 3.832800 4.154854 5.566790 1.771390 0.000000 6.456598 5.141400 6.614480 6.624463 2.072929 4.844677 4.499493 6.300402 3.890381 2.646435 1.099655 4.295024 2.171073 4.977271 4.119561 5.428603 6.162646 3.503420 5.034632 5.729320 4.649937 5.275732 6.891624 3.257760 2.338907 0.000000 8.106562 6.238538 7.984085 7.657203 2.005068 4.854765 5.235310 5.736796 4.359156 3.274604 1.092399 5.434497 2.165157 6.336373 5.280327 6.985944 6.145910 2.821155 4.616178 6.964193 6.038562 6.846525 6.563218 3.765958 3.534164 1.774814 0.000000 8.379994 6.193487 7.849217 8.088278 3.388844 6.088599 6.363760 6.962172 5.457149 3.980172 2.125279 6.349095 1.096029 6.782341 6.451432 7.262171 7.481039 2.167624 5.784620 7.143024 6.949724 7.335530 7.900284 3.917248 3.960521 2.454252 2.461269 0.000000 7.647468 4.540982 6.271682 6.532835 2.821074 4.992415 5.190341 6.079228 4.291617 2.791565 2.163250 5.222401 1.095860 5.471544 5.654341 6.089477 6.366767 2.167672 4.854812 5.595103 6.250555 6.447025 6.887088 2.442425 2.766343 2.478965 3.069006 1.748349 0.000000 4.878898 4.999823 5.753879 5.017034 3.864073 4.288977 2.624445 6.295736 3.247303 3.681265 4.524291 2.141682 5.853537 3.390186 1.083081 3.868101 4.875396 6.803460 5.343781 4.659917 2.149656 3.388006 6.047761 4.736094 3.356498 4.045941 4.899205 6.448600 5.850937 0.000000 2.860789 3.677150 2.342519 3.688101 6.553446 6.626311 4.598592 8.783410 5.375052 5.413778 6.880152 3.413899 7.330086 2.150837 3.865969 1.080888 7.174421 8.468854 7.769105 2.706931 3.395220 2.146640 8.459317 5.733389 4.536947 6.204099 7.816382 7.824511 6.575819 4.948989 0.000000 8.293832 4.521510 5.776659 3.759710 4.891372 2.155851 2.593878 3.324992 2.777533 4.260214 6.297624 3.885955 7.090686 4.677569 4.757692 5.992873 1.075016 7.173190 3.247787 4.529445 6.052531 6.570200 2.240741 4.591331 4.855484 6.582779 6.777559 8.123243 6.949785 4.642233 6.728616 0.000000 10.123521 6.836334 8.855425 8.527364 3.303377 5.406591 6.559794 5.457516 5.381545 4.242484 2.798774 7.061394 2.178211 7.760122 7.326739 8.597058 6.670124 1.093999 4.570370 7.919790 8.202423 8.792905 6.660245 4.039344 4.834947 3.810520 2.622568 2.541913 3.082054 7.075434 9.270368 7.552259 0.000000 10.143780 6.380325 8.337087 8.314051 4.031883 5.866339 6.893672 6.029301 5.735214 4.455899 3.501890 7.297219 2.176859 7.692687 7.781038 8.483090 7.150387 1.092521 5.111336 7.605817 8.558703 8.881272 7.197155 3.874521 4.911110 4.329901 3.801627 2.498746 2.516018 7.768723 8.976363 7.993699 1.769059 0.000000 9.534797 5.381046 7.487104 7.074687 2.755638 4.164344 5.453185 4.306813 4.221451 3.175212 2.854872 6.087821 2.180172 6.654207 6.660355 7.638880 5.420848 1.092480 3.350891 6.559290 7.639276 8.078560 5.450962 2.640607 3.930477 3.846965 3.235357 3.082339 2.525042 6.567224 8.244395 6.301130 1.763142 1.763231 0.000000 9.287576 4.914739 7.037407 5.982265 2.414842 2.160086 4.065648 2.125322 2.825006 2.679666 3.513336 5.115715 3.798747 5.950572 5.776972 7.169006 3.252854 3.259230 1.076524 5.862501 7.020310 7.628438 3.196135 2.530137 3.766587 4.402302 3.818029 4.837814 4.043871 5.524774 7.911026 4.225402 3.500089 4.082267 2.320459 0.000000 2.867037 6.005536 6.015481 6.038313 5.670349 6.555494 4.567865 8.664366 5.314385 5.375660 5.834414 3.410549 6.998383 3.870988 2.150455 3.394898 7.181887 8.265530 7.622319 5.377221 1.082572 2.149119 8.425213 6.321061 4.605468 4.961921 6.267140 7.308809 6.843583 2.483964 4.286128 6.826654 8.618452 9.108197 8.250687 7.676506 0.000000 10.925779 6.452190 8.044812 6.106448 5.931854 3.248917 5.007109 2.154694 4.576516 5.700859 7.321359 6.398759 7.883999 7.212341 7.212043 8.580562 2.194768 7.416635 3.165349 6.856945 8.576126 9.176971 1.078571 5.730332 6.622792 7.956531 7.575587 8.945552 7.942205 6.903316 9.286041 2.763824 7.590021 8.135649 6.406749 4.178943 9.283439 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118064 0.1471588 0.1237011 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= 1.18D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.71D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1158 1156 1156 1156 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19440659631 -1580.23306890922 -0.038662312901 -1580.27170839445 -0.038639485234 -1580.27245049525 -0.000742100803 -1580.27251313874 -0.000062643486 -1580.27252049031 -0.000007351569 -1580.27252229271 -0.000001802407 -1580.27252236192 -0.000000069202 -1580.27252239032 -0.000000028402 -1580.27252239112 -0.000000000799 -1580.27252239142 -0.000000000302 -1580.27252239122 0.000000000203 -1580.27252239127 -0.000000000056 -1580.27252239 13 1.574512845213e+03 -7.982403812865e+03 2.694460663159e+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. PT38917.400S Fri Dec 10 22:35:20 2021 GINC-BELVIS16 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF167 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2725224 RMSD=2.305e-09 Dipole=-0.489157,1.432793,0.3758333 Quadrupole=-13.0918539,6.7126696,6.3791843,4.388204,5.2835335,3.2547753 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1282436144 1.5831684327 -0.1504478625 0 -0.2249711744 -1.5438356528 1.6196785449 0 -2.2600468649 -2.3018071135 1.7280645325 0 -0.9725873859 -2.8884308921 0.0823651378 0 2.2430667915 1.9091824839 0.1256290957 0 2.5922348418 -0.8101216242 -0.9503627247 0 0.3233865451 -0.5827155622 -1.1513138165 0 4.7711730599 -1.259030019 -1.0877175855 0 1.3873139764 -0.2099014234 -0.5649479312 0 1.4668832342 0.80573753 0.5597419113 0 2.0475379253 3.1002416238 0.8981065463 0 -0.9345153671 -0.0498489567 -0.8538649312 0 2.5006237542 2.9865928796 2.3530477721 0 -1.797616653 -0.6590019604 0.0769340931 0 -1.4015212156 1.0627271005 -1.5657584431 0 -3.0808996258 -0.1569298448 0.291340548 0 2.7269833945 -1.8685397794 -1.8488533664 0 3.9653004881 2.5694194047 2.5028490334 0 3.878900366 -0.4918773626 -0.5314302429 0 -1.3230210922 -1.8497823313 0.868090219 0 -2.6779861917 1.5672987416 -1.3527061607 0 -3.5123995199 0.9521942868 -0.4237684273 0 4.0619976172 -2.1245043833 -1.9099918996 0 1.9035061082 0.3230360498 1.4442120487 0 0.4495927446 1.1167495132 0.8165358692 0 0.9885681137 3.392478616 0.8488864801 0 2.6342571165 3.859685071 0.3762427022 0 2.3376238743 3.9659909285 2.8172575561 0 1.8517584929 2.2882453881 2.8935968787 0 -0.7455298162 1.5246232646 -2.2933517892 0 -3.7340203416 -0.6276219891 1.0125909574 0 1.8661952711 -2.3131842786 -2.3146802801 0 4.6277144702 3.258621485 1.970831468 0 4.2648868877 2.5562144503 3.5534084892 0 4.1377548896 1.5696712177 2.097539998 0 4.0698943911 0.3299335346 0.1371893258 0 -3.0253772047 2.4310751152 -1.9051297821 0 4.5652598855 -2.8813176477 -2.4907459356